Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66251/Gau-26560.inp -scrdir=/home/scan-user-1/run/66251/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26561. 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 20-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2961172.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- (NMe4)+ opt 2 ecm10 ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -1.80392 0. 0. H -2.19247 1.04666 0. H -2.19249 -0.5242 -0.90591 H -2.19582 -0.52236 0.90579 C 0.24329 -1.41663 -0.03455 C 0.24292 0.7404 1.20842 H 1.35943 -1.4113 -0.06054 H -0.08638 -1.98154 0.87051 H -0.13141 -1.95097 -0.94039 H -0.08739 0.24096 2.15099 H 1.35906 0.75987 1.19125 H -0.13161 1.79214 1.21597 C 0.19391 0.73015 -1.26667 H 1.26369 0.74118 -1.28537 H -0.17273 0.22135 -2.13362 H -0.1731 1.73522 -1.26111 N -0.28986 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,17) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,17) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,17) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,17) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,17) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,17) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,17) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,17) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,17) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,17) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,17) 110.3667 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 110.6182 estimate D2E/DX2 ! ! A26 A(1,17,6) 110.6028 estimate D2E/DX2 ! ! A27 A(1,17,13) 108.3085 estimate D2E/DX2 ! ! A28 A(5,17,6) 110.6013 estimate D2E/DX2 ! ! A29 A(5,17,13) 108.3146 estimate D2E/DX2 ! ! A30 A(6,17,13) 108.3057 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,17,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,17,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,17,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,17,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,17,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,17,13) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,17,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,17,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,17,13) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,17,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,17,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,17,13) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,17,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,17,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,17,13) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,17,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,17,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,17,13) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,17,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,17,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,17,13) 60.0009 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9873 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -59.9976 estimate D2E/DX2 ! ! D30 D(14,13,17,6) 59.9957 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0127 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0024 estimate D2E/DX2 ! ! D33 D(15,13,17,6) 179.9957 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9873 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -179.9976 estimate D2E/DX2 ! ! D36 D(16,13,17,6) -60.0043 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803923 0.000000 0.000000 2 1 0 -2.192473 1.046655 0.000000 3 1 0 -2.192489 -0.524201 -0.905912 4 1 0 -2.195819 -0.522362 0.905788 5 6 0 0.243291 -1.416627 -0.034548 6 6 0 0.242917 0.740399 1.208422 7 1 0 1.359432 -1.411299 -0.060536 8 1 0 -0.086376 -1.981540 0.870507 9 1 0 -0.131408 -1.950970 -0.940387 10 1 0 -0.087389 0.240963 2.150986 11 1 0 1.359063 0.759870 1.191249 12 1 0 -0.131606 1.792137 1.215971 13 6 0 0.193911 0.730148 -1.266670 14 1 0 1.263691 0.741185 -1.285368 15 1 0 -0.172733 0.221350 -2.133616 16 1 0 -0.173100 1.735221 -1.261114 17 7 0 -0.289855 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 C 2.475664 2.720195 2.720009 3.463982 2.475724 14 H 3.407607 3.700075 3.700050 4.285549 2.694795 15 H 2.694828 3.051688 2.478410 3.726119 2.694834 16 H 2.694621 2.478386 3.051080 3.726062 3.407638 17 N 1.514068 2.171507 2.171515 2.173939 1.514025 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 C 2.475598 2.720109 3.464007 2.720421 3.463929 14 H 2.694619 2.478420 3.726085 3.051723 3.726147 15 H 3.407550 3.051350 3.726250 2.478806 4.285497 16 H 2.694689 3.700086 4.285516 3.700353 3.725934 17 N 1.514041 2.171538 2.173865 2.171570 2.173890 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 C 2.720262 2.719796 0.000000 14 H 2.478523 3.050910 1.070000 0.000000 15 H 3.700153 3.699838 1.070000 1.747303 0.000000 16 H 3.051708 2.478086 1.070000 1.747303 1.747303 17 N 2.171499 2.171493 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272978 -0.666584 -0.500004 2 1 0 2.166158 -0.109928 -0.127416 3 1 0 1.325822 -1.716818 -0.124954 4 1 0 1.309912 -0.687606 -1.615840 5 6 0 -1.214674 -0.769957 -0.496516 6 6 0 -0.060420 1.435814 -0.499210 7 1 0 -2.149959 -0.289697 -0.120928 8 1 0 -1.253084 -0.793587 -1.612266 9 1 0 -1.178979 -1.821096 -0.121953 10 1 0 -0.063263 1.478739 -1.615057 11 1 0 -0.988151 1.930918 -0.124185 12 1 0 0.823635 2.006468 -0.126010 13 6 0 0.002158 0.000781 1.517061 14 1 0 -0.891137 0.468743 1.874743 15 1 0 0.044482 -1.006955 1.874241 16 1 0 0.854662 0.541164 1.872198 17 7 0 -0.000051 -0.000096 -0.022937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355920 4.5350292 4.4906763 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.7618659193 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 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. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174882055 A.U. after 12 cycles Convg = 0.2660D-08 -V/T = 2.0117 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65274 -10.42019 -10.42019 -10.42018 -10.40995 Alpha occ. eigenvalues -- -1.18857 -0.92121 -0.91737 -0.91735 -0.80519 Alpha occ. eigenvalues -- -0.69453 -0.69451 -0.69410 -0.61587 -0.61587 Alpha occ. eigenvalues -- -0.58085 -0.58082 -0.57357 -0.57355 -0.57164 Alpha occ. eigenvalues -- -0.56843 Alpha virt. eigenvalues -- -0.13131 -0.07741 -0.07433 -0.06835 -0.06834 Alpha virt. eigenvalues -- -0.03218 -0.03217 -0.02897 -0.01965 -0.01964 Alpha virt. eigenvalues -- -0.00391 -0.00323 -0.00322 0.02851 0.03616 Alpha virt. eigenvalues -- 0.03617 0.28899 0.28901 0.28949 0.30276 Alpha virt. eigenvalues -- 0.30278 0.36561 0.45590 0.45592 0.45920 Alpha virt. eigenvalues -- 0.53804 0.54209 0.54211 0.62528 0.63186 Alpha virt. eigenvalues -- 0.63188 0.66538 0.67371 0.67760 0.67763 Alpha virt. eigenvalues -- 0.72282 0.72980 0.72981 0.73577 0.73947 Alpha virt. eigenvalues -- 0.73950 0.75926 0.75927 0.79024 1.04307 Alpha virt. eigenvalues -- 1.04308 1.24329 1.24341 1.26823 1.29852 Alpha virt. eigenvalues -- 1.29854 1.29859 1.56545 1.59519 1.60765 Alpha virt. eigenvalues -- 1.60769 1.61686 1.61689 1.66084 1.67254 Alpha virt. eigenvalues -- 1.67258 1.82126 1.82441 1.82444 1.83534 Alpha virt. eigenvalues -- 1.84102 1.85789 1.85795 1.89790 1.90110 Alpha virt. eigenvalues -- 1.90385 1.90389 1.93828 1.93830 2.10123 Alpha virt. eigenvalues -- 2.10127 2.10468 2.18045 2.20132 2.20134 Alpha virt. eigenvalues -- 2.36463 2.36464 2.42536 2.43116 2.43120 Alpha virt. eigenvalues -- 2.46999 2.47472 2.47478 2.50599 2.61876 Alpha virt. eigenvalues -- 2.63665 2.63668 2.67936 2.67937 2.70431 Alpha virt. eigenvalues -- 2.74530 2.74533 2.89543 2.96617 2.96620 Alpha virt. eigenvalues -- 3.07100 3.17302 3.17895 3.17897 3.18982 Alpha virt. eigenvalues -- 3.22524 3.22525 3.32188 3.32190 3.95013 Alpha virt. eigenvalues -- 4.29564 4.32429 4.32433 4.33030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.945500 0.385285 0.385281 0.384774 -0.043655 -0.043667 2 H 0.385285 0.502994 -0.023384 -0.023276 0.003377 -0.002614 3 H 0.385281 -0.023384 0.502974 -0.023267 -0.002613 0.003378 4 H 0.384774 -0.023276 -0.023267 0.502087 -0.002372 -0.002376 5 C -0.043655 0.003377 -0.002613 -0.002372 4.945513 -0.043677 6 C -0.043667 -0.002614 0.003378 -0.002376 -0.043677 4.945608 7 H 0.003377 -0.000150 0.000010 -0.000009 0.385288 -0.002620 8 H -0.002376 -0.000009 -0.000291 0.002682 0.384772 -0.002374 9 H -0.002612 0.000010 0.002752 -0.000291 0.385284 0.003378 10 H -0.002376 -0.000292 -0.000008 0.002683 -0.002376 0.384771 11 H 0.003378 0.000011 -0.000150 -0.000009 -0.002616 0.385289 12 H -0.002617 0.002753 0.000010 -0.000291 0.003379 0.385280 13 C -0.045124 -0.003195 -0.003194 0.003525 -0.045116 -0.045116 14 H 0.003604 0.000034 0.000034 -0.000166 -0.002350 -0.002351 15 H -0.002353 -0.000334 0.002785 -0.000003 -0.002348 0.003605 16 H -0.002349 0.002783 -0.000334 -0.000003 0.003604 -0.002353 17 N 0.238757 -0.026910 -0.026904 -0.027337 0.238771 0.238775 7 8 9 10 11 12 1 C 0.003377 -0.002376 -0.002612 -0.002376 0.003378 -0.002617 2 H -0.000150 -0.000009 0.000010 -0.000292 0.000011 0.002753 3 H 0.000010 -0.000291 0.002752 -0.000008 -0.000150 0.000010 4 H -0.000009 0.002682 -0.000291 0.002683 -0.000009 -0.000291 5 C 0.385288 0.384772 0.385284 -0.002376 -0.002616 0.003379 6 C -0.002620 -0.002374 0.003378 0.384771 0.385289 0.385280 7 H 0.502978 -0.023270 -0.023390 -0.000291 0.002755 0.000010 8 H -0.023270 0.502098 -0.023270 0.002682 -0.000292 -0.000008 9 H -0.023390 -0.023270 0.502974 -0.000009 0.000010 -0.000150 10 H -0.000291 0.002682 -0.000009 0.502077 -0.023263 -0.023267 11 H 0.002755 -0.000292 0.000010 -0.023263 0.502961 -0.023385 12 H 0.000010 -0.000008 -0.000150 -0.023267 -0.023385 0.502981 13 C -0.003195 0.003525 -0.003193 0.003525 -0.003193 -0.003198 14 H 0.002784 -0.000003 -0.000334 -0.000003 0.002783 -0.000335 15 H -0.000334 -0.000003 0.002783 -0.000166 0.000034 0.000034 16 H 0.000034 -0.000166 0.000034 -0.000003 -0.000334 0.002784 17 N -0.026903 -0.027340 -0.026903 -0.027338 -0.026918 -0.026912 13 14 15 16 17 1 C -0.045124 0.003604 -0.002353 -0.002349 0.238757 2 H -0.003195 0.000034 -0.000334 0.002783 -0.026910 3 H -0.003194 0.000034 0.002785 -0.000334 -0.026904 4 H 0.003525 -0.000166 -0.000003 -0.000003 -0.027337 5 C -0.045116 -0.002350 -0.002348 0.003604 0.238771 6 C -0.045116 -0.002351 0.003605 -0.002353 0.238775 7 H -0.003195 0.002784 -0.000334 0.000034 -0.026903 8 H 0.003525 -0.000003 -0.000003 -0.000166 -0.027340 9 H -0.003193 -0.000334 0.002783 0.000034 -0.026903 10 H 0.003525 -0.000003 -0.000166 -0.000003 -0.027338 11 H -0.003193 0.002783 0.000034 -0.000334 -0.026918 12 H -0.003198 -0.000335 0.000034 0.002784 -0.026912 13 C 4.919833 0.392072 0.392062 0.392074 0.243302 14 H 0.392072 0.496002 -0.024058 -0.024055 -0.026953 15 H 0.392062 -0.024058 0.496012 -0.024056 -0.026952 16 H 0.392074 -0.024055 -0.024056 0.495991 -0.026951 17 N 0.243302 -0.026953 -0.026952 -0.026951 6.759091 Mulliken atomic charges: 1 1 C -0.202828 2 H 0.182917 3 H 0.182922 4 H 0.183649 5 C -0.202864 6 C -0.202935 7 H 0.182926 8 H 0.183643 9 H 0.182927 10 H 0.183653 11 H 0.182940 12 H 0.182931 13 C -0.195393 14 H 0.183294 15 H 0.183291 16 H 0.183300 17 N -0.394374 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346661 5 C 0.346632 6 C 0.346589 13 C 0.354492 17 N -0.394374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 456.3772 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0394 Tot= 0.0394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5879 YY= -25.5899 ZZ= -25.7412 XY= 0.0002 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0518 YY= 0.0497 ZZ= -0.1015 XY= 0.0002 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1581 YYY= 1.2982 ZZZ= 1.8996 XYY= -0.1638 XXY= -1.3023 XXZ= -0.7692 XZZ= 0.0059 YZZ= 0.0017 YYZ= -0.7691 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.3400 YYYY= -175.3168 ZZZZ= -167.5119 XXXY= 0.0204 XXXZ= -0.6222 YYYX= -0.0049 YYYZ= -4.8459 ZZZX= 0.0191 ZZZY= 0.0078 XXYY= -58.4316 XXZZ= -61.3411 YYZZ= -61.3287 XXYZ= 4.8406 YYXZ= 0.6028 ZZXY= -0.0137 N-N= 2.107618659193D+02 E-N=-9.068400711141D+02 KE= 2.116914631407D+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 -0.019821309 -0.001523795 0.002603361 2 1 0.009317955 -0.013780112 0.000015181 3 1 0.009301081 0.006907924 0.011919635 4 1 0.009345976 0.006741249 -0.011712067 5 6 0.005649225 -0.019133532 0.002208370 6 6 0.005582877 0.007734856 0.017668753 7 1 -0.016185212 0.003839550 0.000433531 8 1 0.002751164 0.011284059 -0.011631232 9 1 0.003435300 0.010946180 0.012016236 10 1 0.002775137 0.004378360 -0.015578587 11 1 -0.016181951 -0.002308931 -0.003097471 12 1 0.003481079 -0.015886340 -0.003419209 13 6 -0.005636026 -0.008587237 0.014799849 14 1 0.014287244 -0.001465529 0.002599280 15 1 -0.006391142 -0.008970143 -0.009597810 16 1 -0.006367686 0.012820228 0.002930432 17 7 0.004656288 0.007003212 -0.012158254 ------------------------------------------------------------------- Cartesian Forces: Max 0.019821309 RMS 0.009761560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016171194 RMS 0.006711623 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04327 Eigenvalues --- 0.04948 0.04951 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.05715 0.05715 Eigenvalues --- 0.14375 0.14376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.30945 0.30948 0.30949 0.31903 0.31905 Eigenvalues --- 0.31906 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.31927 0.37230 0.37230 0.37230 RFO step: Lambda=-1.23415347D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03815516 RMS(Int)= 0.00045704 Iteration 2 RMS(Cart)= 0.00045205 RMS(Int)= 0.00016660 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01616 0.00000 -0.04874 -0.04874 2.06104 R2 2.10977 -0.01615 0.00000 -0.04871 -0.04871 2.06106 R3 2.11015 -0.01593 0.00000 -0.04808 -0.04808 2.06208 R4 2.86117 -0.00814 0.00000 -0.02531 -0.02531 2.83587 R5 2.10980 -0.01617 0.00000 -0.04877 -0.04877 2.06103 R6 2.11018 -0.01595 0.00000 -0.04812 -0.04812 2.06206 R7 2.10979 -0.01614 0.00000 -0.04868 -0.04868 2.06111 R8 2.86109 -0.00809 0.00000 -0.02514 -0.02514 2.83595 R9 2.11021 -0.01593 0.00000 -0.04807 -0.04807 2.06214 R10 2.10978 -0.01617 0.00000 -0.04876 -0.04876 2.06102 R11 2.10980 -0.01615 0.00000 -0.04872 -0.04872 2.06108 R12 2.86112 -0.00804 0.00000 -0.02497 -0.02497 2.83615 R13 2.02201 0.01422 0.00000 0.03698 0.03698 2.05898 R14 2.02201 0.01423 0.00000 0.03701 0.03701 2.05901 R15 2.02201 0.01424 0.00000 0.03702 0.03702 2.05903 R16 2.91018 -0.01306 0.00000 -0.04389 -0.04389 2.86629 A1 1.89552 0.00414 0.00000 0.02419 0.02391 1.91944 A2 1.89274 0.00419 0.00000 0.02423 0.02393 1.91667 A3 1.92626 -0.00400 0.00000 -0.02315 -0.02343 1.90283 A4 1.89274 0.00419 0.00000 0.02422 0.02392 1.91667 A5 1.92627 -0.00397 0.00000 -0.02299 -0.02327 1.90301 A6 1.92939 -0.00413 0.00000 -0.02407 -0.02436 1.90504 A7 1.89275 0.00417 0.00000 0.02424 0.02396 1.91671 A8 1.89538 0.00414 0.00000 0.02414 0.02386 1.91925 A9 1.92634 -0.00397 0.00000 -0.02293 -0.02320 1.90314 A10 1.89272 0.00416 0.00000 0.02400 0.02370 1.91643 A11 1.92932 -0.00409 0.00000 -0.02382 -0.02410 1.90522 A12 1.92639 -0.00400 0.00000 -0.02321 -0.02349 1.90290 A13 1.89283 0.00416 0.00000 0.02403 0.02374 1.91657 A14 1.89272 0.00416 0.00000 0.02410 0.02381 1.91653 A15 1.92932 -0.00410 0.00000 -0.02383 -0.02412 1.90521 A16 1.89551 0.00411 0.00000 0.02397 0.02370 1.91921 A17 1.92628 -0.00397 0.00000 -0.02305 -0.02333 1.90295 A18 1.92626 -0.00394 0.00000 -0.02281 -0.02309 1.90318 A19 1.91063 0.00333 0.00000 0.01941 0.01921 1.92984 A20 1.91063 0.00330 0.00000 0.01914 0.01893 1.92956 A21 1.91063 -0.00330 0.00000 -0.01911 -0.01931 1.89133 A22 1.91063 0.00331 0.00000 0.01916 0.01895 1.92959 A23 1.91063 -0.00335 0.00000 -0.01944 -0.01964 1.89099 A24 1.91063 -0.00330 0.00000 -0.01916 -0.01936 1.89127 A25 1.93065 -0.00081 0.00000 -0.01443 -0.01480 1.91585 A26 1.93038 -0.00080 0.00000 -0.01428 -0.01466 1.91572 A27 1.89034 0.00083 0.00000 0.01474 0.01488 1.90522 A28 1.93036 -0.00076 0.00000 -0.01386 -0.01425 1.91611 A29 1.89045 0.00081 0.00000 0.01474 0.01487 1.90532 A30 1.89029 0.00084 0.00000 0.01507 0.01520 1.90549 D1 -3.11721 -0.00106 0.00000 -0.01937 -0.01930 -3.13651 D2 1.02109 0.00102 0.00000 0.01811 0.01805 1.03914 D3 -1.04789 -0.00003 0.00000 -0.00087 -0.00086 -1.04875 D4 -1.02184 -0.00103 0.00000 -0.01894 -0.01887 -1.04071 D5 3.11646 0.00105 0.00000 0.01855 0.01847 3.13493 D6 1.04748 0.00000 0.00000 -0.00043 -0.00044 1.04704 D7 1.07207 -0.00104 0.00000 -0.01911 -0.01904 1.05303 D8 -1.07281 0.00104 0.00000 0.01838 0.01830 -1.05451 D9 3.14140 -0.00002 0.00000 -0.00061 -0.00061 3.14079 D10 3.11664 0.00105 0.00000 0.01882 0.01875 3.13539 D11 -1.02164 -0.00105 0.00000 -0.01891 -0.01884 -1.04049 D12 1.04738 0.00002 0.00000 0.00032 0.00031 1.04770 D13 -1.07261 0.00106 0.00000 0.01888 0.01881 -1.05380 D14 1.07229 -0.00105 0.00000 -0.01885 -0.01878 1.05350 D15 3.14132 0.00002 0.00000 0.00038 0.00037 -3.14150 D16 1.02132 0.00103 0.00000 0.01844 0.01838 1.03970 D17 -3.11697 -0.00108 0.00000 -0.01928 -0.01921 -3.13618 D18 -1.04794 -0.00001 0.00000 -0.00006 -0.00005 -1.04799 D19 1.07204 -0.00105 0.00000 -0.01909 -0.01903 1.05302 D20 -1.07301 0.00105 0.00000 0.01871 0.01865 -1.05437 D21 3.14105 0.00000 0.00000 -0.00031 -0.00031 3.14074 D22 -3.11716 -0.00107 0.00000 -0.01939 -0.01932 -3.13647 D23 1.02097 0.00103 0.00000 0.01842 0.01836 1.03933 D24 -1.04815 -0.00002 0.00000 -0.00061 -0.00060 -1.04875 D25 -1.02180 -0.00105 0.00000 -0.01904 -0.01898 -1.04077 D26 3.11633 0.00106 0.00000 0.01877 0.01870 3.13503 D27 1.04721 0.00000 0.00000 -0.00026 -0.00026 1.04695 D28 3.14137 0.00000 0.00000 -0.00003 -0.00003 3.14134 D29 -1.04716 -0.00003 0.00000 -0.00044 -0.00044 -1.04760 D30 1.04712 0.00001 0.00000 0.00001 0.00001 1.04714 D31 -1.04742 0.00001 0.00000 0.00014 0.00014 -1.04728 D32 1.04724 -0.00001 0.00000 -0.00027 -0.00027 1.04697 D33 3.14152 0.00002 0.00000 0.00019 0.00018 -3.14148 D34 1.04698 0.00000 0.00000 -0.00003 -0.00003 1.04695 D35 -3.14155 -0.00003 0.00000 -0.00044 -0.00044 3.14120 D36 -1.04727 0.00001 0.00000 0.00002 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.016171 0.000450 NO RMS Force 0.006712 0.000300 NO Maximum Displacement 0.129505 0.001800 NO RMS Displacement 0.038240 0.001200 NO Predicted change in Energy=-6.468090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784798 -0.003129 0.005274 2 1 0 -2.148076 1.025235 0.010600 3 1 0 -2.148079 -0.522026 -0.882605 4 1 0 -2.127288 -0.521115 0.902558 5 6 0 0.233862 -1.400111 -0.028861 6 6 0 0.233439 0.727373 1.197205 7 1 0 1.324096 -1.377959 -0.049265 8 1 0 -0.108949 -1.917280 0.868761 9 1 0 -0.144950 -1.909120 -0.916002 10 1 0 -0.110123 0.210413 2.094709 11 1 0 1.323689 0.733140 1.168436 12 1 0 -0.144604 1.750426 1.192364 13 6 0 0.192034 0.727203 -1.261841 14 1 0 1.281600 0.728132 -1.262674 15 1 0 -0.191034 0.194681 -2.131824 16 1 0 -0.191396 1.746822 -1.237949 17 7 0 -0.284290 0.008245 -0.014115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090656 0.000000 3 H 1.090668 1.786570 0.000000 4 H 1.091205 1.785278 1.785284 0.000000 5 C 2.455140 3.399631 2.678349 2.686113 0.000000 6 C 2.455120 2.677381 3.399741 2.686740 2.455489 7 H 3.399758 4.223139 3.671931 3.681331 1.090650 8 H 2.686644 3.681423 3.028542 2.454407 1.091196 9 H 2.677807 3.671722 2.436734 3.027108 1.090691 10 H 2.686239 3.026665 3.681594 2.454651 2.687315 11 H 3.399666 3.671383 4.223195 3.681451 2.678059 12 H 2.678503 2.436467 3.671982 3.029013 3.400075 13 C 2.459030 2.680307 2.679649 3.409131 2.459157 14 H 3.397827 3.670446 3.670156 4.227216 2.673849 15 H 2.673274 3.018247 2.429864 3.670001 2.673266 16 H 2.673361 2.430671 3.017043 3.670556 3.397929 17 N 1.500676 2.123341 2.123481 2.125359 1.500721 6 7 8 9 10 6 C 0.000000 7 H 2.678739 0.000000 8 H 2.686875 1.785289 0.000000 9 H 3.399988 1.786466 1.785144 0.000000 10 H 1.091236 3.029279 2.455612 3.682120 0.000000 11 H 1.090644 2.437115 3.027702 3.671963 1.785229 12 H 1.090678 3.672263 3.682127 4.223445 1.785233 13 C 2.459395 2.680226 3.409303 2.680179 3.409516 14 H 2.673882 2.431005 3.670810 3.018331 3.671096 15 H 3.397995 3.017592 3.670235 2.430293 4.227336 16 H 2.673900 3.670686 4.227371 3.670383 3.670664 17 N 1.500828 2.123606 2.125526 2.123465 2.125640 11 12 13 14 15 11 H 0.000000 12 H 1.786428 0.000000 13 C 2.680844 2.680193 0.000000 14 H 2.431479 3.017673 1.089567 0.000000 15 H 3.670972 3.670521 1.089582 1.791268 0.000000 16 H 3.018894 2.430767 1.089592 1.791104 1.791131 17 N 2.123557 2.123747 1.516775 2.128180 2.127944 16 17 16 H 0.000000 17 N 2.128157 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019669 -1.272042 -0.800414 2 1 0 0.835660 -1.901402 -0.443207 3 1 0 -0.932862 -1.786825 -0.669116 4 1 0 0.169733 -1.034887 -1.854912 5 6 0 -1.121299 0.878237 -0.480723 6 6 0 1.309132 0.719467 -0.168915 7 1 0 -1.127820 1.796789 0.107271 8 1 0 -0.970381 1.115002 -1.535177 9 1 0 -2.065434 0.347375 -0.352661 10 1 0 1.460150 0.955475 -1.223567 11 1 0 1.284557 1.639696 0.415960 12 1 0 2.114822 0.074932 0.184661 13 6 0 -0.208697 -0.327594 1.458500 14 1 0 -0.219823 0.605050 2.021712 15 1 0 -1.160691 -0.847717 1.560326 16 1 0 0.612086 -0.963853 1.788200 17 7 0 0.001024 0.001709 -0.007168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6441030 4.6415198 4.6406341 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.5578571474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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. Petite list 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=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181106501 A.U. after 13 cycles Convg = 0.5428D-08 -V/T = 2.0101 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 -0.004701785 -0.000443966 0.000783855 2 1 0.000066352 -0.000253868 -0.000090909 3 1 0.000123649 0.000217966 0.000175355 4 1 0.000428676 0.000209988 -0.000291046 5 6 0.001226986 -0.004591750 0.000677074 6 6 0.001263597 0.001651547 0.004260878 7 1 -0.000272889 0.000022807 -0.000104661 8 1 0.000038512 0.000466800 -0.000291135 9 1 0.000164059 0.000151635 0.000189954 10 1 0.000014484 0.000052106 -0.000572845 11 1 -0.000253194 0.000072010 -0.000028053 12 1 0.000129910 -0.000235345 -0.000082800 13 6 -0.001283928 -0.001939982 0.003419387 14 1 0.000151029 0.000510775 -0.000900658 15 1 0.000407495 0.000631009 -0.000771787 16 1 0.000447017 0.000324770 -0.000935010 17 7 0.002050030 0.003153497 -0.005437599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437599 RMS 0.001621779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004102179 RMS 0.000864530 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.22D-03 DEPred=-6.47D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6488D-01 Trust test= 9.62D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04602 Eigenvalues --- 0.04787 0.04791 0.05785 0.05785 0.05787 Eigenvalues --- 0.05791 0.05792 0.05793 0.05921 0.05922 Eigenvalues --- 0.14383 0.14385 0.15740 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16599 0.28023 Eigenvalues --- 0.29699 0.30946 0.30949 0.31904 0.31906 Eigenvalues --- 0.31910 0.31926 0.31926 0.31926 0.31927 Eigenvalues --- 0.31927 0.34759 0.37230 0.37230 0.37738 RFO step: Lambda=-2.41240523D-04 EMin= 2.29999327D-03 Quartic linear search produced a step of -0.00664. Iteration 1 RMS(Cart)= 0.00630587 RMS(Int)= 0.00002888 Iteration 2 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06104 -0.00026 0.00032 -0.00206 -0.00174 2.05930 R2 2.06106 -0.00029 0.00032 -0.00213 -0.00181 2.05926 R3 2.06208 -0.00047 0.00032 -0.00270 -0.00238 2.05970 R4 2.83587 0.00409 0.00017 0.01248 0.01265 2.84851 R5 2.06103 -0.00027 0.00032 -0.00208 -0.00175 2.05928 R6 2.06206 -0.00048 0.00032 -0.00271 -0.00239 2.05967 R7 2.06111 -0.00028 0.00032 -0.00211 -0.00179 2.05932 R8 2.83595 0.00410 0.00017 0.01251 0.01268 2.84863 R9 2.06214 -0.00050 0.00032 -0.00277 -0.00245 2.05969 R10 2.06102 -0.00025 0.00032 -0.00203 -0.00171 2.05931 R11 2.06108 -0.00027 0.00032 -0.00207 -0.00175 2.05933 R12 2.83615 0.00402 0.00017 0.01227 0.01243 2.84859 R13 2.05898 0.00015 -0.00025 0.00134 0.00110 2.06008 R14 2.05901 0.00016 -0.00025 0.00137 0.00112 2.06014 R15 2.05903 0.00013 -0.00025 0.00129 0.00104 2.06007 R16 2.86629 -0.00098 0.00029 -0.00453 -0.00424 2.86205 A1 1.91944 -0.00005 -0.00016 0.00034 0.00018 1.91962 A2 1.91667 0.00016 -0.00016 0.00155 0.00139 1.91806 A3 1.90283 0.00010 0.00016 0.00001 0.00017 1.90299 A4 1.91667 0.00021 -0.00016 0.00190 0.00174 1.91841 A5 1.90301 0.00001 0.00015 -0.00053 -0.00038 1.90263 A6 1.90504 -0.00043 0.00016 -0.00332 -0.00316 1.90188 A7 1.91671 0.00018 -0.00016 0.00168 0.00153 1.91824 A8 1.91925 -0.00004 -0.00016 0.00029 0.00014 1.91938 A9 1.90314 0.00001 0.00015 -0.00063 -0.00047 1.90267 A10 1.91643 0.00017 -0.00016 0.00181 0.00165 1.91808 A11 1.90522 -0.00040 0.00016 -0.00307 -0.00291 1.90231 A12 1.90290 0.00007 0.00016 -0.00015 0.00001 1.90291 A13 1.91657 0.00017 -0.00016 0.00173 0.00157 1.91814 A14 1.91653 0.00019 -0.00016 0.00163 0.00147 1.91800 A15 1.90521 -0.00042 0.00016 -0.00327 -0.00310 1.90210 A16 1.91921 -0.00002 -0.00016 0.00057 0.00041 1.91962 A17 1.90295 0.00009 0.00015 0.00003 0.00019 1.90314 A18 1.90318 -0.00002 0.00015 -0.00075 -0.00060 1.90258 A19 1.92984 -0.00108 -0.00013 -0.00619 -0.00634 1.92350 A20 1.92956 -0.00109 -0.00013 -0.00632 -0.00647 1.92309 A21 1.89133 0.00109 0.00013 0.00625 0.00636 1.89768 A22 1.92959 -0.00110 -0.00013 -0.00629 -0.00644 1.92315 A23 1.89099 0.00116 0.00013 0.00668 0.00678 1.89777 A24 1.89127 0.00116 0.00013 0.00670 0.00680 1.89807 A25 1.91585 -0.00017 0.00010 -0.00414 -0.00407 1.91178 A26 1.91572 -0.00020 0.00010 -0.00451 -0.00444 1.91129 A27 1.90522 0.00021 -0.00010 0.00472 0.00463 1.90985 A28 1.91611 -0.00018 0.00009 -0.00444 -0.00437 1.91174 A29 1.90532 0.00017 -0.00010 0.00429 0.00420 1.90952 A30 1.90549 0.00018 -0.00010 0.00422 0.00413 1.90963 D1 -3.13651 -0.00023 0.00013 -0.00409 -0.00396 -3.14046 D2 1.03914 0.00023 -0.00012 0.00686 0.00673 1.04587 D3 -1.04875 0.00000 0.00001 0.00153 0.00154 -1.04721 D4 -1.04071 -0.00022 0.00013 -0.00399 -0.00386 -1.04458 D5 3.13493 0.00023 -0.00012 0.00696 0.00683 -3.14143 D6 1.04704 0.00001 0.00000 0.00163 0.00163 1.04867 D7 1.05303 -0.00022 0.00013 -0.00399 -0.00386 1.04918 D8 -1.05451 0.00023 -0.00012 0.00696 0.00683 -1.04768 D9 3.14079 0.00001 0.00000 0.00163 0.00164 -3.14076 D10 3.13539 0.00023 -0.00012 0.00100 0.00087 3.13626 D11 -1.04049 -0.00024 0.00013 -0.00999 -0.00986 -1.05035 D12 1.04770 -0.00003 0.00000 -0.00489 -0.00489 1.04281 D13 -1.05380 0.00022 -0.00012 0.00083 0.00070 -1.05310 D14 1.05350 -0.00025 0.00012 -0.01016 -0.01003 1.04348 D15 -3.14150 -0.00004 0.00000 -0.00506 -0.00506 3.13663 D16 1.03970 0.00024 -0.00012 0.00111 0.00098 1.04068 D17 -3.13618 -0.00023 0.00013 -0.00988 -0.00975 3.13726 D18 -1.04799 -0.00002 0.00000 -0.00478 -0.00478 -1.05277 D19 1.05302 -0.00025 0.00013 -0.00580 -0.00567 1.04735 D20 -1.05437 0.00021 -0.00012 0.00497 0.00484 -1.04953 D21 3.14074 0.00000 0.00000 -0.00017 -0.00017 3.14057 D22 -3.13647 -0.00024 0.00013 -0.00563 -0.00550 3.14122 D23 1.03933 0.00022 -0.00012 0.00514 0.00501 1.04434 D24 -1.04875 0.00001 0.00000 0.00000 0.00000 -1.04875 D25 -1.04077 -0.00022 0.00013 -0.00537 -0.00524 -1.04602 D26 3.13503 0.00023 -0.00012 0.00540 0.00527 3.14029 D27 1.04695 0.00003 0.00000 0.00026 0.00026 1.04721 D28 3.14134 -0.00001 0.00000 0.00220 0.00220 -3.13965 D29 -1.04760 0.00001 0.00000 0.00258 0.00258 -1.04502 D30 1.04714 0.00001 0.00000 0.00230 0.00230 1.04943 D31 -1.04728 -0.00001 0.00000 0.00220 0.00220 -1.04508 D32 1.04697 0.00001 0.00000 0.00258 0.00259 1.04955 D33 -3.14148 0.00001 0.00000 0.00231 0.00230 -3.13918 D34 1.04695 0.00000 0.00000 0.00234 0.00234 1.04929 D35 3.14120 0.00002 0.00000 0.00272 0.00273 -3.13926 D36 -1.04726 0.00001 0.00000 0.00244 0.00244 -1.04481 Item Value Threshold Converged? Maximum Force 0.004102 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.017408 0.001800 NO RMS Displacement 0.006305 0.001200 NO Predicted change in Energy=-1.208163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789713 -0.003781 0.005848 2 1 0 -2.155101 1.022858 0.011176 3 1 0 -2.154274 -0.524282 -0.879390 4 1 0 -2.124218 -0.521238 0.904918 5 6 0 0.235249 -1.404714 -0.028157 6 6 0 0.233961 0.728711 1.201774 7 1 0 1.324525 -1.384149 -0.051587 8 1 0 -0.107028 -1.913517 0.872905 9 1 0 -0.146448 -1.916958 -0.911025 10 1 0 -0.113552 0.206964 2.093391 11 1 0 1.323388 0.734565 1.176350 12 1 0 -0.144172 1.750752 1.199171 13 6 0 0.193672 0.729133 -1.264425 14 1 0 1.283792 0.731417 -1.271886 15 1 0 -0.187816 0.202823 -2.139610 16 1 0 -0.184510 1.751407 -1.245709 17 7 0 -0.282621 0.010940 -0.018973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089736 0.000000 3 H 1.089712 1.785147 0.000000 4 H 1.089946 1.784365 1.784564 0.000000 5 C 2.462567 3.407113 2.685065 2.686679 0.000000 6 C 2.462120 2.685453 3.406596 2.685424 2.462566 7 H 3.406933 4.231479 3.677862 3.681487 1.089722 8 H 2.688923 3.682320 3.031786 2.451229 1.089930 9 H 2.683510 3.677997 2.443749 3.026097 1.089744 10 H 2.685473 3.028072 3.679224 2.446533 2.687031 11 H 3.406850 3.679759 4.231417 3.679227 2.685405 12 H 2.685183 2.446425 3.679226 3.028053 3.406942 13 C 2.466692 2.688896 2.689266 3.412051 2.466453 14 H 3.408747 3.682006 3.681186 4.233457 2.685025 15 H 2.685470 3.027961 2.446179 3.680091 2.687264 16 H 2.687704 2.448218 3.031982 3.681383 3.408772 17 N 1.507368 2.128630 2.128347 2.127973 1.507431 6 7 8 9 10 6 C 0.000000 7 H 2.687828 0.000000 8 H 2.684362 1.784450 0.000000 9 H 3.407080 1.785016 1.784369 0.000000 10 H 1.089939 3.033255 2.446644 3.679490 0.000000 11 H 1.089740 2.448832 3.024981 3.680778 1.784412 12 H 1.089752 3.680906 3.678953 4.231434 1.784335 13 C 2.466528 2.686218 3.412067 2.691166 3.412034 14 H 2.687219 2.442623 3.678340 3.031452 3.681401 15 H 3.408709 3.027457 3.682482 2.450429 4.233655 16 H 2.685367 3.678970 4.233934 3.683797 3.679664 17 N 1.507407 2.128440 2.128336 2.128636 2.128166 11 12 13 14 15 11 H 0.000000 12 H 1.785187 0.000000 13 C 2.689548 2.688335 0.000000 14 H 2.448558 3.030552 1.090148 0.000000 15 H 3.682673 3.680414 1.090177 1.788292 0.000000 16 H 3.028876 2.445212 1.090144 1.788008 1.788067 17 N 2.128778 2.128377 1.514532 2.131321 2.131410 16 17 16 H 0.000000 17 N 2.131603 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572224 -0.622077 -1.248924 2 1 0 0.270864 -1.668336 -1.294167 3 1 0 0.191017 -0.086755 -2.118167 4 1 0 1.659302 -0.550265 -1.215967 5 6 0 0.410942 1.449223 0.073175 6 6 0 0.522664 -0.732257 1.210231 7 1 0 -0.010002 1.891796 0.975633 8 1 0 1.498788 1.509743 0.102792 9 1 0 0.034362 1.969593 -0.807135 10 1 0 1.610078 -0.660163 1.227601 11 1 0 0.106281 -0.276303 2.108153 12 1 0 0.221278 -1.777730 1.149308 13 6 0 -1.509164 -0.095114 -0.034550 14 1 0 -1.909373 0.359466 0.871880 15 1 0 -1.873451 0.435533 -0.914433 16 1 0 -1.792944 -1.146465 -0.084985 17 7 0 0.001972 0.000176 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6232561 4.6159986 4.6149590 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1110386905 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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=43614093. SCF Done: E(RB3LYP) = -214.181245694 A.U. after 12 cycles Convg = 0.2830D-08 -V/T = 2.0102 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 -0.001075213 -0.000132751 0.000239916 2 1 0.000134195 0.000362031 -0.000054734 3 1 0.000092266 -0.000157197 -0.000384573 4 1 0.000141336 -0.000176129 0.000230528 5 6 0.000172169 -0.001018849 0.000205706 6 6 0.000247163 0.000333525 0.000984346 7 1 0.000317767 0.000226620 -0.000026705 8 1 -0.000205406 0.000092170 0.000271540 9 1 -0.000146383 0.000084637 -0.000377673 10 1 -0.000172095 -0.000295463 0.000089365 11 1 0.000316214 -0.000043606 -0.000279256 12 1 -0.000160389 0.000307252 -0.000232402 13 6 -0.000731232 -0.001121142 0.001855347 14 1 -0.000088803 0.000099725 -0.000156127 15 1 0.000124978 0.000111805 -0.000010848 16 1 0.000087672 -0.000028968 -0.000116287 17 7 0.000945761 0.001356340 -0.002238143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238143 RMS 0.000592723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001928867 RMS 0.000296630 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.39D-04 DEPred=-1.21D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2449D-01 Trust test= 1.15D+00 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04583 Eigenvalues --- 0.04745 0.04752 0.05796 0.05797 0.05801 Eigenvalues --- 0.05803 0.05806 0.05812 0.05850 0.05852 Eigenvalues --- 0.13111 0.14382 0.14400 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.17140 0.23723 Eigenvalues --- 0.30945 0.30948 0.31903 0.31906 0.31908 Eigenvalues --- 0.31925 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.33116 0.36280 0.37230 0.37239 0.37503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.65330612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19346 -0.19346 Iteration 1 RMS(Cart)= 0.00471519 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05930 0.00030 -0.00034 0.00091 0.00057 2.05988 R2 2.05926 0.00036 -0.00035 0.00113 0.00078 2.06004 R3 2.05970 0.00023 -0.00046 0.00070 0.00024 2.05994 R4 2.84851 0.00071 0.00245 0.00198 0.00442 2.85294 R5 2.05928 0.00032 -0.00034 0.00100 0.00066 2.05994 R6 2.05967 0.00024 -0.00046 0.00075 0.00029 2.05996 R7 2.05932 0.00032 -0.00035 0.00100 0.00065 2.05997 R8 2.84863 0.00062 0.00245 0.00165 0.00411 2.85274 R9 2.05969 0.00027 -0.00047 0.00085 0.00038 2.06006 R10 2.05931 0.00032 -0.00033 0.00101 0.00068 2.05999 R11 2.05933 0.00034 -0.00034 0.00108 0.00074 2.06007 R12 2.84859 0.00068 0.00240 0.00187 0.00428 2.85286 R13 2.06008 -0.00009 0.00021 -0.00012 0.00009 2.06017 R14 2.06014 -0.00009 0.00022 -0.00013 0.00009 2.06023 R15 2.06007 -0.00006 0.00020 -0.00002 0.00018 2.06025 R16 2.86205 -0.00193 -0.00082 -0.00812 -0.00894 2.85311 A1 1.91962 0.00021 0.00004 0.00131 0.00134 1.92096 A2 1.91806 0.00027 0.00027 0.00235 0.00262 1.92068 A3 1.90299 -0.00028 0.00003 -0.00229 -0.00226 1.90073 A4 1.91841 0.00024 0.00034 0.00195 0.00229 1.92070 A5 1.90263 -0.00024 -0.00007 -0.00205 -0.00213 1.90050 A6 1.90188 -0.00021 -0.00061 -0.00137 -0.00198 1.89989 A7 1.91824 0.00025 0.00030 0.00211 0.00240 1.92063 A8 1.91938 0.00021 0.00003 0.00125 0.00127 1.92065 A9 1.90267 -0.00023 -0.00009 -0.00194 -0.00203 1.90064 A10 1.91808 0.00028 0.00032 0.00242 0.00273 1.92081 A11 1.90231 -0.00026 -0.00056 -0.00170 -0.00227 1.90005 A12 1.90291 -0.00027 0.00000 -0.00223 -0.00223 1.90068 A13 1.91814 0.00027 0.00030 0.00225 0.00255 1.92070 A14 1.91800 0.00026 0.00028 0.00250 0.00279 1.92079 A15 1.90210 -0.00021 -0.00060 -0.00123 -0.00183 1.90027 A16 1.91962 0.00020 0.00008 0.00092 0.00099 1.92062 A17 1.90314 -0.00030 0.00004 -0.00266 -0.00263 1.90051 A18 1.90258 -0.00023 -0.00012 -0.00188 -0.00200 1.90059 A19 1.92350 -0.00017 -0.00123 -0.00092 -0.00215 1.92136 A20 1.92309 -0.00017 -0.00125 -0.00085 -0.00211 1.92098 A21 1.89768 0.00022 0.00123 0.00117 0.00239 1.90007 A22 1.92315 -0.00013 -0.00125 -0.00049 -0.00174 1.92141 A23 1.89777 0.00014 0.00131 0.00059 0.00189 1.89967 A24 1.89807 0.00013 0.00132 0.00056 0.00187 1.89994 A25 1.91178 -0.00006 -0.00079 -0.00081 -0.00160 1.91017 A26 1.91129 0.00005 -0.00086 0.00050 -0.00036 1.91092 A27 1.90985 0.00000 0.00090 -0.00005 0.00084 1.91070 A28 1.91174 -0.00001 -0.00085 -0.00008 -0.00093 1.91081 A29 1.90952 0.00005 0.00081 0.00028 0.00110 1.91061 A30 1.90963 -0.00002 0.00080 0.00016 0.00096 1.91058 D1 -3.14046 0.00000 -0.00077 -0.00463 -0.00539 3.13733 D2 1.04587 0.00003 0.00130 -0.00434 -0.00304 1.04283 D3 -1.04721 0.00002 0.00030 -0.00481 -0.00451 -1.05172 D4 -1.04458 -0.00005 -0.00075 -0.00563 -0.00638 -1.05096 D5 -3.14143 -0.00002 0.00132 -0.00535 -0.00403 3.13772 D6 1.04867 -0.00003 0.00032 -0.00582 -0.00550 1.04317 D7 1.04918 -0.00003 -0.00075 -0.00531 -0.00605 1.04313 D8 -1.04768 0.00000 0.00132 -0.00502 -0.00370 -1.05138 D9 -3.14076 -0.00001 0.00032 -0.00549 -0.00517 3.13726 D10 3.13626 -0.00001 0.00017 0.01030 0.01046 -3.13646 D11 -1.05035 0.00000 -0.00191 0.01037 0.00846 -1.04189 D12 1.04281 0.00000 -0.00095 0.01068 0.00974 1.05254 D13 -1.05310 0.00001 0.00014 0.01068 0.01082 -1.04228 D14 1.04348 0.00002 -0.00194 0.01076 0.00882 1.05230 D15 3.13663 0.00002 -0.00098 0.01107 0.01009 -3.13646 D16 1.04068 0.00004 0.00019 0.01127 0.01146 1.05214 D17 3.13726 0.00005 -0.00189 0.01135 0.00946 -3.13647 D18 -1.05277 0.00005 -0.00092 0.01166 0.01074 -1.04204 D19 1.04735 0.00000 -0.00110 0.00460 0.00351 1.05085 D20 -1.04953 0.00005 0.00094 0.00533 0.00626 -1.04326 D21 3.14057 0.00001 -0.00003 0.00494 0.00491 -3.13771 D22 3.14122 0.00002 -0.00106 0.00501 0.00395 -3.13802 D23 1.04434 0.00007 0.00097 0.00574 0.00671 1.05105 D24 -1.04875 0.00003 0.00000 0.00535 0.00535 -1.04340 D25 -1.04602 -0.00006 -0.00101 0.00341 0.00240 -1.04362 D26 3.14029 0.00000 0.00102 0.00414 0.00516 -3.13773 D27 1.04721 -0.00004 0.00005 0.00375 0.00380 1.05100 D28 -3.13965 0.00002 0.00042 -0.00366 -0.00323 3.14030 D29 -1.04502 -0.00002 0.00050 -0.00451 -0.00401 -1.04902 D30 1.04943 -0.00002 0.00044 -0.00434 -0.00389 1.04554 D31 -1.04508 0.00002 0.00043 -0.00373 -0.00330 -1.04838 D32 1.04955 -0.00003 0.00050 -0.00458 -0.00408 1.04547 D33 -3.13918 -0.00002 0.00045 -0.00441 -0.00396 3.14004 D34 1.04929 0.00003 0.00045 -0.00364 -0.00319 1.04610 D35 -3.13926 -0.00002 0.00053 -0.00449 -0.00397 3.13996 D36 -1.04481 -0.00002 0.00047 -0.00432 -0.00385 -1.04866 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.019493 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-2.135276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791380 -0.003243 0.006366 2 1 0 -2.154825 1.024377 0.015897 3 1 0 -2.154873 -0.520245 -0.881867 4 1 0 -2.122602 -0.525083 0.904271 5 6 0 0.234873 -1.406336 -0.027680 6 6 0 0.236111 0.730330 1.202259 7 1 0 1.324647 -1.384923 -0.041668 8 1 0 -0.117343 -1.914485 0.870101 9 1 0 -0.140297 -1.914281 -0.916238 10 1 0 -0.108361 0.204345 2.092809 11 1 0 1.325738 0.738847 1.171326 12 1 0 -0.145717 1.751416 1.200072 13 6 0 0.192287 0.726903 -1.262693 14 1 0 1.282432 0.733297 -1.271265 15 1 0 -0.185931 0.199303 -2.138580 16 1 0 -0.187640 1.748696 -1.248021 17 7 0 -0.281984 0.012011 -0.020319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090039 0.000000 3 H 1.090126 1.786571 0.000000 4 H 1.090072 1.786357 1.786436 0.000000 5 C 2.464859 3.408947 2.688062 2.683809 0.000000 6 C 2.465565 2.685236 3.409446 2.688566 2.465378 7 H 3.408954 4.232583 3.682480 3.676636 1.090074 8 H 2.683520 3.676670 3.027346 2.439809 1.090083 9 H 2.688743 3.682785 2.450109 3.028805 1.090090 10 H 2.688660 3.028866 3.682654 2.449869 2.684879 11 H 3.409437 3.678432 4.232678 3.682376 2.688756 12 H 2.685511 2.442820 3.678535 3.029525 3.409343 13 C 2.465474 2.689279 2.685064 3.409093 2.465316 14 H 3.409274 3.681881 3.679411 4.232107 2.687362 15 H 2.686872 3.032995 2.444138 3.678909 2.685340 16 H 2.686031 2.447845 3.025255 3.680558 3.409102 17 N 1.509709 2.129255 2.129148 2.128665 1.509604 6 7 8 9 10 6 C 0.000000 7 H 2.684503 0.000000 8 H 2.688922 1.786363 0.000000 9 H 3.409351 1.786379 1.786486 0.000000 10 H 1.090138 3.022462 2.446332 3.680212 0.000000 11 H 1.090099 2.445762 3.035357 3.680525 1.786467 12 H 1.090144 3.679743 3.680831 4.232745 1.786562 13 C 2.465344 2.689414 3.409049 2.684492 3.409230 14 H 2.685724 2.449602 3.681789 3.026528 3.678463 15 H 3.409004 3.031280 3.677630 2.442015 4.232103 16 H 2.687100 3.682644 4.232053 3.678277 3.681365 17 N 1.509669 2.129118 2.128695 2.129166 2.128955 11 12 13 14 15 11 H 0.000000 12 H 1.786422 0.000000 13 C 2.685015 2.688695 0.000000 14 H 2.442981 3.030458 1.090197 0.000000 15 H 3.678550 3.682019 1.090224 1.787030 0.000000 16 H 3.027102 2.448453 1.090239 1.786809 1.787097 17 N 2.129103 2.129190 1.509800 2.128970 2.128692 16 17 16 H 0.000000 17 N 2.128902 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954370 -0.340329 -1.119122 2 1 0 0.434390 -0.234405 -2.071271 3 1 0 1.803364 0.342275 -1.078707 4 1 0 1.294752 -1.368008 -0.991552 5 6 0 0.706375 -0.148637 1.325726 6 6 0 -1.184772 -0.934650 -0.046804 7 1 0 0.008226 0.093919 2.126984 8 1 0 1.050073 -1.178000 1.428510 9 1 0 1.556237 0.533544 1.351392 10 1 0 -0.831008 -1.958768 0.073344 11 1 0 -1.868797 -0.678230 0.762315 12 1 0 -1.685200 -0.822475 -1.008783 13 6 0 -0.475975 1.423897 -0.159861 14 1 0 -1.164941 1.658547 0.651800 15 1 0 0.386594 2.089636 -0.123040 16 1 0 -0.982756 1.520397 -1.120320 17 7 0 -0.000131 -0.000016 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6170996 4.6161334 4.6155169 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0682808094 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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=43614093. SCF Done: E(RB3LYP) = -214.181274647 A.U. after 11 cycles Convg = 0.8507D-08 -V/T = 2.0102 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 0.000214033 -0.000062485 0.000043169 2 1 0.000004892 0.000084478 -0.000046587 3 1 -0.000040392 -0.000035965 -0.000018875 4 1 -0.000070327 -0.000005239 0.000055585 5 6 -0.000048343 0.000182217 0.000081255 6 6 -0.000129968 -0.000114348 -0.000011643 7 1 0.000058632 0.000037839 -0.000048475 8 1 0.000014995 -0.000072769 0.000033673 9 1 -0.000038193 -0.000058011 -0.000038340 10 1 -0.000034990 -0.000005593 0.000000448 11 1 0.000030270 -0.000034613 -0.000038811 12 1 0.000003491 0.000000226 -0.000053578 13 6 -0.000187676 -0.000142217 0.000241156 14 1 -0.000005711 0.000019753 -0.000037545 15 1 0.000081943 0.000129853 -0.000033345 16 1 0.000049829 -0.000028516 -0.000035282 17 7 0.000097514 0.000105390 -0.000092804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241156 RMS 0.000082405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000202343 RMS 0.000053932 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.90D-05 DEPred=-2.14D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2457D-01 Trust test= 1.36D+00 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00266 0.04461 Eigenvalues --- 0.04732 0.04763 0.05785 0.05821 0.05823 Eigenvalues --- 0.05825 0.05825 0.05827 0.05830 0.05836 Eigenvalues --- 0.11884 0.14385 0.14402 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16228 0.17409 0.24092 Eigenvalues --- 0.30945 0.30985 0.31905 0.31907 0.31910 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31946 Eigenvalues --- 0.32969 0.36447 0.37235 0.37237 0.37494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.03006282D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90269 0.14356 -0.04625 Iteration 1 RMS(Cart)= 0.00419376 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05988 0.00008 -0.00014 0.00039 0.00025 2.06013 R2 2.06004 0.00004 -0.00016 0.00033 0.00017 2.06021 R3 2.05994 0.00007 -0.00013 0.00033 0.00020 2.06014 R4 2.85294 -0.00011 0.00015 -0.00003 0.00013 2.85306 R5 2.05994 0.00006 -0.00015 0.00035 0.00021 2.06015 R6 2.05996 0.00006 -0.00014 0.00031 0.00017 2.06013 R7 2.05997 0.00007 -0.00015 0.00038 0.00023 2.06020 R8 2.85274 -0.00009 0.00019 -0.00003 0.00015 2.85289 R9 2.06006 0.00001 -0.00015 0.00019 0.00004 2.06010 R10 2.05999 0.00003 -0.00015 0.00028 0.00014 2.06012 R11 2.06007 0.00000 -0.00015 0.00021 0.00005 2.06013 R12 2.85286 -0.00020 0.00016 -0.00032 -0.00016 2.85270 R13 2.06017 -0.00001 0.00004 -0.00004 0.00000 2.06018 R14 2.06023 -0.00006 0.00004 -0.00017 -0.00013 2.06010 R15 2.06025 -0.00005 0.00003 -0.00012 -0.00009 2.06017 R16 2.85311 -0.00014 0.00067 -0.00190 -0.00123 2.85188 A1 1.92096 0.00000 -0.00012 0.00006 -0.00006 1.92090 A2 1.92068 0.00000 -0.00019 0.00042 0.00023 1.92092 A3 1.90073 -0.00007 0.00023 -0.00091 -0.00068 1.90006 A4 1.92070 -0.00004 -0.00014 0.00028 0.00013 1.92083 A5 1.90050 0.00004 0.00019 -0.00017 0.00002 1.90052 A6 1.89989 0.00008 0.00005 0.00029 0.00034 1.90023 A7 1.92063 0.00000 -0.00016 0.00046 0.00029 1.92093 A8 1.92065 0.00000 -0.00012 0.00010 -0.00001 1.92064 A9 1.90064 -0.00007 0.00018 -0.00079 -0.00061 1.90002 A10 1.92081 -0.00005 -0.00019 0.00026 0.00007 1.92088 A11 1.90005 0.00009 0.00009 0.00027 0.00036 1.90041 A12 1.90068 0.00002 0.00022 -0.00032 -0.00010 1.90059 A13 1.92070 0.00004 -0.00018 0.00070 0.00053 1.92122 A14 1.92079 0.00003 -0.00020 0.00071 0.00051 1.92129 A15 1.90027 0.00000 0.00003 -0.00012 -0.00008 1.90019 A16 1.92062 0.00004 -0.00008 0.00027 0.00019 1.92081 A17 1.90051 -0.00007 0.00026 -0.00090 -0.00063 1.89988 A18 1.90059 -0.00006 0.00017 -0.00070 -0.00053 1.90005 A19 1.92136 -0.00009 -0.00008 -0.00058 -0.00066 1.92069 A20 1.92098 -0.00005 -0.00009 -0.00057 -0.00066 1.92032 A21 1.90007 0.00002 0.00006 0.00023 0.00028 1.90036 A22 1.92141 -0.00010 -0.00013 -0.00046 -0.00059 1.92081 A23 1.89967 0.00019 0.00013 0.00121 0.00134 1.90100 A24 1.89994 0.00003 0.00013 0.00021 0.00034 1.90028 A25 1.91017 0.00004 -0.00003 0.00031 0.00027 1.91045 A26 1.91092 -0.00003 -0.00017 -0.00025 -0.00043 1.91050 A27 1.91070 0.00000 0.00013 0.00008 0.00021 1.91091 A28 1.91081 -0.00002 -0.00011 -0.00024 -0.00035 1.91046 A29 1.91061 0.00001 0.00009 0.00029 0.00038 1.91099 A30 1.91058 0.00000 0.00010 -0.00018 -0.00008 1.91050 D1 3.13733 0.00001 0.00034 0.00723 0.00758 -3.13828 D2 1.04283 0.00003 0.00061 0.00749 0.00810 1.05093 D3 -1.05172 0.00004 0.00051 0.00782 0.00833 -1.04339 D4 -1.05096 -0.00001 0.00044 0.00668 0.00712 -1.04384 D5 3.13772 0.00001 0.00071 0.00694 0.00764 -3.13782 D6 1.04317 0.00002 0.00061 0.00727 0.00788 1.05105 D7 1.04313 0.00001 0.00041 0.00709 0.00750 1.05062 D8 -1.05138 0.00003 0.00068 0.00735 0.00802 -1.04336 D9 3.13726 0.00004 0.00058 0.00768 0.00825 -3.13768 D10 -3.13646 -0.00002 -0.00098 -0.00547 -0.00645 3.14027 D11 -1.04189 -0.00004 -0.00128 -0.00574 -0.00702 -1.04891 D12 1.05254 -0.00004 -0.00117 -0.00593 -0.00711 1.04544 D13 -1.04228 0.00000 -0.00102 -0.00522 -0.00624 -1.04853 D14 1.05230 -0.00003 -0.00132 -0.00549 -0.00682 1.04548 D15 -3.13646 -0.00003 -0.00122 -0.00569 -0.00690 3.13982 D16 1.05214 0.00001 -0.00107 -0.00494 -0.00601 1.04613 D17 -3.13647 -0.00001 -0.00137 -0.00521 -0.00658 3.14014 D18 -1.04204 -0.00002 -0.00127 -0.00540 -0.00667 -1.04871 D19 1.05085 0.00000 -0.00060 -0.00478 -0.00538 1.04547 D20 -1.04326 -0.00002 -0.00039 -0.00486 -0.00524 -1.04851 D21 -3.13771 -0.00002 -0.00049 -0.00495 -0.00544 3.14004 D22 -3.13802 0.00001 -0.00064 -0.00453 -0.00517 3.14000 D23 1.05105 -0.00001 -0.00042 -0.00461 -0.00503 1.04602 D24 -1.04340 -0.00001 -0.00052 -0.00470 -0.00522 -1.04862 D25 -1.04362 -0.00002 -0.00048 -0.00516 -0.00563 -1.04925 D26 -3.13773 -0.00003 -0.00026 -0.00523 -0.00549 3.13996 D27 1.05100 -0.00003 -0.00036 -0.00533 -0.00568 1.04532 D28 3.14030 -0.00003 0.00042 0.00066 0.00108 3.14138 D29 -1.04902 0.00001 0.00051 0.00126 0.00177 -1.04725 D30 1.04554 0.00000 0.00048 0.00103 0.00152 1.04706 D31 -1.04838 -0.00002 0.00042 0.00081 0.00123 -1.04715 D32 1.04547 0.00003 0.00052 0.00141 0.00193 1.04740 D33 3.14004 0.00001 0.00049 0.00118 0.00167 -3.14147 D34 1.04610 -0.00001 0.00042 0.00109 0.00150 1.04760 D35 3.13996 0.00004 0.00051 0.00169 0.00220 -3.14103 D36 -1.04866 0.00002 0.00049 0.00146 0.00195 -1.04672 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014602 0.001800 NO RMS Displacement 0.004194 0.001200 NO Predicted change in Energy=-2.484276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791499 -0.003839 0.006082 2 1 0 -2.154715 1.024045 0.008170 3 1 0 -2.154745 -0.526998 -0.878752 4 1 0 -2.122990 -0.519408 0.907630 5 6 0 0.235624 -1.406290 -0.028450 6 6 0 0.235201 0.729256 1.202813 7 1 0 1.325376 -1.383603 -0.049052 8 1 0 -0.110890 -1.913435 0.872222 9 1 0 -0.144330 -1.915905 -0.914166 10 1 0 -0.113985 0.205378 2.092796 11 1 0 1.324993 0.733362 1.174381 12 1 0 -0.142736 1.751809 1.197921 13 6 0 0.192169 0.727919 -1.261483 14 1 0 1.282314 0.733689 -1.270646 15 1 0 -0.186152 0.202982 -2.138841 16 1 0 -0.186462 1.750121 -1.245297 17 7 0 -0.282040 0.011846 -0.020557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090172 0.000000 3 H 1.090218 1.786719 0.000000 4 H 1.090178 1.786696 1.786681 0.000000 5 C 2.465217 3.409046 2.685151 2.688097 0.000000 6 C 2.465179 2.688079 3.409242 2.684652 2.465070 7 H 3.409062 4.232149 3.678779 3.681481 1.090183 8 H 2.687230 3.681385 3.027451 2.448083 1.090174 9 H 2.686266 3.679085 2.443786 3.030552 1.090213 10 H 2.685554 3.029927 3.678474 2.442546 2.686892 11 H 3.408946 3.681429 4.232309 3.678203 2.685450 12 H 2.687229 2.448103 3.681537 3.027227 3.408920 13 C 2.465184 2.684693 2.688737 3.408935 2.465179 14 H 3.409150 3.678701 3.681886 4.232166 2.686656 15 H 2.687120 3.026391 2.448684 3.681600 2.687267 16 H 2.686721 2.443846 3.032122 3.679130 3.409077 17 N 1.509776 2.128916 2.129290 2.129051 1.509685 6 7 8 9 10 6 C 0.000000 7 H 2.686973 0.000000 8 H 2.685682 1.786709 0.000000 9 H 3.409182 1.786561 1.786703 0.000000 10 H 1.090160 3.030534 2.445236 3.680025 0.000000 11 H 1.090171 2.445063 3.026317 3.679613 1.786873 12 H 1.090172 3.679825 3.679825 4.232381 1.786919 13 C 2.464672 2.685642 3.409002 2.687689 3.408514 14 H 2.685975 2.444805 3.679697 3.030304 3.679878 15 H 3.408982 3.028067 3.681221 2.447706 4.232253 16 H 2.685741 3.679251 4.232168 3.681192 3.678906 17 N 1.509586 2.128821 2.129097 2.129255 2.128839 11 12 13 14 15 11 H 0.000000 12 H 1.786622 0.000000 13 C 2.686401 2.684991 0.000000 14 H 2.445399 3.026741 1.090198 0.000000 15 H 3.679987 3.678958 1.090158 1.786562 0.000000 16 H 3.028719 2.443610 1.090193 1.786359 1.786634 17 N 2.128619 2.128748 1.509150 2.128611 2.129051 16 17 16 H 0.000000 17 N 2.128550 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940771 1.177355 0.089773 2 1 0 0.377471 2.093229 -0.090071 3 1 0 1.383745 1.200258 1.085677 4 1 0 1.720459 1.063839 -0.663678 5 6 0 0.765912 -1.276295 0.252008 6 6 0 -0.617238 -0.047103 -1.376657 7 1 0 0.077676 -2.119223 0.186428 8 1 0 1.548173 -1.372759 -0.501147 9 1 0 1.208574 -1.231876 1.247318 10 1 0 0.177286 -0.151024 -2.115833 11 1 0 -1.292878 -0.900942 -1.430886 12 1 0 -1.168870 0.877550 -1.547522 13 6 0 -1.089189 0.146073 1.034681 14 1 0 -1.762412 -0.708276 0.961267 15 1 0 -0.634118 0.179272 2.024758 16 1 0 -1.635856 1.069688 0.843343 17 7 0 -0.000113 0.000011 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175353 4.6171693 4.6162040 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0805167505 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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=43614093. SCF Done: E(RB3LYP) = -214.181264557 A.U. after 12 cycles Convg = 0.1366D-08 -V/T = 2.0102 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 0.000150392 0.000025969 -0.000003255 2 1 -0.000024639 -0.000009070 -0.000006598 3 1 0.000014288 0.000045360 0.000018758 4 1 0.000043967 0.000000752 -0.000030569 5 6 -0.000006102 0.000158211 -0.000014075 6 6 -0.000004960 -0.000039774 -0.000139970 7 1 -0.000004144 -0.000033239 0.000019142 8 1 -0.000021741 -0.000034702 -0.000022090 9 1 0.000003384 -0.000003643 0.000027715 10 1 0.000014523 0.000047240 0.000015137 11 1 -0.000007058 0.000019495 0.000073038 12 1 -0.000001928 -0.000017437 0.000047231 13 6 0.000053572 0.000048658 0.000019680 14 1 0.000025086 0.000015206 -0.000059619 15 1 -0.000022223 -0.000037743 0.000005239 16 1 0.000007103 -0.000013044 -0.000029214 17 7 -0.000219521 -0.000172240 0.000079450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219521 RMS 0.000060816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000185005 RMS 0.000037901 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.01D-05 DEPred=-2.48D-06 R=-4.06D+00 Trust test=-4.06D+00 RLast= 3.53D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00231 0.00346 0.04426 Eigenvalues --- 0.04730 0.04798 0.05780 0.05820 0.05823 Eigenvalues --- 0.05825 0.05826 0.05828 0.05836 0.06037 Eigenvalues --- 0.11902 0.14385 0.14427 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.17042 0.17973 0.24325 Eigenvalues --- 0.30928 0.31416 0.31876 0.31907 0.31913 Eigenvalues --- 0.31916 0.31926 0.31926 0.31927 0.32044 Eigenvalues --- 0.33589 0.35569 0.37227 0.37266 0.37597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.69449259D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71884 0.24733 0.03071 0.00312 Iteration 1 RMS(Cart)= 0.00114812 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06013 0.00000 -0.00008 0.00010 0.00001 2.06014 R2 2.06021 -0.00004 -0.00007 -0.00002 -0.00009 2.06013 R3 2.06014 -0.00004 -0.00006 0.00000 -0.00005 2.06009 R4 2.85306 -0.00019 -0.00022 -0.00036 -0.00058 2.85248 R5 2.06015 0.00000 -0.00007 0.00008 0.00001 2.06015 R6 2.06013 0.00000 -0.00005 0.00008 0.00003 2.06016 R7 2.06020 -0.00002 -0.00008 0.00005 -0.00003 2.06017 R8 2.85289 -0.00009 -0.00022 -0.00013 -0.00035 2.85254 R9 2.06010 -0.00001 -0.00002 0.00000 -0.00002 2.06009 R10 2.06012 -0.00001 -0.00006 0.00005 -0.00001 2.06012 R11 2.06013 -0.00002 -0.00003 0.00000 -0.00004 2.06009 R12 2.85270 0.00000 -0.00014 -0.00003 -0.00017 2.85254 R13 2.06018 0.00002 -0.00001 0.00003 0.00003 2.06020 R14 2.06010 0.00002 0.00003 -0.00001 0.00002 2.06012 R15 2.06017 -0.00001 0.00002 -0.00006 -0.00005 2.06012 R16 2.85188 0.00008 0.00066 -0.00027 0.00039 2.85227 A1 1.92090 -0.00002 -0.00003 -0.00011 -0.00014 1.92076 A2 1.92092 0.00001 -0.00016 0.00017 0.00001 1.92093 A3 1.90006 0.00005 0.00027 0.00002 0.00029 1.90034 A4 1.92083 0.00002 -0.00012 0.00010 -0.00002 1.92081 A5 1.90052 0.00000 0.00007 -0.00002 0.00004 1.90056 A6 1.90023 -0.00006 -0.00002 -0.00016 -0.00018 1.90005 A7 1.92093 -0.00002 -0.00017 0.00008 -0.00009 1.92083 A8 1.92064 -0.00001 -0.00004 -0.00003 -0.00007 1.92057 A9 1.90002 0.00004 0.00024 0.00003 0.00027 1.90030 A10 1.92088 -0.00003 -0.00012 -0.00023 -0.00035 1.92053 A11 1.90041 0.00003 -0.00002 0.00024 0.00022 1.90063 A12 1.90059 0.00000 0.00010 -0.00008 0.00002 1.90061 A13 1.92122 -0.00006 -0.00024 -0.00007 -0.00031 1.92091 A14 1.92129 -0.00006 -0.00024 -0.00021 -0.00045 1.92085 A15 1.90019 0.00004 0.00009 0.00008 0.00017 1.90036 A16 1.92081 -0.00004 -0.00009 0.00000 -0.00009 1.92072 A17 1.89988 0.00010 0.00027 0.00027 0.00054 1.90042 A18 1.90005 0.00003 0.00022 -0.00007 0.00015 1.90021 A19 1.92069 -0.00002 0.00028 -0.00035 -0.00007 1.92062 A20 1.92032 -0.00004 0.00028 -0.00022 0.00005 1.92038 A21 1.90036 0.00010 -0.00018 0.00064 0.00046 1.90082 A22 1.92081 0.00000 0.00025 -0.00034 -0.00009 1.92072 A23 1.90100 -0.00008 -0.00046 0.00001 -0.00045 1.90055 A24 1.90028 0.00003 -0.00018 0.00028 0.00010 1.90039 A25 1.91045 0.00002 -0.00001 0.00010 0.00009 1.91054 A26 1.91050 -0.00002 0.00015 -0.00026 -0.00011 1.91038 A27 1.91091 -0.00001 -0.00010 -0.00004 -0.00014 1.91077 A28 1.91046 0.00001 0.00014 0.00000 0.00014 1.91060 A29 1.91099 -0.00002 -0.00016 0.00002 -0.00014 1.91085 A30 1.91050 0.00003 -0.00002 0.00018 0.00016 1.91066 D1 -3.13828 0.00000 -0.00194 -0.00009 -0.00202 -3.14030 D2 1.05093 0.00000 -0.00220 0.00001 -0.00218 1.04875 D3 -1.04339 -0.00002 -0.00220 -0.00003 -0.00222 -1.04561 D4 -1.04384 0.00000 -0.00177 -0.00022 -0.00199 -1.04583 D5 -3.13782 0.00000 -0.00203 -0.00012 -0.00215 -3.13997 D6 1.05105 -0.00002 -0.00203 -0.00016 -0.00219 1.04886 D7 1.05062 -0.00001 -0.00189 -0.00021 -0.00210 1.04852 D8 -1.04336 -0.00001 -0.00215 -0.00011 -0.00226 -1.04562 D9 -3.13768 -0.00003 -0.00215 -0.00015 -0.00230 -3.13998 D10 3.14027 0.00001 0.00146 0.00059 0.00205 -3.14086 D11 -1.04891 -0.00001 0.00172 0.00033 0.00205 -1.04685 D12 1.04544 0.00002 0.00168 0.00057 0.00226 1.04769 D13 -1.04853 0.00002 0.00139 0.00085 0.00223 -1.04629 D14 1.04548 0.00001 0.00165 0.00059 0.00224 1.04772 D15 3.13982 0.00003 0.00162 0.00082 0.00244 -3.14092 D16 1.04613 0.00000 0.00130 0.00066 0.00196 1.04809 D17 3.14014 -0.00001 0.00156 0.00040 0.00196 -3.14109 D18 -1.04871 0.00001 0.00153 0.00064 0.00217 -1.04654 D19 1.04547 0.00000 0.00141 -0.00162 -0.00020 1.04527 D20 -1.04851 -0.00001 0.00125 -0.00158 -0.00033 -1.04884 D21 3.14004 -0.00001 0.00136 -0.00171 -0.00035 3.13969 D22 3.14000 0.00000 0.00134 -0.00150 -0.00016 3.13983 D23 1.04602 -0.00001 0.00117 -0.00146 -0.00029 1.04573 D24 -1.04862 -0.00001 0.00129 -0.00160 -0.00031 -1.04893 D25 -1.04925 0.00002 0.00152 -0.00137 0.00014 -1.04910 D26 3.13996 0.00001 0.00135 -0.00134 0.00002 3.13998 D27 1.04532 0.00002 0.00147 -0.00147 0.00000 1.04532 D28 3.14138 0.00001 -0.00020 0.00057 0.00037 -3.14143 D29 -1.04725 0.00001 -0.00037 0.00068 0.00031 -1.04694 D30 1.04706 0.00002 -0.00030 0.00081 0.00050 1.04757 D31 -1.04715 0.00000 -0.00024 0.00053 0.00029 -1.04686 D32 1.04740 0.00000 -0.00041 0.00064 0.00023 1.04763 D33 -3.14147 0.00002 -0.00034 0.00076 0.00042 -3.14105 D34 1.04760 -0.00003 -0.00032 0.00030 -0.00002 1.04758 D35 -3.14103 -0.00003 -0.00049 0.00040 -0.00009 -3.14112 D36 -1.04672 -0.00001 -0.00042 0.00053 0.00010 -1.04661 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-4.279990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791144 -0.003753 0.006329 2 1 0 -2.154544 1.024067 0.010456 3 1 0 -2.154581 -0.525155 -0.879408 4 1 0 -2.122388 -0.521117 0.906906 5 6 0 0.235627 -1.406139 -0.028277 6 6 0 0.235223 0.729472 1.202676 7 1 0 1.325425 -1.383735 -0.046872 8 1 0 -0.112578 -1.914112 0.871294 9 1 0 -0.142763 -1.915245 -0.914935 10 1 0 -0.114057 0.206063 2.092887 11 1 0 1.325025 0.733706 1.174841 12 1 0 -0.142732 1.751998 1.197756 13 6 0 0.192009 0.727633 -1.261857 14 1 0 1.282160 0.733317 -1.271889 15 1 0 -0.186974 0.202287 -2.138695 16 1 0 -0.186582 1.749828 -1.245991 17 7 0 -0.281993 0.011814 -0.020451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090179 0.000000 3 H 1.090173 1.786602 0.000000 4 H 1.090150 1.786687 1.786609 0.000000 5 C 2.464890 3.408859 2.685824 2.686645 0.000000 6 C 2.464757 2.686849 3.408860 2.685103 2.464970 7 H 3.408839 4.232136 3.679772 3.679838 1.090187 8 H 2.686116 3.680158 3.027200 2.445616 1.090189 9 H 2.686948 3.680104 2.445614 3.030117 1.090197 10 H 2.685213 3.028075 3.678717 2.443100 2.687157 11 H 3.408779 3.680693 4.232296 3.678454 2.685743 12 H 2.686898 2.446824 3.680702 3.028313 3.408833 13 C 2.464978 2.685697 2.687421 3.408716 2.465076 14 H 3.409151 3.679658 3.680895 4.232222 2.686833 15 H 2.686436 3.027459 2.446723 3.680329 2.686910 16 H 2.686629 2.445049 3.030339 3.679607 3.408990 17 N 1.509469 2.128863 2.129021 2.128628 1.509497 6 7 8 9 10 6 C 0.000000 7 H 2.686178 0.000000 8 H 2.686878 1.786667 0.000000 9 H 3.409058 1.786508 1.786485 0.000000 10 H 1.090151 3.029543 2.446923 3.680729 0.000000 11 H 1.090166 2.444613 3.028164 3.679470 1.786665 12 H 1.090153 3.679321 3.680740 4.232273 1.786616 13 C 2.464912 2.686763 3.409094 2.686490 3.408815 14 H 2.686925 2.446313 3.680680 3.028647 3.680915 15 H 3.408949 3.029611 3.680314 2.446116 4.232212 16 H 2.686079 3.680118 4.232355 3.680255 3.679209 17 N 1.509498 2.128861 2.129108 2.129095 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786549 0.000000 13 C 2.687240 2.685343 0.000000 14 H 2.447105 3.027734 1.090212 0.000000 15 H 3.680770 3.679058 1.090166 1.786534 0.000000 16 H 3.029503 2.444141 1.090168 1.786384 1.786563 17 N 2.128933 2.128769 1.509359 2.129141 2.128912 16 17 16 H 0.000000 17 N 2.128790 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364075 0.802531 1.225440 2 1 0 -0.440417 1.506974 1.437670 3 1 0 0.496581 0.121949 2.066705 4 1 0 1.291487 1.341534 1.030988 5 6 0 1.105164 -0.981972 -0.304926 6 6 0 -0.184465 0.930483 -1.174093 7 1 0 0.832893 -1.555527 -1.191160 8 1 0 2.027814 -0.430097 -0.485648 9 1 0 1.229988 -1.649233 0.548135 10 1 0 0.747540 1.468781 -1.347386 11 1 0 -0.445208 0.341507 -2.053629 12 1 0 -0.985199 1.633679 -0.944369 13 6 0 -1.284669 -0.750924 0.253568 14 1 0 -1.538715 -1.327058 -0.636429 15 1 0 -1.141254 -1.419159 1.102895 16 1 0 -2.075601 -0.033193 0.472101 17 7 0 -0.000077 -0.000123 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176965 4.6173694 4.6169284 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877571267 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) 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=43614093. SCF Done: E(RB3LYP) = -214.181273825 A.U. after 11 cycles Convg = 0.2206D-08 -V/T = 2.0102 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 0.000085230 0.000029036 -0.000036679 2 1 -0.000020337 -0.000022238 0.000029803 3 1 0.000008927 -0.000005722 0.000015770 4 1 -0.000067353 0.000014284 -0.000006140 5 6 0.000050647 0.000072348 -0.000013733 6 6 0.000044243 0.000011642 -0.000074426 7 1 -0.000017638 -0.000037088 -0.000008287 8 1 0.000003844 0.000000477 -0.000026654 9 1 -0.000007251 -0.000014315 0.000008070 10 1 0.000018017 0.000004111 -0.000002141 11 1 -0.000017476 0.000003542 0.000044751 12 1 -0.000006492 -0.000011456 0.000002031 13 6 0.000082976 -0.000008158 -0.000065559 14 1 -0.000032967 -0.000017081 0.000025587 15 1 -0.000015602 0.000035041 -0.000012057 16 1 -0.000031572 -0.000020111 0.000003573 17 7 -0.000077195 -0.000034314 0.000116092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116092 RMS 0.000038242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000094515 RMS 0.000022089 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.27D-06 DEPred=-4.28D-07 R= 2.17D+01 SS= 1.41D+00 RLast= 9.35D-03 DXNew= 4.2426D-01 2.8047D-02 Trust test= 2.17D+01 RLast= 9.35D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00217 0.00230 0.00240 0.00334 0.04214 Eigenvalues --- 0.04768 0.04799 0.05420 0.05807 0.05823 Eigenvalues --- 0.05824 0.05824 0.05825 0.05832 0.05998 Eigenvalues --- 0.11474 0.13721 0.14387 0.14851 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16170 0.16712 0.22004 0.25859 Eigenvalues --- 0.30963 0.31441 0.31880 0.31908 0.31909 Eigenvalues --- 0.31919 0.31926 0.31927 0.31941 0.32880 Eigenvalues --- 0.33730 0.36243 0.37237 0.37301 0.39764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.07384436D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63619 0.20214 0.11285 0.04414 0.00467 Iteration 1 RMS(Cart)= 0.00039693 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06014 -0.00001 -0.00007 0.00004 -0.00002 2.06012 R2 2.06013 -0.00001 -0.00003 -0.00001 -0.00004 2.06009 R3 2.06009 0.00001 -0.00001 0.00003 0.00002 2.06011 R4 2.85248 -0.00001 -0.00008 -0.00014 -0.00022 2.85226 R5 2.06015 -0.00002 -0.00006 0.00003 -0.00003 2.06013 R6 2.06016 -0.00002 -0.00004 0.00001 -0.00003 2.06013 R7 2.06017 0.00000 -0.00005 0.00006 0.00001 2.06018 R8 2.85254 -0.00001 -0.00016 -0.00002 -0.00018 2.85236 R9 2.06009 -0.00001 -0.00001 -0.00001 -0.00001 2.06007 R10 2.06012 -0.00002 -0.00004 0.00001 -0.00004 2.06008 R11 2.06009 -0.00001 -0.00002 0.00001 -0.00002 2.06007 R12 2.85254 -0.00001 -0.00018 0.00005 -0.00013 2.85241 R13 2.06020 -0.00003 -0.00002 -0.00005 -0.00007 2.06014 R14 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R15 2.06012 -0.00001 0.00002 -0.00005 -0.00004 2.06008 R16 2.85227 0.00004 0.00051 -0.00026 0.00025 2.85253 A1 1.92076 0.00000 -0.00001 -0.00003 -0.00003 1.92073 A2 1.92093 -0.00006 -0.00018 -0.00011 -0.00028 1.92064 A3 1.90034 0.00003 0.00011 0.00009 0.00020 1.90055 A4 1.92081 -0.00003 -0.00013 -0.00005 -0.00018 1.92063 A5 1.90056 -0.00003 0.00009 -0.00018 -0.00009 1.90047 A6 1.90005 0.00009 0.00012 0.00027 0.00040 1.90045 A7 1.92083 -0.00002 -0.00014 0.00006 -0.00008 1.92076 A8 1.92057 -0.00002 -0.00004 -0.00005 -0.00009 1.92048 A9 1.90030 0.00005 0.00010 0.00025 0.00035 1.90065 A10 1.92053 -0.00002 -0.00003 -0.00023 -0.00026 1.92027 A11 1.90063 0.00000 -0.00002 0.00008 0.00006 1.90070 A12 1.90061 0.00001 0.00012 -0.00010 0.00002 1.90063 A13 1.92091 -0.00003 -0.00010 -0.00016 -0.00026 1.92065 A14 1.92085 0.00000 -0.00006 -0.00013 -0.00019 1.92066 A15 1.90036 0.00000 0.00005 -0.00001 0.00004 1.90040 A16 1.92072 -0.00001 -0.00005 0.00004 -0.00001 1.92071 A17 1.90042 0.00006 0.00003 0.00040 0.00043 1.90085 A18 1.90021 -0.00002 0.00013 -0.00014 -0.00001 1.90020 A19 1.92062 0.00001 0.00027 -0.00011 0.00016 1.92078 A20 1.92038 0.00004 0.00022 -0.00001 0.00021 1.92058 A21 1.90082 -0.00004 -0.00036 0.00029 -0.00007 1.90075 A22 1.92072 -0.00002 0.00024 -0.00040 -0.00015 1.92057 A23 1.90055 0.00004 -0.00018 0.00023 0.00006 1.90061 A24 1.90039 -0.00003 -0.00022 0.00001 -0.00021 1.90018 A25 1.91054 0.00001 0.00002 0.00014 0.00016 1.91069 A26 1.91038 0.00001 0.00015 0.00000 0.00015 1.91053 A27 1.91077 -0.00001 -0.00005 -0.00015 -0.00020 1.91057 A28 1.91060 0.00001 0.00007 0.00014 0.00021 1.91081 A29 1.91085 -0.00001 -0.00008 -0.00014 -0.00023 1.91063 A30 1.91066 -0.00001 -0.00011 0.00003 -0.00008 1.91058 D1 -3.14030 0.00001 -0.00021 -0.00034 -0.00055 -3.14085 D2 1.04875 -0.00001 -0.00040 -0.00059 -0.00099 1.04776 D3 -1.04561 0.00000 -0.00033 -0.00053 -0.00085 -1.04646 D4 -1.04583 0.00001 -0.00010 -0.00043 -0.00052 -1.04635 D5 -3.13997 -0.00001 -0.00029 -0.00067 -0.00096 -3.14093 D6 1.04886 0.00000 -0.00021 -0.00061 -0.00083 1.04803 D7 1.04852 0.00001 -0.00014 -0.00043 -0.00056 1.04796 D8 -1.04562 -0.00001 -0.00033 -0.00067 -0.00100 -1.04662 D9 -3.13998 0.00000 -0.00025 -0.00061 -0.00086 -3.14084 D10 -3.14086 -0.00002 -0.00022 -0.00044 -0.00065 -3.14152 D11 -1.04685 0.00001 0.00002 -0.00028 -0.00025 -1.04711 D12 1.04769 0.00000 -0.00012 -0.00025 -0.00037 1.04732 D13 -1.04629 -0.00001 -0.00033 -0.00017 -0.00050 -1.04679 D14 1.04772 0.00002 -0.00010 -0.00001 -0.00010 1.04761 D15 -3.14092 0.00001 -0.00024 0.00002 -0.00022 -3.14114 D16 1.04809 -0.00002 -0.00031 -0.00046 -0.00077 1.04732 D17 -3.14109 0.00000 -0.00007 -0.00030 -0.00037 -3.14145 D18 -1.04654 -0.00001 -0.00021 -0.00027 -0.00048 -1.04702 D19 1.04527 0.00001 0.00080 -0.00053 0.00027 1.04554 D20 -1.04884 -0.00001 0.00064 -0.00077 -0.00013 -1.04897 D21 3.13969 0.00000 0.00077 -0.00070 0.00007 3.13976 D22 3.13983 0.00001 0.00073 -0.00049 0.00024 3.14007 D23 1.04573 -0.00002 0.00057 -0.00074 -0.00017 1.04556 D24 -1.04893 0.00000 0.00070 -0.00066 0.00003 -1.04889 D25 -1.04910 0.00002 0.00077 -0.00028 0.00048 -1.04862 D26 3.13998 0.00000 0.00060 -0.00053 0.00007 3.14005 D27 1.04532 0.00001 0.00073 -0.00046 0.00028 1.04560 D28 -3.14143 0.00000 -0.00016 0.00037 0.00021 -3.14123 D29 -1.04694 -0.00001 -0.00022 0.00035 0.00014 -1.04680 D30 1.04757 -0.00001 -0.00025 0.00045 0.00020 1.04777 D31 -1.04686 0.00001 -0.00015 0.00055 0.00039 -1.04647 D32 1.04763 0.00001 -0.00021 0.00053 0.00033 1.04795 D33 -3.14105 0.00001 -0.00024 0.00063 0.00039 -3.14066 D34 1.04758 0.00000 -0.00009 0.00021 0.00012 1.04770 D35 -3.14112 -0.00001 -0.00014 0.00019 0.00005 -3.14107 D36 -1.04661 -0.00001 -0.00018 0.00029 0.00011 -1.04650 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.665930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(6,17) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0515 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0611 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8816 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0543 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8943 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8649 -DE/DX = 0.0001 ! ! A7 A(7,5,8) 110.0557 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.0405 -DE/DX = 0.0 ! ! A9 A(7,5,17) 108.879 -DE/DX = 0.0001 ! ! A10 A(8,5,9) 110.0382 -DE/DX = 0.0 ! ! A11 A(8,5,17) 108.8983 -DE/DX = 0.0 ! ! A12 A(9,5,17) 108.8967 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.06 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0565 -DE/DX = 0.0 ! ! A15 A(10,6,17) 108.8826 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0491 -DE/DX = 0.0 ! ! A17 A(11,6,17) 108.8859 -DE/DX = 0.0001 ! ! A18 A(12,6,17) 108.8738 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0433 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0295 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.909 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0492 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8937 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.884 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4656 -DE/DX = 0.0 ! ! A26 A(1,17,6) 109.4568 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4788 -DE/DX = 0.0 ! ! A28 A(5,17,6) 109.4693 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4838 -DE/DX = 0.0 ! ! A30 A(6,17,13) 109.473 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9258 -DE/DX = 0.0 ! ! D2 D(2,1,17,6) 60.0888 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9092 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9216 -DE/DX = 0.0 ! ! D5 D(3,1,17,6) -179.9071 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.095 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.076 -DE/DX = 0.0 ! ! D8 D(4,1,17,6) -59.9094 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9074 -DE/DX = 0.0 ! ! D10 D(7,5,17,1) -179.9581 -DE/DX = 0.0 ! ! D11 D(7,5,17,6) -59.9803 -DE/DX = 0.0 ! ! D12 D(7,5,17,13) 60.0283 -DE/DX = 0.0 ! ! D13 D(8,5,17,1) -59.9481 -DE/DX = 0.0 ! ! D14 D(8,5,17,6) 60.0297 -DE/DX = 0.0 ! ! D15 D(8,5,17,13) -179.9617 -DE/DX = 0.0 ! ! D16 D(9,5,17,1) 60.0512 -DE/DX = 0.0 ! ! D17 D(9,5,17,6) -179.971 -DE/DX = 0.0 ! ! D18 D(9,5,17,13) -59.9624 -DE/DX = 0.0 ! ! D19 D(10,6,17,1) 59.8893 -DE/DX = 0.0 ! ! D20 D(10,6,17,5) -60.0939 -DE/DX = 0.0 ! ! D21 D(10,6,17,13) 179.8909 -DE/DX = 0.0 ! ! D22 D(11,6,17,1) 179.8992 -DE/DX = 0.0 ! ! D23 D(11,6,17,5) 59.9161 -DE/DX = 0.0 ! ! D24 D(11,6,17,13) -60.0992 -DE/DX = 0.0 ! ! D25 D(12,6,17,1) -60.1093 -DE/DX = 0.0 ! ! D26 D(12,6,17,5) 179.9076 -DE/DX = 0.0 ! ! D27 D(12,6,17,13) 59.8923 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9908 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9853 -DE/DX = 0.0 ! ! D30 D(14,13,17,6) 60.0211 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9807 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0247 -DE/DX = 0.0 ! ! D33 D(15,13,17,6) -179.9689 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0217 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9728 -DE/DX = 0.0 ! ! D36 D(16,13,17,6) -59.9664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791144 -0.003753 0.006329 2 1 0 -2.154544 1.024067 0.010456 3 1 0 -2.154581 -0.525155 -0.879408 4 1 0 -2.122388 -0.521117 0.906906 5 6 0 0.235627 -1.406139 -0.028277 6 6 0 0.235223 0.729472 1.202676 7 1 0 1.325425 -1.383735 -0.046872 8 1 0 -0.112578 -1.914112 0.871294 9 1 0 -0.142763 -1.915245 -0.914935 10 1 0 -0.114057 0.206063 2.092887 11 1 0 1.325025 0.733706 1.174841 12 1 0 -0.142732 1.751998 1.197756 13 6 0 0.192009 0.727633 -1.261857 14 1 0 1.282160 0.733317 -1.271889 15 1 0 -0.186974 0.202287 -2.138695 16 1 0 -0.186582 1.749828 -1.245991 17 7 0 -0.281993 0.011814 -0.020451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090179 0.000000 3 H 1.090173 1.786602 0.000000 4 H 1.090150 1.786687 1.786609 0.000000 5 C 2.464890 3.408859 2.685824 2.686645 0.000000 6 C 2.464757 2.686849 3.408860 2.685103 2.464970 7 H 3.408839 4.232136 3.679772 3.679838 1.090187 8 H 2.686116 3.680158 3.027200 2.445616 1.090189 9 H 2.686948 3.680104 2.445614 3.030117 1.090197 10 H 2.685213 3.028075 3.678717 2.443100 2.687157 11 H 3.408779 3.680693 4.232296 3.678454 2.685743 12 H 2.686898 2.446824 3.680702 3.028313 3.408833 13 C 2.464978 2.685697 2.687421 3.408716 2.465076 14 H 3.409151 3.679658 3.680895 4.232222 2.686833 15 H 2.686436 3.027459 2.446723 3.680329 2.686910 16 H 2.686629 2.445049 3.030339 3.679607 3.408990 17 N 1.509469 2.128863 2.129021 2.128628 1.509497 6 7 8 9 10 6 C 0.000000 7 H 2.686178 0.000000 8 H 2.686878 1.786667 0.000000 9 H 3.409058 1.786508 1.786485 0.000000 10 H 1.090151 3.029543 2.446923 3.680729 0.000000 11 H 1.090166 2.444613 3.028164 3.679470 1.786665 12 H 1.090153 3.679321 3.680740 4.232273 1.786616 13 C 2.464912 2.686763 3.409094 2.686490 3.408815 14 H 2.686925 2.446313 3.680680 3.028647 3.680915 15 H 3.408949 3.029611 3.680314 2.446116 4.232212 16 H 2.686079 3.680118 4.232355 3.680255 3.679209 17 N 1.509498 2.128861 2.129108 2.129095 2.128880 11 12 13 14 15 11 H 0.000000 12 H 1.786549 0.000000 13 C 2.687240 2.685343 0.000000 14 H 2.447105 3.027734 1.090212 0.000000 15 H 3.680770 3.679058 1.090166 1.786534 0.000000 16 H 3.029503 2.444141 1.090168 1.786384 1.786563 17 N 2.128933 2.128769 1.509359 2.129141 2.128912 16 17 16 H 0.000000 17 N 2.128790 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364075 0.802531 1.225440 2 1 0 -0.440417 1.506974 1.437670 3 1 0 0.496581 0.121949 2.066705 4 1 0 1.291487 1.341534 1.030988 5 6 0 1.105164 -0.981972 -0.304926 6 6 0 -0.184465 0.930483 -1.174093 7 1 0 0.832893 -1.555527 -1.191160 8 1 0 2.027814 -0.430097 -0.485648 9 1 0 1.229988 -1.649233 0.548135 10 1 0 0.747540 1.468781 -1.347386 11 1 0 -0.445208 0.341507 -2.053629 12 1 0 -0.985199 1.633679 -0.944369 13 6 0 -1.284669 -0.750924 0.253568 14 1 0 -1.538715 -1.327058 -0.636429 15 1 0 -1.141254 -1.419159 1.102895 16 1 0 -2.075601 -0.033193 0.472101 17 7 0 -0.000077 -0.000123 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176965 4.6173694 4.6169284 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41434 -10.41433 Alpha occ. eigenvalues -- -1.19643 -0.92557 -0.92555 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69892 -0.62248 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57938 -0.57932 Alpha occ. eigenvalues -- -0.57930 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06665 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02633 -0.02631 -0.02630 -0.01163 -0.01160 Alpha virt. eigenvalues -- -0.00429 -0.00427 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29163 0.29165 0.29167 0.29678 Alpha virt. eigenvalues -- 0.29681 0.37130 0.44839 0.44841 0.44845 Alpha virt. eigenvalues -- 0.54821 0.54825 0.54828 0.62475 0.62478 Alpha virt. eigenvalues -- 0.62483 0.67847 0.67851 0.67856 0.67966 Alpha virt. eigenvalues -- 0.73001 0.73114 0.73118 0.73120 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77913 0.77915 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03591 1.27484 1.27492 1.27510 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30288 1.58819 1.61875 1.61877 Alpha virt. eigenvalues -- 1.61884 1.63903 1.63908 1.69266 1.69278 Alpha virt. eigenvalues -- 1.69287 1.82217 1.82224 1.82230 1.83658 Alpha virt. eigenvalues -- 1.86846 1.86855 1.86859 1.90599 1.91308 Alpha virt. eigenvalues -- 1.91315 1.91325 1.92357 1.92360 2.10495 Alpha virt. eigenvalues -- 2.10499 2.10501 2.21817 2.21823 2.21828 Alpha virt. eigenvalues -- 2.40719 2.40726 2.44136 2.44139 2.44143 Alpha virt. eigenvalues -- 2.47229 2.47822 2.47836 2.47848 2.66400 Alpha virt. eigenvalues -- 2.66406 2.66410 2.71260 2.71267 2.75265 Alpha virt. eigenvalues -- 2.75268 2.75280 2.95982 3.03752 3.03760 Alpha virt. eigenvalues -- 3.03768 3.20519 3.20521 3.20524 3.23320 Alpha virt. eigenvalues -- 3.23325 3.23330 3.32444 3.32447 3.96319 Alpha virt. eigenvalues -- 4.31128 4.33169 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928726 0.390121 0.390120 0.390135 -0.045954 -0.045928 2 H 0.390121 0.499900 -0.023036 -0.023026 0.003863 -0.002982 3 H 0.390120 -0.023036 0.499872 -0.023031 -0.002988 0.003862 4 H 0.390135 -0.023026 -0.023031 0.499921 -0.002991 -0.003005 5 C -0.045954 0.003863 -0.002988 -0.002991 4.928746 -0.045893 6 C -0.045928 -0.002982 0.003862 -0.003005 -0.045893 4.928602 7 H 0.003864 -0.000192 0.000011 0.000010 0.390107 -0.002999 8 H -0.002986 0.000011 -0.000391 0.003156 0.390117 -0.002983 9 H -0.002993 0.000010 0.003157 -0.000387 0.390114 0.003861 10 H -0.003003 -0.000390 0.000011 0.003170 -0.002981 0.390132 11 H 0.003863 0.000010 -0.000192 0.000011 -0.002998 0.390117 12 H -0.002983 0.003148 0.000010 -0.000389 0.003863 0.390124 13 C -0.045915 -0.002989 -0.002983 0.003864 -0.045906 -0.045912 14 H 0.003861 0.000011 0.000010 -0.000192 -0.002987 -0.002982 15 H -0.002983 -0.000391 0.003150 0.000011 -0.002988 0.003862 16 H -0.003000 0.003161 -0.000387 0.000010 0.003862 -0.003001 17 N 0.240637 -0.028852 -0.028829 -0.028861 0.240696 0.240647 7 8 9 10 11 12 1 C 0.003864 -0.002986 -0.002993 -0.003003 0.003863 -0.002983 2 H -0.000192 0.000011 0.000010 -0.000390 0.000010 0.003148 3 H 0.000011 -0.000391 0.003157 0.000011 -0.000192 0.000010 4 H 0.000010 0.003156 -0.000387 0.003170 0.000011 -0.000389 5 C 0.390107 0.390117 0.390114 -0.002981 -0.002998 0.003863 6 C -0.002999 -0.002983 0.003861 0.390132 0.390117 0.390124 7 H 0.499907 -0.023026 -0.023035 -0.000388 0.003163 0.000011 8 H -0.023026 0.499877 -0.023045 0.003145 -0.000389 0.000010 9 H -0.023035 -0.023045 0.499873 0.000010 0.000011 -0.000192 10 H -0.000388 0.003145 0.000010 0.499907 -0.023026 -0.023038 11 H 0.003163 -0.000389 0.000011 -0.023026 0.499894 -0.023038 12 H 0.000011 0.000010 -0.000192 -0.023038 -0.023038 0.499944 13 C -0.002986 0.003860 -0.002988 0.003862 -0.002979 -0.002997 14 H 0.003153 0.000011 -0.000389 0.000010 0.003147 -0.000390 15 H -0.000388 0.000010 0.003155 -0.000192 0.000009 0.000011 16 H 0.000010 -0.000192 0.000011 0.000011 -0.000388 0.003167 17 N -0.028845 -0.028830 -0.028824 -0.028848 -0.028837 -0.028855 13 14 15 16 17 1 C -0.045915 0.003861 -0.002983 -0.003000 0.240637 2 H -0.002989 0.000011 -0.000391 0.003161 -0.028852 3 H -0.002983 0.000010 0.003150 -0.000387 -0.028829 4 H 0.003864 -0.000192 0.000011 0.000010 -0.028861 5 C -0.045906 -0.002987 -0.002988 0.003862 0.240696 6 C -0.045912 -0.002982 0.003862 -0.003001 0.240647 7 H -0.002986 0.003153 -0.000388 0.000010 -0.028845 8 H 0.003860 0.000011 0.000010 -0.000192 -0.028830 9 H -0.002988 -0.000389 0.003155 0.000011 -0.028824 10 H 0.003862 0.000010 -0.000192 0.000011 -0.028848 11 H -0.002979 0.003147 0.000009 -0.000388 -0.028837 12 H -0.002997 -0.000390 0.000011 0.003167 -0.028855 13 C 4.928682 0.390107 0.390123 0.390121 0.240703 14 H 0.390107 0.499884 -0.023035 -0.023053 -0.028822 15 H 0.390123 -0.023035 0.499874 -0.023028 -0.028839 16 H 0.390121 -0.023053 -0.023028 0.499930 -0.028845 17 N 0.240703 -0.028822 -0.028839 -0.028845 6.780460 Mulliken atomic charges: 1 1 C -0.195580 2 H 0.181622 3 H 0.181632 4 H 0.181596 5 C -0.195681 6 C -0.195521 7 H 0.181624 8 H 0.181646 9 H 0.181651 10 H 0.181607 11 H 0.181623 12 H 0.181597 13 C -0.195665 14 H 0.181657 15 H 0.181638 16 H 0.181612 17 N -0.397055 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349269 5 C 0.349239 6 C 0.349305 13 C 0.349241 17 N -0.397055 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8356 YY= -25.8385 ZZ= -25.8398 XY= 0.0001 XZ= 0.0006 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0024 YY= -0.0005 ZZ= -0.0019 XY= 0.0001 XZ= 0.0006 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2763 YYY= -0.0228 ZZZ= 0.0776 XYY= 0.1588 XXY= -0.8571 XXZ= 0.0646 XZZ= 0.1166 YZZ= 0.8709 YYZ= -0.1417 XYZ= 0.4214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.1229 YYYY= -180.6732 ZZZZ= -173.3388 XXXY= 1.2355 XXXZ= -3.6553 YYYX= -1.9036 YYYZ= -0.5508 ZZZX= 3.8008 ZZZY= -0.0502 XXYY= -54.3300 XXZZ= -61.6313 YYZZ= -54.0708 XXYZ= 0.5972 YYXZ= -0.1418 ZZXY= 0.6694 N-N= 2.130877571267D+02 E-N=-9.116360754243D+02 KE= 2.120117844028D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\20 -Nov-2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\(NMe4)+ opt 2 e cm10\\1,1\C,-1.7911439904,-0.0037528197,0.0063290522\H,-2.1545439628,1 .0240671502,0.0104563115\H,-2.1545812636,-0.5251545511,-0.8794079098\H ,-2.1223876451,-0.5211173155,0.9069061814\C,0.2356265461,-1.4061388075 ,-0.0282773304\C,0.2352226092,0.7294716546,1.2026761679\H,1.3254247389 ,-1.3837348744,-0.0468715662\H,-0.1125776611,-1.9141116419,0.871294073 7\H,-0.1427628093,-1.9152447676,-0.9149352\H,-0.1140566775,0.206063012 9,2.0928873124\H,1.3250252173,0.7337055721,1.1748406703\H,-0.142732089 8,1.7519979535,1.1977555515\C,0.1920093028,0.7276327613,-1.2618567617\ H,1.2821603731,0.7333171849,-1.2718886731\H,-0.1869744346,0.2022865463 ,-2.1386951123\H,-0.1865817726,1.7498283552,-1.245991318\N,-0.28199334 05,0.0118142067,-0.0204505295\\Version=EM64L-G09RevC.01\State=1-A\HF=- 214.1812738\RMSD=2.206e-09\RMSF=3.824e-05\Dipole=0.0000292,-0.0001013, -0.0000852\Quadrupole=-0.0010297,0.001248,-0.0002183,0.0008124,-0.0007 491,-0.0006058\PG=C01 [X(C4H12N1)]\\@ REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. -- G. B. SHAW (1903) Job cpu time: 0 days 0 hours 10 minutes 3.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 14:56:56 2012.