Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106040/Gau-20684.inp" -scrdir="/home/scan-user-1/run/106040/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20685. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813529.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Molecule Name ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.9051 -0.5662 0.6109 H 0.8735 -0.3157 1.6756 H 0.8289 -1.6477 0.4731 C -0.4652 -0.3809 -1.4586 H -0.5242 -1.4676 -1.5285 H -1.3525 0.0706 -1.9025 H 0.4371 -0.0237 -1.9521 C -1.5709 -0.5704 0.7422 H -1.522 -0.2615 1.7872 H -2.4927 -0.2019 0.2916 H -1.5362 -1.6582 0.6711 C -0.4011 1.5092 0.1187 H 0.4564 1.9033 -0.4247 H -1.3237 1.8975 -0.3129 H -0.3451 1.7817 1.1739 N -0.4001 0.0097 -0.0022 O 2.0047 -0.0868 -0.0583 H 2.4568 0.5995 0.4508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 estimate D2E/DX2 ! ! R2 R(1,3) 1.0929 estimate D2E/DX2 ! ! R3 R(1,16) 1.5528 estimate D2E/DX2 ! ! R4 R(1,17) 1.3736 estimate D2E/DX2 ! ! R5 R(4,5) 1.0905 estimate D2E/DX2 ! ! R6 R(4,6) 1.09 estimate D2E/DX2 ! ! R7 R(4,7) 1.0887 estimate D2E/DX2 ! ! R8 R(4,16) 1.5093 estimate D2E/DX2 ! ! R9 R(8,9) 1.0908 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0907 estimate D2E/DX2 ! ! R12 R(8,16) 1.5038 estimate D2E/DX2 ! ! R13 R(12,13) 1.089 estimate D2E/DX2 ! ! R14 R(12,14) 1.0901 estimate D2E/DX2 ! ! R15 R(12,15) 1.0913 estimate D2E/DX2 ! ! R16 R(12,16) 1.5044 estimate D2E/DX2 ! ! R17 R(17,18) 0.9667 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3168 estimate D2E/DX2 ! ! A2 A(2,1,16) 105.9624 estimate D2E/DX2 ! ! A3 A(2,1,17) 114.6617 estimate D2E/DX2 ! ! A4 A(3,1,16) 104.9885 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.862 estimate D2E/DX2 ! ! A6 A(16,1,17) 110.5537 estimate D2E/DX2 ! ! A7 A(5,4,6) 110.0355 estimate D2E/DX2 ! ! A8 A(5,4,7) 110.0429 estimate D2E/DX2 ! ! A9 A(5,4,16) 108.7883 estimate D2E/DX2 ! ! A10 A(6,4,7) 110.7407 estimate D2E/DX2 ! ! A11 A(6,4,16) 108.7161 estimate D2E/DX2 ! ! A12 A(7,4,16) 108.4666 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.7641 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0883 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.274 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.6988 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8632 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.1292 estimate D2E/DX2 ! ! A19 A(13,12,14) 109.875 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.5931 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.6688 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.7148 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8933 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.0614 estimate D2E/DX2 ! ! A25 A(1,16,4) 108.7404 estimate D2E/DX2 ! ! A26 A(1,16,8) 108.4154 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.7863 estimate D2E/DX2 ! ! A28 A(4,16,8) 110.1363 estimate D2E/DX2 ! ! A29 A(4,16,12) 109.602 estimate D2E/DX2 ! ! A30 A(8,16,12) 110.1335 estimate D2E/DX2 ! ! A31 A(1,17,18) 111.443 estimate D2E/DX2 ! ! D1 D(2,1,16,4) -176.3015 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -56.5586 estimate D2E/DX2 ! ! D3 D(2,1,16,12) 63.7946 estimate D2E/DX2 ! ! D4 D(3,1,16,4) -59.5299 estimate D2E/DX2 ! ! D5 D(3,1,16,8) 60.2131 estimate D2E/DX2 ! ! D6 D(3,1,16,12) -179.4337 estimate D2E/DX2 ! ! D7 D(17,1,16,4) 58.896 estimate D2E/DX2 ! ! D8 D(17,1,16,8) 178.639 estimate D2E/DX2 ! ! D9 D(17,1,16,12) -61.0078 estimate D2E/DX2 ! ! D10 D(2,1,17,18) -15.7912 estimate D2E/DX2 ! ! D11 D(3,1,17,18) -140.687 estimate D2E/DX2 ! ! D12 D(16,1,17,18) 103.9008 estimate D2E/DX2 ! ! D13 D(5,4,16,1) 63.3397 estimate D2E/DX2 ! ! D14 D(5,4,16,8) -55.3266 estimate D2E/DX2 ! ! D15 D(5,4,16,12) -176.6421 estimate D2E/DX2 ! ! D16 D(6,4,16,1) -176.8356 estimate D2E/DX2 ! ! D17 D(6,4,16,8) 64.4981 estimate D2E/DX2 ! ! D18 D(6,4,16,12) -56.8174 estimate D2E/DX2 ! ! D19 D(7,4,16,1) -56.3482 estimate D2E/DX2 ! ! D20 D(7,4,16,8) -175.0145 estimate D2E/DX2 ! ! D21 D(7,4,16,12) 63.67 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 62.3813 estimate D2E/DX2 ! ! D23 D(9,8,16,4) -178.7535 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -57.7557 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -177.7489 estimate D2E/DX2 ! ! D26 D(10,8,16,4) -58.8837 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 62.1141 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -58.0442 estimate D2E/DX2 ! ! D29 D(11,8,16,4) 60.821 estimate D2E/DX2 ! ! D30 D(11,8,16,12) -178.1811 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 60.4986 estimate D2E/DX2 ! ! D32 D(13,12,16,4) -58.8788 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 179.804 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -179.8368 estimate D2E/DX2 ! ! D35 D(14,12,16,4) 60.7858 estimate D2E/DX2 ! ! D36 D(14,12,16,8) -60.5315 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.135 estimate D2E/DX2 ! ! D38 D(15,12,16,4) -179.5124 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 59.1704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905100 -0.566200 0.610900 2 1 0 0.873500 -0.315700 1.675600 3 1 0 0.828900 -1.647700 0.473100 4 6 0 -0.465200 -0.380900 -1.458600 5 1 0 -0.524200 -1.467600 -1.528500 6 1 0 -1.352500 0.070600 -1.902500 7 1 0 0.437100 -0.023700 -1.952100 8 6 0 -1.570900 -0.570400 0.742200 9 1 0 -1.522000 -0.261500 1.787200 10 1 0 -2.492700 -0.201900 0.291600 11 1 0 -1.536200 -1.658200 0.671100 12 6 0 -0.401100 1.509200 0.118700 13 1 0 0.456400 1.903300 -0.424700 14 1 0 -1.323700 1.897500 -0.312900 15 1 0 -0.345100 1.781700 1.173900 16 7 0 -0.400100 0.009700 -0.002200 17 8 0 2.004700 -0.086800 -0.058300 18 1 0 2.456800 0.599500 0.450800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094228 0.000000 3 H 1.092903 1.795054 0.000000 4 C 2.488953 3.408750 2.647818 0.000000 5 H 2.726253 3.680584 2.422750 1.090543 0.000000 6 H 3.437943 4.231679 3.654386 1.090046 1.786621 7 H 2.661259 3.665504 2.944907 1.088705 1.785604 8 C 2.479482 2.628916 2.644245 2.470223 2.656431 9 H 2.714284 2.398711 3.029049 3.415597 3.666626 10 H 3.432158 3.641388 3.627162 2.684399 2.964752 11 H 2.675076 2.935640 2.373397 2.704470 2.428727 12 C 2.501141 2.716395 3.406540 2.462613 3.404374 13 H 2.715185 3.083698 3.681630 2.671304 3.680070 14 H 3.448300 3.698658 4.221365 2.690866 3.666167 15 H 2.718934 2.477050 3.691908 3.409006 4.230011 16 N 1.552772 2.131421 2.117387 1.509274 2.127771 17 O 1.373599 2.082887 2.025167 2.854425 3.234723 18 H 1.947373 2.201037 2.774971 3.625614 4.132420 6 7 8 9 10 6 H 0.000000 7 H 1.792769 0.000000 8 C 2.730022 3.404438 0.000000 9 H 3.708491 4.228119 1.090796 0.000000 10 H 2.487647 3.694546 1.090205 1.783993 0.000000 11 H 3.105787 3.666972 1.090673 1.787918 1.783178 12 C 2.657063 2.709349 2.466155 2.678747 2.707868 13 H 2.968973 2.458994 3.404525 3.673272 3.693527 14 H 2.421822 3.078701 2.695343 3.018447 2.477794 15 H 3.661551 3.693668 2.687252 2.436370 3.053737 16 N 2.126479 2.122293 1.503802 2.129357 2.123692 17 O 3.833620 2.459234 3.695888 3.984219 4.512459 18 H 4.508716 3.200234 4.204277 4.284639 5.016487 11 12 13 14 15 11 H 0.000000 12 C 3.409695 0.000000 13 H 4.225579 1.088992 0.000000 14 H 3.695459 1.090067 1.783617 0.000000 15 H 3.674839 1.091256 1.792404 1.783716 0.000000 16 N 2.127427 1.504366 2.120806 2.124467 2.127492 17 O 3.941991 2.892476 2.547936 3.883364 3.245176 18 H 4.592362 3.017522 2.543225 4.069425 3.125878 16 17 18 16 N 0.000000 17 O 2.407389 0.000000 18 H 2.952110 0.966739 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 -0.905112 -0.564816 -0.612144 2 1 0 -0.873518 -0.311954 -1.676286 3 1 0 -0.828942 -1.646622 -0.476746 4 6 0 0.465218 -0.384150 1.457745 5 1 0 0.524188 -1.471005 1.525232 6 1 0 1.352537 0.066337 1.902636 7 1 0 -0.437065 -0.028021 1.952048 8 6 0 1.570886 -0.568797 -0.743484 9 1 0 1.521982 -0.257576 -1.787795 10 1 0 2.492702 -0.201325 -0.292078 11 1 0 1.536155 -1.656751 -0.674798 12 6 0 0.401154 1.509448 -0.115354 13 1 0 -0.456328 1.902366 0.428930 14 1 0 1.323771 1.896762 0.317095 15 1 0 0.345149 1.784291 -1.169946 16 7 0 0.400112 0.009683 0.002217 17 8 0 -2.004690 -0.086871 0.058132 18 1 0 -2.456776 0.600571 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527557 2.6802303 2.6736728 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9030242512 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707196 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35130 -14.63752 -10.47074 -10.41272 -10.41095 Alpha occ. eigenvalues -- -10.40421 -1.24406 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90388 -0.80328 -0.73460 -0.70802 -0.69721 Alpha occ. eigenvalues -- -0.66945 -0.63562 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57479 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05045 -0.02879 -0.02505 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07489 0.29049 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33231 0.37271 0.42198 0.43043 Alpha virt. eigenvalues -- 0.46483 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59618 0.62400 0.64449 0.66457 0.66779 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70826 0.72208 0.73160 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83373 0.89919 0.99082 1.03817 1.06080 Alpha virt. eigenvalues -- 1.19256 1.26019 1.26826 1.27807 1.30644 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43198 1.55177 1.60222 Alpha virt. eigenvalues -- 1.60795 1.62964 1.63726 1.64974 1.65624 Alpha virt. eigenvalues -- 1.68969 1.69920 1.72331 1.82400 1.82522 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86325 1.87873 1.89287 Alpha virt. eigenvalues -- 1.90821 1.91287 1.91719 1.93146 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11107 2.11934 2.14372 2.20432 Alpha virt. eigenvalues -- 2.22421 2.23117 2.27102 2.39912 2.40661 Alpha virt. eigenvalues -- 2.41755 2.44840 2.45106 2.46127 2.47681 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53000 2.63701 2.66904 Alpha virt. eigenvalues -- 2.68464 2.70202 2.73453 2.74436 2.74778 Alpha virt. eigenvalues -- 2.76834 2.81846 2.97620 3.03964 3.04953 Alpha virt. eigenvalues -- 3.06825 3.21017 3.22185 3.22352 3.23883 Alpha virt. eigenvalues -- 3.25583 3.28285 3.31119 3.33346 3.79758 Alpha virt. eigenvalues -- 3.98779 4.31197 4.33468 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733987 0.386343 0.402643 -0.039804 -0.002216 0.003543 2 H 0.386343 0.556325 -0.033456 0.004341 -0.000023 -0.000158 3 H 0.402643 -0.033456 0.530568 -0.004802 0.003716 -0.000042 4 C -0.039804 0.004341 -0.004802 4.938269 0.389074 0.391115 5 H -0.002216 -0.000023 0.003716 0.389074 0.506153 -0.024004 6 H 0.003543 -0.000158 -0.000042 0.391115 -0.024004 0.505067 7 H -0.005797 0.000337 -0.000241 0.389124 -0.021561 -0.022302 8 C -0.035587 0.000325 -0.000503 -0.043568 -0.002715 -0.003290 9 H -0.003344 0.003941 -0.000398 0.003939 0.000042 -0.000009 10 H 0.002800 -0.000068 -0.000247 -0.002436 -0.000519 0.003098 11 H -0.002557 -0.000733 0.004630 -0.003421 0.003255 -0.000320 12 C -0.033159 -0.005392 0.004592 -0.046600 0.003873 -0.003238 13 H -0.003738 0.000187 0.000225 -0.002800 0.000042 -0.000539 14 H 0.003678 -0.000040 -0.000144 -0.003364 0.000018 0.003395 15 H -0.002091 0.003613 -0.000034 0.003936 -0.000202 0.000049 16 N 0.165866 -0.039513 -0.048971 0.234237 -0.030269 -0.029293 17 O 0.274783 -0.025109 -0.037690 -0.004475 -0.000240 0.000073 18 H -0.025490 -0.011227 0.005453 0.000025 0.000003 -0.000005 7 8 9 10 11 12 1 C -0.005797 -0.035587 -0.003344 0.002800 -0.002557 -0.033159 2 H 0.000337 0.000325 0.003941 -0.000068 -0.000733 -0.005392 3 H -0.000241 -0.000503 -0.000398 -0.000247 0.004630 0.004592 4 C 0.389124 -0.043568 0.003939 -0.002436 -0.003421 -0.046600 5 H -0.021561 -0.002715 0.000042 -0.000519 0.003255 0.003873 6 H -0.022302 -0.003290 -0.000009 0.003098 -0.000320 -0.003238 7 H 0.474021 0.003708 -0.000182 0.000007 0.000017 -0.003006 8 C 0.003708 4.920456 0.389135 0.391295 0.389736 -0.042114 9 H -0.000182 0.389135 0.506253 -0.023207 -0.023643 -0.003090 10 H 0.000007 0.391295 -0.023207 0.496950 -0.023136 -0.003454 11 H 0.000017 0.389736 -0.023643 -0.023136 0.501416 0.004072 12 C -0.003006 -0.042114 -0.003090 -0.003454 0.004072 4.942791 13 H 0.003212 0.004101 0.000036 -0.000054 -0.000187 0.386629 14 H -0.000307 -0.002642 -0.000388 0.002949 0.000011 0.392158 15 H 0.000014 -0.003162 0.003267 -0.000343 0.000004 0.387539 16 N -0.028627 0.232363 -0.029720 -0.027548 -0.029920 0.225045 17 O 0.011015 0.002112 0.000026 -0.000081 0.000045 -0.000087 18 H -0.000288 -0.000083 -0.000013 0.000003 0.000004 0.001972 13 14 15 16 17 18 1 C -0.003738 0.003678 -0.002091 0.165866 0.274783 -0.025490 2 H 0.000187 -0.000040 0.003613 -0.039513 -0.025109 -0.011227 3 H 0.000225 -0.000144 -0.000034 -0.048971 -0.037690 0.005453 4 C -0.002800 -0.003364 0.003936 0.234237 -0.004475 0.000025 5 H 0.000042 0.000018 -0.000202 -0.030269 -0.000240 0.000003 6 H -0.000539 0.003395 0.000049 -0.029293 0.000073 -0.000005 7 H 0.003212 -0.000307 0.000014 -0.028627 0.011015 -0.000288 8 C 0.004101 -0.002642 -0.003162 0.232363 0.002112 -0.000083 9 H 0.000036 -0.000388 0.003267 -0.029720 0.000026 -0.000013 10 H -0.000054 0.002949 -0.000343 -0.027548 -0.000081 0.000003 11 H -0.000187 0.000011 0.000004 -0.029920 0.000045 0.000004 12 C 0.386629 0.392158 0.387539 0.225045 -0.000087 0.001972 13 H 0.498295 -0.021881 -0.023880 -0.032511 0.010585 0.000199 14 H -0.021881 0.493676 -0.023183 -0.028515 0.000204 -0.000018 15 H -0.023880 -0.023183 0.514764 -0.030481 -0.000482 -0.000044 16 N -0.032511 -0.028515 -0.030481 6.962936 -0.062563 0.000483 17 O 0.010585 0.000204 -0.000482 -0.062563 8.022522 0.297603 18 H 0.000199 -0.000018 -0.000044 0.000483 0.297603 0.377009 Mulliken charges: 1 1 C 0.180142 2 H 0.160309 3 H 0.174701 4 C -0.202788 5 H 0.175572 6 H 0.176861 7 H 0.200858 8 C -0.199567 9 H 0.177352 10 H 0.183992 11 H 0.180729 12 C -0.208529 13 H 0.182079 14 H 0.184394 15 H 0.170718 16 N -0.402997 17 O -0.488240 18 H 0.354415 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.515152 4 C 0.350503 8 C 0.342507 12 C 0.328660 16 N -0.402997 17 O -0.133825 Electronic spatial extent (au): = 608.4947 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4718 Y= 0.7911 Z= -1.3298 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4179 YY= -30.0459 ZZ= -30.4808 XY= -2.8365 XZ= 3.0355 YZ= -0.3201 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2303 YY= -0.3977 ZZ= -0.8326 XY= -2.8365 XZ= 3.0355 YZ= -0.3201 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8243 YYY= 1.2249 ZZZ= 0.5271 XYY= -1.6945 XXY= 7.7755 XXZ= -7.8184 XZZ= -0.7734 YZZ= -0.3574 YYZ= -0.6129 XYZ= 1.4751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2971 YYYY= -175.1746 ZZZZ= -176.0544 XXXY= -22.9528 XXXZ= 16.1603 YYYX= -1.3466 YYYZ= -0.9113 ZZZX= 1.9226 ZZZY= -3.3660 XXYY= -82.0872 XXZZ= -82.6854 YYZZ= -62.5895 XXYZ= 1.0216 YYXZ= 1.2783 ZZXY= -1.5980 N-N= 2.849030242512D+02 E-N=-1.231891998741D+03 KE= 2.866399964849D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033832 -0.000037055 0.000069362 2 1 0.000006762 -0.000002023 -0.000044206 3 1 0.000006453 0.000029435 -0.000008159 4 6 -0.000001238 0.000012299 0.000024069 5 1 -0.000007021 0.000004838 0.000004995 6 1 -0.000004730 -0.000004483 -0.000005053 7 1 0.000012001 0.000005774 -0.000013924 8 6 -0.000018201 0.000023148 -0.000004666 9 1 0.000004276 0.000001663 -0.000006026 10 1 0.000008432 -0.000013414 0.000011932 11 1 -0.000002775 -0.000008658 -0.000004095 12 6 0.000010492 -0.000015080 -0.000010169 13 1 -0.000014540 0.000005764 0.000010876 14 1 0.000012274 -0.000000083 0.000008360 15 1 -0.000001601 0.000005946 -0.000013587 16 7 0.000013944 -0.000015297 -0.000005410 17 8 -0.000001019 -0.000007584 -0.000023946 18 1 0.000010324 0.000014813 0.000009649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069362 RMS 0.000017090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043198 RMS 0.000009013 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00246 0.00311 0.00319 0.02041 Eigenvalues --- 0.04607 0.04791 0.04922 0.05251 0.05815 Eigenvalues --- 0.05855 0.05864 0.05871 0.05889 0.05901 Eigenvalues --- 0.06410 0.11092 0.13798 0.14298 0.14506 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22171 0.27417 0.31424 0.31924 0.31982 Eigenvalues --- 0.34329 0.34479 0.34668 0.34721 0.34735 Eigenvalues --- 0.34750 0.34789 0.34805 0.34807 0.34929 Eigenvalues --- 0.34963 0.50291 0.54049 RFO step: Lambda=-3.05691931D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06779 -0.00004 0.00000 -0.00013 -0.00013 2.06767 R2 2.06529 -0.00003 0.00000 -0.00008 -0.00008 2.06520 R3 2.93431 -0.00001 0.00000 -0.00003 -0.00003 2.93428 R4 2.59573 0.00002 0.00000 0.00003 0.00003 2.59576 R5 2.06083 0.00000 0.00000 -0.00001 -0.00001 2.06081 R6 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R7 2.05735 0.00002 0.00000 0.00005 0.00005 2.05741 R8 2.85211 -0.00001 0.00000 -0.00005 -0.00005 2.85207 R9 2.06131 -0.00001 0.00000 -0.00002 -0.00002 2.06129 R10 2.06019 -0.00002 0.00000 -0.00005 -0.00005 2.06014 R11 2.06107 0.00001 0.00000 0.00003 0.00003 2.06110 R12 2.84177 0.00000 0.00000 0.00001 0.00001 2.84179 R13 2.05790 -0.00001 0.00000 -0.00004 -0.00004 2.05785 R14 2.05993 -0.00001 0.00000 -0.00004 -0.00004 2.05989 R15 2.06217 -0.00001 0.00000 -0.00003 -0.00003 2.06214 R16 2.84284 0.00000 0.00000 -0.00001 -0.00001 2.84283 R17 1.82687 0.00002 0.00000 0.00004 0.00004 1.82691 A1 1.92539 0.00001 0.00000 0.00011 0.00011 1.92550 A2 1.84939 0.00001 0.00000 0.00004 0.00004 1.84944 A3 2.00122 0.00000 0.00000 -0.00002 -0.00002 2.00120 A4 1.83240 0.00000 0.00000 0.00002 0.00002 1.83241 A5 1.91745 0.00000 0.00000 -0.00005 -0.00005 1.91740 A6 1.92953 -0.00002 0.00000 -0.00009 -0.00009 1.92943 A7 1.92048 0.00000 0.00000 -0.00007 -0.00007 1.92041 A8 1.92061 0.00000 0.00000 0.00003 0.00003 1.92064 A9 1.89871 -0.00001 0.00000 -0.00008 -0.00008 1.89863 A10 1.93279 -0.00001 0.00000 0.00000 0.00000 1.93279 A11 1.89745 0.00001 0.00000 0.00004 0.00004 1.89749 A12 1.89310 0.00001 0.00000 0.00008 0.00008 1.89318 A13 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A14 1.92140 0.00000 0.00000 0.00001 0.00001 1.92142 A15 1.90719 -0.00001 0.00000 -0.00006 -0.00006 1.90713 A16 1.91461 -0.00001 0.00000 -0.00005 -0.00005 1.91455 A17 1.90002 0.00002 0.00000 0.00011 0.00011 1.90013 A18 1.90466 0.00000 0.00000 -0.00001 -0.00001 1.90465 A19 1.91768 -0.00001 0.00000 -0.00005 -0.00005 1.91763 A20 1.93021 -0.00001 0.00000 -0.00005 -0.00005 1.93016 A21 1.89663 0.00002 0.00000 0.00011 0.00011 1.89674 A22 1.91488 -0.00001 0.00000 -0.00007 -0.00007 1.91481 A23 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A24 1.90348 0.00001 0.00000 0.00006 0.00006 1.90354 A25 1.89788 0.00000 0.00000 0.00003 0.00003 1.89791 A26 1.89221 0.00000 0.00000 0.00001 0.00001 1.89222 A27 1.91613 0.00000 0.00000 0.00000 0.00000 1.91614 A28 1.92224 0.00000 0.00000 0.00001 0.00001 1.92225 A29 1.91292 0.00000 0.00000 -0.00005 -0.00005 1.91286 A30 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A31 1.94505 0.00000 0.00000 0.00001 0.00001 1.94506 D1 -3.07704 -0.00001 0.00000 -0.00008 -0.00008 -3.07712 D2 -0.98713 0.00000 0.00000 -0.00004 -0.00004 -0.98718 D3 1.11343 0.00000 0.00000 -0.00003 -0.00003 1.11340 D4 -1.03899 0.00000 0.00000 0.00008 0.00008 -1.03891 D5 1.05092 0.00001 0.00000 0.00011 0.00011 1.05103 D6 -3.13171 0.00001 0.00000 0.00012 0.00012 -3.13159 D7 1.02793 0.00000 0.00000 -0.00002 -0.00002 1.02791 D8 3.11784 0.00000 0.00000 0.00001 0.00001 3.11785 D9 -1.06479 0.00000 0.00000 0.00003 0.00003 -1.06476 D10 -0.27561 0.00000 0.00000 0.00002 0.00002 -0.27558 D11 -2.45545 0.00000 0.00000 -0.00007 -0.00007 -2.45552 D12 1.81341 0.00000 0.00000 0.00000 0.00000 1.81341 D13 1.10549 0.00000 0.00000 0.00002 0.00002 1.10551 D14 -0.96563 0.00000 0.00000 -0.00001 -0.00001 -0.96564 D15 -3.08299 0.00000 0.00000 0.00001 0.00001 -3.08297 D16 -3.08636 0.00000 0.00000 -0.00008 -0.00008 -3.08645 D17 1.12570 0.00000 0.00000 -0.00012 -0.00012 1.12559 D18 -0.99165 0.00000 0.00000 -0.00009 -0.00009 -0.99174 D19 -0.98346 0.00000 0.00000 -0.00001 -0.00001 -0.98347 D20 -3.05458 0.00000 0.00000 -0.00005 -0.00005 -3.05462 D21 1.11125 0.00000 0.00000 -0.00002 -0.00002 1.11123 D22 1.08876 0.00000 0.00000 -0.00005 -0.00005 1.08871 D23 -3.11984 0.00000 0.00000 0.00000 0.00000 -3.11984 D24 -1.00803 0.00000 0.00000 -0.00006 -0.00006 -1.00809 D25 -3.10230 0.00000 0.00000 -0.00001 -0.00001 -3.10232 D26 -1.02771 0.00000 0.00000 0.00003 0.00003 -1.02768 D27 1.08410 0.00000 0.00000 -0.00003 -0.00003 1.08407 D28 -1.01306 0.00000 0.00000 -0.00002 -0.00002 -1.01309 D29 1.06153 0.00000 0.00000 0.00002 0.00002 1.06155 D30 -3.10985 0.00000 0.00000 -0.00004 -0.00004 -3.10988 D31 1.05590 0.00000 0.00000 -0.00001 -0.00001 1.05589 D32 -1.02763 0.00000 0.00000 -0.00002 -0.00002 -1.02765 D33 3.13817 0.00000 0.00000 0.00000 0.00000 3.13818 D34 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13875 D35 1.06091 0.00000 0.00000 -0.00001 -0.00001 1.06090 D36 -1.05647 0.00000 0.00000 0.00001 0.00001 -1.05646 D37 -1.04955 0.00000 0.00000 -0.00005 -0.00005 -1.04961 D38 -3.13308 0.00000 0.00000 -0.00006 -0.00006 -3.13314 D39 1.03272 0.00000 0.00000 -0.00003 -0.00003 1.03268 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.528465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0929 -DE/DX = 0.0 ! ! R3 R(1,16) 1.5528 -DE/DX = 0.0 ! ! R4 R(1,17) 1.3736 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(4,16) 1.5093 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0908 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.089 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0913 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9667 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.3168 -DE/DX = 0.0 ! ! A2 A(2,1,16) 105.9624 -DE/DX = 0.0 ! ! A3 A(2,1,17) 114.6617 -DE/DX = 0.0 ! ! A4 A(3,1,16) 104.9885 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.862 -DE/DX = 0.0 ! ! A6 A(16,1,17) 110.5537 -DE/DX = 0.0 ! ! A7 A(5,4,6) 110.0355 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.0429 -DE/DX = 0.0 ! ! A9 A(5,4,16) 108.7883 -DE/DX = 0.0 ! ! A10 A(6,4,7) 110.7407 -DE/DX = 0.0 ! ! A11 A(6,4,16) 108.7161 -DE/DX = 0.0 ! ! A12 A(7,4,16) 108.4666 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.7641 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.0883 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.274 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.6988 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8632 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.1292 -DE/DX = 0.0 ! ! A19 A(13,12,14) 109.875 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.5931 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.6688 -DE/DX = 0.0 ! ! A22 A(14,12,15) 109.7148 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.8933 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0614 -DE/DX = 0.0 ! ! A25 A(1,16,4) 108.7404 -DE/DX = 0.0 ! ! A26 A(1,16,8) 108.4154 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.7863 -DE/DX = 0.0 ! ! A28 A(4,16,8) 110.1363 -DE/DX = 0.0 ! ! A29 A(4,16,12) 109.602 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1335 -DE/DX = 0.0 ! ! A31 A(1,17,18) 111.443 -DE/DX = 0.0 ! ! D1 D(2,1,16,4) -176.3015 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) -56.5586 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) 63.7946 -DE/DX = 0.0 ! ! D4 D(3,1,16,4) -59.5299 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) 60.2131 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) -179.4337 -DE/DX = 0.0 ! ! D7 D(17,1,16,4) 58.896 -DE/DX = 0.0 ! ! D8 D(17,1,16,8) 178.639 -DE/DX = 0.0 ! ! D9 D(17,1,16,12) -61.0078 -DE/DX = 0.0 ! ! D10 D(2,1,17,18) -15.7912 -DE/DX = 0.0 ! ! D11 D(3,1,17,18) -140.687 -DE/DX = 0.0 ! ! D12 D(16,1,17,18) 103.9008 -DE/DX = 0.0 ! ! D13 D(5,4,16,1) 63.3397 -DE/DX = 0.0 ! ! D14 D(5,4,16,8) -55.3266 -DE/DX = 0.0 ! ! D15 D(5,4,16,12) -176.6421 -DE/DX = 0.0 ! ! D16 D(6,4,16,1) -176.8356 -DE/DX = 0.0 ! ! D17 D(6,4,16,8) 64.4981 -DE/DX = 0.0 ! ! D18 D(6,4,16,12) -56.8174 -DE/DX = 0.0 ! ! D19 D(7,4,16,1) -56.3482 -DE/DX = 0.0 ! ! D20 D(7,4,16,8) -175.0145 -DE/DX = 0.0 ! ! D21 D(7,4,16,12) 63.67 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 62.3813 -DE/DX = 0.0 ! ! D23 D(9,8,16,4) -178.7535 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -57.7557 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -177.7489 -DE/DX = 0.0 ! ! D26 D(10,8,16,4) -58.8837 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 62.1141 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -58.0442 -DE/DX = 0.0 ! ! D29 D(11,8,16,4) 60.821 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.1811 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 60.4986 -DE/DX = 0.0 ! ! D32 D(13,12,16,4) -58.8788 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) 179.804 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -179.8368 -DE/DX = 0.0 ! ! D35 D(14,12,16,4) 60.7858 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) -60.5315 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -60.135 -DE/DX = 0.0 ! ! D38 D(15,12,16,4) -179.5124 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 59.1704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905100 -0.566200 0.610900 2 1 0 0.873500 -0.315700 1.675600 3 1 0 0.828900 -1.647700 0.473100 4 6 0 -0.465200 -0.380900 -1.458600 5 1 0 -0.524200 -1.467600 -1.528500 6 1 0 -1.352500 0.070600 -1.902500 7 1 0 0.437100 -0.023700 -1.952100 8 6 0 -1.570900 -0.570400 0.742200 9 1 0 -1.522000 -0.261500 1.787200 10 1 0 -2.492700 -0.201900 0.291600 11 1 0 -1.536200 -1.658200 0.671100 12 6 0 -0.401100 1.509200 0.118700 13 1 0 0.456400 1.903300 -0.424700 14 1 0 -1.323700 1.897500 -0.312900 15 1 0 -0.345100 1.781700 1.173900 16 7 0 -0.400100 0.009700 -0.002200 17 8 0 2.004700 -0.086800 -0.058300 18 1 0 2.456800 0.599500 0.450800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094228 0.000000 3 H 1.092903 1.795054 0.000000 4 C 2.488953 3.408750 2.647818 0.000000 5 H 2.726253 3.680584 2.422750 1.090543 0.000000 6 H 3.437943 4.231679 3.654386 1.090046 1.786621 7 H 2.661259 3.665504 2.944907 1.088705 1.785604 8 C 2.479482 2.628916 2.644245 2.470223 2.656431 9 H 2.714284 2.398711 3.029049 3.415597 3.666626 10 H 3.432158 3.641388 3.627162 2.684399 2.964752 11 H 2.675076 2.935640 2.373397 2.704470 2.428727 12 C 2.501141 2.716395 3.406540 2.462613 3.404374 13 H 2.715185 3.083698 3.681630 2.671304 3.680070 14 H 3.448300 3.698658 4.221365 2.690866 3.666167 15 H 2.718934 2.477050 3.691908 3.409006 4.230011 16 N 1.552772 2.131421 2.117387 1.509274 2.127771 17 O 1.373599 2.082887 2.025167 2.854425 3.234723 18 H 1.947373 2.201037 2.774971 3.625614 4.132420 6 7 8 9 10 6 H 0.000000 7 H 1.792769 0.000000 8 C 2.730022 3.404438 0.000000 9 H 3.708491 4.228119 1.090796 0.000000 10 H 2.487647 3.694546 1.090205 1.783993 0.000000 11 H 3.105787 3.666972 1.090673 1.787918 1.783178 12 C 2.657063 2.709349 2.466155 2.678747 2.707868 13 H 2.968973 2.458994 3.404525 3.673272 3.693527 14 H 2.421822 3.078701 2.695343 3.018447 2.477794 15 H 3.661551 3.693668 2.687252 2.436370 3.053737 16 N 2.126479 2.122293 1.503802 2.129357 2.123692 17 O 3.833620 2.459234 3.695888 3.984219 4.512459 18 H 4.508716 3.200234 4.204277 4.284639 5.016487 11 12 13 14 15 11 H 0.000000 12 C 3.409695 0.000000 13 H 4.225579 1.088992 0.000000 14 H 3.695459 1.090067 1.783617 0.000000 15 H 3.674839 1.091256 1.792404 1.783716 0.000000 16 N 2.127427 1.504366 2.120806 2.124467 2.127492 17 O 3.941991 2.892476 2.547936 3.883364 3.245176 18 H 4.592362 3.017522 2.543225 4.069425 3.125878 16 17 18 16 N 0.000000 17 O 2.407389 0.000000 18 H 2.952110 0.966739 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 -0.905112 -0.564816 -0.612144 2 1 0 -0.873518 -0.311954 -1.676286 3 1 0 -0.828942 -1.646622 -0.476746 4 6 0 0.465218 -0.384150 1.457745 5 1 0 0.524188 -1.471005 1.525232 6 1 0 1.352537 0.066337 1.902636 7 1 0 -0.437065 -0.028021 1.952048 8 6 0 1.570886 -0.568797 -0.743484 9 1 0 1.521982 -0.257576 -1.787795 10 1 0 2.492702 -0.201325 -0.292078 11 1 0 1.536155 -1.656751 -0.674798 12 6 0 0.401154 1.509448 -0.115354 13 1 0 -0.456328 1.902366 0.428930 14 1 0 1.323771 1.896762 0.317095 15 1 0 0.345149 1.784291 -1.169946 16 7 0 0.400112 0.009683 0.002217 17 8 0 -2.004690 -0.086871 0.058132 18 1 0 -2.456776 0.600571 -0.449438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527557 2.6802303 2.6736728 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 15-Feb-2015\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine\\Molecule Name\\1,1\C,0.9051,-0.5662,0.6109\H,0.8735,-0.3157 ,1.6756\H,0.8289,-1.6477,0.4731\C,-0.4652,-0.3809,-1.4586\H,-0.5242,-1 .4676,-1.5285\H,-1.3525,0.0706,-1.9025\H,0.4371,-0.0237,-1.9521\C,-1.5 709,-0.5704,0.7422\H,-1.522,-0.2615,1.7872\H,-2.4927,-0.2019,0.2916\H, -1.5362,-1.6582,0.6711\C,-0.4011,1.5092,0.1187\H,0.4564,1.9033,-0.4247 \H,-1.3237,1.8975,-0.3129\H,-0.3451,1.7817,1.1739\N,-0.4001,0.0097,-0. 0022\O,2.0047,-0.0868,-0.0583\H,2.4568,0.5995,0.4508\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-289.3947072\RMSD=3.610e-09\RMSF=1.709e-05\Dipol e=-0.5790318,0.3101035,0.5238824\Quadrupole=0.914768,-0.2968706,-0.617 8974,2.1037821,2.2615483,0.2386527\PG=C01 [X(C4H12N1O1)]\\@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Feb 15 21:04:30 2015.