Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63991/Gau-7650.inp -scrdir=/home/scan-user-1/run/63991/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7651. 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 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729249.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- N(CH3)3(CH2CN) Freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.48588 0.19643 0.02223 C -0.02475 0.91638 -1.22483 H -0.40314 1.93881 -1.20583 H 1.06478 0.92334 -1.23615 H -0.40272 0.38869 -2.10089 C 0.03725 0.91945 1.24553 H -0.34015 1.9425 1.23787 H -0.3036 0.39761 2.13927 H 1.12606 0.92156 1.20218 C 0.03742 -1.22448 0.00853 H -0.30615 -1.73802 0.90605 H -0.33712 -1.72944 -0.88242 H 1.12624 -1.18718 -0.0117 C -2.01165 0.19436 0.02683 H -2.34788 -0.30364 -0.88691 H -2.34686 1.23502 0.0024 C -2.54819 -0.4849 1.20246 N -2.95254 -1.02895 2.14332 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 7 0 -0.485879 0.196431 0.022231 2 6 0 -0.024745 0.916382 -1.224833 3 1 0 -0.403142 1.938811 -1.205828 4 1 0 1.064775 0.923336 -1.236146 5 1 0 -0.402719 0.388692 -2.100888 6 6 0 0.037245 0.919453 1.245532 7 1 0 -0.340154 1.942498 1.237867 8 1 0 -0.303604 0.397610 2.139266 9 1 0 1.126060 0.921558 1.202180 10 6 0 0.037424 -1.224481 0.008534 11 1 0 -0.306154 -1.738017 0.906052 12 1 0 -0.337123 -1.729440 -0.882420 13 1 0 1.126244 -1.187181 -0.011695 14 6 0 -2.011646 0.194360 0.026832 15 1 0 -2.347884 -0.303641 -0.886909 16 1 0 -2.346862 1.235017 0.002403 17 6 0 -2.548193 -0.484900 1.202455 18 7 0 -2.952543 -1.028948 2.143321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512000 0.000000 3 H 2.133275 1.090370 0.000000 4 H 2.125190 1.089601 1.785186 0.000000 5 H 2.133428 1.090318 1.789972 1.785262 0.000000 6 C 1.514227 2.471145 2.691133 2.685993 3.416695 7 H 2.132547 2.686501 2.444509 3.022128 3.683139 8 H 2.134370 3.415267 3.684408 3.679980 4.241322 9 H 2.125191 2.686033 3.028492 2.439097 3.678501 10 C 1.514274 2.471508 3.416898 2.686596 2.691786 11 H 2.134369 3.415508 4.241286 3.681203 3.684278 12 H 2.132956 2.686113 3.683072 3.021202 2.444473 13 H 2.124729 2.687277 3.679239 2.440766 3.030814 14 C 1.525775 2.456778 2.673919 3.404539 2.674622 15 H 2.131589 2.645680 2.985351 3.643306 2.395149 16 H 2.131270 2.645726 2.394409 3.642858 2.986602 17 C 2.471898 3.771354 4.034284 4.580769 4.034637 18 N 3.476350 4.868344 5.150130 5.600987 5.150205 6 7 8 9 10 6 C 0.000000 7 H 1.090463 0.000000 8 H 1.089614 1.789004 0.000000 9 H 1.089680 1.787002 1.787901 0.000000 10 C 2.475200 3.418125 2.699537 2.686150 0.000000 11 H 2.700984 3.695598 2.466116 3.035172 1.089635 12 H 3.418328 4.240136 3.695410 3.676174 1.090444 13 H 2.684110 3.675135 3.030291 2.433161 1.089646 14 C 2.491775 2.704899 2.724169 3.428623 2.492415 15 H 3.425216 3.686569 3.718678 4.234819 2.709144 16 H 2.707197 2.460443 3.072839 3.687670 3.425491 17 C 2.942542 3.281608 2.587396 3.934242 2.942421 18 N 3.679827 4.058807 3.008648 4.617924 3.679056 11 12 13 14 15 11 H 0.000000 12 H 1.788761 0.000000 13 H 1.788140 1.787079 0.000000 14 C 2.723199 2.707725 3.428774 0.000000 15 H 3.072589 2.464971 3.690015 1.093610 0.000000 16 H 3.717526 3.689169 4.234348 1.093587 1.777173 17 C 2.585517 3.283963 3.933045 1.459920 2.106756 18 N 3.006158 4.060323 4.615803 2.619407 3.173953 16 17 18 16 H 0.000000 17 C 2.106840 0.000000 18 N 3.174258 1.159619 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4752496 1.7562260 1.7394168 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8877999918 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Symmetry not used in FoFCou. 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=85286519. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393756713 A.U. after 14 cycles Convg = 0.4100D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=83778874. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 4.65D+01 3.04D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 1.28D+01 1.23D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.59D-02 3.59D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 8.36D-05 1.42D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 1.23D-07 5.98D-05. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 1.10D-10 1.90D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 7.96D-14 5.66D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 59.10 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. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51511 -10.47135 -10.42989 -10.42459 Alpha occ. eigenvalues -- -10.42458 -10.40304 -1.21463 -1.07871 -0.97237 Alpha occ. eigenvalues -- -0.94003 -0.93734 -0.83537 -0.74402 -0.72364 Alpha occ. eigenvalues -- -0.71780 -0.66911 -0.65214 -0.61724 -0.60854 Alpha occ. eigenvalues -- -0.60046 -0.59338 -0.59178 -0.59113 -0.52551 Alpha occ. eigenvalues -- -0.50889 -0.50043 Alpha virt. eigenvalues -- -0.18175 -0.14117 -0.12378 -0.08307 -0.07819 Alpha virt. eigenvalues -- -0.07117 -0.06119 -0.04146 -0.03698 -0.03560 Alpha virt. eigenvalues -- -0.02094 -0.02032 -0.01666 0.00400 0.01318 Alpha virt. eigenvalues -- 0.02381 0.03358 0.03899 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27949 0.28837 0.29385 0.34985 0.36064 Alpha virt. eigenvalues -- 0.39367 0.41888 0.44266 0.47135 0.49050 Alpha virt. eigenvalues -- 0.52002 0.52636 0.54748 0.57866 0.58823 Alpha virt. eigenvalues -- 0.60947 0.61914 0.63643 0.64201 0.66901 Alpha virt. eigenvalues -- 0.68204 0.68242 0.69540 0.71480 0.72658 Alpha virt. eigenvalues -- 0.73283 0.74513 0.77622 0.77822 0.80146 Alpha virt. eigenvalues -- 0.81857 0.82385 0.99771 1.02749 1.09794 Alpha virt. eigenvalues -- 1.24646 1.25276 1.26117 1.26316 1.29053 Alpha virt. eigenvalues -- 1.30677 1.34488 1.37098 1.45172 1.52351 Alpha virt. eigenvalues -- 1.55044 1.60018 1.60918 1.61357 1.63369 Alpha virt. eigenvalues -- 1.65736 1.66692 1.68692 1.68952 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81548 1.81995 1.82649 1.83824 Alpha virt. eigenvalues -- 1.86017 1.86807 1.89069 1.89088 1.90510 Alpha virt. eigenvalues -- 1.90884 1.92016 1.94659 1.97176 2.07532 Alpha virt. eigenvalues -- 2.10282 2.11242 2.16832 2.20412 2.21352 Alpha virt. eigenvalues -- 2.31465 2.38784 2.40792 2.43285 2.43647 Alpha virt. eigenvalues -- 2.45514 2.46545 2.47905 2.49420 2.53362 Alpha virt. eigenvalues -- 2.61620 2.65556 2.67045 2.67450 2.71134 Alpha virt. eigenvalues -- 2.71232 2.73170 2.76838 2.80014 2.94406 Alpha virt. eigenvalues -- 2.99818 3.03143 3.03364 3.15006 3.19424 Alpha virt. eigenvalues -- 3.20226 3.21980 3.22352 3.23274 3.29893 Alpha virt. eigenvalues -- 3.31084 3.90473 3.97313 4.09729 4.30675 Alpha virt. eigenvalues -- 4.32272 4.33550 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853384 0.234919 -0.028739 -0.028027 -0.028726 0.229775 2 C 0.234919 4.926213 0.389351 0.391932 0.389365 -0.043483 3 H -0.028739 0.389351 0.495994 -0.022248 -0.023097 -0.002920 4 H -0.028027 0.391932 -0.022248 0.488245 -0.022232 -0.003015 5 H -0.028726 0.389365 -0.023097 -0.022232 0.495903 0.003734 6 C 0.229775 -0.043483 -0.002920 -0.003015 0.003734 4.953129 7 H -0.029756 -0.002722 0.003101 -0.000377 0.000010 0.388582 8 H -0.027981 0.003513 0.000025 -0.000007 -0.000173 0.387911 9 H -0.028118 -0.002943 -0.000406 0.002970 0.000033 0.389957 10 C 0.229772 -0.043421 0.003733 -0.003001 -0.002927 -0.044203 11 H -0.027979 0.003510 -0.000173 -0.000007 0.000025 -0.002691 12 H -0.029723 -0.002722 0.000011 -0.000378 0.003103 0.003658 13 H -0.028157 -0.002935 0.000032 0.002960 -0.000404 -0.003271 14 C 0.221284 -0.045911 -0.003100 0.003614 -0.003094 -0.042338 15 H -0.031044 -0.002256 -0.000473 -0.000017 0.003460 0.003584 16 H -0.031058 -0.002261 0.003464 -0.000017 -0.000472 -0.002945 17 C -0.037586 0.004188 0.000127 -0.000216 0.000125 -0.005701 18 N -0.001096 -0.000043 0.000001 0.000000 0.000001 -0.001567 7 8 9 10 11 12 1 N -0.029756 -0.027981 -0.028118 0.229772 -0.027979 -0.029723 2 C -0.002722 0.003513 -0.002943 -0.043421 0.003510 -0.002722 3 H 0.003101 0.000025 -0.000406 0.003733 -0.000173 0.000011 4 H -0.000377 -0.000007 0.002970 -0.003001 -0.000007 -0.000378 5 H 0.000010 -0.000173 0.000033 -0.002927 0.000025 0.003103 6 C 0.388582 0.387911 0.389957 -0.044203 -0.002691 0.003658 7 H 0.497782 -0.021638 -0.022772 0.003661 0.000029 -0.000188 8 H -0.021638 0.469190 -0.020536 -0.002678 0.002666 0.000030 9 H -0.022772 -0.020536 0.490725 -0.003281 -0.000360 0.000029 10 C 0.003661 -0.002678 -0.003281 4.953132 0.387874 0.388579 11 H 0.000029 0.002666 -0.000360 0.387874 0.469139 -0.021653 12 H -0.000188 0.000030 0.000029 0.388579 -0.021653 0.497673 13 H 0.000031 -0.000367 0.003265 0.389964 -0.020507 -0.022771 14 C -0.001300 -0.006107 0.003874 -0.042298 -0.006116 -0.001291 15 H 0.000016 0.000101 -0.000144 -0.002916 -0.000256 0.003110 16 H 0.003134 -0.000256 -0.000046 0.003579 0.000103 0.000015 17 C -0.001214 0.009638 0.000177 -0.005721 0.009683 -0.001200 18 N -0.000020 0.002210 0.000025 -0.001581 0.002227 -0.000019 13 14 15 16 17 18 1 N -0.028157 0.221284 -0.031044 -0.031058 -0.037586 -0.001096 2 C -0.002935 -0.045911 -0.002256 -0.002261 0.004188 -0.000043 3 H 0.000032 -0.003100 -0.000473 0.003464 0.000127 0.000001 4 H 0.002960 0.003614 -0.000017 -0.000017 -0.000216 0.000000 5 H -0.000404 -0.003094 0.003460 -0.000472 0.000125 0.000001 6 C -0.003271 -0.042338 0.003584 -0.002945 -0.005701 -0.001567 7 H 0.000031 -0.001300 0.000016 0.003134 -0.001214 -0.000020 8 H -0.000367 -0.006107 0.000101 -0.000256 0.009638 0.002210 9 H 0.003265 0.003874 -0.000144 -0.000046 0.000177 0.000025 10 C 0.389964 -0.042298 -0.002916 0.003579 -0.005721 -0.001581 11 H -0.020507 -0.006116 -0.000256 0.000103 0.009683 0.002227 12 H -0.022771 -0.001291 0.003110 0.000015 -0.001200 -0.000019 13 H 0.490747 0.003875 -0.000047 -0.000145 0.000176 0.000025 14 C 0.003875 5.056404 0.386255 0.386234 0.258783 -0.080199 15 H -0.000047 0.386255 0.471740 -0.020972 -0.029256 -0.000377 16 H -0.000145 0.386234 -0.020972 0.471821 -0.029235 -0.000372 17 C 0.000176 0.258783 -0.029256 -0.029235 4.680683 0.792451 18 N 0.000025 -0.080199 -0.000377 -0.000372 0.792451 6.682789 Mulliken atomic charges: 1 1 N -0.411144 2 C -0.194294 3 H 0.185317 4 H 0.189820 5 H 0.185365 6 C -0.208195 7 H 0.183639 8 H 0.204458 9 H 0.187553 10 C -0.208266 11 H 0.204488 12 H 0.183738 13 H 0.187528 14 C -0.088569 15 H 0.219492 16 H 0.219428 17 C 0.354098 18 N -0.394454 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.366207 6 C 0.367454 10 C 0.367487 14 C 0.350351 17 C 0.354098 18 N -0.394454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.362275 2 C 0.196429 3 H 0.054094 4 H 0.057179 5 H 0.054142 6 C 0.163636 7 H 0.053105 8 H 0.072404 9 H 0.059298 10 C 0.163485 11 H 0.072519 12 H 0.053232 13 H 0.059306 14 C 0.364534 15 H 0.057199 16 H 0.057171 17 C -0.058117 18 N -0.117340 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.362275 2 C 0.361843 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.348443 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.348541 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.478905 15 H 0.000000 16 H 0.000000 17 C -0.058117 18 N -0.117340 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1030.5427 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2345 Y= 2.1826 Z= -2.0353 Tot= 3.2296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0893 YY= -35.7445 ZZ= -40.1073 XY= -4.1324 XZ= 6.7038 YZ= 2.7457 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1090 YY= 2.2359 ZZ= -2.1269 XY= -4.1324 XZ= 6.7038 YZ= 2.7457 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 131.0565 YYY= 8.9174 ZZZ= -65.4925 XYY= 43.2829 XXY= 13.8018 XXZ= -37.6873 XZZ= 56.2577 YZZ= 10.4070 YYZ= -20.5938 XYZ= -8.3933 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.4529 YYYY= -228.4268 ZZZZ= -402.2749 XXXY= -91.2141 XXXZ= 205.4378 YYYX= -68.6165 YYYZ= 48.1875 ZZZX= 186.8512 ZZZY= 60.8873 XXYY= -163.4985 XXZZ= -226.4415 YYZZ= -106.8823 XXYZ= 40.2404 YYXZ= 58.4852 ZZXY= -35.7832 N-N= 3.158877999918D+02 E-N=-1.330034818834D+03 KE= 3.033938253767D+02 Exact polarizability: 59.118 4.184 55.726 -7.239 -5.855 62.466 Approx polarizability: 79.761 6.286 79.947 -10.873 -13.109 95.031 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 --- -12.9656 -7.7171 -0.0008 -0.0006 0.0003 8.4668 Low frequencies --- 91.0809 154.2796 207.8594 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 -- 91.0547 154.2780 207.8557 Red. masses -- 3.0596 5.3615 1.0708 Frc consts -- 0.0149 0.0752 0.0273 IR Inten -- 6.1708 8.5397 0.3812 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 -0.03 -0.08 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.10 0.06 0.13 -0.03 0.06 0.00 0.02 0.01 3 1 0.02 0.11 0.19 0.20 0.00 0.01 -0.31 -0.09 -0.15 4 1 0.00 0.09 0.05 0.13 -0.12 0.20 0.00 0.36 0.20 5 1 -0.02 0.22 0.00 0.20 0.00 0.01 0.31 -0.17 -0.01 6 6 -0.10 -0.11 0.06 -0.19 -0.03 0.06 -0.01 -0.02 0.01 7 1 -0.27 -0.18 0.20 -0.12 0.00 0.01 0.26 0.07 -0.14 8 1 0.00 -0.28 0.00 -0.34 0.00 0.02 -0.28 0.14 0.01 9 1 -0.10 0.07 0.04 -0.19 -0.11 0.20 0.00 -0.31 0.19 10 6 0.10 -0.01 -0.13 -0.19 -0.04 0.06 0.01 0.00 -0.03 11 1 0.01 -0.14 -0.24 -0.33 -0.01 0.01 0.25 0.07 0.10 12 1 0.27 0.08 -0.24 -0.13 -0.01 0.01 -0.22 -0.07 0.11 13 1 0.10 0.07 0.03 -0.19 -0.12 0.18 0.00 0.01 -0.32 14 6 0.00 -0.16 -0.10 -0.09 0.08 -0.13 0.00 -0.02 -0.01 15 1 0.08 -0.34 -0.03 -0.06 0.08 -0.14 0.01 0.01 -0.02 16 1 -0.08 -0.19 -0.28 -0.06 0.08 -0.14 -0.01 -0.02 0.02 17 6 0.00 0.02 0.01 -0.01 0.06 -0.11 0.00 -0.02 -0.01 18 7 0.00 0.22 0.13 0.45 -0.02 0.04 0.00 0.04 0.02 4 5 6 A A A Frequencies -- 276.8962 286.4314 327.5832 Red. masses -- 1.0415 1.0456 2.9814 Frc consts -- 0.0470 0.0505 0.1885 IR Inten -- 0.0779 0.0795 0.7169 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.04 2 6 0.00 0.02 0.00 0.00 0.01 0.01 0.23 0.00 0.02 3 1 0.32 0.13 0.20 0.17 0.07 0.12 0.34 0.04 -0.05 4 1 0.00 -0.32 -0.19 0.00 -0.18 -0.10 0.24 -0.12 0.22 5 1 -0.32 0.25 0.00 -0.18 0.13 0.01 0.34 0.03 -0.06 6 6 -0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.11 0.13 -0.06 7 1 0.33 0.14 -0.24 -0.17 -0.07 0.12 -0.25 0.07 -0.15 8 1 -0.35 0.26 0.01 0.14 -0.12 0.01 -0.07 0.15 -0.04 9 1 0.00 -0.34 0.21 -0.01 0.17 -0.08 -0.11 0.28 -0.02 10 6 0.02 0.01 0.00 0.00 0.00 0.02 -0.11 -0.01 -0.14 11 1 0.02 0.00 -0.01 0.40 0.15 0.26 -0.07 -0.04 -0.13 12 1 0.02 0.01 -0.01 -0.40 -0.16 0.28 -0.27 0.08 -0.13 13 1 0.01 0.02 0.00 -0.01 0.00 -0.47 -0.11 -0.13 -0.26 14 6 0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.06 15 1 0.02 -0.06 0.00 0.03 -0.02 -0.03 -0.06 -0.07 0.10 16 1 -0.03 -0.04 -0.03 0.00 -0.01 -0.04 -0.07 -0.06 0.10 17 6 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.11 -0.08 0.13 18 7 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.10 -0.04 0.07 7 8 9 A A A Frequencies -- 350.3634 378.3424 416.0106 Red. masses -- 2.8215 2.7289 3.5321 Frc consts -- 0.2041 0.2302 0.3602 IR Inten -- 0.0386 0.0445 0.3341 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.07 -0.02 0.04 2 6 -0.01 0.14 0.08 0.00 0.07 0.04 0.12 -0.06 0.10 3 1 -0.09 0.11 0.18 -0.08 0.04 0.09 0.22 -0.02 0.03 4 1 -0.01 0.23 0.12 0.00 0.16 0.09 0.12 -0.16 0.29 5 1 0.07 0.21 0.00 0.08 0.09 -0.01 0.24 -0.02 0.03 6 6 0.17 0.06 -0.08 0.04 0.00 -0.04 0.13 0.05 -0.09 7 1 0.20 0.07 -0.06 0.10 0.02 -0.07 0.18 0.06 -0.12 8 1 0.32 0.11 0.01 0.02 0.06 -0.01 0.30 0.14 0.03 9 1 0.16 0.04 -0.28 0.04 -0.07 -0.05 0.12 0.01 -0.31 10 6 -0.17 -0.04 0.10 -0.04 -0.03 0.02 0.12 0.05 -0.08 11 1 -0.34 0.07 0.09 -0.02 0.03 0.06 0.28 -0.10 -0.11 12 1 -0.18 -0.02 0.09 -0.10 -0.06 0.06 0.17 0.07 -0.11 13 1 -0.16 -0.23 0.19 -0.04 -0.08 -0.03 0.12 0.26 -0.15 14 6 0.00 -0.12 -0.07 0.00 -0.09 -0.05 -0.16 0.00 0.00 15 1 0.15 -0.15 -0.10 0.09 -0.57 0.18 -0.08 0.02 -0.04 16 1 -0.15 -0.16 -0.09 -0.09 -0.13 -0.58 -0.09 0.02 -0.05 17 6 0.00 -0.17 -0.10 0.00 0.28 0.16 -0.32 0.02 -0.03 18 7 0.00 0.06 0.03 0.00 -0.14 -0.08 0.04 -0.05 0.09 10 11 12 A A A Frequencies -- 433.7727 441.2317 569.7247 Red. masses -- 2.6442 2.2907 4.1086 Frc consts -- 0.2931 0.2628 0.7857 IR Inten -- 0.9393 0.0529 1.7421 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 -0.09 0.11 0.01 0.12 0.09 0.20 0.03 -0.05 2 6 -0.12 -0.04 0.12 -0.02 -0.13 -0.05 0.06 0.13 -0.23 3 1 -0.20 -0.08 0.20 0.03 -0.11 -0.31 -0.03 0.10 -0.16 4 1 -0.12 0.06 -0.03 -0.02 -0.20 -0.13 0.06 0.20 -0.36 5 1 -0.18 -0.02 0.14 -0.09 -0.34 0.10 -0.04 0.09 -0.16 6 6 -0.03 0.18 0.02 0.08 0.03 0.16 -0.02 0.03 0.08 7 1 -0.15 0.13 -0.27 0.13 0.05 0.26 -0.15 -0.02 0.08 8 1 -0.01 0.36 0.13 0.07 -0.05 0.11 -0.19 -0.08 -0.04 9 1 -0.03 0.31 0.05 0.08 -0.04 0.12 -0.01 0.16 0.35 10 6 0.00 -0.15 -0.12 -0.08 0.12 -0.09 -0.02 -0.08 0.01 11 1 0.01 -0.30 -0.21 -0.07 -0.01 -0.16 -0.19 0.08 0.04 12 1 -0.10 0.08 -0.21 -0.17 0.29 -0.15 -0.15 -0.06 0.05 13 1 0.00 -0.22 -0.20 -0.08 0.03 -0.15 0.00 -0.38 0.03 14 6 0.09 0.01 0.01 0.01 -0.07 -0.04 0.09 -0.03 0.06 15 1 0.11 0.07 -0.03 0.22 -0.29 0.00 0.15 0.01 0.01 16 1 0.18 0.04 0.01 -0.18 -0.14 -0.27 0.15 -0.02 0.00 17 6 -0.03 0.04 -0.07 0.00 -0.02 -0.03 -0.33 0.00 0.00 18 7 0.05 0.03 -0.05 0.01 0.00 -0.01 0.01 -0.07 0.13 13 14 15 A A A Frequencies -- 745.3060 894.5119 910.9962 Red. masses -- 4.2009 3.2327 2.6743 Frc consts -- 1.3749 1.5240 1.3076 IR Inten -- 0.2262 27.8800 19.7602 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.01 -0.01 0.24 0.04 -0.07 0.00 0.18 0.10 2 6 0.04 0.07 -0.13 -0.02 -0.10 0.17 0.00 0.04 0.03 3 1 0.04 0.08 -0.14 -0.19 -0.16 0.22 0.07 0.07 -0.26 4 1 0.04 0.07 -0.12 -0.02 0.13 -0.23 0.00 -0.07 -0.04 5 1 0.04 0.08 -0.13 -0.19 -0.11 0.25 -0.07 -0.20 0.21 6 6 0.10 0.14 0.23 0.03 -0.02 -0.06 -0.08 -0.07 -0.16 7 1 0.13 0.15 0.23 -0.13 -0.08 -0.06 0.03 -0.02 0.07 8 1 0.13 0.13 0.24 -0.17 -0.12 -0.20 -0.06 -0.14 -0.20 9 1 0.10 0.08 0.11 0.05 0.14 0.28 -0.07 -0.12 -0.11 10 6 0.10 -0.27 -0.01 0.03 0.07 -0.02 0.08 -0.17 0.02 11 1 0.13 -0.27 0.01 -0.18 0.25 0.01 0.05 -0.23 -0.02 12 1 0.13 -0.28 -0.02 -0.13 0.09 0.04 -0.03 0.05 -0.05 13 1 0.09 -0.14 -0.01 0.05 -0.33 0.02 0.08 -0.16 -0.05 14 6 -0.28 0.05 -0.09 -0.21 0.07 -0.13 0.00 0.12 0.07 15 1 -0.33 0.00 -0.05 -0.14 0.05 -0.14 0.37 -0.28 0.15 16 1 -0.33 0.04 -0.02 -0.12 0.10 -0.09 -0.37 0.00 -0.33 17 6 0.12 -0.02 0.03 0.03 -0.03 0.05 0.00 -0.06 -0.03 18 7 -0.02 0.01 -0.02 -0.04 -0.03 0.05 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 962.0967 990.3728 1007.7479 Red. masses -- 2.8609 2.9736 1.5727 Frc consts -- 1.5602 1.7184 0.9410 IR Inten -- 14.7437 20.0113 2.0003 Atom AN X Y Z X Y Z X Y Z 1 7 0.08 -0.11 0.19 0.05 0.05 -0.08 0.00 0.07 0.04 2 6 0.11 0.07 -0.13 -0.03 -0.03 0.05 0.00 0.04 0.02 3 1 -0.13 -0.02 0.02 0.09 0.02 -0.02 0.06 0.06 -0.22 4 1 0.11 0.23 -0.39 -0.02 -0.12 0.20 0.00 -0.09 -0.05 5 1 -0.13 -0.01 0.02 0.09 0.01 -0.03 -0.05 -0.16 0.16 6 6 -0.03 -0.10 -0.06 0.03 0.03 -0.01 -0.05 0.00 -0.03 7 1 -0.10 -0.13 -0.36 -0.04 0.00 0.12 0.16 0.09 0.16 8 1 0.09 0.21 0.18 -0.14 -0.14 -0.17 0.11 -0.06 -0.01 9 1 -0.04 0.07 -0.10 0.04 0.05 0.23 -0.06 -0.19 -0.24 10 6 -0.03 0.10 0.06 0.03 -0.01 -0.03 0.05 -0.03 0.02 11 1 0.09 -0.27 -0.10 -0.14 0.22 0.03 -0.11 -0.04 -0.04 12 1 -0.11 0.39 -0.07 -0.05 -0.10 0.06 -0.16 0.18 0.00 13 1 -0.03 0.04 -0.12 0.04 -0.23 0.07 0.06 -0.29 -0.04 14 6 -0.16 -0.04 0.07 -0.10 -0.15 0.26 0.00 -0.14 -0.08 15 1 -0.11 -0.08 0.07 -0.27 -0.20 0.35 -0.21 0.36 -0.27 16 1 -0.11 -0.03 0.11 -0.26 -0.20 0.35 0.22 -0.05 0.45 17 6 0.04 0.02 -0.03 -0.02 0.06 -0.11 0.00 0.07 0.04 18 7 0.02 0.04 -0.06 0.07 0.08 -0.15 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 1076.1661 1136.8329 1139.2928 Red. masses -- 1.1929 1.3243 1.3236 Frc consts -- 0.8140 1.0084 1.0123 IR Inten -- 0.0054 0.4969 0.6870 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 0.00 0.05 2 6 0.00 -0.07 -0.04 0.06 0.00 0.04 -0.08 0.04 -0.03 3 1 -0.07 -0.10 0.37 -0.15 -0.08 0.02 0.24 0.16 -0.18 4 1 0.00 0.15 0.09 0.06 0.14 -0.31 -0.08 -0.25 0.38 5 1 0.07 0.27 -0.27 -0.18 -0.08 0.19 0.21 -0.01 -0.14 6 6 0.00 0.06 -0.04 0.03 0.01 -0.03 0.09 -0.04 -0.04 7 1 0.08 0.10 0.36 -0.07 -0.02 0.05 -0.26 -0.17 -0.17 8 1 -0.08 -0.27 -0.26 -0.12 -0.09 -0.15 -0.23 0.01 -0.13 9 1 0.00 -0.15 0.09 0.04 0.07 0.19 0.11 0.27 0.42 10 6 0.00 0.00 0.07 -0.10 -0.06 0.00 -0.01 0.00 0.03 11 1 0.08 -0.36 -0.10 0.25 -0.16 0.07 0.05 -0.13 -0.02 12 1 -0.09 0.37 -0.09 0.27 -0.21 -0.07 -0.01 0.10 -0.03 13 1 0.00 0.00 -0.17 -0.12 0.54 0.01 -0.01 0.04 -0.04 14 6 0.00 0.00 0.00 0.02 -0.06 -0.01 -0.02 -0.02 -0.05 15 1 -0.01 0.01 0.00 0.05 0.12 -0.12 0.15 0.14 -0.19 16 1 0.01 0.00 0.01 -0.15 -0.10 0.26 0.00 -0.01 0.09 17 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 0.02 0.02 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 1222.1069 1259.0550 1295.9592 Red. masses -- 1.3047 1.8225 1.9487 Frc consts -- 1.1481 1.7022 1.9283 IR Inten -- 0.0325 1.1827 0.3510 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 0.04 0.01 -0.09 0.16 0.21 0.02 -0.02 2 6 0.00 -0.08 -0.05 0.01 0.03 -0.05 -0.10 0.00 0.00 3 1 -0.05 -0.11 0.36 0.03 0.03 0.01 0.25 0.13 -0.05 4 1 0.00 0.17 0.09 0.01 -0.02 0.03 -0.09 -0.16 0.28 5 1 0.05 0.26 -0.28 0.03 -0.03 -0.02 0.25 -0.02 -0.14 6 6 -0.03 -0.05 0.01 -0.02 0.08 -0.08 -0.10 0.00 0.02 7 1 0.02 -0.03 -0.16 0.06 0.12 0.43 0.26 0.13 0.00 8 1 0.08 0.13 0.16 -0.01 -0.25 -0.27 0.27 -0.01 0.16 9 1 -0.03 0.05 -0.12 -0.01 -0.23 0.15 -0.11 -0.15 -0.32 10 6 0.03 -0.01 -0.05 -0.02 0.03 -0.11 -0.10 -0.02 0.01 11 1 -0.08 0.21 0.04 -0.01 0.36 0.08 0.26 -0.13 0.09 12 1 -0.01 -0.16 0.05 0.06 -0.43 0.11 0.26 -0.07 -0.11 13 1 0.03 -0.07 0.10 -0.01 -0.01 0.27 -0.11 0.35 -0.03 14 6 0.00 -0.01 -0.01 -0.06 0.00 0.00 -0.05 0.00 0.01 15 1 0.39 0.16 -0.23 0.20 0.03 -0.11 0.05 -0.04 -0.01 16 1 -0.39 -0.12 0.25 0.20 0.08 -0.09 0.06 0.03 0.02 17 6 0.00 0.04 0.02 0.02 0.00 0.01 0.00 0.00 0.00 18 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1334.1044 1395.8018 1450.3952 Red. masses -- 1.4840 1.3748 1.1422 Frc consts -- 1.5562 1.5781 1.4156 IR Inten -- 3.2592 7.6042 8.2038 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.14 0.08 0.04 -0.03 0.06 0.00 0.04 0.01 2 6 0.00 -0.06 -0.03 -0.01 0.02 -0.04 0.01 0.01 -0.03 3 1 0.04 -0.04 0.19 0.00 0.02 0.13 -0.07 -0.03 0.15 4 1 0.00 0.20 0.11 -0.01 -0.11 0.18 0.01 -0.05 0.15 5 1 -0.04 0.14 -0.13 0.00 -0.12 0.05 -0.09 -0.09 0.08 6 6 0.01 -0.05 -0.02 0.00 0.01 -0.01 0.02 0.02 0.04 7 1 -0.03 -0.07 -0.06 -0.04 0.00 0.03 -0.13 -0.04 -0.24 8 1 -0.06 0.13 0.05 0.00 -0.05 -0.05 -0.17 -0.17 -0.14 9 1 0.02 0.16 0.06 0.00 -0.08 0.01 0.00 -0.09 -0.25 10 6 -0.01 -0.05 -0.03 0.00 0.00 -0.02 -0.03 0.08 0.00 11 1 0.05 0.12 0.08 0.00 0.08 0.02 0.27 -0.38 -0.14 12 1 0.03 -0.08 -0.02 -0.04 -0.02 0.01 0.25 -0.37 0.12 13 1 -0.02 0.12 0.11 0.00 0.04 0.08 0.00 -0.48 0.02 14 6 0.00 -0.04 -0.02 0.10 0.05 -0.09 0.00 0.00 0.00 15 1 -0.55 -0.10 0.21 -0.59 -0.14 0.26 -0.01 -0.01 0.01 16 1 0.55 0.13 -0.19 -0.59 -0.15 0.25 0.06 0.02 0.00 17 6 0.00 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.1825 1476.2721 1483.6720 Red. masses -- 1.1440 1.0929 1.0430 Frc consts -- 1.4253 1.4033 1.3528 IR Inten -- 8.3455 2.5478 0.1942 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.03 0.04 -0.06 -0.01 0.01 -0.02 0.00 -0.03 -0.02 3 1 -0.22 -0.07 0.34 0.09 0.04 0.27 0.23 0.07 -0.06 4 1 0.02 -0.22 0.35 -0.01 0.01 0.00 0.00 0.32 0.20 5 1 -0.21 -0.27 0.24 0.09 -0.26 0.10 -0.25 -0.01 0.09 6 6 -0.03 -0.04 -0.05 0.01 0.01 0.01 0.01 0.03 -0.02 7 1 0.22 0.07 0.30 -0.14 -0.05 -0.02 -0.33 -0.10 0.00 8 1 0.20 0.26 0.22 -0.01 0.02 0.01 0.22 0.08 0.10 9 1 -0.01 0.22 0.32 0.00 -0.15 -0.06 0.01 -0.40 0.16 10 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.03 11 1 0.03 -0.08 -0.03 -0.02 -0.03 -0.02 -0.21 0.13 0.02 12 1 0.06 -0.04 0.01 -0.15 0.03 0.04 0.33 -0.04 -0.10 13 1 0.00 -0.08 -0.05 0.00 0.13 0.10 -0.01 -0.06 -0.42 14 6 -0.01 0.00 0.01 0.01 -0.04 0.07 0.00 0.00 0.00 15 1 0.08 -0.02 -0.02 -0.19 0.54 -0.19 0.01 0.00 0.00 16 1 0.06 0.02 0.01 -0.19 -0.11 -0.56 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 1494.8851 1495.7772 1501.3294 Red. masses -- 1.0599 1.0435 1.1303 Frc consts -- 1.3955 1.3756 1.5011 IR Inten -- 2.4295 1.2793 2.3495 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.04 0.00 0.02 0.02 0.01 0.00 0.01 0.03 -0.05 3 1 0.26 0.10 0.20 -0.29 -0.10 -0.12 -0.06 -0.01 0.36 4 1 -0.03 0.11 -0.36 0.02 -0.25 0.09 0.01 -0.13 0.14 5 1 0.37 -0.21 -0.03 -0.08 0.17 -0.06 -0.01 -0.30 0.16 6 6 0.02 -0.02 -0.03 0.02 0.00 0.00 0.03 0.02 0.05 7 1 -0.15 -0.07 0.43 -0.19 -0.07 0.16 -0.09 -0.03 -0.12 8 1 -0.24 0.41 0.13 -0.17 0.18 0.03 -0.32 -0.12 -0.17 9 1 0.01 0.00 -0.13 0.01 -0.12 -0.17 0.01 -0.02 -0.38 10 6 -0.01 0.02 0.00 -0.04 -0.02 -0.01 0.02 -0.05 0.01 11 1 0.05 -0.05 -0.02 0.33 0.29 0.31 -0.27 0.23 0.05 12 1 0.11 -0.08 0.00 0.22 0.31 -0.29 -0.03 0.14 -0.08 13 1 0.00 -0.14 -0.05 -0.01 -0.23 0.07 0.00 0.28 -0.18 14 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 15 1 0.03 -0.10 0.05 -0.02 0.10 -0.04 0.17 -0.18 0.02 16 1 0.00 0.01 0.12 -0.05 -0.02 -0.10 0.18 0.07 0.17 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.3500 1520.0726 1531.6212 Red. masses -- 1.0531 1.0575 1.0572 Frc consts -- 1.4304 1.4396 1.4611 IR Inten -- 35.5833 46.5810 60.7575 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 -0.01 -0.01 -0.01 0.04 0.05 0.00 0.01 2 6 0.00 -0.03 -0.02 0.00 0.00 0.01 0.02 0.00 0.01 3 1 0.36 0.12 -0.14 -0.06 -0.02 -0.02 -0.21 -0.08 -0.27 4 1 0.00 0.47 0.27 0.00 -0.08 -0.12 0.01 -0.13 0.20 5 1 -0.36 -0.04 0.16 0.12 0.05 -0.08 -0.19 0.27 -0.07 6 6 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.01 7 1 0.23 0.07 0.14 0.34 0.12 0.00 -0.14 -0.06 0.30 8 1 -0.28 0.02 -0.08 -0.13 -0.11 -0.11 -0.26 0.28 0.06 9 1 0.00 0.31 -0.21 -0.01 0.37 -0.05 0.00 -0.05 -0.25 10 6 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.02 0.02 0.01 11 1 0.15 0.03 0.07 -0.25 0.15 0.01 -0.28 -0.20 -0.23 12 1 -0.05 0.11 -0.05 0.41 -0.13 -0.08 -0.13 -0.25 0.21 13 1 0.00 -0.05 0.15 -0.01 -0.12 -0.48 0.00 0.24 -0.10 14 6 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 15 1 0.03 0.05 -0.03 -0.15 0.18 -0.04 -0.04 0.06 -0.02 16 1 -0.09 -0.03 -0.02 -0.11 -0.05 -0.19 -0.04 -0.01 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 2384.3678 3087.8141 3089.5710 Red. masses -- 12.6095 1.0435 1.0414 Frc consts -- 42.2371 5.8620 5.8566 IR Inten -- 7.6213 0.7260 0.0899 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.01 -0.02 3 1 0.00 0.00 0.00 -0.15 0.41 0.01 0.10 -0.27 -0.01 4 1 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 0.00 0.00 5 1 0.00 0.00 0.00 -0.15 -0.22 -0.35 0.10 0.14 0.22 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 7 1 0.00 0.00 0.00 0.02 -0.05 0.00 -0.12 0.32 -0.01 8 1 0.00 0.00 0.00 0.02 0.02 -0.04 -0.09 -0.15 0.24 9 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.31 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.02 0.02 -0.04 -0.04 -0.06 0.11 12 1 0.00 0.00 0.00 0.02 0.03 0.05 -0.06 -0.07 -0.13 13 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.14 0.01 0.00 14 6 -0.03 -0.05 0.08 -0.02 0.02 -0.03 -0.02 0.02 -0.03 15 1 -0.01 -0.04 0.04 0.14 0.22 0.40 0.13 0.21 0.37 16 1 -0.01 -0.02 0.06 0.14 -0.45 0.01 0.13 -0.42 0.00 17 6 0.28 0.37 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.20 -0.27 0.47 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.2169 3097.0782 3144.2899 Red. masses -- 1.0307 1.0354 1.1089 Frc consts -- 5.7993 5.8515 6.4594 IR Inten -- 0.4261 0.3150 2.1137 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 3 1 0.02 -0.05 0.00 -0.10 0.26 0.01 0.01 -0.02 0.00 4 1 -0.07 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.04 0.06 -0.10 -0.14 -0.22 -0.01 -0.01 -0.02 6 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.13 -0.35 0.01 -0.12 0.32 -0.01 0.01 -0.01 0.00 8 1 0.11 0.17 -0.28 -0.10 -0.15 0.25 0.00 -0.01 0.01 9 1 -0.35 0.00 0.02 0.31 0.00 -0.02 0.02 0.00 0.00 10 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 11 1 -0.14 -0.19 0.35 -0.11 -0.15 0.27 0.00 0.00 -0.01 12 1 -0.16 -0.21 -0.38 -0.13 -0.16 -0.30 0.00 0.00 -0.01 13 1 0.43 0.02 -0.01 0.33 0.02 -0.01 -0.02 0.00 0.00 14 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.08 -0.05 15 1 0.03 0.05 0.09 -0.07 -0.11 -0.20 0.21 0.31 0.59 16 1 0.03 -0.09 0.00 -0.07 0.23 0.00 -0.21 0.67 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 -- 3189.6817 3192.5549 3193.3011 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6497 6.6652 6.6642 IR Inten -- 0.0031 0.0801 0.1642 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.07 -0.04 -0.06 -0.01 -0.02 0.02 -0.05 -0.02 3 1 -0.21 0.53 0.01 0.03 -0.11 -0.01 -0.17 0.44 0.01 4 1 -0.02 -0.01 -0.01 0.52 0.00 0.00 -0.15 -0.01 0.00 5 1 0.20 0.27 0.44 0.12 0.18 0.28 0.12 0.16 0.27 6 6 -0.03 0.03 -0.01 0.04 -0.04 0.01 0.03 -0.03 0.01 7 1 0.12 -0.33 0.01 -0.16 0.44 -0.01 -0.13 0.34 -0.01 8 1 -0.05 -0.06 0.11 0.05 0.06 -0.11 0.03 0.04 -0.07 9 1 0.26 0.00 -0.02 -0.39 0.00 0.02 -0.29 0.00 0.02 10 6 0.02 0.01 0.03 0.03 0.01 0.03 -0.04 -0.01 -0.04 11 1 0.04 0.06 -0.09 0.04 0.05 -0.08 -0.05 -0.06 0.10 12 1 -0.10 -0.13 -0.24 -0.12 -0.15 -0.27 0.17 0.22 0.40 13 1 -0.22 -0.01 0.01 -0.27 -0.01 0.01 0.39 0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.03 16 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3197.1496 3197.9807 3202.3157 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6779 6.6881 6.7023 IR Inten -- 0.0374 0.0025 0.3555 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.01 3 1 0.08 -0.25 -0.01 0.02 -0.05 0.00 0.02 -0.07 0.00 4 1 0.61 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 5 1 0.10 0.15 0.24 -0.01 -0.01 -0.02 0.03 0.04 0.06 6 6 -0.02 0.03 -0.01 0.04 0.04 -0.04 -0.05 -0.02 0.04 7 1 0.11 -0.30 0.01 0.07 -0.15 0.00 -0.03 0.05 0.00 8 1 -0.07 -0.10 0.18 -0.19 -0.29 0.48 0.16 0.25 -0.41 9 1 0.16 0.01 -0.01 -0.40 0.01 0.02 0.43 -0.01 -0.02 10 6 -0.02 0.00 -0.05 -0.04 -0.02 0.05 -0.05 -0.02 0.04 11 1 -0.10 -0.14 0.24 0.17 0.24 -0.44 0.16 0.24 -0.44 12 1 0.14 0.18 0.33 -0.05 -0.06 -0.09 -0.02 -0.02 -0.04 13 1 0.17 0.01 -0.01 0.40 0.02 0.00 0.46 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 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 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.271631027.624681037.55532 X 0.74373 0.66847 0.00370 Y 0.33440 -0.37683 0.86381 Z -0.57883 0.64121 0.50380 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21478 0.08429 0.08348 Rotational constants (GHZ): 4.47525 1.75623 1.73942 Zero-point vibrational energy 426449.4 (Joules/Mol) 101.92385 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.01 221.97 299.06 398.39 412.11 (Kelvin) 471.32 504.09 544.35 598.55 624.10 634.83 819.71 1072.33 1287.00 1310.72 1384.24 1424.92 1449.92 1548.36 1635.65 1639.19 1758.34 1811.50 1864.59 1919.48 2008.24 2086.79 2092.24 2124.02 2134.67 2150.80 2152.09 2160.08 2184.56 2187.04 2203.66 3430.57 4442.67 4445.20 4446.13 4456.00 4523.93 4589.23 4593.37 4594.44 4599.98 4601.18 4607.41 Zero-point correction= 0.162426 (Hartree/Particle) Thermal correction to Energy= 0.170680 Thermal correction to Enthalpy= 0.171624 Thermal correction to Gibbs Free Energy= 0.130552 Sum of electronic and zero-point Energies= -306.231331 Sum of electronic and thermal Energies= -306.223077 Sum of electronic and thermal Enthalpies= -306.222133 Sum of electronic and thermal Free Energies= -306.263204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.103 30.318 86.442 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.555 Vibrational 105.326 24.357 19.196 Vibration 1 0.602 1.956 3.637 Vibration 2 0.620 1.898 2.619 Vibration 3 0.641 1.829 2.062 Vibration 4 0.678 1.716 1.553 Vibration 5 0.684 1.699 1.495 Vibration 6 0.711 1.620 1.272 Vibration 7 0.727 1.575 1.165 Vibration 8 0.749 1.516 1.046 Vibration 9 0.779 1.435 0.906 Vibration 10 0.795 1.397 0.846 Vibration 11 0.801 1.380 0.823 Vibration 12 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.891564D-60 -60.049847 -138.269884 Total V=0 0.457897D+15 14.660768 33.757666 Vib (Bot) 0.979647D-73 -73.008930 -168.109274 Vib (Bot) 1 0.225762D+01 0.353651 0.814312 Vib (Bot) 2 0.131267D+01 0.118154 0.272060 Vib (Bot) 3 0.956366D+00 -0.019376 -0.044614 Vib (Bot) 4 0.695478D+00 -0.157717 -0.363156 Vib (Bot) 5 0.668934D+00 -0.174617 -0.402070 Vib (Bot) 6 0.571224D+00 -0.243194 -0.559975 Vib (Bot) 7 0.526471D+00 -0.278626 -0.641560 Vib (Bot) 8 0.478442D+00 -0.320171 -0.737221 Vib (Bot) 9 0.423363D+00 -0.373288 -0.859526 Vib (Bot) 10 0.400497D+00 -0.397400 -0.915048 Vib (Bot) 11 0.391408D+00 -0.407370 -0.938005 Vib (Bot) 12 0.270213D+00 -0.568293 -1.308543 Vib (V=0) 0.503136D+02 1.701685 3.918275 Vib (V=0) 1 0.281233D+01 0.449066 1.034013 Vib (V=0) 2 0.190467D+01 0.279819 0.644307 Vib (V=0) 3 0.157918D+01 0.198433 0.456908 Vib (V=0) 4 0.135656D+01 0.132438 0.304950 Vib (V=0) 5 0.133515D+01 0.125529 0.289042 Vib (V=0) 6 0.125914D+01 0.100075 0.230430 Vib (V=0) 7 0.122607D+01 0.088514 0.203810 Vib (V=0) 8 0.119203D+01 0.076287 0.175658 Vib (V=0) 9 0.115516D+01 0.062642 0.144240 Vib (V=0) 10 0.114062D+01 0.057142 0.131575 Vib (V=0) 11 0.113498D+01 0.054988 0.126615 Vib (V=0) 12 0.106834D+01 0.028711 0.066110 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234730D+06 5.370568 12.366190 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000411717 0.000018842 -0.000030272 2 6 -0.000076301 -0.000123143 0.000205260 3 1 0.000003006 0.000024959 -0.000002272 4 1 0.000049763 0.000012480 -0.000034592 5 1 -0.000002675 -0.000011545 -0.000023366 6 6 -0.000114652 -0.000063451 -0.000134102 7 1 -0.000006330 0.000027425 -0.000001735 8 1 -0.000005006 -0.000015959 0.000013683 9 1 0.000038871 -0.000006658 -0.000006296 10 6 -0.000114933 0.000144976 -0.000006018 11 1 -0.000011576 -0.000003704 0.000022567 12 1 -0.000003551 -0.000012272 -0.000024758 13 1 0.000037616 0.000006420 0.000012820 14 6 -0.000321926 0.000039704 -0.000058707 15 1 0.000058414 -0.000042863 0.000033734 16 1 0.000061231 -0.000005600 0.000045559 17 6 -0.000007712 -0.000004137 -0.000000692 18 7 0.000004042 0.000014524 -0.000010815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411717 RMS 0.000089826 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 --- 0.00102 0.00229 0.00310 0.00329 0.00613 Eigenvalues --- 0.01010 0.01201 0.01552 0.01707 0.02428 Eigenvalues --- 0.02936 0.05328 0.06342 0.06399 0.06542 Eigenvalues --- 0.06706 0.06871 0.07490 0.08044 0.08652 Eigenvalues --- 0.10278 0.10832 0.11015 0.11027 0.11911 Eigenvalues --- 0.12748 0.12766 0.15812 0.18579 0.19334 Eigenvalues --- 0.19881 0.22976 0.39729 0.42166 0.42490 Eigenvalues --- 0.55669 0.62347 0.65356 0.65665 0.76074 Eigenvalues --- 0.77903 0.83282 0.87350 0.90336 0.91606 Eigenvalues --- 0.93427 0.94030 2.74512 Angle between quadratic step and forces= 78.34 degrees. Linear search not attempted -- first point. TrRot= 0.000013 0.000035 -0.000019 -0.000006 0.000045 -0.000006 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.91818 0.00041 0.00000 0.00065 0.00067 -0.91751 Y1 0.37120 0.00002 0.00000 -0.00005 0.00000 0.37120 Z1 0.04201 -0.00003 0.00000 -0.00014 -0.00012 0.04189 X2 -0.04676 -0.00008 0.00000 0.00006 -0.00001 -0.04677 Y2 1.73171 -0.00012 0.00000 -0.00024 -0.00020 1.73151 Z2 -2.31460 0.00021 0.00000 0.00054 0.00052 -2.31408 X3 -0.76183 0.00000 0.00000 0.00194 0.00190 -0.75993 Y3 3.66382 0.00002 0.00000 0.00053 0.00057 3.66440 Z3 -2.27868 0.00000 0.00000 0.00156 0.00158 -2.27711 X4 2.01213 0.00005 0.00000 0.00021 0.00014 2.01227 Y4 1.74485 0.00001 0.00000 -0.00169 -0.00168 1.74317 Z4 -2.33598 -0.00003 0.00000 -0.00162 -0.00173 -2.33771 X5 -0.76103 0.00000 0.00000 -0.00185 -0.00201 -0.76304 Y5 0.73452 -0.00001 0.00000 0.00129 0.00134 0.73586 Z5 -3.97010 -0.00002 0.00000 0.00033 0.00035 -3.96975 X6 0.07038 -0.00011 0.00000 -0.00049 -0.00035 0.07003 Y6 1.73751 -0.00006 0.00000 -0.00026 -0.00022 1.73729 Z6 2.35371 -0.00013 0.00000 -0.00040 -0.00042 2.35329 X7 -0.64280 -0.00001 0.00000 -0.00169 -0.00152 -0.64432 Y7 3.67079 0.00003 0.00000 -0.00061 -0.00057 3.67022 Z7 2.33923 0.00000 0.00000 0.00035 0.00036 2.33959 X8 -0.57373 -0.00001 0.00000 0.00054 0.00074 -0.57299 Y8 0.75137 -0.00002 0.00000 -0.00117 -0.00113 0.75025 Z8 4.04263 0.00001 0.00000 -0.00047 -0.00047 4.04216 X9 2.12795 0.00004 0.00000 -0.00036 -0.00022 2.12772 Y9 1.74149 -0.00001 0.00000 0.00125 0.00125 1.74275 Z9 2.27179 -0.00001 0.00000 -0.00049 -0.00060 2.27119 X10 0.07072 -0.00011 0.00000 -0.00016 -0.00018 0.07054 Y10 -2.31393 0.00014 0.00000 0.00041 0.00044 -2.31349 Z10 0.01613 -0.00001 0.00000 -0.00013 -0.00016 0.01597 X11 -0.57855 -0.00001 0.00000 -0.00273 -0.00268 -0.58122 Y11 -3.28438 0.00000 0.00000 -0.00045 -0.00041 -3.28478 Z11 1.71219 0.00002 0.00000 -0.00152 -0.00152 1.71067 X12 -0.63707 0.00000 0.00000 0.00237 0.00227 -0.63480 Y12 -3.26817 -0.00001 0.00000 0.00124 0.00128 -3.26689 Z12 -1.66753 -0.00002 0.00000 -0.00177 -0.00176 -1.66929 X13 2.12829 0.00004 0.00000 0.00005 0.00003 2.12833 Y13 -2.24345 0.00001 0.00000 -0.00009 -0.00008 -2.24353 Z13 -0.02210 0.00001 0.00000 0.00312 0.00301 -0.01909 X14 -3.80146 -0.00032 0.00000 -0.00073 -0.00071 -3.80217 Y14 0.36729 0.00004 0.00000 -0.00024 -0.00016 0.36713 Z14 0.05071 -0.00006 0.00000 -0.00037 -0.00022 0.05048 X15 -4.43686 0.00006 0.00000 0.00059 0.00053 -4.43633 Y15 -0.57380 -0.00004 0.00000 -0.00168 -0.00159 -0.57539 Z15 -1.67602 0.00003 0.00000 0.00008 0.00026 -1.67576 X16 -4.43493 0.00006 0.00000 0.00026 0.00030 -4.43463 Y16 2.33384 -0.00001 0.00000 -0.00007 0.00002 2.33387 Z16 0.00454 0.00005 0.00000 -0.00056 -0.00038 0.00416 X17 -4.81539 -0.00001 0.00000 -0.00009 0.00001 -4.81538 Y17 -0.91633 0.00000 0.00000 0.00032 0.00041 -0.91591 Z17 2.27231 0.00000 0.00000 0.00014 0.00034 2.27265 X18 -5.57950 0.00000 0.00000 0.00091 0.00108 -5.57842 Y18 -1.94443 0.00001 0.00000 0.00061 0.00072 -1.94371 Z18 4.05029 -0.00001 0.00000 0.00073 0.00097 4.05126 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003007 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-5.199074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-2\Freq\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19 -Oct-2012\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\N(CH3)3 (CH2CN) Freq\\1,1\N,-0.485879,0.196431,0.022231\C,-0.024745,0.916382,- 1.224833\H,-0.403142,1.938811,-1.205828\H,1.064775,0.923336,-1.236146\ H,-0.402719,0.388692,-2.100888\C,0.037245,0.919453,1.245532\H,-0.34015 4,1.942498,1.237867\H,-0.303604,0.39761,2.139266\H,1.12606,0.921558,1. 20218\C,0.037424,-1.224481,0.008534\H,-0.306154,-1.738017,0.906052\H,- 0.337123,-1.72944,-0.88242\H,1.126244,-1.187181,-0.011695\C,-2.011646, 0.19436,0.026832\H,-2.347884,-0.303641,-0.886909\H,-2.346862,1.235017, 0.002403\C,-2.548193,-0.4849,1.202455\N,-2.952543,-1.028948,2.143321\\ 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WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 15 minutes 21.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:31:47 2012.