Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88953/Gau-9037.inp" -scrdir="/home/scan-user-1/run/88953/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9038. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626651.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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ [N(CH3)3(CH2OH)]+ Optimization ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.07603 0.88294 -0.58389 H 1.84198 1.05334 0.1729 H 1.51097 0.38372 -1.44997 H 0.63005 1.83135 -0.88404 C -0.6119 0.67966 1.20078 H -1.04706 1.62828 0.88577 H -1.38534 0.03332 1.61611 C -1.06811 -0.24493 -1.038 H -0.61632 -0.73484 -1.90075 H -1.83915 -0.88376 -0.60692 H -1.49839 0.71185 -1.33441 C 0.60397 -1.3177 0.42108 H 1.37353 -1.12974 1.17001 H -0.18048 -1.94728 0.84138 H 1.04264 -1.80017 -0.45257 N 0.00003 -0.00002 -0.00002 O 0.41039 0.90861 2.17412 H 1.27204 0.81169 1.76208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,16) 1.5094 estimate D2E/DX2 ! ! R8 R(5,17) 1.43 estimate D2E/DX2 ! ! R9 R(8,9) 1.0902 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0901 estimate D2E/DX2 ! ! R12 R(8,16) 1.5094 estimate D2E/DX2 ! ! R13 R(12,13) 1.0902 estimate D2E/DX2 ! ! R14 R(12,14) 1.0901 estimate D2E/DX2 ! ! R15 R(12,15) 1.0902 estimate D2E/DX2 ! ! R16 R(12,16) 1.5094 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.046 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0342 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8911 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0506 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8951 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8916 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0472 estimate D2E/DX2 ! ! A8 A(6,5,16) 108.8914 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.0433 estimate D2E/DX2 ! ! A10 A(7,5,16) 108.8888 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.0471 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.8907 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.0422 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0482 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.8974 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.0389 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8844 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.8975 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0395 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0471 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.8807 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.0559 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.8935 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.8917 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4703 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.4736 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.4721 estimate D2E/DX2 ! ! A28 A(5,16,8) 109.4663 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.473 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.472 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.0211 estimate D2E/DX2 ! ! D2 D(2,1,16,8) -179.984 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -59.9811 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -179.9754 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -59.9805 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 60.0225 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.966 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 60.0289 estimate D2E/DX2 ! ! D9 D(4,1,16,12) -179.9681 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.1377 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -59.8616 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -179.8607 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -179.861 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 60.1397 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -59.8593 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -59.8601 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -179.8594 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 60.1415 estimate D2E/DX2 ! ! D19 D(6,5,17,18) -103.5722 estimate D2E/DX2 ! ! D20 D(7,5,17,18) 134.9913 estimate D2E/DX2 ! ! D21 D(16,5,17,18) 15.71 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 59.9516 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 179.9489 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.0514 estimate D2E/DX2 ! ! D25 D(10,8,16,1) 179.9479 estimate D2E/DX2 ! ! D26 D(10,8,16,5) -60.0549 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 59.9449 estimate D2E/DX2 ! ! D28 D(11,8,16,1) -60.0597 estimate D2E/DX2 ! ! D29 D(11,8,16,5) 59.9376 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 179.9373 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 59.9872 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -60.0133 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 179.9911 estimate D2E/DX2 ! ! D34 D(14,12,16,1) 179.9757 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 59.9752 estimate D2E/DX2 ! ! D36 D(14,12,16,8) -60.0204 estimate D2E/DX2 ! ! D37 D(15,12,16,1) -60.0095 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 179.99 estimate D2E/DX2 ! ! D39 D(15,12,16,8) 59.9945 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.076032 0.882941 -0.583885 2 1 0 1.841976 1.053344 0.172901 3 1 0 1.510966 0.383724 -1.449970 4 1 0 0.630053 1.831345 -0.884042 5 6 0 -0.611900 0.679664 1.200779 6 1 0 -1.047059 1.628280 0.885767 7 1 0 -1.385339 0.033318 1.616114 8 6 0 -1.068108 -0.244932 -1.038004 9 1 0 -0.616321 -0.734842 -1.900751 10 1 0 -1.839153 -0.883759 -0.606922 11 1 0 -1.498387 0.711848 -1.334407 12 6 0 0.603967 -1.317695 0.421079 13 1 0 1.373527 -1.129743 1.170006 14 1 0 -0.180476 -1.947276 0.841384 15 1 0 1.042640 -1.800170 -0.452566 16 7 0 0.000025 -0.000020 -0.000020 17 8 0 0.410394 0.908606 2.174124 18 1 0 1.272035 0.811688 1.762078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090152 0.000000 3 H 1.090178 1.786524 0.000000 4 H 1.090166 1.786385 1.786586 0.000000 5 C 2.464845 2.686574 3.408902 2.686130 0.000000 6 H 2.687550 3.030718 3.680772 2.446664 1.090169 7 H 3.408842 3.679522 4.232285 3.680419 1.090172 8 C 2.464885 3.408871 2.686363 2.686705 2.464783 9 H 2.686153 3.679792 2.445351 3.028607 3.408861 10 H 3.408821 4.232163 3.679747 3.680430 2.686675 11 H 2.687041 3.680574 3.029394 2.446704 2.685901 12 C 2.464873 2.686277 2.686689 3.408882 2.464895 13 H 2.686175 2.445308 3.028819 3.679662 2.686414 14 H 3.408861 3.679796 3.680332 4.232260 2.686281 15 H 2.686530 3.028645 2.446127 3.680258 3.408904 16 N 1.509407 2.128911 2.128980 2.128926 1.509417 17 O 2.837313 2.464806 3.823717 3.201886 1.430000 18 H 2.355215 1.705495 3.249230 2.907541 1.970203 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 C 2.685193 2.687452 0.000000 9 H 3.678935 3.681005 1.090163 0.000000 10 H 3.027519 2.447216 1.090157 1.786474 0.000000 11 H 2.443914 3.029646 1.090148 1.786532 1.786426 12 C 3.408899 2.685272 2.464869 2.686953 2.685875 13 H 3.680587 3.027055 3.408780 3.680352 3.679578 14 H 3.679339 2.444311 2.686627 3.029730 2.445377 15 H 4.232286 3.679157 2.686403 2.446286 3.027931 16 N 2.128935 2.128904 1.509404 2.128996 2.128826 17 O 2.074117 2.074165 3.719460 4.512169 4.000906 18 H 2.610161 2.772869 3.799102 4.401586 4.262182 11 12 13 14 15 11 H 0.000000 12 C 3.408910 0.000000 13 H 4.232190 1.090156 0.000000 14 H 3.679932 1.090128 1.786415 0.000000 15 H 3.680312 1.090170 1.786533 1.786606 0.000000 16 N 2.128986 1.509416 2.128789 2.128931 2.128940 17 O 3.998993 2.840256 2.467943 3.206460 3.825794 18 H 4.156132 2.603626 2.032241 3.251054 3.432066 16 17 18 16 N 0.000000 17 O 2.391841 0.000000 18 H 2.319886 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328621 1.187717 -0.927266 2 1 0 -0.586254 1.748542 -0.735144 3 1 0 1.198967 1.816665 -0.739086 4 1 0 0.339699 0.832931 -1.958026 5 6 0 -0.824005 -0.883225 -0.250426 6 1 0 -0.802057 -1.223915 -1.285760 7 1 0 -0.781621 -1.737772 0.425169 8 6 0 1.638966 -0.788838 -0.255043 9 1 0 2.499053 -0.144296 -0.072640 10 1 0 1.663823 -1.644834 0.419566 11 1 0 1.640019 -1.129255 -1.290677 12 6 0 0.360452 0.474221 1.431867 13 1 0 -0.554784 1.040554 1.605218 14 1 0 0.394487 -0.392113 2.092690 15 1 0 1.230445 1.108720 1.602144 16 7 0 0.376019 -0.002502 -0.000205 17 8 0 -2.012627 -0.125799 -0.008802 18 1 0 -1.797101 0.809427 0.013605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858116 2.7350013 2.7237674 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.3909951687 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.75D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.372839139 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33577 -14.65755 -10.47080 -10.42949 -10.42433 Alpha occ. eigenvalues -- -10.42177 -1.23938 -1.17806 -0.94183 -0.93606 Alpha occ. eigenvalues -- -0.91457 -0.81540 -0.74364 -0.71408 -0.70491 Alpha occ. eigenvalues -- -0.66075 -0.64565 -0.61648 -0.60428 -0.59880 Alpha occ. eigenvalues -- -0.59366 -0.58959 -0.58814 -0.53657 -0.46237 Alpha virt. eigenvalues -- -0.13381 -0.11391 -0.07760 -0.07459 -0.07420 Alpha virt. eigenvalues -- -0.06429 -0.03697 -0.03047 -0.02469 -0.01956 Alpha virt. eigenvalues -- -0.01442 -0.00284 0.00976 0.02721 0.03135 Alpha virt. eigenvalues -- 0.03528 0.09576 0.27650 0.28241 0.29925 Alpha virt. eigenvalues -- 0.30793 0.31541 0.36815 0.40516 0.44343 Alpha virt. eigenvalues -- 0.45605 0.52681 0.53711 0.54173 0.58003 Alpha virt. eigenvalues -- 0.60954 0.61755 0.62963 0.65434 0.67497 Alpha virt. eigenvalues -- 0.67990 0.69311 0.69640 0.70613 0.72017 Alpha virt. eigenvalues -- 0.72754 0.73143 0.75020 0.76472 0.77217 Alpha virt. eigenvalues -- 0.89653 0.92533 0.95951 1.03426 1.07350 Alpha virt. eigenvalues -- 1.15873 1.23918 1.25044 1.27595 1.28710 Alpha virt. eigenvalues -- 1.29543 1.44113 1.47450 1.54698 1.60130 Alpha virt. eigenvalues -- 1.60892 1.61571 1.63196 1.63856 1.65781 Alpha virt. eigenvalues -- 1.67123 1.70784 1.74581 1.78225 1.81190 Alpha virt. eigenvalues -- 1.81872 1.82601 1.84866 1.86249 1.86467 Alpha virt. eigenvalues -- 1.89620 1.90061 1.90843 1.91755 1.94193 Alpha virt. eigenvalues -- 1.94672 2.09917 2.10469 2.18140 2.19487 Alpha virt. eigenvalues -- 2.20563 2.23649 2.32536 2.37755 2.38562 Alpha virt. eigenvalues -- 2.41739 2.43054 2.45078 2.45242 2.46320 Alpha virt. eigenvalues -- 2.48440 2.49327 2.59152 2.62486 2.63709 Alpha virt. eigenvalues -- 2.66135 2.68067 2.70451 2.72602 2.73336 Alpha virt. eigenvalues -- 2.75574 2.83032 2.97194 3.03234 3.03376 Alpha virt. eigenvalues -- 3.09651 3.19503 3.20305 3.21658 3.22415 Alpha virt. eigenvalues -- 3.22521 3.29451 3.30931 3.35426 3.76668 Alpha virt. eigenvalues -- 3.97164 4.30988 4.32947 4.33451 4.34160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957217 0.386600 0.389334 0.387175 -0.040923 -0.009370 2 H 0.386600 0.513570 -0.021064 -0.022654 -0.003779 -0.000806 3 H 0.389334 -0.021064 0.488568 -0.022107 0.003778 -0.000133 4 H 0.387175 -0.022654 -0.022107 0.486143 -0.001597 0.004290 5 C -0.040923 -0.003779 0.003778 -0.001597 4.698069 0.388132 6 H -0.009370 -0.000806 -0.000133 0.004290 0.388132 0.551737 7 H 0.004959 0.000129 -0.000114 -0.000095 0.389381 -0.042655 8 C -0.041519 0.004059 -0.002862 -0.002762 -0.037792 -0.001302 9 H -0.003301 -0.000013 0.003008 -0.000390 0.002869 -0.000093 10 H 0.003945 -0.000195 0.000027 -0.000009 -0.002588 -0.000699 11 H -0.003569 0.000013 -0.000424 0.003181 -0.002373 0.004181 12 C -0.050410 -0.003510 -0.002991 0.003940 -0.041607 0.005284 13 H -0.003944 0.001429 -0.000504 0.000103 -0.004983 0.000382 14 H 0.003874 0.000049 0.000050 -0.000191 -0.001864 -0.000088 15 H -0.003294 -0.000387 0.002721 0.000049 0.003822 -0.000114 16 N 0.229141 -0.033871 -0.028413 -0.027839 0.207434 -0.033585 17 O -0.004099 -0.000094 0.000294 -0.000700 0.264872 -0.037666 18 H 0.004878 0.013936 -0.000331 -0.000427 -0.038265 0.001651 7 8 9 10 11 12 1 C 0.004959 -0.041519 -0.003301 0.003945 -0.003569 -0.050410 2 H 0.000129 0.004059 -0.000013 -0.000195 0.000013 -0.003510 3 H -0.000114 -0.002862 0.003008 0.000027 -0.000424 -0.002991 4 H -0.000095 -0.002762 -0.000390 -0.000009 0.003181 0.003940 5 C 0.389381 -0.037792 0.002869 -0.002588 -0.002373 -0.041607 6 H -0.042655 -0.001302 -0.000093 -0.000699 0.004181 0.005284 7 H 0.533058 -0.002285 -0.000087 0.004064 -0.000680 -0.008466 8 C -0.002285 4.933303 0.388577 0.390250 0.389710 -0.041613 9 H -0.000087 0.388577 0.494946 -0.022463 -0.022770 -0.003153 10 H 0.004064 0.390250 -0.022463 0.493103 -0.022910 -0.003503 11 H -0.000680 0.389710 -0.022770 -0.022910 0.495149 0.004002 12 C -0.008466 -0.041613 -0.003153 -0.003503 0.004002 4.953004 13 H -0.001270 0.003964 -0.000007 0.000004 -0.000182 0.388112 14 H 0.003886 -0.002854 -0.000395 0.003183 -0.000002 0.389524 15 H -0.000117 -0.003055 0.003067 -0.000442 0.000043 0.388359 16 N -0.026764 0.223608 -0.026300 -0.028840 -0.029380 0.223840 17 O -0.035562 0.002255 -0.000084 -0.000002 0.000005 -0.000928 18 H 0.004077 0.000464 -0.000010 0.000002 -0.000003 -0.000221 13 14 15 16 17 18 1 C -0.003944 0.003874 -0.003294 0.229141 -0.004099 0.004878 2 H 0.001429 0.000049 -0.000387 -0.033871 -0.000094 0.013936 3 H -0.000504 0.000050 0.002721 -0.028413 0.000294 -0.000331 4 H 0.000103 -0.000191 0.000049 -0.027839 -0.000700 -0.000427 5 C -0.004983 -0.001864 0.003822 0.207434 0.264872 -0.038265 6 H 0.000382 -0.000088 -0.000114 -0.033585 -0.037666 0.001651 7 H -0.001270 0.003886 -0.000117 -0.026764 -0.035562 0.004077 8 C 0.003964 -0.002854 -0.003055 0.223608 0.002255 0.000464 9 H -0.000007 -0.000395 0.003067 -0.026300 -0.000084 -0.000010 10 H 0.000004 0.003183 -0.000442 -0.028840 -0.000002 0.000002 11 H -0.000182 -0.000002 0.000043 -0.029380 0.000005 -0.000003 12 C 0.388112 0.389524 0.388359 0.223840 -0.000928 -0.000221 13 H 0.501029 -0.021508 -0.022166 -0.031494 0.009185 0.004678 14 H -0.021508 0.488839 -0.023151 -0.027392 -0.000830 0.000018 15 H -0.022166 -0.023151 0.499711 -0.029067 0.000313 -0.000235 16 N -0.031494 -0.027392 -0.029067 6.918116 -0.038839 -0.007449 17 O 0.009185 -0.000830 0.000313 -0.038839 8.054436 0.299553 18 H 0.004678 0.000018 -0.000235 -0.007449 0.299553 0.394257 Mulliken charges: 1 1 C -0.206695 2 H 0.166587 3 H 0.191161 4 H 0.193891 5 C 0.217414 6 H 0.170854 7 H 0.178543 8 C -0.200145 9 H 0.186597 10 H 0.187072 11 H 0.186009 12 C -0.199663 13 H 0.177171 14 H 0.188851 15 H 0.183943 16 N -0.432905 17 O -0.512110 18 H 0.323425 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.344943 5 C 0.566811 8 C 0.359533 12 C 0.350302 16 N -0.432905 17 O -0.188685 Electronic spatial extent (au): = 599.8953 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3779 Y= 0.8064 Z= -0.1718 Tot= 3.4771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5001 YY= -28.5644 ZZ= -30.6693 XY= -2.2197 XZ= 0.1007 YZ= 0.0581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2555 YY= 2.6802 ZZ= 0.5753 XY= -2.2197 XZ= 0.1007 YZ= 0.0581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4008 YYY= 0.0481 ZZZ= 0.7333 XYY= -2.4796 XXY= 4.0361 XXZ= -0.5070 XZZ= 1.2734 YZZ= 0.7017 YYZ= -0.6872 XYZ= -0.3662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.7626 YYYY= -179.3511 ZZZZ= -171.4198 XXXY= -12.7781 XXXZ= -1.0144 YYYX= -0.2083 YYYZ= -4.5130 ZZZX= 0.4002 ZZZY= 1.4565 XXYY= -74.2196 XXZZ= -89.3025 YYZZ= -57.1180 XXYZ= 3.1359 YYXZ= 0.0608 ZZXY= 0.0865 N-N= 2.863909951687D+02 E-N=-1.234443032639D+03 KE= 2.866538998778D+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 -0.001400006 -0.000171122 -0.003154064 2 1 0.002346031 0.001225309 -0.006029237 3 1 0.000427606 -0.000232043 0.000974129 4 1 0.000285377 0.000365918 0.000573039 5 6 0.025449274 0.010118496 0.022659666 6 1 -0.001397756 0.001374083 -0.005202970 7 1 0.000360720 -0.002256138 0.000820450 8 6 -0.001183369 0.000981313 0.000146601 9 1 -0.000032432 0.000077088 0.000289097 10 1 0.000001714 -0.000273139 0.000099403 11 1 -0.000111558 0.000228730 -0.000181682 12 6 0.001960831 -0.002614182 -0.000304729 13 1 -0.001632400 -0.002819950 -0.000577607 14 1 0.000215085 0.000308478 0.000505538 15 1 -0.000300452 0.000550206 -0.000233458 16 7 -0.002540992 -0.004811458 -0.009110009 17 8 -0.026454913 -0.008010546 -0.006631560 18 1 0.004007240 0.005958957 0.005357392 ------------------------------------------------------------------- Cartesian Forces: Max 0.026454913 RMS 0.006643628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038287438 RMS 0.006127459 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00245 0.01295 Eigenvalues --- 0.04745 0.04745 0.04746 0.05245 0.05831 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05833 Eigenvalues --- 0.05923 0.11089 0.13643 0.14390 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22092 0.31409 0.31409 0.31410 0.31410 Eigenvalues --- 0.34792 0.34793 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34795 0.34795 0.34795 0.34796 Eigenvalues --- 0.34798 0.40989 0.55473 RFO step: Lambda=-1.68949921D-02 EMin= 2.44398319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11926066 RMS(Int)= 0.00897682 Iteration 2 RMS(Cart)= 0.01127118 RMS(Int)= 0.00098755 Iteration 3 RMS(Cart)= 0.00013666 RMS(Int)= 0.00098529 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00098529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06009 -0.00234 0.00000 -0.00642 -0.00642 2.05367 R2 2.06014 -0.00049 0.00000 -0.00135 -0.00135 2.05879 R3 2.06011 0.00004 0.00000 0.00010 0.00010 2.06022 R4 2.85237 0.00483 0.00000 0.01460 0.01460 2.86696 R5 2.06012 0.00326 0.00000 0.00895 0.00895 2.06907 R6 2.06013 0.00139 0.00000 0.00381 0.00381 2.06394 R7 2.85239 0.01597 0.00000 0.04825 0.04825 2.90063 R8 2.70231 -0.01725 0.00000 -0.04042 -0.04042 2.66189 R9 2.06011 -0.00027 0.00000 -0.00075 -0.00075 2.05936 R10 2.06010 0.00020 0.00000 0.00054 0.00054 2.06063 R11 2.06008 0.00029 0.00000 0.00080 0.00080 2.06088 R12 2.85236 0.00053 0.00000 0.00160 0.00160 2.85396 R13 2.06010 -0.00203 0.00000 -0.00557 -0.00557 2.05452 R14 2.06004 -0.00013 0.00000 -0.00036 -0.00036 2.05968 R15 2.06012 -0.00018 0.00000 -0.00050 -0.00050 2.05962 R16 2.85238 0.00392 0.00000 0.01185 0.01185 2.86423 R17 1.81414 0.00069 0.00000 0.00121 0.00121 1.81535 A1 1.92067 -0.00382 0.00000 -0.02421 -0.02406 1.89661 A2 1.92046 -0.00272 0.00000 -0.00798 -0.00834 1.91212 A3 1.90051 0.00873 0.00000 0.05168 0.05158 1.95208 A4 1.92075 0.00043 0.00000 -0.00236 -0.00244 1.91831 A5 1.90058 -0.00177 0.00000 -0.01361 -0.01357 1.88701 A6 1.90052 -0.00071 0.00000 -0.00275 -0.00298 1.89754 A7 1.92069 0.00507 0.00000 -0.00934 -0.01251 1.90818 A8 1.90051 -0.01121 0.00000 -0.04116 -0.04572 1.85480 A9 1.92062 -0.00720 0.00000 0.00963 0.00733 1.92795 A10 1.90047 -0.01125 0.00000 -0.06339 -0.06244 1.83803 A11 1.92068 -0.01334 0.00000 -0.06439 -0.06152 1.85916 A12 1.90050 0.03829 0.00000 0.17007 0.16964 2.07014 A13 1.92060 0.00003 0.00000 -0.00060 -0.00060 1.92000 A14 1.92070 0.00001 0.00000 0.00011 0.00011 1.92081 A15 1.90062 -0.00020 0.00000 -0.00151 -0.00151 1.89911 A16 1.92054 0.00008 0.00000 0.00121 0.00121 1.92175 A17 1.90039 -0.00013 0.00000 -0.00077 -0.00077 1.89962 A18 1.90062 0.00020 0.00000 0.00154 0.00154 1.90216 A19 1.92055 -0.00170 0.00000 -0.01023 -0.01021 1.91034 A20 1.92068 -0.00066 0.00000 -0.00025 -0.00026 1.92043 A21 1.90033 0.00387 0.00000 0.02324 0.02325 1.92357 A22 1.92084 0.00050 0.00000 0.00001 -0.00003 1.92080 A23 1.90055 -0.00059 0.00000 -0.00503 -0.00505 1.89550 A24 1.90052 -0.00138 0.00000 -0.00751 -0.00753 1.89299 A25 1.91062 0.00555 0.00000 0.05661 0.05525 1.96586 A26 1.91067 -0.00301 0.00000 -0.03582 -0.03492 1.87575 A27 1.91065 0.00002 0.00000 0.01905 0.01722 1.92787 A28 1.91055 -0.00404 0.00000 -0.04406 -0.04323 1.86732 A29 1.91066 0.00067 0.00000 0.02126 0.01935 1.93002 A30 1.91065 0.00081 0.00000 -0.01704 -0.01677 1.89387 A31 1.91063 0.01392 0.00000 0.07868 0.07868 1.98932 D1 1.04757 0.00359 0.00000 0.06678 0.06746 1.11503 D2 -3.14131 0.00019 0.00000 0.02554 0.02550 -3.11581 D3 -1.04687 -0.00064 0.00000 -0.00559 -0.00581 -1.05268 D4 -3.14116 0.00308 0.00000 0.06001 0.06049 -3.08068 D5 -1.04686 -0.00032 0.00000 0.01877 0.01853 -1.02833 D6 1.04759 -0.00115 0.00000 -0.01237 -0.01279 1.03480 D7 -1.04660 0.00213 0.00000 0.04745 0.04792 -0.99869 D8 1.04770 -0.00126 0.00000 0.00621 0.00596 1.05366 D9 -3.14104 -0.00210 0.00000 -0.02492 -0.02536 3.11679 D10 1.04960 0.00192 0.00000 -0.01878 -0.02029 1.02931 D11 -1.04478 0.00468 0.00000 0.01741 0.01677 -1.02801 D12 -3.13916 0.00575 0.00000 0.05224 0.05181 -3.08735 D13 -3.13917 -0.00525 0.00000 -0.09206 -0.09117 3.05285 D14 1.04964 -0.00249 0.00000 -0.05587 -0.05411 0.99553 D15 -1.04474 -0.00142 0.00000 -0.02104 -0.01907 -1.06381 D16 -1.04476 -0.00540 0.00000 -0.10685 -0.10819 -1.15295 D17 -3.13914 -0.00264 0.00000 -0.07066 -0.07113 3.07291 D18 1.04967 -0.00157 0.00000 -0.03583 -0.03609 1.01358 D19 -1.80768 -0.00153 0.00000 0.05191 0.04967 -1.75800 D20 2.35604 0.00551 0.00000 0.09919 0.09858 2.45462 D21 0.27419 0.00385 0.00000 0.11120 0.11405 0.38824 D22 1.04635 -0.00122 0.00000 -0.00960 -0.00996 1.03640 D23 3.14070 0.00126 0.00000 0.01081 0.01109 -3.13140 D24 -1.04809 0.00010 0.00000 -0.00056 -0.00049 -1.04858 D25 3.14068 -0.00138 0.00000 -0.01168 -0.01203 3.12866 D26 -1.04815 0.00110 0.00000 0.00874 0.00902 -1.03914 D27 1.04624 -0.00006 0.00000 -0.00263 -0.00256 1.04367 D28 -1.04824 -0.00123 0.00000 -0.00976 -0.01011 -1.05835 D29 1.04611 0.00125 0.00000 0.01066 0.01094 1.05705 D30 3.14050 0.00009 0.00000 -0.00071 -0.00064 3.13986 D31 1.04697 0.00379 0.00000 0.05209 0.05194 1.09891 D32 -1.04743 -0.00343 0.00000 -0.04193 -0.04181 -1.08924 D33 3.14144 0.00061 0.00000 0.00945 0.00949 -3.13226 D34 3.14117 0.00367 0.00000 0.05049 0.05031 -3.09170 D35 1.04676 -0.00355 0.00000 -0.04353 -0.04343 1.00333 D36 -1.04755 0.00049 0.00000 0.00785 0.00786 -1.03969 D37 -1.04736 0.00311 0.00000 0.04306 0.04292 -1.00444 D38 3.14142 -0.00411 0.00000 -0.05096 -0.05083 3.09059 D39 1.04710 -0.00006 0.00000 0.00042 0.00047 1.04757 Item Value Threshold Converged? Maximum Force 0.038287 0.000450 NO RMS Force 0.006127 0.000300 NO Maximum Displacement 0.737714 0.001800 NO RMS Displacement 0.124438 0.001200 NO Predicted change in Energy=-9.732439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102251 0.861048 -0.672926 2 1 0 1.949687 1.047437 -0.018597 3 1 0 1.455088 0.334613 -1.559098 4 1 0 0.647906 1.809373 -0.960729 5 6 0 -0.583258 0.684962 1.218718 6 1 0 -1.027704 1.615984 0.852006 7 1 0 -1.376794 0.010939 1.548675 8 6 0 -1.058297 -0.225923 -1.003052 9 1 0 -0.642654 -0.721766 -1.879964 10 1 0 -1.823305 -0.854695 -0.546466 11 1 0 -1.484143 0.737667 -1.285004 12 6 0 0.630948 -1.344712 0.384905 13 1 0 1.426425 -1.214368 1.114457 14 1 0 -0.161581 -1.955437 0.817194 15 1 0 1.022649 -1.821826 -0.513328 16 7 0 0.048826 0.000441 -0.001106 17 8 0 0.224173 0.935087 2.345520 18 1 0 1.164655 0.967498 2.152459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086754 0.000000 3 H 1.089462 1.768019 0.000000 4 H 1.090221 1.778424 1.784519 0.000000 5 C 2.539737 2.842208 3.463215 2.744094 0.000000 6 H 2.726180 3.153736 3.690473 2.476101 1.094903 7 H 3.435675 3.820490 4.216939 3.692003 1.092189 8 C 2.440995 3.411534 2.634481 2.656191 2.447781 9 H 2.647061 3.648971 2.370529 2.986168 3.403562 10 H 3.393912 4.258193 3.631492 3.657287 2.650307 11 H 2.660694 3.673000 2.979372 2.408181 2.661389 12 C 2.491286 2.761206 2.697867 3.429179 2.507811 13 H 2.758111 2.583288 3.089993 3.749067 2.767156 14 H 3.427873 3.764737 3.674875 4.241470 2.703837 15 H 2.688795 3.055622 2.435337 3.677799 3.444256 16 N 1.517132 2.170201 2.125225 2.133543 1.534949 17 O 3.144443 2.929005 4.137845 3.446042 1.408613 18 H 2.828079 2.310011 3.776315 3.266148 2.001724 6 7 8 9 10 6 H 0.000000 7 H 1.784204 0.000000 8 C 2.614345 2.582413 0.000000 9 H 3.616213 3.582092 1.089768 0.000000 10 H 2.948382 2.310478 1.090441 1.786008 0.000000 11 H 2.355119 2.927353 1.090572 1.786624 1.787760 12 C 3.425643 2.687597 2.455945 2.672033 2.670380 13 H 3.755333 3.089977 3.410969 3.672914 3.667257 14 H 3.675110 2.424550 2.666198 3.004669 2.415063 15 H 4.229257 3.656256 2.667784 2.418896 3.005976 16 N 2.120542 2.105784 1.510252 2.128341 2.129213 17 O 2.064316 2.012984 3.769033 4.620743 3.969769 18 H 2.630238 2.781820 4.040176 4.730794 4.419557 11 12 13 14 15 11 H 0.000000 12 C 3.405658 0.000000 13 H 4.247265 1.087206 0.000000 14 H 3.663498 1.089936 1.777444 0.000000 15 H 3.664763 1.089903 1.783738 1.786208 0.000000 16 N 2.131171 1.515687 2.148958 2.130574 2.128698 17 O 4.017215 3.034297 2.753377 3.292372 4.051066 18 H 4.345699 2.958953 2.430332 3.476404 3.860947 16 17 18 16 N 0.000000 17 O 2.531987 0.000000 18 H 2.611152 0.960640 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598732 1.252134 -0.835655 2 1 0 -0.152655 2.011087 -0.634556 3 1 0 1.579537 1.659456 -0.592679 4 1 0 0.563042 0.973364 -1.889028 5 6 0 -0.938997 -0.701783 -0.318101 6 1 0 -0.896122 -0.961503 -1.380890 7 1 0 -0.928628 -1.616668 0.278352 8 6 0 1.495125 -0.959943 -0.324134 9 1 0 2.450550 -0.488398 -0.095216 10 1 0 1.369047 -1.859562 0.279066 11 1 0 1.445887 -1.209631 -1.384596 12 6 0 0.460151 0.345258 1.480566 13 1 0 -0.335969 1.034855 1.750133 14 1 0 0.352563 -0.575401 2.053952 15 1 0 1.430733 0.798922 1.680689 16 7 0 0.383257 0.007689 0.004950 17 8 0 -2.148091 -0.043226 -0.020470 18 1 0 -2.066122 0.911471 0.047823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4960225 2.5679323 2.5556235 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.2038771064 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.83D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997527 -0.040309 0.002101 0.057535 Ang= -8.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.377550898 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0098 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 -0.002617816 0.000136595 0.000802005 2 1 0.000232907 -0.001448067 0.004589444 3 1 -0.000087868 -0.000147810 -0.000355402 4 1 -0.000509075 -0.000041663 0.000236182 5 6 0.000905967 0.008808169 0.016406209 6 1 0.001591405 0.000278152 -0.003708768 7 1 -0.001178876 0.000194753 -0.001146439 8 6 -0.003041484 0.000358834 0.001159075 9 1 0.000202154 0.000076179 0.000248615 10 1 -0.000080774 0.000013998 -0.000571773 11 1 -0.000064575 -0.000312199 -0.000169892 12 6 -0.000641144 0.001502798 -0.000351917 13 1 0.000725121 0.001931233 0.001041000 14 1 -0.000296605 0.000165959 0.000081463 15 1 0.000243488 0.000078693 0.000147903 16 7 0.006601376 -0.002935735 -0.000041293 17 8 -0.007294271 -0.015084397 -0.016180987 18 1 0.005310070 0.006424507 -0.002185425 ------------------------------------------------------------------- Cartesian Forces: Max 0.016406209 RMS 0.004485635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017363722 RMS 0.003374893 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.71D-03 DEPred=-9.73D-03 R= 4.84D-01 Trust test= 4.84D-01 RLast= 3.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00245 0.00245 0.00251 0.01218 Eigenvalues --- 0.04193 0.04701 0.05106 0.05135 0.05538 Eigenvalues --- 0.05707 0.05823 0.05845 0.05880 0.05892 Eigenvalues --- 0.06254 0.11793 0.14216 0.14262 0.14551 Eigenvalues --- 0.15680 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16460 Eigenvalues --- 0.27428 0.31144 0.31409 0.31410 0.32600 Eigenvalues --- 0.34739 0.34792 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34795 0.34795 0.34796 0.34798 Eigenvalues --- 0.35007 0.42661 0.55804 RFO step: Lambda=-2.49122817D-03 EMin= 2.44390480D-03 Quartic linear search produced a step of -0.29357. Iteration 1 RMS(Cart)= 0.06024717 RMS(Int)= 0.00268570 Iteration 2 RMS(Cart)= 0.00287284 RMS(Int)= 0.00028708 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00028707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05367 0.00269 0.00189 0.00257 0.00446 2.05813 R2 2.05879 0.00033 0.00040 0.00006 0.00046 2.05924 R3 2.06022 0.00012 -0.00003 0.00029 0.00025 2.06047 R4 2.86696 -0.00526 -0.00429 -0.00527 -0.00956 2.85741 R5 2.06907 0.00083 -0.00263 0.00561 0.00298 2.07205 R6 2.06394 0.00039 -0.00112 0.00247 0.00135 2.06529 R7 2.90063 -0.00487 -0.01416 0.01035 -0.00382 2.89682 R8 2.66189 -0.01736 0.01186 -0.04758 -0.03572 2.62617 R9 2.05936 -0.00016 0.00022 -0.00065 -0.00043 2.05893 R10 2.06063 -0.00019 -0.00016 -0.00014 -0.00030 2.06033 R11 2.06088 -0.00021 -0.00024 -0.00006 -0.00029 2.06059 R12 2.85396 0.00173 -0.00047 0.00454 0.00407 2.85803 R13 2.05452 0.00146 0.00164 0.00047 0.00211 2.05663 R14 2.05968 0.00015 0.00011 0.00014 0.00025 2.05993 R15 2.05962 -0.00006 0.00015 -0.00035 -0.00020 2.05942 R16 2.86423 -0.00302 -0.00348 -0.00151 -0.00499 2.85924 R17 1.81535 0.00586 -0.00035 0.00793 0.00758 1.82293 A1 1.89661 0.00219 0.00706 -0.00091 0.00611 1.90271 A2 1.91212 0.00228 0.00245 0.00151 0.00399 1.91611 A3 1.95208 -0.00594 -0.01514 -0.00710 -0.02224 1.92984 A4 1.91831 0.00023 0.00072 0.00554 0.00626 1.92457 A5 1.88701 0.00107 0.00398 0.00143 0.00539 1.89240 A6 1.89754 0.00019 0.00087 -0.00026 0.00063 1.89816 A7 1.90818 -0.00046 0.00367 0.01169 0.01616 1.92434 A8 1.85480 0.00232 0.01342 -0.02086 -0.00611 1.84869 A9 1.92795 0.00708 -0.00215 0.01810 0.01628 1.94423 A10 1.83803 0.00248 0.01833 -0.02015 -0.00206 1.83597 A11 1.85916 0.00638 0.01806 -0.00260 0.01435 1.87352 A12 2.07014 -0.01732 -0.04980 0.01319 -0.03661 2.03354 A13 1.92000 -0.00016 0.00018 -0.00133 -0.00115 1.91885 A14 1.92081 -0.00001 -0.00003 -0.00089 -0.00092 1.91990 A15 1.89911 -0.00068 0.00044 -0.00416 -0.00371 1.89540 A16 1.92175 -0.00037 -0.00035 0.00015 -0.00021 1.92154 A17 1.89962 0.00082 0.00023 0.00367 0.00389 1.90351 A18 1.90216 0.00041 -0.00045 0.00259 0.00214 1.90430 A19 1.91034 0.00102 0.00300 -0.00162 0.00135 1.91169 A20 1.92043 0.00083 0.00007 0.00195 0.00203 1.92246 A21 1.92357 -0.00275 -0.00682 -0.00398 -0.01081 1.91276 A22 1.92080 0.00019 0.00001 0.00427 0.00429 1.92509 A23 1.89550 -0.00001 0.00148 -0.00139 0.00008 1.89558 A24 1.89299 0.00068 0.00221 0.00075 0.00297 1.89595 A25 1.96586 -0.00258 -0.01622 -0.00832 -0.02438 1.94149 A26 1.87575 0.00230 0.01025 0.01202 0.02208 1.89784 A27 1.92787 -0.00037 -0.00506 -0.00310 -0.00827 1.91960 A28 1.86732 0.00029 0.01269 -0.00738 0.00532 1.87264 A29 1.93002 0.00013 -0.00568 -0.00609 -0.01158 1.91843 A30 1.89387 0.00042 0.00492 0.01430 0.01917 1.91305 A31 1.98932 0.00011 -0.02310 0.03296 0.00986 1.99918 D1 1.11503 -0.00099 -0.01980 -0.02968 -0.04954 1.06549 D2 -3.11581 -0.00066 -0.00749 -0.03585 -0.04334 3.12404 D3 -1.05268 0.00101 0.00171 -0.01324 -0.01154 -1.06422 D4 -3.08068 -0.00118 -0.01776 -0.03417 -0.05195 -3.13263 D5 -1.02833 -0.00084 -0.00544 -0.04034 -0.04575 -1.07408 D6 1.03480 0.00083 0.00375 -0.01773 -0.01395 1.02085 D7 -0.99869 -0.00019 -0.01407 -0.02686 -0.04096 -1.03964 D8 1.05366 0.00015 -0.00175 -0.03304 -0.03476 1.01890 D9 3.11679 0.00182 0.00744 -0.01043 -0.00296 3.11383 D10 1.02931 0.00043 0.00596 0.07454 0.08096 1.11027 D11 -1.02801 -0.00111 -0.00492 0.06922 0.06457 -0.96344 D12 -3.08735 -0.00185 -0.01521 0.05973 0.04482 -3.04253 D13 3.05285 0.00208 0.02676 0.06925 0.09559 -3.13474 D14 0.99553 0.00054 0.01588 0.06393 0.07920 1.07473 D15 -1.06381 -0.00020 0.00560 0.05444 0.05945 -1.00436 D16 -1.15295 0.00159 0.03176 0.05838 0.09045 -1.06250 D17 3.07291 0.00006 0.02088 0.05306 0.07406 -3.13621 D18 1.01358 -0.00069 0.01060 0.04357 0.05431 1.06789 D19 -1.75800 0.00726 -0.01458 0.15917 0.14554 -1.61246 D20 2.45462 0.00024 -0.02894 0.13689 0.10787 2.56249 D21 0.38824 0.00298 -0.03348 0.15684 0.12249 0.51073 D22 1.03640 0.00086 0.00292 0.00369 0.00679 1.04319 D23 -3.13140 -0.00077 -0.00326 -0.00364 -0.00696 -3.13835 D24 -1.04858 -0.00023 0.00014 -0.00725 -0.00722 -1.05581 D25 3.12866 0.00076 0.00353 0.00179 0.00549 3.13415 D26 -1.03914 -0.00087 -0.00265 -0.00554 -0.00825 -1.04739 D27 1.04367 -0.00034 0.00075 -0.00915 -0.00852 1.03516 D28 -1.05835 0.00104 0.00297 0.00570 0.00884 -1.04950 D29 1.05705 -0.00059 -0.00321 -0.00163 -0.00490 1.05214 D30 3.13986 -0.00005 0.00019 -0.00525 -0.00517 3.13469 D31 1.09891 -0.00197 -0.01525 -0.00417 -0.01936 1.07955 D32 -1.08924 0.00153 0.01227 0.01322 0.02545 -1.06379 D33 -3.13226 0.00086 -0.00279 0.01713 0.01431 -3.11795 D34 -3.09170 -0.00238 -0.01477 -0.00940 -0.02409 -3.11580 D35 1.00333 0.00112 0.01275 0.00800 0.02072 1.02405 D36 -1.03969 0.00045 -0.00231 0.01191 0.00958 -1.03011 D37 -1.00444 -0.00176 -0.01260 -0.00463 -0.01717 -1.02161 D38 3.09059 0.00174 0.01492 0.01276 0.02764 3.11824 D39 1.04757 0.00108 -0.00014 0.01667 0.01651 1.06408 Item Value Threshold Converged? Maximum Force 0.017364 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.268655 0.001800 NO RMS Displacement 0.059860 0.001200 NO Predicted change in Energy=-2.014649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107136 0.851145 -0.629838 2 1 0 1.915456 1.028353 0.078248 3 1 0 1.505805 0.332382 -1.501276 4 1 0 0.661693 1.801043 -0.926739 5 6 0 -0.580535 0.662304 1.222647 6 1 0 -1.068202 1.571913 0.852431 7 1 0 -1.327914 -0.043397 1.593931 8 6 0 -1.074972 -0.213551 -1.014335 9 1 0 -0.660092 -0.697699 -1.897835 10 1 0 -1.847456 -0.843861 -0.573097 11 1 0 -1.491807 0.757743 -1.282372 12 6 0 0.615845 -1.357336 0.380489 13 1 0 1.398604 -1.215891 1.123270 14 1 0 -0.179841 -1.971704 0.802011 15 1 0 1.025993 -1.829890 -0.511772 16 7 0 0.035459 -0.014820 -0.006956 17 8 0 0.283346 0.942450 2.274562 18 1 0 1.196358 1.107137 2.010293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089114 0.000000 3 H 1.089705 1.774003 0.000000 4 H 1.090356 1.782967 1.788738 0.000000 5 C 2.513085 2.770128 3.446944 2.731248 0.000000 6 H 2.729235 3.130021 3.701606 2.492084 1.096480 7 H 3.416844 3.737030 4.213251 3.703279 1.092905 8 C 2.458254 3.417414 2.682455 2.661252 2.452688 9 H 2.670174 3.676630 2.430933 2.988955 3.404900 10 H 3.406740 4.253109 3.672795 3.662841 2.664267 11 H 2.681237 3.678853 3.035544 2.419197 2.667330 12 C 2.477804 2.733469 2.681084 3.418523 2.493893 13 H 2.725982 2.528999 3.049079 3.721218 2.730290 14 H 3.416867 3.730207 3.668153 4.234427 2.697312 15 H 2.684859 3.051036 2.425851 3.672680 3.435138 16 N 1.512074 2.151710 2.124961 2.129678 1.532929 17 O 3.020349 2.737692 4.015413 3.335964 1.389711 18 H 2.654013 2.063033 3.609311 3.064887 1.993894 6 7 8 9 10 6 H 0.000000 7 H 1.796246 0.000000 8 C 2.583165 2.626021 0.000000 9 H 3.589102 3.614765 1.089540 0.000000 10 H 2.911241 2.367842 1.090281 1.784973 0.000000 11 H 2.323725 2.990286 1.090416 1.785736 1.787370 12 C 3.411633 2.641416 2.472375 2.693305 2.690880 13 H 3.732337 3.005023 3.419447 3.692401 3.681436 14 H 3.653621 2.379827 2.681692 3.023722 2.438010 15 H 4.221251 3.628556 2.697994 2.458843 3.038540 16 N 2.115263 2.102961 1.512403 2.127331 2.133822 17 O 2.060428 2.007813 3.741418 4.581382 3.979998 18 H 2.585517 2.805180 4.006436 4.687996 4.443546 11 12 13 14 15 11 H 0.000000 12 C 3.417728 0.000000 13 H 4.246978 1.088321 0.000000 14 H 3.676383 1.090066 1.779311 0.000000 15 H 3.691745 1.089797 1.785832 1.788902 0.000000 16 N 2.134499 1.513046 2.139660 2.128421 2.128491 17 O 3.979581 2.997847 2.688440 3.297763 4.000131 18 H 4.264969 3.011127 2.494829 3.582336 3.875044 16 17 18 16 N 0.000000 17 O 2.486592 0.000000 18 H 2.583751 0.964651 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475724 1.237144 -0.871646 2 1 0 -0.349381 1.916560 -0.662447 3 1 0 1.416302 1.744971 -0.659796 4 1 0 0.441540 0.925559 -1.915975 5 6 0 -0.910925 -0.764585 -0.250451 6 1 0 -0.856899 -1.107506 -1.290525 7 1 0 -0.875443 -1.617797 0.431612 8 6 0 1.535647 -0.915171 -0.335815 9 1 0 2.471672 -0.386653 -0.157989 10 1 0 1.481673 -1.799821 0.299161 11 1 0 1.462961 -1.202243 -1.385250 12 6 0 0.472179 0.406481 1.462771 13 1 0 -0.367304 1.051892 1.714077 14 1 0 0.433229 -0.496182 2.072628 15 1 0 1.412378 0.932809 1.626059 16 7 0 0.387774 0.008576 0.005425 17 8 0 -2.097065 -0.084473 -0.001823 18 1 0 -2.044367 0.870945 -0.124099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5029567 2.6295694 2.6090687 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.6341004750 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 0.017955 -0.009581 -0.021075 Ang= 3.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.380665517 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0097 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 -0.002943585 -0.000205560 0.000158033 2 1 0.000419689 -0.001269175 0.000861208 3 1 0.000144217 0.000381781 -0.000284444 4 1 0.000040648 0.000080082 -0.000142720 5 6 -0.000058370 0.008649796 0.008399642 6 1 0.000252554 -0.000432565 -0.002789775 7 1 -0.001680114 0.002114301 -0.000084598 8 6 0.000458264 -0.000314564 0.000799527 9 1 0.000059243 -0.000211989 -0.000156387 10 1 0.000165052 -0.000084217 0.000185789 11 1 0.000256842 -0.000063137 0.000064821 12 6 -0.000414017 0.000548152 -0.000737409 13 1 -0.000026556 0.001222336 0.000691105 14 1 -0.000039636 -0.000171635 -0.000223210 15 1 -0.000010509 -0.000209348 0.000005481 16 7 0.004317609 -0.002536787 -0.000485484 17 8 0.000006302 -0.015173822 -0.004936172 18 1 -0.000947633 0.007676351 -0.001325408 ------------------------------------------------------------------- Cartesian Forces: Max 0.015173822 RMS 0.003097276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007965959 RMS 0.001613726 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.11D-03 DEPred=-2.01D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 5.0454D-01 1.0339D+00 Trust test= 1.55D+00 RLast= 3.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00244 0.00245 0.00282 0.00478 Eigenvalues --- 0.04327 0.04773 0.04984 0.05295 0.05713 Eigenvalues --- 0.05775 0.05802 0.05855 0.05865 0.05897 Eigenvalues --- 0.06412 0.11703 0.14047 0.14258 0.14665 Eigenvalues --- 0.15807 0.15938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16694 Eigenvalues --- 0.22642 0.30477 0.31384 0.31409 0.32160 Eigenvalues --- 0.34743 0.34790 0.34792 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34795 0.34795 0.34798 Eigenvalues --- 0.34959 0.41715 0.56680 RFO step: Lambda=-6.70393932D-03 EMin= 2.37011694D-03 Quartic linear search produced a step of 1.11484. Iteration 1 RMS(Cart)= 0.05089538 RMS(Int)= 0.05820394 Iteration 2 RMS(Cart)= 0.03315934 RMS(Int)= 0.02119554 Iteration 3 RMS(Cart)= 0.01853401 RMS(Int)= 0.00118206 Iteration 4 RMS(Cart)= 0.00108185 RMS(Int)= 0.00047409 Iteration 5 RMS(Cart)= 0.00000292 RMS(Int)= 0.00047409 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 0.00067 0.00497 0.00171 0.00669 2.06481 R2 2.05924 0.00009 0.00051 0.00010 0.00061 2.05985 R3 2.06047 0.00009 0.00028 0.00054 0.00082 2.06130 R4 2.85741 -0.00248 -0.01066 -0.01053 -0.02118 2.83622 R5 2.07205 0.00047 0.00332 0.00550 0.00882 2.08086 R6 2.06529 -0.00024 0.00151 -0.00004 0.00147 2.06676 R7 2.89682 0.00164 -0.00426 0.02490 0.02064 2.91746 R8 2.62617 -0.00684 -0.03982 -0.04589 -0.08571 2.54046 R9 2.05893 0.00024 -0.00048 0.00107 0.00059 2.05952 R10 2.06033 0.00000 -0.00034 0.00018 -0.00016 2.06017 R11 2.06059 -0.00017 -0.00033 -0.00066 -0.00099 2.05960 R12 2.85803 -0.00120 0.00453 -0.00651 -0.00198 2.85605 R13 2.05663 0.00061 0.00235 0.00158 0.00393 2.06056 R14 2.05993 0.00004 0.00027 0.00010 0.00038 2.06031 R15 2.05942 0.00008 -0.00022 0.00029 0.00007 2.05948 R16 2.85924 -0.00149 -0.00556 -0.00533 -0.01089 2.84835 R17 1.82293 0.00077 0.00845 0.00333 0.01178 1.83470 A1 1.90271 0.00013 0.00681 -0.00946 -0.00268 1.90003 A2 1.91611 0.00079 0.00445 0.00756 0.01193 1.92804 A3 1.92984 -0.00179 -0.02480 -0.00864 -0.03349 1.89635 A4 1.92457 -0.00038 0.00698 -0.00097 0.00585 1.93041 A5 1.89240 0.00077 0.00601 0.00487 0.01078 1.90318 A6 1.89816 0.00045 0.00070 0.00660 0.00718 1.90534 A7 1.92434 -0.00108 0.01801 -0.00403 0.01310 1.93744 A8 1.84869 0.00114 -0.00681 -0.00438 -0.01043 1.83826 A9 1.94423 0.00430 0.01815 0.05175 0.06921 2.01344 A10 1.83597 0.00155 -0.00230 -0.01554 -0.01859 1.81738 A11 1.87352 0.00196 0.01600 -0.01214 0.00159 1.87510 A12 2.03354 -0.00797 -0.04081 -0.01915 -0.06035 1.97319 A13 1.91885 0.00007 -0.00128 0.00006 -0.00122 1.91763 A14 1.91990 0.00008 -0.00102 0.00151 0.00049 1.92038 A15 1.89540 0.00009 -0.00414 0.00060 -0.00354 1.89185 A16 1.92154 0.00028 -0.00023 0.00350 0.00325 1.92479 A17 1.90351 -0.00034 0.00434 -0.00426 0.00007 1.90358 A18 1.90430 -0.00019 0.00238 -0.00152 0.00086 1.90515 A19 1.91169 0.00053 0.00151 0.00042 0.00178 1.91347 A20 1.92246 0.00067 0.00227 0.00764 0.00996 1.93242 A21 1.91276 -0.00185 -0.01205 -0.01663 -0.02873 1.88403 A22 1.92509 -0.00023 0.00478 0.00047 0.00518 1.93027 A23 1.89558 0.00030 0.00009 0.00202 0.00201 1.89760 A24 1.89595 0.00056 0.00331 0.00586 0.00915 1.90510 A25 1.94149 -0.00040 -0.02718 0.00072 -0.02719 1.91429 A26 1.89784 0.00022 0.02462 0.00291 0.02773 1.92557 A27 1.91960 0.00011 -0.00922 -0.00268 -0.01367 1.90592 A28 1.87264 0.00037 0.00594 0.00189 0.00851 1.88115 A29 1.91843 -0.00020 -0.01292 -0.00632 -0.02023 1.89821 A30 1.91305 -0.00009 0.02137 0.00379 0.02528 1.93832 A31 1.99918 -0.00073 0.01100 0.01354 0.02453 2.02371 D1 1.06549 0.00017 -0.05522 0.04097 -0.01392 1.05157 D2 3.12404 0.00052 -0.04831 0.04551 -0.00286 3.12117 D3 -1.06422 0.00061 -0.01286 0.05032 0.03722 -1.02700 D4 -3.13263 -0.00026 -0.05792 0.02728 -0.03036 3.12020 D5 -1.07408 0.00009 -0.05101 0.03182 -0.01929 -1.09338 D6 1.02085 0.00019 -0.01555 0.03663 0.02079 1.04164 D7 -1.03964 0.00000 -0.04566 0.03277 -0.01255 -1.05219 D8 1.01890 0.00035 -0.03875 0.03731 -0.00148 1.01742 D9 3.11383 0.00045 -0.00330 0.04213 0.03860 -3.13075 D10 1.11027 0.00019 0.09026 -0.03148 0.05881 1.16908 D11 -0.96344 -0.00008 0.07199 -0.03659 0.03565 -0.92780 D12 -3.04253 -0.00008 0.04997 -0.03872 0.01173 -3.03079 D13 -3.13474 0.00018 0.10657 -0.04510 0.06074 -3.07400 D14 1.07473 -0.00009 0.08830 -0.05021 0.03757 1.11230 D15 -1.00436 -0.00008 0.06628 -0.05234 0.01366 -0.99070 D16 -1.06250 -0.00088 0.10084 -0.08272 0.01815 -1.04435 D17 -3.13621 -0.00115 0.08257 -0.08783 -0.00502 -3.14123 D18 1.06789 -0.00115 0.06055 -0.08996 -0.02893 1.03896 D19 -1.61246 0.00548 0.16225 0.37078 0.53469 -1.07778 D20 2.56249 0.00298 0.12026 0.35263 0.47207 3.03455 D21 0.51073 0.00446 0.13655 0.39297 0.52869 1.03942 D22 1.04319 0.00019 0.00757 0.00829 0.01606 1.05925 D23 -3.13835 0.00005 -0.00776 0.01187 0.00416 -3.13419 D24 -1.05581 -0.00003 -0.00805 0.00751 -0.00079 -1.05660 D25 3.13415 0.00012 0.00612 0.00623 0.01255 -3.13649 D26 -1.04739 -0.00002 -0.00920 0.00981 0.00065 -1.04674 D27 1.03516 -0.00009 -0.00950 0.00544 -0.00430 1.03085 D28 -1.04950 0.00014 0.00986 0.00700 0.01707 -1.03244 D29 1.05214 0.00000 -0.00546 0.01058 0.00517 1.05731 D30 3.13469 -0.00007 -0.00576 0.00622 0.00022 3.13491 D31 1.07955 -0.00004 -0.02158 0.02223 0.00072 1.08027 D32 -1.06379 0.00051 0.02837 0.02732 0.05554 -1.00825 D33 -3.11795 0.00024 0.01595 0.02651 0.04237 -3.07558 D34 -3.11580 -0.00031 -0.02686 0.01415 -0.01256 -3.12836 D35 1.02405 0.00025 0.02309 0.01924 0.04226 1.06630 D36 -1.03011 -0.00003 0.01068 0.01842 0.02909 -1.00102 D37 -1.02161 -0.00009 -0.01914 0.01931 0.00033 -1.02128 D38 3.11824 0.00046 0.03082 0.02439 0.05515 -3.10980 D39 1.06408 0.00019 0.01840 0.02358 0.04198 1.10606 Item Value Threshold Converged? Maximum Force 0.007966 0.000450 NO RMS Force 0.001614 0.000300 NO Maximum Displacement 0.552578 0.001800 NO RMS Displacement 0.078808 0.001200 NO Predicted change in Energy=-6.257600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113608 0.824077 -0.603605 2 1 0 1.900227 0.943960 0.145225 3 1 0 1.532668 0.326910 -1.478461 4 1 0 0.695856 1.794009 -0.876629 5 6 0 -0.556037 0.641344 1.233697 6 1 0 -1.062945 1.548071 0.868440 7 1 0 -1.278889 -0.084789 1.616260 8 6 0 -1.096330 -0.202411 -1.022186 9 1 0 -0.696646 -0.686573 -1.913038 10 1 0 -1.874932 -0.824399 -0.580101 11 1 0 -1.496324 0.778595 -1.278115 12 6 0 0.607043 -1.370321 0.366212 13 1 0 1.362710 -1.196660 1.132881 14 1 0 -0.190691 -1.992646 0.772432 15 1 0 1.049720 -1.839499 -0.512220 16 7 0 0.027371 -0.035216 -0.025422 17 8 0 0.360867 0.842319 2.196080 18 1 0 1.117596 1.399549 1.952216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092651 0.000000 3 H 1.090027 1.775445 0.000000 4 H 1.090792 1.793677 1.792995 0.000000 5 C 2.489334 2.703624 3.437638 2.710968 0.000000 6 H 2.725521 3.109401 3.706262 2.489805 1.101146 7 H 3.387902 3.650897 4.201386 3.693778 1.093681 8 C 2.472390 3.414142 2.720293 2.686784 2.468369 9 H 2.696980 3.693079 2.487136 3.027621 3.418344 10 H 3.413121 4.231431 3.707330 3.681431 2.679131 11 H 2.696067 3.686434 3.069031 2.449063 2.685549 12 C 2.452047 2.660274 2.672114 3.400812 2.480338 13 H 2.675970 2.417984 3.028079 3.664277 2.658950 14 H 3.395379 3.659095 3.662898 4.224230 2.698915 15 H 2.665908 2.983829 2.420782 3.668840 3.432384 16 N 1.500864 2.120258 2.123293 2.125439 1.543852 17 O 2.899170 2.566313 3.891145 3.234111 1.344353 18 H 2.619810 2.021210 3.618340 2.887184 1.972864 6 7 8 9 10 6 H 0.000000 7 H 1.808895 0.000000 8 C 2.576775 2.647369 0.000000 9 H 3.586702 3.627272 1.089852 0.000000 10 H 2.895895 2.392967 1.090197 1.784398 0.000000 11 H 2.321122 3.028220 1.089893 1.785869 1.788898 12 C 3.399721 2.602297 2.488602 2.713319 2.711777 13 H 3.672504 2.906538 3.417561 3.711976 3.681741 14 H 3.647838 2.352901 2.691798 3.028790 2.455771 15 H 4.224359 3.609966 2.746935 2.518199 3.096551 16 N 2.120042 2.098546 1.511356 2.124044 2.132893 17 O 2.070738 1.970918 3.684036 4.510066 3.934962 18 H 2.439547 2.838885 4.039160 4.752218 4.507083 11 12 13 14 15 11 H 0.000000 12 C 3.427215 0.000000 13 H 4.229493 1.090401 0.000000 14 H 3.686352 1.090267 1.782294 0.000000 15 H 3.731401 1.089832 1.793757 1.792318 0.000000 16 N 2.133817 1.507282 2.115124 2.125006 2.130165 17 O 3.939955 2.881804 2.508290 3.219941 3.873184 18 H 4.201571 3.232375 2.733440 3.822367 4.070563 16 17 18 16 N 0.000000 17 O 2.411713 0.000000 18 H 2.675480 0.970883 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.391184 1.208185 -0.903532 2 1 0 -0.480423 1.822999 -0.666483 3 1 0 1.293767 1.793018 -0.726127 4 1 0 0.349716 0.871169 -1.940126 5 6 0 -0.891734 -0.810542 -0.213858 6 1 0 -0.808955 -1.216449 -1.234108 7 1 0 -0.827959 -1.608100 0.531776 8 6 0 1.573678 -0.880958 -0.312006 9 1 0 2.489468 -0.311541 -0.154307 10 1 0 1.554527 -1.743889 0.353962 11 1 0 1.509192 -1.204009 -1.350922 12 6 0 0.438103 0.477610 1.436680 13 1 0 -0.464231 1.059242 1.627653 14 1 0 0.455174 -0.396552 2.088010 15 1 0 1.328900 1.086705 1.589057 16 7 0 0.396229 0.012474 0.003574 17 8 0 -2.012031 -0.111655 0.038681 18 1 0 -2.143914 0.687566 -0.496545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380284 2.7153121 2.6871223 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9183324083 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999590 0.021194 -0.001010 -0.019208 Ang= 3.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.387845211 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0094 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 0.000722465 0.000364373 0.000225733 2 1 -0.000043986 -0.000320674 -0.002982196 3 1 -0.000369601 0.000948422 -0.000528078 4 1 0.000413696 0.000052803 -0.000804956 5 6 -0.013702401 0.001868835 -0.010504924 6 1 0.001476175 -0.001243200 0.000339223 7 1 -0.002507080 0.004375598 0.000637443 8 6 0.004520755 -0.001592352 0.000634985 9 1 -0.000591352 -0.000126835 -0.000537174 10 1 -0.000011950 -0.000036433 0.000371962 11 1 0.000023570 0.000298476 -0.000045695 12 6 0.000233085 -0.000122794 0.000690143 13 1 -0.000764488 -0.001244235 -0.000547191 14 1 0.000185383 -0.000707794 -0.000693823 15 1 -0.000362455 -0.000201370 -0.000090634 16 7 -0.000465209 -0.002732288 -0.004011227 17 8 0.021015306 -0.004790666 0.017383088 18 1 -0.009771914 0.005210135 0.000463321 ------------------------------------------------------------------- Cartesian Forces: Max 0.021015306 RMS 0.004878038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020514937 RMS 0.003087502 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.18D-03 DEPred=-6.26D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 8.4853D-01 2.7519D+00 Trust test= 1.15D+00 RLast= 9.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00244 0.00245 0.00253 0.00365 Eigenvalues --- 0.04591 0.04882 0.04993 0.05507 0.05784 Eigenvalues --- 0.05801 0.05869 0.05883 0.05953 0.05968 Eigenvalues --- 0.06583 0.11372 0.13885 0.14267 0.14639 Eigenvalues --- 0.15692 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16259 0.16722 Eigenvalues --- 0.23535 0.30386 0.31409 0.31462 0.32145 Eigenvalues --- 0.34776 0.34792 0.34792 0.34793 0.34793 Eigenvalues --- 0.34794 0.34795 0.34795 0.34798 0.34819 Eigenvalues --- 0.34963 0.54135 0.71557 RFO step: Lambda=-3.91892931D-03 EMin= 1.71777171D-03 Quartic linear search produced a step of 0.33736. Iteration 1 RMS(Cart)= 0.03174864 RMS(Int)= 0.04163046 Iteration 2 RMS(Cart)= 0.03324743 RMS(Int)= 0.00549898 Iteration 3 RMS(Cart)= 0.00489569 RMS(Int)= 0.00018825 Iteration 4 RMS(Cart)= 0.00008258 RMS(Int)= 0.00016648 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06481 -0.00211 0.00226 -0.00094 0.00131 2.06612 R2 2.05985 -0.00014 0.00020 0.00011 0.00032 2.06017 R3 2.06130 0.00008 0.00028 0.00046 0.00074 2.06204 R4 2.83622 0.00269 -0.00715 -0.00122 -0.00837 2.82785 R5 2.08086 -0.00181 0.00297 -0.00211 0.00087 2.08173 R6 2.06676 -0.00103 0.00049 -0.00118 -0.00068 2.06608 R7 2.91746 0.01047 0.00696 0.02528 0.03225 2.94970 R8 2.54046 0.02051 -0.02892 0.01161 -0.01731 2.52315 R9 2.05952 0.00027 0.00020 0.00007 0.00027 2.05979 R10 2.06017 0.00018 -0.00005 0.00014 0.00008 2.06026 R11 2.05960 0.00027 -0.00033 0.00053 0.00020 2.05980 R12 2.85605 -0.00305 -0.00067 -0.00353 -0.00420 2.85185 R13 2.06056 -0.00112 0.00133 -0.00095 0.00038 2.06094 R14 2.06031 0.00002 0.00013 0.00032 0.00045 2.06076 R15 2.05948 0.00001 0.00002 -0.00028 -0.00025 2.05923 R16 2.84835 0.00158 -0.00367 -0.00003 -0.00371 2.84464 R17 1.83470 -0.00473 0.00397 0.00040 0.00437 1.83907 A1 1.90003 -0.00124 -0.00090 0.00077 -0.00014 1.89989 A2 1.92804 -0.00069 0.00403 0.00619 0.01024 1.93828 A3 1.89635 0.00258 -0.01130 -0.00363 -0.01492 1.88144 A4 1.93041 -0.00106 0.00197 -0.00686 -0.00494 1.92547 A5 1.90318 0.00001 0.00364 0.00132 0.00493 1.90811 A6 1.90534 0.00048 0.00242 0.00219 0.00459 1.90993 A7 1.93744 -0.00115 0.00442 -0.00967 -0.00571 1.93173 A8 1.83826 -0.00035 -0.00352 -0.00480 -0.00795 1.83031 A9 2.01344 -0.00262 0.02335 0.00130 0.02440 2.03784 A10 1.81738 -0.00023 -0.00627 0.00190 -0.00460 1.81277 A11 1.87510 -0.00177 0.00054 0.01278 0.01247 1.88757 A12 1.97319 0.00640 -0.02036 -0.00214 -0.02254 1.95064 A13 1.91763 -0.00021 -0.00041 -0.00170 -0.00211 1.91552 A14 1.92038 -0.00035 0.00016 -0.00226 -0.00210 1.91829 A15 1.89185 0.00130 -0.00119 0.00433 0.00314 1.89499 A16 1.92479 0.00022 0.00110 -0.00164 -0.00054 1.92424 A17 1.90358 -0.00063 0.00002 0.00089 0.00091 1.90449 A18 1.90515 -0.00031 0.00029 0.00052 0.00081 1.90596 A19 1.91347 -0.00065 0.00060 0.00067 0.00124 1.91471 A20 1.93242 -0.00037 0.00336 0.00121 0.00459 1.93701 A21 1.88403 0.00170 -0.00969 0.00395 -0.00575 1.87828 A22 1.93027 -0.00064 0.00175 -0.00467 -0.00294 1.92734 A23 1.89760 0.00048 0.00068 0.00125 0.00190 1.89950 A24 1.90510 -0.00046 0.00309 -0.00222 0.00086 1.90597 A25 1.91429 0.00150 -0.00917 0.00346 -0.00590 1.90839 A26 1.92557 -0.00163 0.00935 -0.00167 0.00774 1.93330 A27 1.90592 0.00096 -0.00461 0.00435 -0.00066 1.90526 A28 1.88115 0.00021 0.00287 -0.00208 0.00095 1.88210 A29 1.89821 0.00003 -0.00682 0.00249 -0.00454 1.89366 A30 1.93832 -0.00103 0.00853 -0.00648 0.00207 1.94040 A31 2.02371 -0.00710 0.00828 -0.03032 -0.02204 2.00168 D1 1.05157 0.00114 -0.00470 0.03469 0.03005 1.08162 D2 3.12117 0.00132 -0.00097 0.03326 0.03227 -3.12975 D3 -1.02700 -0.00038 0.01256 0.02697 0.03946 -0.98754 D4 3.12020 0.00113 -0.01024 0.03429 0.02410 -3.13888 D5 -1.09338 0.00132 -0.00651 0.03285 0.02631 -1.06706 D6 1.04164 -0.00038 0.00701 0.02656 0.03351 1.07515 D7 -1.05219 0.00013 -0.00423 0.02805 0.02391 -1.02828 D8 1.01742 0.00032 -0.00050 0.02662 0.02612 1.04354 D9 -3.13075 -0.00138 0.01302 0.02033 0.03332 -3.09743 D10 1.16908 -0.00057 0.01984 -0.00876 0.01111 1.18019 D11 -0.92780 0.00040 0.01203 -0.00750 0.00461 -0.92319 D12 -3.03079 0.00150 0.00396 0.00008 0.00416 -3.02663 D13 -3.07400 -0.00211 0.02049 -0.02078 -0.00051 -3.07451 D14 1.11230 -0.00113 0.01268 -0.01952 -0.00701 1.10529 D15 -0.99070 -0.00003 0.00461 -0.01195 -0.00745 -0.99815 D16 -1.04435 -0.00122 0.00612 -0.00545 0.00071 -1.04364 D17 -3.14123 -0.00024 -0.00169 -0.00419 -0.00579 3.13616 D18 1.03896 0.00086 -0.00976 0.00338 -0.00624 1.03272 D19 -1.07778 0.00260 0.18038 0.24708 0.42818 -0.64959 D20 3.03455 0.00735 0.15926 0.24877 0.40765 -2.84098 D21 1.03942 0.00527 0.17836 0.23984 0.41786 1.45727 D22 1.05925 -0.00047 0.00542 -0.00223 0.00323 1.06248 D23 -3.13419 0.00054 0.00141 -0.00027 0.00115 -3.13304 D24 -1.05660 0.00011 -0.00027 -0.00228 -0.00260 -1.05919 D25 -3.13649 -0.00033 0.00423 -0.00122 0.00306 -3.13343 D26 -1.04674 0.00068 0.00022 0.00074 0.00097 -1.04576 D27 1.03085 0.00024 -0.00145 -0.00127 -0.00277 1.02808 D28 -1.03244 -0.00063 0.00576 -0.00236 0.00344 -1.02899 D29 1.05731 0.00037 0.00174 -0.00040 0.00136 1.05867 D30 3.13491 -0.00006 0.00007 -0.00241 -0.00239 3.13251 D31 1.08027 0.00158 0.00024 0.00630 0.00657 1.08684 D32 -1.00825 -0.00082 0.01874 -0.00193 0.01676 -0.99149 D33 -3.07558 -0.00048 0.01429 0.00292 0.01719 -3.05838 D34 -3.12836 0.00204 -0.00424 0.01004 0.00585 -3.12251 D35 1.06630 -0.00036 0.01426 0.00181 0.01604 1.08234 D36 -1.00102 -0.00002 0.00981 0.00666 0.01647 -0.98455 D37 -1.02128 0.00128 0.00011 0.00378 0.00394 -1.01733 D38 -3.10980 -0.00113 0.01860 -0.00445 0.01413 -3.09567 D39 1.10606 -0.00078 0.01416 0.00040 0.01457 1.12063 Item Value Threshold Converged? Maximum Force 0.020515 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.388208 0.001800 NO RMS Displacement 0.063585 0.001200 NO Predicted change in Energy=-4.851203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125137 0.802397 -0.614754 2 1 0 1.924094 0.871761 0.128389 3 1 0 1.519083 0.324747 -1.512073 4 1 0 0.726256 1.789288 -0.854797 5 6 0 -0.530185 0.637791 1.244257 6 1 0 -1.035667 1.546031 0.879395 7 1 0 -1.258654 -0.082569 1.626047 8 6 0 -1.098616 -0.202033 -1.020383 9 1 0 -0.717337 -0.688118 -1.918399 10 1 0 -1.878226 -0.817572 -0.571004 11 1 0 -1.492801 0.782963 -1.270372 12 6 0 0.607404 -1.386069 0.347949 13 1 0 1.360181 -1.214116 1.118123 14 1 0 -0.193708 -2.007761 0.749100 15 1 0 1.048680 -1.854846 -0.531236 16 7 0 0.036837 -0.047702 -0.038337 17 8 0 0.413562 0.807150 2.173453 18 1 0 0.958832 1.604980 2.058306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093346 0.000000 3 H 1.090194 1.776056 0.000000 4 H 1.091183 1.800923 1.790382 0.000000 5 C 2.494616 2.706176 3.448891 2.703815 0.000000 6 H 2.730302 3.127112 3.706400 2.484143 1.101606 7 H 3.389220 3.644668 4.210644 3.687587 1.093320 8 C 2.473558 3.407269 2.715069 2.706092 2.481332 9 H 2.704780 3.687781 2.488488 3.058226 3.434451 10 H 3.412683 4.219080 3.705700 3.695888 2.688953 11 H 2.698854 3.693182 3.056113 2.471762 2.696491 12 C 2.446268 2.622914 2.686583 3.397589 2.488672 13 H 2.669163 2.376648 3.051439 3.648932 2.649331 14 H 3.390639 3.627949 3.672485 4.223315 2.712442 15 H 2.659654 2.938681 2.435969 3.672650 3.443607 16 N 1.496436 2.105932 2.123127 2.125190 1.560917 17 O 2.877579 2.543259 3.877884 3.198854 1.335195 18 H 2.795899 2.279017 3.834121 2.928178 1.953280 6 7 8 9 10 6 H 0.000000 7 H 1.805422 0.000000 8 C 2.582410 2.653954 0.000000 9 H 3.594496 3.636318 1.089993 0.000000 10 H 2.898307 2.398151 1.090240 1.783226 0.000000 11 H 2.326530 3.032031 1.089997 1.784758 1.788682 12 C 3.402841 2.610521 2.486921 2.716323 2.710354 13 H 3.662716 2.897703 3.412214 3.716615 3.673919 14 H 3.654491 2.368439 2.685253 3.021787 2.448842 15 H 4.230879 3.621964 2.753531 2.530671 3.105527 16 N 2.128962 2.109427 1.509134 2.124511 2.131643 17 O 2.078652 1.971690 3.675012 4.500890 3.927347 18 H 2.317613 2.819914 4.120280 4.886924 4.564091 11 12 13 14 15 11 H 0.000000 12 C 3.425569 0.000000 13 H 4.222883 1.090601 0.000000 14 H 3.681583 1.090506 1.783430 0.000000 15 H 3.736775 1.089698 1.796651 1.790578 0.000000 16 N 2.132536 1.505321 2.109304 2.124862 2.128978 17 O 3.936335 2.860114 2.468871 3.212674 3.847718 18 H 4.215010 3.463409 2.998721 4.011765 4.322522 16 17 18 16 N 0.000000 17 O 2.400980 0.000000 18 H 2.824419 0.973196 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384840 1.125849 -1.003008 2 1 0 -0.468115 1.769787 -0.772316 3 1 0 1.301393 1.709106 -0.912090 4 1 0 0.299922 0.707510 -2.007230 5 6 0 -0.906970 -0.822982 -0.133298 6 1 0 -0.828253 -1.317618 -1.114458 7 1 0 -0.832734 -1.555144 0.675266 8 6 0 1.570171 -0.909831 -0.248364 9 1 0 2.493063 -0.338269 -0.150020 10 1 0 1.553096 -1.711910 0.489878 11 1 0 1.494043 -1.321625 -1.254706 12 6 0 0.457974 0.600128 1.384982 13 1 0 -0.449800 1.186529 1.531578 14 1 0 0.490974 -0.213856 2.109926 15 1 0 1.345530 1.225884 1.475061 16 7 0 0.403410 0.014756 -0.000786 17 8 0 -1.994460 -0.077918 0.078814 18 1 0 -2.303395 0.420673 -0.697766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5466039 2.7144241 2.6887428 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.8705802328 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.37D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998994 0.044539 -0.005104 0.000746 Ang= 5.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392175029 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0094 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 0.003581098 0.000026106 0.001064763 2 1 -0.000904264 0.001497463 -0.002887855 3 1 -0.000747403 0.000624643 -0.000668859 4 1 0.000450180 0.000014537 -0.000530274 5 6 -0.019021900 -0.002729650 -0.016769165 6 1 0.002643597 -0.001504620 0.002398166 7 1 -0.002115504 0.002536013 -0.000303059 8 6 0.004306618 -0.001551461 0.000697717 9 1 -0.000427469 -0.000116135 -0.000427800 10 1 -0.000098623 0.000038591 0.000404301 11 1 0.000005732 0.000367228 -0.000136158 12 6 -0.000215705 0.000040406 0.001409230 13 1 -0.000495101 -0.001704778 -0.000874484 14 1 0.000105026 -0.000552840 -0.000704450 15 1 -0.000028111 -0.000151641 -0.000141622 16 7 -0.004211458 -0.001086884 -0.002368442 17 8 0.024594365 0.006372226 0.019477260 18 1 -0.007421079 -0.002119204 0.000360729 ------------------------------------------------------------------- Cartesian Forces: Max 0.024594365 RMS 0.005840087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026485714 RMS 0.003333031 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.33D-03 DEPred=-4.85D-03 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2011D+00 Trust test= 8.93D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00245 0.00249 0.00271 0.00680 Eigenvalues --- 0.04503 0.04837 0.04894 0.05629 0.05759 Eigenvalues --- 0.05789 0.05804 0.05862 0.05977 0.06101 Eigenvalues --- 0.06429 0.10962 0.13840 0.14259 0.14452 Eigenvalues --- 0.14907 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16118 0.16579 Eigenvalues --- 0.23629 0.30897 0.31414 0.31486 0.32287 Eigenvalues --- 0.34734 0.34792 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34795 0.34798 0.34802 0.34857 Eigenvalues --- 0.34953 0.42961 0.56513 RFO step: Lambda=-3.56436588D-03 EMin= 2.39102722D-03 Quartic linear search produced a step of 0.37654. Iteration 1 RMS(Cart)= 0.03881934 RMS(Int)= 0.00332276 Iteration 2 RMS(Cart)= 0.00313588 RMS(Int)= 0.00006731 Iteration 3 RMS(Cart)= 0.00002761 RMS(Int)= 0.00006106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06612 -0.00253 0.00049 -0.00594 -0.00544 2.06068 R2 2.06017 0.00000 0.00012 0.00049 0.00061 2.06078 R3 2.06204 -0.00003 0.00028 -0.00004 0.00024 2.06228 R4 2.82785 0.00412 -0.00315 0.01056 0.00741 2.83527 R5 2.08173 -0.00325 0.00033 -0.01237 -0.01204 2.06969 R6 2.06608 -0.00036 -0.00026 -0.00095 -0.00120 2.06487 R7 2.94970 0.00585 0.01214 0.01154 0.02369 2.97339 R8 2.52315 0.02649 -0.00652 0.07370 0.06718 2.59033 R9 2.05979 0.00025 0.00010 0.00059 0.00069 2.06047 R10 2.06026 0.00022 0.00003 0.00051 0.00054 2.06080 R11 2.05980 0.00036 0.00007 0.00117 0.00124 2.06104 R12 2.85185 -0.00307 -0.00158 -0.00920 -0.01078 2.84107 R13 2.06094 -0.00123 0.00014 -0.00272 -0.00258 2.05836 R14 2.06076 -0.00003 0.00017 0.00010 0.00027 2.06103 R15 2.05923 0.00017 -0.00010 0.00054 0.00044 2.05967 R16 2.84464 0.00178 -0.00140 0.00339 0.00200 2.84664 R17 1.83907 -0.00594 0.00165 -0.00960 -0.00796 1.83112 A1 1.89989 -0.00068 -0.00005 0.01018 0.01007 1.90996 A2 1.93828 -0.00148 0.00386 -0.00568 -0.00182 1.93646 A3 1.88144 0.00345 -0.00562 0.01560 0.00996 1.89140 A4 1.92547 -0.00075 -0.00186 -0.01339 -0.01529 1.91018 A5 1.90811 -0.00054 0.00186 -0.00267 -0.00087 1.90724 A6 1.90993 0.00010 0.00173 -0.00331 -0.00160 1.90833 A7 1.93173 -0.00065 -0.00215 -0.01404 -0.01616 1.91557 A8 1.83031 0.00045 -0.00299 0.00726 0.00401 1.83431 A9 2.03784 -0.00374 0.00919 -0.03250 -0.02348 2.01436 A10 1.81277 -0.00046 -0.00173 0.01624 0.01448 1.82725 A11 1.88757 -0.00015 0.00469 0.03354 0.03825 1.92582 A12 1.95064 0.00496 -0.00849 -0.00648 -0.01515 1.93550 A13 1.91552 -0.00009 -0.00079 -0.00026 -0.00106 1.91446 A14 1.91829 -0.00028 -0.00079 -0.00214 -0.00293 1.91535 A15 1.89499 0.00097 0.00118 0.00647 0.00764 1.90263 A16 1.92424 0.00017 -0.00020 -0.00172 -0.00193 1.92232 A17 1.90449 -0.00054 0.00034 -0.00146 -0.00112 1.90337 A18 1.90596 -0.00021 0.00030 -0.00075 -0.00045 1.90551 A19 1.91471 -0.00071 0.00047 0.00191 0.00230 1.91701 A20 1.93701 -0.00083 0.00173 -0.00493 -0.00319 1.93382 A21 1.87828 0.00245 -0.00217 0.01704 0.01484 1.89312 A22 1.92734 -0.00047 -0.00111 -0.00859 -0.00972 1.91761 A23 1.89950 0.00022 0.00072 0.00107 0.00174 1.90124 A24 1.90597 -0.00057 0.00033 -0.00578 -0.00545 1.90051 A25 1.90839 0.00054 -0.00222 0.00586 0.00355 1.91194 A26 1.93330 -0.00125 0.00291 -0.01116 -0.00821 1.92509 A27 1.90526 0.00126 -0.00025 0.01340 0.01298 1.91824 A28 1.88210 0.00075 0.00036 0.00457 0.00498 1.88708 A29 1.89366 0.00007 -0.00171 0.00931 0.00753 1.90119 A30 1.94040 -0.00134 0.00078 -0.02136 -0.02054 1.91986 A31 2.00168 -0.00563 -0.00830 -0.04863 -0.05693 1.94475 D1 1.08162 0.00011 0.01132 -0.00534 0.00599 1.08761 D2 -3.12975 0.00061 0.01215 -0.00284 0.00932 -3.12043 D3 -0.98754 -0.00104 0.01486 -0.02795 -0.01314 -1.00068 D4 -3.13888 0.00097 0.00908 0.01424 0.02334 -3.11554 D5 -1.06706 0.00147 0.00991 0.01674 0.02667 -1.04039 D6 1.07515 -0.00018 0.01262 -0.00837 0.00421 1.07936 D7 -1.02828 -0.00023 0.00900 -0.00593 0.00311 -1.02517 D8 1.04354 0.00027 0.00984 -0.00343 0.00644 1.04998 D9 -3.09743 -0.00138 0.01255 -0.02854 -0.01602 -3.11346 D10 1.18019 -0.00117 0.00418 -0.07000 -0.06578 1.11441 D11 -0.92319 -0.00043 0.00173 -0.06264 -0.06090 -0.98409 D12 -3.02663 0.00071 0.00157 -0.04499 -0.04342 -3.07006 D13 -3.07451 -0.00190 -0.00019 -0.07587 -0.07603 3.13264 D14 1.10529 -0.00116 -0.00264 -0.06852 -0.07115 1.03414 D15 -0.99815 -0.00002 -0.00281 -0.05086 -0.05368 -1.05183 D16 -1.04364 0.00002 0.00027 -0.03027 -0.03000 -1.07364 D17 3.13616 0.00076 -0.00218 -0.02291 -0.02512 3.11104 D18 1.03272 0.00189 -0.00235 -0.00526 -0.00765 1.02508 D19 -0.64959 0.00026 0.16123 0.04328 0.20431 -0.44528 D20 -2.84098 0.00412 0.15350 0.05847 0.21202 -2.62896 D21 1.45727 0.00211 0.15734 0.02295 0.18043 1.63771 D22 1.06248 -0.00012 0.00122 0.00808 0.00938 1.07186 D23 -3.13304 0.00028 0.00043 0.01153 0.01195 -3.12109 D24 -1.05919 0.00005 -0.00098 0.01331 0.01226 -1.04693 D25 -3.13343 0.00003 0.00115 0.01072 0.01195 -3.12148 D26 -1.04576 0.00042 0.00037 0.01417 0.01453 -1.03124 D27 1.02808 0.00019 -0.00104 0.01595 0.01484 1.04292 D28 -1.02899 -0.00023 0.00130 0.00727 0.00865 -1.02035 D29 1.05867 0.00017 0.00051 0.01072 0.01122 1.06989 D30 3.13251 -0.00006 -0.00090 0.01250 0.01153 -3.13914 D31 1.08684 0.00096 0.00247 0.02116 0.02367 1.11051 D32 -0.99149 -0.00046 0.00631 0.00093 0.00718 -0.98432 D33 -3.05838 -0.00064 0.00647 0.00216 0.00859 -3.04980 D34 -3.12251 0.00161 0.00220 0.03363 0.03591 -3.08660 D35 1.08234 0.00019 0.00604 0.01341 0.01942 1.10176 D36 -0.98455 0.00002 0.00620 0.01464 0.02083 -0.96372 D37 -1.01733 0.00083 0.00148 0.02033 0.02189 -0.99545 D38 -3.09567 -0.00059 0.00532 0.00011 0.00539 -3.09027 D39 1.12063 -0.00076 0.00549 0.00133 0.00680 1.12743 Item Value Threshold Converged? Maximum Force 0.026486 0.000450 NO RMS Force 0.003333 0.000300 NO Maximum Displacement 0.164171 0.001800 NO RMS Displacement 0.040065 0.001200 NO Predicted change in Energy=-2.439383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125438 0.804483 -0.631478 2 1 0 1.936166 0.886979 0.093111 3 1 0 1.498444 0.332618 -1.541116 4 1 0 0.716676 1.787041 -0.873244 5 6 0 -0.524096 0.643438 1.255203 6 1 0 -0.978566 1.575224 0.901982 7 1 0 -1.302520 -0.034418 1.613708 8 6 0 -1.084767 -0.217644 -1.014555 9 1 0 -0.710170 -0.716867 -1.908608 10 1 0 -1.866095 -0.824072 -0.555184 11 1 0 -1.478296 0.764657 -1.278651 12 6 0 0.605464 -1.397568 0.338041 13 1 0 1.356037 -1.255053 1.114420 14 1 0 -0.203213 -2.024432 0.715667 15 1 0 1.046521 -1.855328 -0.547325 16 7 0 0.045251 -0.050494 -0.037101 17 8 0 0.454826 0.788956 2.203612 18 1 0 0.877775 1.658801 2.145182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090465 0.000000 3 H 1.090519 1.780341 0.000000 4 H 1.091310 1.797528 1.781168 0.000000 5 C 2.511267 2.731787 3.465066 2.716180 0.000000 6 H 2.715212 3.102195 3.694371 2.463766 1.095232 7 H 3.411685 3.694628 4.234741 3.685078 1.092684 8 C 2.465055 3.401934 2.693146 2.698876 2.491509 9 H 2.704630 3.685416 2.472740 3.062258 3.448877 10 H 3.406946 4.219617 3.691899 3.686432 2.689246 11 H 2.683254 3.681745 3.019359 2.455103 2.710278 12 C 2.461578 2.655167 2.705954 3.409004 2.506551 13 H 2.709801 2.442933 3.097233 3.689705 2.675628 14 H 3.403362 3.666174 3.680271 4.230622 2.740729 15 H 2.662312 2.953282 2.445193 3.671768 3.458291 16 N 1.500358 2.114562 2.126173 2.127554 1.573451 17 O 2.913365 2.580347 3.914125 3.245271 1.370745 18 H 2.915653 2.434521 3.966457 3.025440 1.946347 6 7 8 9 10 6 H 0.000000 7 H 1.789538 0.000000 8 C 2.626551 2.643626 0.000000 9 H 3.636638 3.636389 1.090356 0.000000 10 H 2.944089 2.375976 1.090528 1.783091 0.000000 11 H 2.379477 3.005854 1.090655 1.783755 1.788255 12 C 3.415358 2.669440 2.465485 2.691036 2.689861 13 H 3.675047 2.967687 3.400923 3.701020 3.654511 14 H 3.686924 2.444403 2.652412 2.975491 2.412696 15 H 4.239122 3.674748 2.728132 2.497028 3.089803 16 N 2.138466 2.131177 1.503428 2.125383 2.126047 17 O 2.089754 2.028348 3.706776 4.531564 3.949618 18 H 2.235740 2.811253 4.166120 4.959695 4.580989 11 12 13 14 15 11 H 0.000000 12 C 3.410420 0.000000 13 H 4.223679 1.089236 0.000000 14 H 3.658164 1.090651 1.783875 0.000000 15 H 3.711316 1.089930 1.793746 1.784820 0.000000 16 N 2.127702 1.506379 2.120170 2.127163 2.126099 17 O 3.982927 2.878182 2.485255 3.249945 3.861346 18 H 4.251258 3.561081 3.127578 4.096126 4.430256 16 17 18 16 N 0.000000 17 O 2.427596 0.000000 18 H 2.894329 0.968985 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406830 1.453881 -0.416522 2 1 0 -0.433057 1.953652 0.067143 3 1 0 1.339383 1.920255 -0.097034 4 1 0 0.323885 1.514512 -1.502985 5 6 0 -0.921841 -0.675869 -0.489067 6 1 0 -0.875899 -0.635911 -1.582606 7 1 0 -0.836583 -1.712240 -0.153475 8 6 0 1.566048 -0.712219 -0.618321 9 1 0 2.494772 -0.259067 -0.270469 10 1 0 1.533238 -1.759948 -0.317592 11 1 0 1.500476 -0.630895 -1.703961 12 6 0 0.478929 -0.084616 1.503684 13 1 0 -0.419452 0.365884 1.923679 14 1 0 0.533001 -1.136286 1.787562 15 1 0 1.371218 0.438313 1.847652 16 7 0 0.404623 0.013173 0.002321 17 8 0 -2.020037 -0.080952 0.075719 18 1 0 -2.382846 0.610072 -0.498552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5427232 2.6651137 2.6551025 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.4194359439 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973927 -0.226794 -0.002820 0.004668 Ang= -26.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394319355 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0097 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 0.001832405 -0.000261617 0.000339220 2 1 -0.000266699 0.000873588 -0.000862221 3 1 -0.000296911 -0.000438751 0.000220142 4 1 -0.000013151 0.000063901 0.000443646 5 6 0.001603957 -0.001333546 -0.005324531 6 1 0.001423574 0.000518049 0.000748826 7 1 0.001826044 -0.000352368 0.001592001 8 6 0.000185420 0.000538754 0.000062117 9 1 0.000072530 -0.000017348 0.000111806 10 1 -0.000201382 0.000077098 -0.000068112 11 1 -0.000231313 0.000057780 -0.000260304 12 6 0.000625939 -0.000183073 0.001217772 13 1 -0.000031520 -0.000170070 -0.000226125 14 1 -0.000117618 0.000257317 -0.000013095 15 1 0.000268549 0.000195142 -0.000218353 16 7 -0.004140183 0.000706081 0.002769107 17 8 -0.000751154 0.000333360 -0.001590428 18 1 -0.001788484 -0.000864296 0.001058530 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324531 RMS 0.001243709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004476264 RMS 0.000795007 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.14D-03 DEPred=-2.44D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 2.4000D+00 1.2152D+00 Trust test= 8.79D-01 RLast= 4.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00245 0.00249 0.00282 0.00659 Eigenvalues --- 0.04644 0.04873 0.04998 0.05649 0.05764 Eigenvalues --- 0.05785 0.05815 0.05835 0.05874 0.06031 Eigenvalues --- 0.06653 0.10666 0.13721 0.14370 0.14570 Eigenvalues --- 0.14989 0.15957 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16074 0.16522 Eigenvalues --- 0.24065 0.30686 0.31412 0.31461 0.32294 Eigenvalues --- 0.34659 0.34792 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34795 0.34798 0.34801 0.34826 Eigenvalues --- 0.34954 0.44757 0.55839 RFO step: Lambda=-5.80742933D-04 EMin= 2.37982151D-03 Quartic linear search produced a step of 0.02623. Iteration 1 RMS(Cart)= 0.02673985 RMS(Int)= 0.00154954 Iteration 2 RMS(Cart)= 0.00154011 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 -0.00071 -0.00014 -0.00227 -0.00242 2.05827 R2 2.06078 -0.00009 0.00002 -0.00010 -0.00009 2.06069 R3 2.06228 -0.00004 0.00001 -0.00003 -0.00003 2.06225 R4 2.83527 0.00098 0.00019 0.00276 0.00295 2.83822 R5 2.06969 -0.00039 -0.00032 -0.00202 -0.00233 2.06736 R6 2.06487 -0.00056 -0.00003 -0.00128 -0.00131 2.06357 R7 2.97339 -0.00448 0.00062 -0.01019 -0.00957 2.96382 R8 2.59033 -0.00224 0.00176 -0.00550 -0.00374 2.58660 R9 2.06047 -0.00006 0.00002 -0.00009 -0.00007 2.06040 R10 2.06080 0.00007 0.00001 0.00028 0.00029 2.06109 R11 2.06104 0.00020 0.00003 0.00070 0.00073 2.06177 R12 2.84107 0.00016 -0.00028 -0.00077 -0.00105 2.84002 R13 2.05836 -0.00021 -0.00007 -0.00069 -0.00075 2.05760 R14 2.06103 -0.00006 0.00001 -0.00012 -0.00012 2.06092 R15 2.05967 0.00020 0.00001 0.00068 0.00069 2.06036 R16 2.84664 0.00038 0.00005 0.00070 0.00076 2.84740 R17 1.83112 -0.00162 -0.00021 -0.00278 -0.00299 1.82812 A1 1.90996 -0.00009 0.00026 0.00322 0.00348 1.91344 A2 1.93646 -0.00067 -0.00005 -0.00543 -0.00547 1.93099 A3 1.89140 0.00151 0.00026 0.00923 0.00950 1.90089 A4 1.91018 0.00053 -0.00040 0.00126 0.00084 1.91102 A5 1.90724 -0.00093 -0.00002 -0.00482 -0.00485 1.90239 A6 1.90833 -0.00036 -0.00004 -0.00345 -0.00350 1.90483 A7 1.91557 0.00103 -0.00042 0.01449 0.01403 1.92959 A8 1.83431 0.00060 0.00011 0.00925 0.00934 1.84365 A9 2.01436 -0.00132 -0.00062 -0.00628 -0.00692 2.00745 A10 1.82725 -0.00028 0.00038 -0.00290 -0.00255 1.82470 A11 1.92582 -0.00186 0.00100 -0.01526 -0.01428 1.91154 A12 1.93550 0.00208 -0.00040 0.00230 0.00188 1.93738 A13 1.91446 -0.00001 -0.00003 -0.00054 -0.00057 1.91389 A14 1.91535 -0.00009 -0.00008 -0.00118 -0.00125 1.91410 A15 1.90263 -0.00028 0.00020 -0.00177 -0.00157 1.90106 A16 1.92232 -0.00026 -0.00005 -0.00117 -0.00123 1.92109 A17 1.90337 0.00022 -0.00003 0.00168 0.00165 1.90501 A18 1.90551 0.00042 -0.00001 0.00301 0.00300 1.90851 A19 1.91701 0.00008 0.00006 0.00138 0.00144 1.91845 A20 1.93382 -0.00009 -0.00008 -0.00120 -0.00128 1.93254 A21 1.89312 0.00032 0.00039 0.00201 0.00239 1.89551 A22 1.91761 0.00034 -0.00026 0.00183 0.00157 1.91918 A23 1.90124 -0.00036 0.00005 -0.00181 -0.00176 1.89947 A24 1.90051 -0.00030 -0.00014 -0.00227 -0.00242 1.89810 A25 1.91194 0.00049 0.00009 -0.00106 -0.00100 1.91094 A26 1.92509 -0.00036 -0.00022 0.00139 0.00118 1.92627 A27 1.91824 -0.00024 0.00034 -0.00333 -0.00302 1.91522 A28 1.88708 0.00002 0.00013 0.00353 0.00367 1.89076 A29 1.90119 -0.00053 0.00020 -0.00669 -0.00651 1.89468 A30 1.91986 0.00062 -0.00054 0.00614 0.00562 1.92547 A31 1.94475 -0.00009 -0.00149 -0.00244 -0.00393 1.94082 D1 1.08761 -0.00036 0.00016 -0.03918 -0.03903 1.04858 D2 -3.12043 -0.00025 0.00024 -0.03465 -0.03441 3.12835 D3 -1.00068 0.00014 -0.00034 -0.02826 -0.02860 -1.02928 D4 -3.11554 -0.00012 0.00061 -0.03267 -0.03206 3.13558 D5 -1.04039 -0.00001 0.00070 -0.02814 -0.02744 -1.06783 D6 1.07936 0.00038 0.00011 -0.02174 -0.02164 1.05772 D7 -1.02517 -0.00025 0.00008 -0.03613 -0.03604 -1.06121 D8 1.04998 -0.00015 0.00017 -0.03160 -0.03142 1.01856 D9 -3.11346 0.00024 -0.00042 -0.02520 -0.02562 -3.13907 D10 1.11441 -0.00033 -0.00173 0.02106 0.01933 1.13374 D11 -0.98409 -0.00019 -0.00160 0.01787 0.01626 -0.96782 D12 -3.07006 -0.00065 -0.00114 0.01226 0.01112 -3.05894 D13 3.13264 0.00096 -0.00199 0.03990 0.03792 -3.11263 D14 1.03414 0.00109 -0.00187 0.03672 0.03485 1.06899 D15 -1.05183 0.00064 -0.00141 0.03111 0.02971 -1.02212 D16 -1.07364 -0.00035 -0.00079 0.02129 0.02049 -1.05315 D17 3.11104 -0.00022 -0.00066 0.01810 0.01743 3.12848 D18 1.02508 -0.00067 -0.00020 0.01249 0.01229 1.03736 D19 -0.44528 0.00000 0.00536 0.11360 0.11898 -0.32630 D20 -2.62896 0.00121 0.00556 0.11171 0.11728 -2.51169 D21 1.63771 0.00144 0.00473 0.12306 0.12777 1.76548 D22 1.07186 -0.00012 0.00025 0.01987 0.02012 1.09198 D23 -3.12109 0.00028 0.00031 0.02156 0.02187 -3.09922 D24 -1.04693 0.00000 0.00032 0.01910 0.01942 -1.02751 D25 -3.12148 -0.00016 0.00031 0.01915 0.01947 -3.10201 D26 -1.03124 0.00024 0.00038 0.02084 0.02122 -1.01002 D27 1.04292 -0.00004 0.00039 0.01839 0.01877 1.06169 D28 -1.02035 -0.00009 0.00023 0.02056 0.02080 -0.99955 D29 1.06989 0.00031 0.00029 0.02225 0.02254 1.09243 D30 -3.13914 0.00003 0.00030 0.01979 0.02010 -3.11904 D31 1.11051 0.00008 0.00062 0.00559 0.00622 1.11673 D32 -0.98432 -0.00005 0.00019 0.01303 0.01321 -0.97111 D33 -3.04980 -0.00012 0.00023 0.00914 0.00937 -3.04043 D34 -3.08660 0.00014 0.00094 0.00738 0.00833 -3.07826 D35 1.10176 0.00002 0.00051 0.01482 0.01532 1.11708 D36 -0.96372 -0.00005 0.00055 0.01094 0.01149 -0.95223 D37 -0.99545 0.00016 0.00057 0.00718 0.00777 -0.98768 D38 -3.09027 0.00004 0.00014 0.01463 0.01476 -3.07551 D39 1.12743 -0.00003 0.00018 0.01074 0.01092 1.13835 Item Value Threshold Converged? Maximum Force 0.004476 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.121770 0.001800 NO RMS Displacement 0.026563 0.001200 NO Predicted change in Energy=-3.045840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130530 0.797868 -0.637111 2 1 0 1.932642 0.907155 0.091587 3 1 0 1.513785 0.308825 -1.533259 4 1 0 0.716717 1.772129 -0.902634 5 6 0 -0.508846 0.636272 1.253315 6 1 0 -0.976561 1.565920 0.915929 7 1 0 -1.262909 -0.057018 1.631713 8 6 0 -1.089169 -0.209657 -1.015792 9 1 0 -0.724146 -0.726998 -1.903433 10 1 0 -1.882250 -0.795645 -0.549713 11 1 0 -1.465844 0.775797 -1.293941 12 6 0 0.603043 -1.401086 0.332831 13 1 0 1.349738 -1.263138 1.113204 14 1 0 -0.209300 -2.027857 0.702482 15 1 0 1.049495 -1.854292 -0.552623 16 7 0 0.044945 -0.052673 -0.042258 17 8 0 0.479664 0.791364 2.187296 18 1 0 0.813337 1.699357 2.196072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089187 0.000000 3 H 1.090472 1.781450 0.000000 4 H 1.091296 1.793078 1.781647 0.000000 5 C 2.507464 2.717324 3.458794 2.727690 0.000000 6 H 2.727942 3.094668 3.712228 2.493368 1.093998 7 H 3.406896 3.676025 4.226218 3.699677 1.091992 8 C 2.466894 3.406596 2.704065 2.683561 2.490224 9 H 2.714518 3.702578 2.493651 3.053411 3.445274 10 H 3.409364 4.226606 3.704089 3.670510 2.680958 11 H 2.678258 3.672417 3.025479 2.430919 2.724670 12 C 2.460575 2.674697 2.689895 3.407138 2.496881 13 H 2.712822 2.468532 3.082490 3.698265 2.661151 14 H 3.402114 3.684481 3.664375 4.227742 2.736919 15 H 2.654742 2.969940 2.419976 3.658439 3.448586 16 N 1.501920 2.121929 2.123972 2.126365 1.568387 17 O 2.898439 2.552753 3.891630 3.250502 1.368769 18 H 2.990020 2.511829 4.041302 3.101066 1.940905 6 7 8 9 10 6 H 0.000000 7 H 1.796738 0.000000 8 C 2.626194 2.657586 0.000000 9 H 3.642799 3.638186 1.090317 0.000000 10 H 2.923246 2.384905 1.090683 1.782828 0.000000 11 H 2.397335 3.048642 1.091041 1.783252 1.787932 12 C 3.411492 2.641097 2.470196 2.686392 2.705943 13 H 3.667991 2.923953 3.404513 3.699803 3.664641 14 H 3.680962 2.420283 2.651884 2.957718 2.425923 15 H 4.237853 3.653591 2.737377 2.498255 3.117029 16 N 2.140430 2.124307 1.502873 2.123721 2.126876 17 O 2.082523 2.016181 3.704464 4.526439 3.948222 18 H 2.204610 2.777436 4.192843 5.005696 4.585909 11 12 13 14 15 11 H 0.000000 12 C 3.415480 0.000000 13 H 4.228369 1.088836 0.000000 14 H 3.664026 1.090590 1.784401 0.000000 15 H 3.714007 1.090295 1.792927 1.786051 0.000000 16 N 2.129685 1.506778 2.121980 2.126177 2.124952 17 O 3.988014 2.874214 2.476224 3.259962 3.851151 18 H 4.269405 3.623346 3.199485 4.143516 4.498835 16 17 18 16 N 0.000000 17 O 2.423281 0.000000 18 H 2.944513 0.967401 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400199 1.483082 -0.297562 2 1 0 -0.456427 1.940156 0.196000 3 1 0 1.321296 1.926873 0.081593 4 1 0 0.344043 1.627718 -1.377772 5 6 0 -0.917846 -0.637261 -0.530545 6 1 0 -0.881396 -0.530322 -1.618693 7 1 0 -0.842229 -1.688769 -0.245837 8 6 0 1.567852 -0.656157 -0.679413 9 1 0 2.495818 -0.242261 -0.283989 10 1 0 1.530653 -1.728135 -0.481754 11 1 0 1.511434 -0.471240 -1.753189 12 6 0 0.480622 -0.203738 1.492018 13 1 0 -0.422740 0.199949 1.946484 14 1 0 0.549861 -1.273955 1.690082 15 1 0 1.365787 0.303904 1.876107 16 7 0 0.406863 0.011458 0.002511 17 8 0 -2.013817 -0.078536 0.069624 18 1 0 -2.438565 0.568611 -0.510596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494936 2.6671476 2.6589111 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.5694162052 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 -0.039083 -0.000125 -0.001562 Ang= -4.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394605111 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0096 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 0.000505735 0.000223304 -0.001311996 2 1 -0.000243992 -0.000111230 0.000196008 3 1 -0.000164327 -0.000066823 0.000101648 4 1 -0.000004306 0.000072466 0.000299471 5 6 -0.001144808 -0.002897416 -0.003588583 6 1 0.000289640 0.000228876 -0.000025132 7 1 -0.000671547 -0.000007653 -0.000224239 8 6 0.000058979 0.000116928 -0.000175813 9 1 0.000060381 -0.000053140 0.000028472 10 1 0.000031347 0.000008932 0.000064108 11 1 0.000115955 -0.000126978 0.000164090 12 6 0.000009691 -0.000743667 -0.000120065 13 1 0.000103362 0.000211378 -0.000030717 14 1 -0.000017430 -0.000022289 -0.000055408 15 1 0.000062310 -0.000048340 0.000133656 16 7 -0.001000528 0.002423468 0.004026461 17 8 0.001765023 0.001221001 -0.000056578 18 1 0.000244513 -0.000428818 0.000574617 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026461 RMS 0.001004937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740899 RMS 0.000524138 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.86D-04 DEPred=-3.05D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.4000D+00 7.5925D-01 Trust test= 9.38D-01 RLast= 2.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00244 0.00245 0.00254 0.00316 0.00556 Eigenvalues --- 0.04588 0.04863 0.05055 0.05668 0.05757 Eigenvalues --- 0.05815 0.05837 0.05864 0.05870 0.06031 Eigenvalues --- 0.06673 0.10571 0.13607 0.14414 0.14468 Eigenvalues --- 0.15129 0.15812 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16057 0.16180 0.16479 Eigenvalues --- 0.23823 0.30223 0.31432 0.31509 0.32934 Eigenvalues --- 0.34768 0.34790 0.34793 0.34793 0.34794 Eigenvalues --- 0.34795 0.34797 0.34799 0.34816 0.34847 Eigenvalues --- 0.36098 0.45166 0.55852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.75453589D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99024 0.00976 Iteration 1 RMS(Cart)= 0.01335123 RMS(Int)= 0.00012692 Iteration 2 RMS(Cart)= 0.00014191 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 -0.00006 0.00002 -0.00099 -0.00097 2.05730 R2 2.06069 -0.00011 0.00000 -0.00034 -0.00034 2.06035 R3 2.06225 0.00000 0.00000 -0.00002 -0.00002 2.06223 R4 2.83822 0.00042 -0.00003 0.00251 0.00248 2.84070 R5 2.06736 0.00008 0.00002 -0.00093 -0.00091 2.06645 R6 2.06357 0.00039 0.00001 0.00062 0.00063 2.06420 R7 2.96382 -0.00374 0.00009 -0.01486 -0.01477 2.94905 R8 2.58660 0.00189 0.00004 0.00733 0.00737 2.59396 R9 2.06040 0.00002 0.00000 0.00003 0.00003 2.06043 R10 2.06109 0.00000 0.00000 0.00009 0.00009 2.06118 R11 2.06177 -0.00020 -0.00001 -0.00033 -0.00033 2.06144 R12 2.84002 -0.00025 0.00001 -0.00116 -0.00115 2.83886 R13 2.05760 0.00008 0.00001 -0.00007 -0.00006 2.05754 R14 2.06092 0.00000 0.00000 0.00000 0.00000 2.06091 R15 2.06036 -0.00006 -0.00001 -0.00001 -0.00001 2.06035 R16 2.84740 0.00058 -0.00001 0.00224 0.00223 2.84963 R17 1.82812 -0.00031 0.00003 -0.00170 -0.00167 1.82645 A1 1.91344 0.00028 -0.00003 0.00330 0.00326 1.91670 A2 1.93099 0.00010 0.00005 -0.00199 -0.00194 1.92905 A3 1.90089 -0.00045 -0.00009 -0.00082 -0.00092 1.89998 A4 1.91102 0.00021 -0.00001 0.00230 0.00229 1.91330 A5 1.90239 -0.00011 0.00005 -0.00158 -0.00153 1.90086 A6 1.90483 -0.00003 0.00003 -0.00125 -0.00121 1.90361 A7 1.92959 -0.00015 -0.00014 0.00360 0.00345 1.93305 A8 1.84365 0.00029 -0.00009 0.00247 0.00235 1.84600 A9 2.00745 0.00014 0.00007 -0.00663 -0.00657 2.00088 A10 1.82470 0.00027 0.00002 0.00330 0.00333 1.82803 A11 1.91154 0.00071 0.00014 0.00450 0.00465 1.91619 A12 1.93738 -0.00130 -0.00002 -0.00652 -0.00655 1.93083 A13 1.91389 0.00006 0.00001 0.00017 0.00017 1.91406 A14 1.91410 0.00013 0.00001 0.00056 0.00058 1.91468 A15 1.90106 -0.00005 0.00002 -0.00030 -0.00028 1.90077 A16 1.92109 0.00008 0.00001 -0.00034 -0.00033 1.92076 A17 1.90501 -0.00008 -0.00002 -0.00005 -0.00006 1.90495 A18 1.90851 -0.00014 -0.00003 -0.00005 -0.00008 1.90843 A19 1.91845 0.00015 -0.00001 0.00154 0.00152 1.91998 A20 1.93254 -0.00002 0.00001 -0.00133 -0.00132 1.93122 A21 1.89551 -0.00034 -0.00002 -0.00094 -0.00097 1.89454 A22 1.91918 -0.00006 -0.00002 0.00023 0.00021 1.91939 A23 1.89947 0.00004 0.00002 0.00012 0.00014 1.89961 A24 1.89810 0.00022 0.00002 0.00038 0.00041 1.89850 A25 1.91094 0.00024 0.00001 0.00312 0.00313 1.91407 A26 1.92627 -0.00015 -0.00001 -0.00220 -0.00221 1.92406 A27 1.91522 -0.00004 0.00003 -0.00029 -0.00027 1.91496 A28 1.89076 -0.00009 -0.00004 0.00012 0.00008 1.89084 A29 1.89468 -0.00002 0.00006 -0.00038 -0.00031 1.89437 A30 1.92547 0.00006 -0.00005 -0.00029 -0.00034 1.92513 A31 1.94082 0.00124 0.00004 0.00336 0.00340 1.94422 D1 1.04858 0.00004 0.00038 0.01321 0.01359 1.06217 D2 3.12835 -0.00001 0.00034 0.01394 0.01428 -3.14056 D3 -1.02928 -0.00006 0.00028 0.01195 0.01223 -1.01705 D4 3.13558 0.00005 0.00031 0.01578 0.01610 -3.13151 D5 -1.06783 0.00000 0.00027 0.01652 0.01678 -1.05105 D6 1.05772 -0.00005 0.00021 0.01453 0.01474 1.07246 D7 -1.06121 0.00021 0.00035 0.01689 0.01725 -1.04397 D8 1.01856 0.00016 0.00031 0.01763 0.01793 1.03649 D9 -3.13907 0.00011 0.00025 0.01564 0.01589 -3.12318 D10 1.13374 -0.00030 -0.00019 -0.03085 -0.03104 1.10270 D11 -0.96782 -0.00021 -0.00016 -0.03009 -0.03025 -0.99807 D12 -3.05894 -0.00021 -0.00011 -0.02959 -0.02970 -3.08864 D13 -3.11263 -0.00022 -0.00037 -0.02427 -0.02463 -3.13726 D14 1.06899 -0.00013 -0.00034 -0.02351 -0.02385 1.04515 D15 -1.02212 -0.00013 -0.00029 -0.02301 -0.02330 -1.04542 D16 -1.05315 0.00013 -0.00020 -0.02031 -0.02051 -1.07366 D17 3.12848 0.00022 -0.00017 -0.01955 -0.01972 3.10875 D18 1.03736 0.00022 -0.00012 -0.01905 -0.01918 1.01819 D19 -0.32630 0.00040 -0.00116 0.03763 0.03644 -0.28986 D20 -2.51169 -0.00009 -0.00114 0.03417 0.03302 -2.47867 D21 1.76548 -0.00010 -0.00125 0.03122 0.03000 1.79548 D22 1.09198 -0.00007 -0.00020 0.00355 0.00336 1.09534 D23 -3.09922 0.00008 -0.00021 0.00612 0.00591 -3.09331 D24 -1.02751 0.00003 -0.00019 0.00557 0.00538 -1.02213 D25 -3.10201 -0.00007 -0.00019 0.00355 0.00336 -3.09865 D26 -1.01002 0.00008 -0.00021 0.00612 0.00591 -1.00411 D27 1.06169 0.00003 -0.00018 0.00556 0.00538 1.06707 D28 -0.99955 -0.00011 -0.00020 0.00307 0.00287 -0.99668 D29 1.09243 0.00004 -0.00022 0.00564 0.00542 1.09786 D30 -3.11904 0.00000 -0.00020 0.00509 0.00489 -3.11415 D31 1.11673 0.00011 -0.00006 0.00269 0.00262 1.11935 D32 -0.97111 -0.00015 -0.00013 -0.00070 -0.00083 -0.97194 D33 -3.04043 -0.00006 -0.00009 -0.00045 -0.00054 -3.04096 D34 -3.07826 0.00012 -0.00008 0.00406 0.00398 -3.07429 D35 1.11708 -0.00014 -0.00015 0.00067 0.00052 1.11761 D36 -0.95223 -0.00005 -0.00011 0.00093 0.00082 -0.95142 D37 -0.98768 0.00020 -0.00008 0.00463 0.00455 -0.98312 D38 -3.07551 -0.00006 -0.00014 0.00124 0.00110 -3.07442 D39 1.13835 0.00003 -0.00011 0.00150 0.00139 1.13974 Item Value Threshold Converged? Maximum Force 0.003741 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.049341 0.001800 NO RMS Displacement 0.013388 0.001200 NO Predicted change in Energy=-6.679107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127320 0.800724 -0.642886 2 1 0 1.935513 0.903568 0.079236 3 1 0 1.497968 0.314865 -1.545826 4 1 0 0.713751 1.778338 -0.896134 5 6 0 -0.510187 0.636917 1.245492 6 1 0 -0.953647 1.579189 0.911953 7 1 0 -1.280343 -0.044137 1.614547 8 6 0 -1.088924 -0.213668 -1.014787 9 1 0 -0.722818 -0.737489 -1.898190 10 1 0 -1.882694 -0.796085 -0.545306 11 1 0 -1.465193 0.769748 -1.299920 12 6 0 0.605999 -1.396883 0.337976 13 1 0 1.352104 -1.253422 1.117874 14 1 0 -0.204742 -2.025339 0.708280 15 1 0 1.055570 -1.851077 -0.545382 16 7 0 0.043725 -0.050131 -0.041569 17 8 0 0.480373 0.771873 2.186125 18 1 0 0.811099 1.679330 2.222182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088675 0.000000 3 H 1.090293 1.782931 0.000000 4 H 1.091286 1.791445 1.782932 0.000000 5 C 2.504842 2.722629 3.453673 2.717983 0.000000 6 H 2.711818 3.081742 3.694537 2.467602 1.093518 7 H 3.406851 3.687419 4.223251 3.688001 1.092326 8 C 2.465571 3.404750 2.693206 2.689202 2.483403 9 H 2.713834 3.697297 2.482639 3.065491 3.437578 10 H 3.408739 4.225823 3.696501 3.673181 2.672868 11 H 2.674654 3.672163 3.007941 2.434768 2.721912 12 C 2.462385 2.669575 2.697110 3.408324 2.491144 13 H 2.714833 2.464091 3.094527 3.695307 2.656652 14 H 3.403919 3.681696 3.668347 4.229153 2.733038 15 H 2.654562 2.958465 2.426501 3.662311 3.442229 16 N 1.503234 2.122027 2.123872 2.126621 1.560571 17 O 2.902185 2.563935 3.895101 3.250810 1.372667 18 H 3.013397 2.541325 4.065887 3.121406 1.945853 6 7 8 9 10 6 H 0.000000 7 H 1.798765 0.000000 8 C 2.635330 2.641739 0.000000 9 H 3.649271 3.623658 1.090331 0.000000 10 H 2.937458 2.364999 1.090730 1.782986 0.000000 11 H 2.410240 3.031617 1.090865 1.783483 1.787619 12 C 3.408658 2.649121 2.470371 2.683467 2.708271 13 H 3.658220 2.939189 3.404108 3.697044 3.665957 14 H 3.687134 2.429691 2.651960 2.953075 2.428593 15 H 4.234088 3.658800 2.738668 2.496564 3.121923 16 N 2.135097 2.120357 1.502262 2.122991 2.126332 17 O 2.081271 2.023041 3.698625 4.517463 3.937422 18 H 2.200240 2.777352 4.203748 5.017109 4.587285 11 12 13 14 15 11 H 0.000000 12 C 3.415674 0.000000 13 H 4.228015 1.088805 0.000000 14 H 3.665258 1.090588 1.785327 0.000000 15 H 3.713798 1.090289 1.792079 1.786176 0.000000 16 N 2.128963 1.507961 2.122280 2.127312 2.126279 17 O 3.992211 2.852182 2.450081 3.236943 3.830386 18 H 4.291159 3.613223 3.180128 4.128971 4.492544 16 17 18 16 N 0.000000 17 O 2.414327 0.000000 18 H 2.950333 0.966518 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410568 1.510758 -0.086785 2 1 0 -0.441825 1.900453 0.467092 3 1 0 1.337060 1.886897 0.347807 4 1 0 0.351994 1.804958 -1.136032 5 6 0 -0.909482 -0.548220 -0.627442 6 1 0 -0.876156 -0.264250 -1.682919 7 1 0 -0.832563 -1.632076 -0.515568 8 6 0 1.570831 -0.560990 -0.750628 9 1 0 2.494919 -0.215680 -0.286251 10 1 0 1.524339 -1.649981 -0.710277 11 1 0 1.531480 -0.223100 -1.787098 12 6 0 0.458425 -0.412524 1.450108 13 1 0 -0.449229 -0.071091 1.945166 14 1 0 0.522388 -1.500227 1.496924 15 1 0 1.339556 0.032618 1.912912 16 7 0 0.403987 0.010261 0.003652 17 8 0 -2.007823 -0.087370 0.054818 18 1 0 -2.449333 0.624462 -0.427387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5513854 2.6754841 2.6685409 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.7736316062 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997479 -0.070845 0.003765 0.001497 Ang= -8.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394679842 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0096 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 0.000018669 0.000092152 -0.000746176 2 1 0.000078047 -0.000177213 0.000350065 3 1 0.000056207 -0.000001754 0.000101465 4 1 -0.000051229 -0.000007601 -0.000029079 5 6 0.001232896 -0.001101371 -0.001505015 6 1 -0.000576611 0.000048763 -0.000027350 7 1 -0.000327794 0.000194484 0.000078899 8 6 -0.000233086 -0.000122717 -0.000491900 9 1 -0.000013074 0.000010883 0.000040996 10 1 0.000008238 -0.000077702 -0.000028370 11 1 0.000059876 0.000060089 0.000105956 12 6 0.000242678 -0.000611832 -0.000280347 13 1 -0.000026788 0.000184958 -0.000078065 14 1 -0.000055269 0.000057074 0.000001789 15 1 -0.000115536 0.000065133 0.000007116 16 7 -0.000355810 0.001254230 0.002620590 17 8 -0.000130498 -0.000191334 -0.000274155 18 1 0.000189084 0.000323759 0.000153582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620590 RMS 0.000544390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758175 RMS 0.000234127 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -7.47D-05 DEPred=-6.68D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4000D+00 3.2707D-01 Trust test= 1.12D+00 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00242 0.00246 0.00259 0.00375 0.00543 Eigenvalues --- 0.04422 0.04828 0.05009 0.05700 0.05763 Eigenvalues --- 0.05817 0.05847 0.05858 0.05868 0.06121 Eigenvalues --- 0.07147 0.10088 0.13724 0.14108 0.14500 Eigenvalues --- 0.14911 0.15820 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16046 0.16117 0.16263 0.16662 Eigenvalues --- 0.21299 0.27502 0.31425 0.31725 0.32252 Eigenvalues --- 0.34731 0.34791 0.34793 0.34794 0.34794 Eigenvalues --- 0.34796 0.34798 0.34801 0.34827 0.34969 Eigenvalues --- 0.35245 0.45234 0.56289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.21722480D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08503 -0.01123 -0.07380 Iteration 1 RMS(Cart)= 0.00972268 RMS(Int)= 0.00009325 Iteration 2 RMS(Cart)= 0.00008728 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00027 -0.00026 0.00046 0.00020 2.05749 R2 2.06035 -0.00006 -0.00004 -0.00028 -0.00032 2.06004 R3 2.06223 0.00002 0.00000 0.00004 0.00004 2.06227 R4 2.84070 0.00015 0.00043 0.00129 0.00172 2.84242 R5 2.06645 0.00028 -0.00025 0.00066 0.00041 2.06686 R6 2.06420 0.00013 -0.00004 0.00059 0.00055 2.06475 R7 2.94905 -0.00176 -0.00196 -0.00924 -0.01120 2.93785 R8 2.59396 -0.00002 0.00035 0.00208 0.00243 2.59639 R9 2.06043 -0.00005 0.00000 -0.00009 -0.00009 2.06034 R10 2.06118 0.00002 0.00003 0.00011 0.00014 2.06132 R11 2.06144 0.00001 0.00003 -0.00008 -0.00006 2.06138 R12 2.83886 0.00039 -0.00018 0.00073 0.00055 2.83942 R13 2.05754 -0.00005 -0.00006 -0.00020 -0.00026 2.05728 R14 2.06091 0.00001 -0.00001 0.00002 0.00001 2.06093 R15 2.06035 -0.00008 0.00005 -0.00023 -0.00018 2.06017 R16 2.84963 0.00020 0.00025 0.00132 0.00156 2.85120 R17 1.82645 0.00038 -0.00036 0.00008 -0.00028 1.82617 A1 1.91670 0.00010 0.00053 0.00040 0.00093 1.91764 A2 1.92905 0.00020 -0.00057 0.00055 -0.00001 1.92903 A3 1.89998 -0.00045 0.00062 -0.00289 -0.00227 1.89771 A4 1.91330 0.00002 0.00026 0.00136 0.00162 1.91492 A5 1.90086 0.00009 -0.00049 0.00022 -0.00027 1.90058 A6 1.90361 0.00003 -0.00036 0.00032 -0.00004 1.90357 A7 1.93305 -0.00032 0.00133 -0.00389 -0.00257 1.93047 A8 1.84600 0.00012 0.00089 0.00136 0.00225 1.84825 A9 2.00088 0.00012 -0.00107 -0.00005 -0.00112 1.99975 A10 1.82803 0.00023 0.00009 0.00226 0.00235 1.83038 A11 1.91619 0.00007 -0.00066 0.00155 0.00089 1.91708 A12 1.93083 -0.00021 -0.00042 -0.00105 -0.00147 1.92936 A13 1.91406 -0.00003 -0.00003 -0.00003 -0.00006 1.91400 A14 1.91468 0.00008 -0.00004 0.00081 0.00077 1.91544 A15 1.90077 0.00002 -0.00014 0.00018 0.00004 1.90082 A16 1.92076 0.00007 -0.00012 0.00048 0.00037 1.92113 A17 1.90495 0.00005 0.00012 0.00001 0.00013 1.90508 A18 1.90843 -0.00020 0.00021 -0.00147 -0.00125 1.90718 A19 1.91998 0.00015 0.00024 0.00131 0.00154 1.92152 A20 1.93122 0.00014 -0.00021 0.00060 0.00040 1.93162 A21 1.89454 -0.00024 0.00009 -0.00187 -0.00178 1.89277 A22 1.91939 0.00006 0.00013 0.00041 0.00054 1.91993 A23 1.89961 -0.00007 -0.00012 -0.00032 -0.00044 1.89917 A24 1.89850 -0.00006 -0.00014 -0.00019 -0.00033 1.89817 A25 1.91407 0.00005 0.00019 0.00284 0.00304 1.91711 A26 1.92406 0.00002 -0.00010 -0.00230 -0.00240 1.92166 A27 1.91496 -0.00012 -0.00025 -0.00135 -0.00160 1.91336 A28 1.89084 -0.00006 0.00028 0.00015 0.00043 1.89127 A29 1.89437 0.00019 -0.00051 0.00285 0.00234 1.89671 A30 1.92513 -0.00007 0.00039 -0.00206 -0.00168 1.92345 A31 1.94422 0.00027 0.00000 0.00338 0.00338 1.94760 D1 1.06217 0.00008 -0.00172 0.00019 -0.00153 1.06064 D2 -3.14056 0.00005 -0.00133 0.00073 -0.00059 -3.14115 D3 -1.01705 -0.00011 -0.00107 -0.00421 -0.00528 -1.02233 D4 -3.13151 -0.00001 -0.00100 -0.00090 -0.00190 -3.13341 D5 -1.05105 -0.00004 -0.00060 -0.00036 -0.00096 -1.05201 D6 1.07246 -0.00020 -0.00034 -0.00530 -0.00564 1.06682 D7 -1.04397 0.00009 -0.00119 0.00107 -0.00012 -1.04409 D8 1.03649 0.00006 -0.00079 0.00161 0.00081 1.03730 D9 -3.12318 -0.00010 -0.00054 -0.00333 -0.00387 -3.12705 D10 1.10270 0.00018 -0.00121 0.01758 0.01636 1.11906 D11 -0.99807 0.00016 -0.00137 0.01860 0.01722 -0.98085 D12 -3.08864 0.00017 -0.00171 0.01935 0.01764 -3.07100 D13 -3.13726 -0.00003 0.00070 0.01480 0.01551 -3.12175 D14 1.04515 -0.00005 0.00054 0.01582 0.01637 1.06152 D15 -1.04542 -0.00003 0.00021 0.01657 0.01679 -1.02863 D16 -1.07366 0.00008 -0.00023 0.01739 0.01716 -1.05650 D17 3.10875 0.00006 -0.00039 0.01841 0.01802 3.12677 D18 1.01819 0.00007 -0.00072 0.01916 0.01844 1.03663 D19 -0.28986 -0.00010 0.01188 0.01029 0.02217 -0.26769 D20 -2.47867 0.00019 0.01146 0.01429 0.02575 -2.45291 D21 1.79548 -0.00001 0.01198 0.01125 0.02323 1.81871 D22 1.09534 -0.00010 0.00177 -0.00964 -0.00787 1.08746 D23 -3.09331 -0.00006 0.00212 -0.00745 -0.00533 -3.09864 D24 -1.02213 0.00009 0.00189 -0.00510 -0.00320 -1.02533 D25 -3.09865 -0.00009 0.00172 -0.00957 -0.00785 -3.10649 D26 -1.00411 -0.00006 0.00207 -0.00737 -0.00531 -1.00941 D27 1.06707 0.00009 0.00184 -0.00502 -0.00318 1.06390 D28 -0.99668 -0.00010 0.00178 -0.00986 -0.00808 -1.00476 D29 1.09786 -0.00006 0.00212 -0.00767 -0.00554 1.09232 D30 -3.11415 0.00009 0.00190 -0.00531 -0.00341 -3.11756 D31 1.11935 0.00004 0.00068 -0.00839 -0.00770 1.11165 D32 -0.97194 -0.00007 0.00090 -0.01277 -0.01187 -0.98381 D33 -3.04096 -0.00007 0.00065 -0.01347 -0.01283 -3.05379 D34 -3.07429 0.00004 0.00095 -0.00809 -0.00714 -3.08142 D35 1.11761 -0.00007 0.00118 -0.01248 -0.01130 1.10630 D36 -0.95142 -0.00007 0.00092 -0.01318 -0.01226 -0.96368 D37 -0.98312 0.00004 0.00096 -0.00790 -0.00694 -0.99006 D38 -3.07442 -0.00006 0.00118 -0.01229 -0.01110 -3.08552 D39 1.13974 -0.00006 0.00092 -0.01298 -0.01206 1.12768 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.038326 0.001800 NO RMS Displacement 0.009700 0.001200 NO Predicted change in Energy=-2.518897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130194 0.797916 -0.641145 2 1 0 1.937042 0.898854 0.082906 3 1 0 1.500276 0.309378 -1.542667 4 1 0 0.719193 1.776489 -0.894952 5 6 0 -0.508724 0.633108 1.243957 6 1 0 -0.966539 1.569064 0.911325 7 1 0 -1.269436 -0.053967 1.622186 8 6 0 -1.087515 -0.210119 -1.014421 9 1 0 -0.719356 -0.728210 -1.900288 10 1 0 -1.880989 -0.796636 -0.549398 11 1 0 -1.464388 0.774779 -1.293454 12 6 0 0.603669 -1.400077 0.336146 13 1 0 1.357723 -1.257987 1.108421 14 1 0 -0.206768 -2.024365 0.714108 15 1 0 1.042877 -1.856072 -0.551370 16 7 0 0.043774 -0.050065 -0.038595 17 8 0 0.488221 0.784621 2.177171 18 1 0 0.795619 1.699611 2.223734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088779 0.000000 3 H 1.090124 1.783461 0.000000 4 H 1.091305 1.791537 1.783827 0.000000 5 C 2.503362 2.720373 3.450529 2.718461 0.000000 6 H 2.720500 3.092933 3.700549 2.479386 1.093733 7 H 3.406845 3.682221 4.221329 3.693399 1.092617 8 C 2.464488 3.403217 2.691762 2.687950 2.479173 9 H 2.708383 3.692810 2.476136 3.058372 3.432758 10 H 3.408553 4.225145 3.693616 3.674414 2.672714 11 H 2.675425 3.671442 3.011302 2.435211 2.715109 12 C 2.462417 2.669663 2.693711 3.408742 2.489052 13 H 2.709148 2.457489 3.083053 3.691783 2.660495 14 H 3.404327 3.679612 3.667886 4.230008 2.726550 15 H 2.656941 2.965039 2.425089 3.663102 3.438994 16 N 1.504144 2.121243 2.124342 2.127402 1.554644 17 O 2.890539 2.549133 3.884238 3.236525 1.373953 18 H 3.022006 2.554838 4.076157 3.120569 1.949026 6 7 8 9 10 6 H 0.000000 7 H 1.797581 0.000000 8 C 2.624619 2.647485 0.000000 9 H 3.639194 3.628362 1.090284 0.000000 10 H 2.926853 2.375149 1.090802 1.782968 0.000000 11 H 2.395787 3.037398 1.090834 1.783899 1.787881 12 C 3.407665 2.640915 2.469845 2.683922 2.705892 13 H 3.665141 2.935232 3.403479 3.694218 3.667487 14 H 3.678162 2.415851 2.656128 2.962740 2.430387 15 H 4.231877 3.649482 2.731693 2.489401 3.109887 16 N 2.131821 2.117245 1.502554 2.123240 2.126734 17 O 2.081836 2.024993 3.695770 4.513599 3.943058 18 H 2.201059 2.775130 4.204629 5.019663 4.591921 11 12 13 14 15 11 H 0.000000 12 C 3.415034 0.000000 13 H 4.226755 1.088667 0.000000 14 H 3.667032 1.090595 1.786183 0.000000 15 H 3.709238 1.090192 1.792132 1.786441 0.000000 16 N 2.128284 1.508789 2.121599 2.127719 2.126689 17 O 3.982213 2.859302 2.463840 3.242524 3.837426 18 H 4.281770 3.634267 3.210493 4.141466 4.517213 16 17 18 16 N 0.000000 17 O 2.409119 0.000000 18 H 2.957155 0.966369 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400124 1.510943 -0.086930 2 1 0 -0.452870 1.893942 0.470883 3 1 0 1.326135 1.890917 0.344920 4 1 0 0.334937 1.805488 -1.135710 5 6 0 -0.906587 -0.557018 -0.618781 6 1 0 -0.874975 -0.289394 -1.678795 7 1 0 -0.830708 -1.639723 -0.493068 8 6 0 1.568674 -0.552533 -0.757944 9 1 0 2.492328 -0.195475 -0.301773 10 1 0 1.534245 -1.641860 -0.712896 11 1 0 1.516943 -0.218905 -1.795217 12 6 0 0.470231 -0.411891 1.449719 13 1 0 -0.431457 -0.066510 1.952578 14 1 0 0.532175 -1.499711 1.496727 15 1 0 1.357250 0.032058 1.902075 16 7 0 0.401037 0.009468 0.002614 17 8 0 -2.005611 -0.084946 0.057266 18 1 0 -2.461025 0.605463 -0.442536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527436 2.6791131 2.6725192 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8780582388 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000577 -0.001944 -0.002073 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943271. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394701992 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0096 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 0.000054259 0.000156498 -0.000001302 2 1 0.000043607 -0.000062875 0.000170022 3 1 -0.000026159 0.000012130 0.000023097 4 1 -0.000054508 -0.000055148 -0.000082757 5 6 0.001145285 0.000083952 -0.000167981 6 1 -0.000418892 0.000004781 0.000018569 7 1 -0.000259293 0.000202630 0.000005846 8 6 -0.000438394 -0.000176708 -0.000326721 9 1 -0.000021047 0.000023559 0.000053499 10 1 -0.000009883 -0.000010427 -0.000022759 11 1 -0.000000529 -0.000015171 -0.000016405 12 6 0.000159823 -0.000129769 -0.000133208 13 1 0.000018749 0.000008024 0.000109515 14 1 0.000017478 0.000028430 0.000013579 15 1 -0.000057675 0.000063333 0.000019518 16 7 0.000160650 0.000317421 0.000621836 17 8 -0.000310587 -0.000853511 -0.000056652 18 1 -0.000002882 0.000402852 -0.000227699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145285 RMS 0.000261048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576665 RMS 0.000142229 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.21D-05 DEPred=-2.52D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.4000D+00 2.3110D-01 Trust test= 8.79D-01 RLast= 7.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00235 0.00246 0.00263 0.00487 0.00514 Eigenvalues --- 0.04401 0.04867 0.05102 0.05686 0.05773 Eigenvalues --- 0.05818 0.05856 0.05873 0.05898 0.06148 Eigenvalues --- 0.06858 0.09264 0.13759 0.14336 0.14519 Eigenvalues --- 0.15607 0.15809 0.15998 0.16000 0.16001 Eigenvalues --- 0.16019 0.16050 0.16139 0.16401 0.16689 Eigenvalues --- 0.19703 0.26667 0.31423 0.32073 0.32491 Eigenvalues --- 0.34658 0.34791 0.34793 0.34794 0.34795 Eigenvalues --- 0.34797 0.34798 0.34808 0.34847 0.34948 Eigenvalues --- 0.35052 0.45664 0.56222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.80172006D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90244 0.16231 -0.06824 0.00348 Iteration 1 RMS(Cart)= 0.00500589 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00014 -0.00007 0.00041 0.00034 2.05783 R2 2.06004 -0.00003 0.00001 -0.00015 -0.00015 2.05989 R3 2.06227 -0.00001 0.00000 -0.00002 -0.00003 2.06224 R4 2.84242 0.00000 -0.00002 0.00044 0.00043 2.84285 R5 2.06686 0.00017 -0.00009 0.00055 0.00046 2.06732 R6 2.06475 0.00005 -0.00001 0.00020 0.00019 2.06494 R7 2.93785 -0.00048 0.00017 -0.00378 -0.00361 2.93424 R8 2.59639 -0.00046 0.00025 -0.00028 -0.00003 2.59637 R9 2.06034 -0.00006 0.00001 -0.00019 -0.00018 2.06016 R10 2.06132 0.00000 -0.00001 0.00004 0.00003 2.06135 R11 2.06138 -0.00001 -0.00002 0.00000 -0.00002 2.06136 R12 2.83942 0.00058 -0.00012 0.00182 0.00169 2.84111 R13 2.05728 0.00009 0.00002 0.00012 0.00014 2.05743 R14 2.06093 -0.00002 0.00000 -0.00005 -0.00005 2.06088 R15 2.06017 -0.00007 0.00001 -0.00021 -0.00020 2.05997 R16 2.85120 0.00008 -0.00001 0.00059 0.00058 2.85178 R17 1.82617 0.00037 -0.00007 0.00051 0.00044 1.82661 A1 1.91764 0.00007 0.00011 0.00037 0.00048 1.91811 A2 1.92903 0.00012 -0.00011 0.00088 0.00078 1.92981 A3 1.89771 -0.00016 0.00013 -0.00121 -0.00108 1.89663 A4 1.91492 -0.00001 -0.00001 0.00013 0.00012 1.91505 A5 1.90058 0.00000 -0.00006 -0.00017 -0.00023 1.90035 A6 1.90357 -0.00002 -0.00006 -0.00003 -0.00009 1.90348 A7 1.93047 -0.00028 0.00043 -0.00370 -0.00327 1.92720 A8 1.84825 0.00014 -0.00010 0.00169 0.00159 1.84984 A9 1.99975 0.00022 -0.00029 0.00147 0.00118 2.00093 A10 1.83038 0.00023 0.00000 0.00155 0.00155 1.83193 A11 1.91708 0.00003 0.00026 -0.00051 -0.00024 1.91684 A12 1.92936 -0.00034 -0.00029 -0.00042 -0.00071 1.92866 A13 1.91400 -0.00002 0.00002 -0.00016 -0.00014 1.91386 A14 1.91544 -0.00001 -0.00003 0.00007 0.00004 1.91548 A15 1.90082 -0.00001 -0.00002 -0.00004 -0.00005 1.90076 A16 1.92113 -0.00001 -0.00005 0.00007 0.00002 1.92114 A17 1.90508 0.00003 -0.00002 0.00027 0.00025 1.90533 A18 1.90718 0.00002 0.00011 -0.00022 -0.00012 1.90706 A19 1.92152 -0.00002 -0.00006 0.00011 0.00005 1.92157 A20 1.93162 0.00005 -0.00012 0.00062 0.00050 1.93212 A21 1.89277 0.00002 0.00010 -0.00015 -0.00005 1.89272 A22 1.91993 0.00003 -0.00004 0.00024 0.00019 1.92012 A23 1.89917 -0.00002 0.00006 -0.00034 -0.00028 1.89889 A24 1.89817 -0.00007 0.00007 -0.00050 -0.00044 1.89773 A25 1.91711 -0.00011 -0.00009 -0.00006 -0.00015 1.91696 A26 1.92166 0.00011 0.00009 0.00023 0.00032 1.92198 A27 1.91336 -0.00003 0.00015 -0.00097 -0.00082 1.91254 A28 1.89127 0.00003 -0.00005 0.00063 0.00058 1.89185 A29 1.89671 0.00006 -0.00023 0.00077 0.00055 1.89726 A30 1.92345 -0.00006 0.00012 -0.00059 -0.00047 1.92298 A31 1.94760 -0.00048 -0.00010 -0.00214 -0.00223 1.94537 D1 1.06064 -0.00002 0.00117 -0.00728 -0.00612 1.05452 D2 -3.14115 0.00002 0.00110 -0.00640 -0.00530 3.13673 D3 -1.02233 -0.00001 0.00141 -0.00761 -0.00620 -1.02852 D4 -3.13341 -0.00003 0.00134 -0.00765 -0.00631 -3.13972 D5 -1.05201 0.00001 0.00128 -0.00677 -0.00549 -1.05750 D6 1.06682 -0.00002 0.00158 -0.00797 -0.00639 1.06042 D7 -1.04409 -0.00005 0.00125 -0.00761 -0.00636 -1.05045 D8 1.03730 -0.00001 0.00119 -0.00673 -0.00554 1.03177 D9 -3.12705 -0.00004 0.00150 -0.00793 -0.00644 -3.13349 D10 1.11906 0.00012 -0.00367 -0.00347 -0.00714 1.11192 D11 -0.98085 0.00003 -0.00370 -0.00410 -0.00780 -0.98865 D12 -3.07100 0.00005 -0.00368 -0.00420 -0.00789 -3.07889 D13 -3.12175 -0.00003 -0.00324 -0.00619 -0.00943 -3.13118 D14 1.06152 -0.00012 -0.00326 -0.00683 -0.01009 1.05143 D15 -1.02863 -0.00010 -0.00325 -0.00693 -0.01018 -1.03880 D16 -1.05650 -0.00004 -0.00307 -0.00612 -0.00919 -1.06569 D17 3.12677 -0.00013 -0.00310 -0.00676 -0.00985 3.11692 D18 1.03663 -0.00011 -0.00308 -0.00686 -0.00994 1.02668 D19 -0.26769 -0.00014 -0.00022 -0.00152 -0.00174 -0.26943 D20 -2.45291 0.00005 -0.00078 0.00272 0.00194 -2.45097 D21 1.81871 -0.00005 -0.00077 0.00138 0.00061 1.81932 D22 1.08746 0.00002 0.00092 -0.00159 -0.00068 1.08679 D23 -3.09864 -0.00003 0.00083 -0.00113 -0.00031 -3.09895 D24 -1.02533 0.00002 0.00059 -0.00016 0.00044 -1.02490 D25 -3.10649 0.00001 0.00092 -0.00164 -0.00073 -3.10722 D26 -1.00941 -0.00004 0.00083 -0.00118 -0.00036 -1.00977 D27 1.06390 0.00002 0.00059 -0.00021 0.00039 1.06428 D28 -1.00476 0.00002 0.00090 -0.00152 -0.00062 -1.00538 D29 1.09232 -0.00003 0.00081 -0.00106 -0.00025 1.09207 D30 -3.11756 0.00003 0.00058 -0.00009 0.00049 -3.11707 D31 1.11165 -0.00004 0.00090 -0.00166 -0.00076 1.11089 D32 -0.98381 0.00007 0.00106 -0.00148 -0.00042 -0.98423 D33 -3.05379 0.00003 0.00118 -0.00237 -0.00118 -3.05497 D34 -3.08142 -0.00007 0.00093 -0.00181 -0.00089 -3.08231 D35 1.10630 0.00005 0.00108 -0.00164 -0.00055 1.10575 D36 -0.96368 0.00001 0.00121 -0.00252 -0.00131 -0.96499 D37 -0.99006 -0.00008 0.00094 -0.00202 -0.00107 -0.99114 D38 -3.08552 0.00004 0.00110 -0.00184 -0.00074 -3.08626 D39 1.12768 0.00000 0.00123 -0.00273 -0.00150 1.12618 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.019707 0.001800 NO RMS Displacement 0.005005 0.001200 NO Predicted change in Energy=-6.168992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129361 0.799174 -0.641947 2 1 0 1.933221 0.905436 0.084929 3 1 0 1.503531 0.306840 -1.539615 4 1 0 0.716252 1.775150 -0.902193 5 6 0 -0.508119 0.634275 1.242378 6 1 0 -0.960318 1.573942 0.911730 7 1 0 -1.275730 -0.047047 1.617353 8 6 0 -1.088699 -0.211360 -1.014282 9 1 0 -0.720100 -0.729755 -1.899669 10 1 0 -1.881463 -0.798474 -0.548764 11 1 0 -1.466744 0.772861 -1.294081 12 6 0 0.605032 -1.398435 0.336702 13 1 0 1.360077 -1.255064 1.107879 14 1 0 -0.204483 -2.022874 0.716309 15 1 0 1.042958 -1.854397 -0.551335 16 7 0 0.043312 -0.048911 -0.038309 17 8 0 0.487160 0.775777 2.178915 18 1 0 0.799626 1.689182 2.227666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088958 0.000000 3 H 1.090048 1.783842 0.000000 4 H 1.091291 1.792156 1.783829 0.000000 5 C 2.501842 2.715392 3.448686 2.720269 0.000000 6 H 2.716788 3.082704 3.699350 2.478244 1.093977 7 H 3.406610 3.681428 4.220898 3.692764 1.092718 8 C 2.465684 3.404040 2.695210 2.686379 2.478848 9 H 2.709242 3.694941 2.479657 3.054933 3.431905 10 H 3.409725 4.225717 3.696172 3.673769 2.673394 11 H 2.676888 3.671376 3.016620 2.433851 2.715105 12 C 2.462146 2.671197 2.689950 3.408647 2.488225 13 H 2.708323 2.458186 3.077231 3.692844 2.660422 14 H 3.404108 3.680138 3.665252 4.229928 2.725690 15 H 2.656524 2.968852 2.420697 3.661072 3.437548 16 N 1.504370 2.120783 2.124316 2.127520 1.552733 17 O 2.893136 2.548074 3.883347 3.247223 1.373938 18 H 3.022502 2.547669 4.074157 3.132149 1.947773 6 7 8 9 10 6 H 0.000000 7 H 1.795827 0.000000 8 C 2.629317 2.643385 0.000000 9 H 3.642621 3.625501 1.090188 0.000000 10 H 2.934264 2.371417 1.090819 1.782816 0.000000 11 H 2.400792 3.030707 1.090823 1.783835 1.787899 12 C 3.408226 2.646428 2.470431 2.684113 2.706781 13 H 3.664148 2.943865 3.404319 3.694378 3.668859 14 H 3.680565 2.421434 2.656759 2.963336 2.431426 15 H 4.231688 3.653223 2.730907 2.488212 3.109215 16 N 2.131549 2.116859 1.503450 2.123913 2.127715 17 O 2.082790 2.024888 3.695169 4.512089 3.940669 18 H 2.200539 2.773820 4.205717 5.019534 4.591866 11 12 13 14 15 11 H 0.000000 12 C 3.415587 0.000000 13 H 4.227624 1.088743 0.000000 14 H 3.667575 1.090568 1.786255 0.000000 15 H 3.708471 1.090088 1.792417 1.786453 0.000000 16 N 2.128977 1.509098 2.121891 2.127764 2.126562 17 O 3.984903 2.852164 2.456301 3.232651 3.831579 18 H 4.287048 3.625878 3.199470 4.131803 4.509880 16 17 18 16 N 0.000000 17 O 2.406906 0.000000 18 H 2.954255 0.966603 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403374 1.503975 -0.171206 2 1 0 -0.454881 1.917784 0.356041 3 1 0 1.325675 1.905753 0.248485 4 1 0 0.349710 1.739592 -1.235406 5 6 0 -0.904778 -0.586741 -0.591747 6 1 0 -0.873211 -0.372833 -1.664142 7 1 0 -0.829207 -1.662445 -0.415160 8 6 0 1.570696 -0.597244 -0.720603 9 1 0 2.492959 -0.216951 -0.280925 10 1 0 1.533741 -1.682254 -0.614423 11 1 0 1.524481 -0.322476 -1.775241 12 6 0 0.462625 -0.329470 1.471087 13 1 0 -0.439918 0.046528 1.950048 14 1 0 0.520788 -1.413076 1.579501 15 1 0 1.349550 0.136600 1.900545 16 7 0 0.400189 0.009602 0.001901 17 8 0 -2.004197 -0.083489 0.060724 18 1 0 -2.458939 0.581354 -0.473611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5530792 2.6811038 2.6741278 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9200955908 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 0.027876 0.001473 0.000578 Ang= 3.20 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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. SCF Done: E(RB3LYP) = -289.394713823 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0096 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 -0.000089491 0.000070243 0.000131260 2 1 0.000037204 -0.000007108 -0.000007309 3 1 0.000019880 0.000054547 -0.000020975 4 1 0.000068095 -0.000007214 -0.000038805 5 6 0.000421567 -0.000012077 0.000136632 6 1 -0.000135324 -0.000010695 -0.000012671 7 1 -0.000154547 0.000074644 -0.000033582 8 6 -0.000226967 -0.000034568 -0.000154055 9 1 0.000044032 0.000024025 0.000010594 10 1 0.000082724 -0.000028339 0.000033555 11 1 -0.000020244 -0.000027182 0.000025581 12 6 0.000074225 -0.000109668 -0.000055597 13 1 -0.000093810 -0.000032572 0.000052079 14 1 0.000011107 0.000045392 -0.000003345 15 1 -0.000030869 0.000043792 -0.000000077 16 7 0.000060354 -0.000077765 -0.000006307 17 8 -0.000118914 -0.000116576 -0.000035390 18 1 0.000050977 0.000151122 -0.000021587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421567 RMS 0.000094271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160221 RMS 0.000054866 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.18D-05 DEPred=-6.17D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 2.4000D+00 1.0122D-01 Trust test= 1.92D+00 RLast= 3.37D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00213 0.00254 0.00334 0.00490 0.00528 Eigenvalues --- 0.04498 0.04869 0.05100 0.05586 0.05765 Eigenvalues --- 0.05822 0.05838 0.05870 0.05908 0.06106 Eigenvalues --- 0.06289 0.09303 0.13594 0.14505 0.14651 Eigenvalues --- 0.15506 0.15546 0.15972 0.15999 0.16000 Eigenvalues --- 0.16048 0.16070 0.16266 0.16455 0.17183 Eigenvalues --- 0.19760 0.26938 0.31412 0.31763 0.32557 Eigenvalues --- 0.34447 0.34788 0.34791 0.34794 0.34795 Eigenvalues --- 0.34797 0.34799 0.34811 0.34881 0.34980 Eigenvalues --- 0.35181 0.45709 0.55445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.24552561D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02944 0.00405 -0.04522 -0.01499 0.02672 Iteration 1 RMS(Cart)= 0.00397901 RMS(Int)= 0.00001389 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05783 0.00002 0.00009 0.00009 0.00018 2.05802 R2 2.05989 0.00000 -0.00001 -0.00006 -0.00007 2.05983 R3 2.06224 -0.00002 0.00000 -0.00008 -0.00008 2.06216 R4 2.84285 0.00006 -0.00004 0.00045 0.00041 2.84326 R5 2.06732 0.00005 0.00010 0.00026 0.00036 2.06768 R6 2.06494 0.00005 0.00005 0.00017 0.00023 2.06516 R7 2.93424 0.00004 -0.00005 -0.00172 -0.00178 2.93246 R8 2.59637 -0.00008 0.00009 -0.00039 -0.00029 2.59607 R9 2.06016 -0.00001 -0.00001 -0.00008 -0.00009 2.06007 R10 2.06135 -0.00003 0.00000 -0.00006 -0.00006 2.06129 R11 2.06136 -0.00002 -0.00002 -0.00007 -0.00008 2.06127 R12 2.84111 0.00015 0.00011 0.00102 0.00113 2.84224 R13 2.05743 -0.00003 0.00002 -0.00006 -0.00004 2.05739 R14 2.06088 -0.00003 0.00000 -0.00012 -0.00012 2.06076 R15 2.05997 -0.00003 -0.00003 -0.00013 -0.00016 2.05981 R16 2.85178 0.00003 0.00002 0.00035 0.00038 2.85216 R17 1.82661 0.00016 0.00010 0.00032 0.00042 1.82704 A1 1.91811 -0.00004 -0.00009 -0.00006 -0.00015 1.91796 A2 1.92981 -0.00003 0.00019 -0.00001 0.00018 1.92999 A3 1.89663 0.00001 -0.00035 0.00002 -0.00033 1.89629 A4 1.91505 -0.00008 0.00001 -0.00038 -0.00037 1.91467 A5 1.90035 0.00005 0.00013 0.00000 0.00013 1.90049 A6 1.90348 0.00009 0.00010 0.00045 0.00056 1.90404 A7 1.92720 -0.00010 -0.00060 -0.00199 -0.00259 1.92461 A8 1.84984 -0.00003 -0.00016 0.00048 0.00032 1.85016 A9 2.00093 0.00001 0.00026 0.00022 0.00047 2.00140 A10 1.83193 0.00004 0.00015 0.00095 0.00110 1.83303 A11 1.91684 0.00004 0.00035 0.00021 0.00056 1.91740 A12 1.92866 0.00003 -0.00004 0.00022 0.00018 1.92884 A13 1.91386 0.00006 0.00001 0.00009 0.00010 1.91396 A14 1.91548 0.00002 0.00005 0.00028 0.00033 1.91581 A15 1.90076 -0.00005 0.00005 -0.00040 -0.00036 1.90041 A16 1.92114 0.00004 0.00005 0.00024 0.00029 1.92143 A17 1.90533 -0.00011 -0.00003 -0.00065 -0.00068 1.90465 A18 1.90706 0.00005 -0.00012 0.00043 0.00030 1.90737 A19 1.92157 -0.00003 0.00000 -0.00039 -0.00039 1.92118 A20 1.93212 0.00004 0.00008 0.00075 0.00083 1.93294 A21 1.89272 0.00005 -0.00011 0.00032 0.00020 1.89293 A22 1.92012 0.00004 -0.00002 0.00028 0.00026 1.92038 A23 1.89889 -0.00005 0.00002 -0.00065 -0.00062 1.89827 A24 1.89773 -0.00005 0.00004 -0.00034 -0.00030 1.89743 A25 1.91696 -0.00013 0.00009 -0.00093 -0.00085 1.91612 A26 1.92198 0.00008 -0.00008 0.00075 0.00068 1.92265 A27 1.91254 0.00005 0.00001 0.00005 0.00005 1.91259 A28 1.89185 0.00004 -0.00007 0.00042 0.00036 1.89220 A29 1.89726 0.00007 0.00027 0.00032 0.00060 1.89785 A30 1.92298 -0.00011 -0.00022 -0.00062 -0.00084 1.92214 A31 1.94537 -0.00004 0.00011 -0.00076 -0.00065 1.94472 D1 1.05452 0.00002 0.00065 -0.00006 0.00059 1.05511 D2 3.13673 0.00004 0.00058 0.00034 0.00092 3.13765 D3 -1.02852 -0.00001 0.00026 0.00008 0.00034 -1.02818 D4 -3.13972 0.00001 0.00042 -0.00013 0.00029 -3.13943 D5 -1.05750 0.00003 0.00034 0.00028 0.00062 -1.05688 D6 1.06042 -0.00002 0.00003 0.00001 0.00004 1.06047 D7 -1.05045 0.00000 0.00057 -0.00033 0.00024 -1.05020 D8 1.03177 0.00002 0.00049 0.00008 0.00058 1.03234 D9 -3.13349 -0.00003 0.00018 -0.00018 0.00000 -3.13349 D10 1.11192 0.00005 0.00019 -0.00004 0.00014 1.11207 D11 -0.98865 0.00000 0.00027 -0.00066 -0.00039 -0.98905 D12 -3.07889 0.00008 0.00041 -0.00035 0.00006 -3.07882 D13 -3.13118 -0.00005 -0.00048 -0.00165 -0.00214 -3.13332 D14 1.05143 -0.00010 -0.00040 -0.00227 -0.00268 1.04875 D15 -1.03880 -0.00002 -0.00026 -0.00196 -0.00222 -1.04102 D16 -1.06569 0.00004 0.00000 -0.00076 -0.00076 -1.06645 D17 3.11692 -0.00001 0.00008 -0.00138 -0.00130 3.11562 D18 1.02668 0.00007 0.00022 -0.00106 -0.00084 1.02585 D19 -0.26943 -0.00004 -0.00292 0.00063 -0.00228 -0.27171 D20 -2.45097 0.00005 -0.00260 0.00296 0.00036 -2.45061 D21 1.81932 -0.00005 -0.00297 0.00157 -0.00140 1.81792 D22 1.08679 0.00004 -0.00086 -0.00768 -0.00854 1.07825 D23 -3.09895 -0.00005 -0.00084 -0.00810 -0.00894 -3.10789 D24 -1.02490 -0.00001 -0.00068 -0.00782 -0.00849 -1.03339 D25 -3.10722 0.00001 -0.00084 -0.00818 -0.00903 -3.11625 D26 -1.00977 -0.00007 -0.00082 -0.00861 -0.00944 -1.01920 D27 1.06428 -0.00004 -0.00066 -0.00833 -0.00898 1.05530 D28 -1.00538 0.00001 -0.00088 -0.00802 -0.00890 -1.01429 D29 1.09207 -0.00007 -0.00086 -0.00845 -0.00931 1.08276 D30 -3.11707 -0.00003 -0.00069 -0.00817 -0.00886 -3.12593 D31 1.11089 0.00000 -0.00048 0.00684 0.00636 1.11725 D32 -0.98423 0.00008 -0.00075 0.00775 0.00700 -0.97724 D33 -3.05497 0.00006 -0.00071 0.00740 0.00669 -3.04828 D34 -3.08231 -0.00004 -0.00053 0.00618 0.00565 -3.07666 D35 1.10575 0.00004 -0.00081 0.00709 0.00628 1.11203 D36 -0.96499 0.00002 -0.00077 0.00675 0.00598 -0.95901 D37 -0.99114 -0.00005 -0.00053 0.00594 0.00541 -0.98572 D38 -3.08626 0.00003 -0.00080 0.00685 0.00605 -3.08021 D39 1.12618 0.00001 -0.00076 0.00651 0.00575 1.13193 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015879 0.001800 NO RMS Displacement 0.003979 0.001200 NO Predicted change in Energy=-2.413854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129635 0.798981 -0.641806 2 1 0 1.933634 0.904495 0.085172 3 1 0 1.503604 0.306621 -1.539501 4 1 0 0.717415 1.775233 -0.902256 5 6 0 -0.506978 0.635380 1.241606 6 1 0 -0.958908 1.575281 0.910628 7 1 0 -1.276805 -0.043338 1.617110 8 6 0 -1.089573 -0.212192 -1.013841 9 1 0 -0.718821 -0.723456 -1.902411 10 1 0 -1.877778 -0.806876 -0.550271 11 1 0 -1.473981 0.771246 -1.287483 12 6 0 0.604440 -1.398722 0.337139 13 1 0 1.354991 -1.256480 1.112869 14 1 0 -0.206724 -2.024195 0.711306 15 1 0 1.046913 -1.852229 -0.549796 16 7 0 0.043172 -0.048810 -0.037956 17 8 0 0.488237 0.776116 2.178099 18 1 0 0.802403 1.689268 2.225058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089056 0.000000 3 H 1.090013 1.783799 0.000000 4 H 1.091250 1.792313 1.783534 0.000000 5 C 2.500502 2.714102 3.447475 2.719292 0.000000 6 H 2.715641 3.081904 3.698188 2.477214 1.094167 7 H 3.406340 3.681322 4.221058 3.692061 1.092838 8 C 2.466935 3.405084 2.696304 2.688404 2.478878 9 H 2.706239 3.692726 2.476274 3.050660 3.431641 10 H 3.410527 4.226043 3.694888 3.677799 2.677690 11 H 2.682627 3.676109 3.024137 2.441026 2.711060 12 C 2.462532 2.671152 2.690440 3.409231 2.488149 13 H 2.711934 2.461869 3.082278 3.695743 2.657562 14 H 3.403981 3.681086 3.663885 4.230043 2.728500 15 H 2.654095 2.964622 2.418412 3.659409 3.436844 16 N 1.504588 2.120800 2.124577 2.128086 1.551793 17 O 2.892020 2.546763 3.882261 3.246436 1.373783 18 H 3.019702 2.544536 4.071278 3.129650 1.947392 6 7 8 9 10 6 H 0.000000 7 H 1.794465 0.000000 8 C 2.629774 2.643003 0.000000 9 H 3.640744 3.627800 1.090140 0.000000 10 H 2.941636 2.375226 1.090785 1.782813 0.000000 11 H 2.396553 3.023092 1.090779 1.783966 1.788016 12 C 3.408466 2.648485 2.470360 2.687487 2.701700 13 H 3.662499 2.941482 3.404310 3.698205 3.663192 14 H 3.682626 2.426797 2.653094 2.964065 2.421954 15 H 4.231309 3.656122 2.733062 2.494295 3.105894 16 N 2.131115 2.116982 1.504047 2.124140 2.127718 17 O 2.083117 2.025237 3.695229 4.511792 3.943082 18 H 2.200668 2.773920 4.205424 5.017107 4.595276 11 12 13 14 15 11 H 0.000000 12 C 3.415844 0.000000 13 H 4.228055 1.088723 0.000000 14 H 3.662729 1.090506 1.785943 0.000000 15 H 3.712372 1.090002 1.792842 1.786493 0.000000 16 N 2.129687 1.509298 2.122200 2.127436 2.126451 17 O 3.982535 2.851765 2.453044 3.236695 3.829064 18 H 4.285165 3.624791 3.196834 4.135165 4.505752 16 17 18 16 N 0.000000 17 O 2.406136 0.000000 18 H 2.952725 0.966826 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400962 1.506339 -0.154118 2 1 0 -0.457730 1.912636 0.378436 3 1 0 1.322747 1.904651 0.269897 4 1 0 0.346784 1.754647 -1.215360 5 6 0 -0.903872 -0.579886 -0.598622 6 1 0 -0.872532 -0.353523 -1.668659 7 1 0 -0.827674 -1.658060 -0.437288 8 6 0 1.571662 -0.588165 -0.727078 9 1 0 2.493081 -0.205031 -0.288216 10 1 0 1.540088 -1.673685 -0.624792 11 1 0 1.521008 -0.309451 -1.780431 12 6 0 0.463037 -0.346070 1.467237 13 1 0 -0.442818 0.017361 1.949586 14 1 0 0.528491 -1.430451 1.562300 15 1 0 1.346421 0.120877 1.902780 16 7 0 0.399844 0.009859 0.001870 17 8 0 -2.003677 -0.086028 0.060021 18 1 0 -2.458091 0.585942 -0.466018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527366 2.6816279 2.6746746 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9296329475 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005639 -0.000010 -0.000600 Ang= -0.65 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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. SCF Done: E(RB3LYP) = -289.394714580 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0096 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 -0.000049781 -0.000033523 0.000111543 2 1 -0.000019818 -0.000004307 -0.000054944 3 1 0.000023822 0.000014301 -0.000025004 4 1 -0.000008861 0.000008282 -0.000006847 5 6 -0.000181535 0.000081651 0.000201766 6 1 0.000055923 -0.000023479 -0.000001378 7 1 0.000015755 -0.000059955 -0.000017551 8 6 0.000019703 -0.000013467 0.000032225 9 1 0.000039128 -0.000000179 -0.000010082 10 1 0.000032501 0.000027968 0.000026470 11 1 0.000026433 0.000017482 -0.000006267 12 6 -0.000039231 0.000010982 0.000002735 13 1 0.000010182 0.000006217 -0.000030405 14 1 0.000007352 -0.000010332 0.000022435 15 1 0.000001481 -0.000011417 -0.000000838 16 7 0.000045457 -0.000122191 -0.000343201 17 8 0.000005969 0.000179066 0.000071318 18 1 0.000015519 -0.000067098 0.000028024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343201 RMS 0.000074172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309555 RMS 0.000048396 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.57D-07 DEPred=-2.41D-06 R= 3.14D-01 Trust test= 3.14D-01 RLast= 3.33D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00236 0.00285 0.00356 0.00532 0.00541 Eigenvalues --- 0.04486 0.04865 0.05076 0.05720 0.05756 Eigenvalues --- 0.05807 0.05837 0.05906 0.05909 0.06091 Eigenvalues --- 0.06285 0.09460 0.13646 0.14412 0.14511 Eigenvalues --- 0.15493 0.15593 0.15963 0.16000 0.16008 Eigenvalues --- 0.16049 0.16134 0.16261 0.16670 0.17267 Eigenvalues --- 0.19603 0.27730 0.31380 0.31957 0.32388 Eigenvalues --- 0.34488 0.34788 0.34792 0.34794 0.34796 Eigenvalues --- 0.34798 0.34809 0.34835 0.34878 0.35036 Eigenvalues --- 0.35307 0.47068 0.55783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.61908713D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67138 0.18113 0.10972 -0.00001 0.03779 Iteration 1 RMS(Cart)= 0.00180764 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00005 -0.00008 -0.00003 -0.00011 2.05790 R2 2.05983 0.00002 0.00007 0.00003 0.00009 2.05992 R3 2.06216 0.00001 0.00003 0.00000 0.00003 2.06219 R4 2.84326 -0.00006 -0.00036 -0.00004 -0.00040 2.84286 R5 2.06768 -0.00004 -0.00017 0.00004 -0.00013 2.06754 R6 2.06516 0.00002 -0.00015 0.00011 -0.00004 2.06512 R7 2.93246 0.00031 0.00210 0.00004 0.00214 2.93460 R8 2.59607 0.00010 -0.00027 0.00003 -0.00024 2.59583 R9 2.06007 0.00002 0.00006 0.00001 0.00006 2.06013 R10 2.06129 -0.00003 0.00001 -0.00007 -0.00006 2.06123 R11 2.06127 0.00001 0.00005 -0.00002 0.00003 2.06130 R12 2.84224 -0.00012 -0.00060 0.00011 -0.00048 2.84175 R13 2.05739 -0.00002 0.00000 -0.00001 0.00000 2.05738 R14 2.06076 0.00001 0.00005 -0.00001 0.00003 2.06079 R15 2.05981 0.00001 0.00009 -0.00004 0.00005 2.05986 R16 2.85216 -0.00001 -0.00035 0.00010 -0.00026 2.85190 R17 1.82704 -0.00006 -0.00013 0.00007 -0.00006 1.82698 A1 1.91796 -0.00003 -0.00018 -0.00011 -0.00028 1.91768 A2 1.92999 0.00000 -0.00010 0.00010 0.00000 1.92999 A3 1.89629 0.00003 0.00039 -0.00003 0.00036 1.89665 A4 1.91467 -0.00002 -0.00004 -0.00016 -0.00020 1.91447 A5 1.90049 0.00003 0.00006 0.00014 0.00020 1.90068 A6 1.90404 -0.00001 -0.00012 0.00006 -0.00006 1.90397 A7 1.92461 0.00005 0.00130 -0.00046 0.00084 1.92545 A8 1.85016 -0.00006 -0.00051 -0.00016 -0.00068 1.84948 A9 2.00140 -0.00006 -0.00004 -0.00006 -0.00009 2.00131 A10 1.83303 -0.00008 -0.00080 0.00007 -0.00074 1.83229 A11 1.91740 -0.00002 -0.00036 0.00031 -0.00005 1.91735 A12 1.92884 0.00017 0.00035 0.00031 0.00066 1.92949 A13 1.91396 0.00004 -0.00002 0.00026 0.00025 1.91421 A14 1.91581 0.00002 -0.00016 0.00010 -0.00006 1.91575 A15 1.90041 -0.00003 0.00013 -0.00022 -0.00008 1.90033 A16 1.92143 0.00003 -0.00010 0.00018 0.00008 1.92151 A17 1.90465 -0.00004 0.00018 -0.00030 -0.00012 1.90454 A18 1.90737 -0.00002 -0.00003 -0.00003 -0.00007 1.90730 A19 1.92118 0.00000 0.00001 -0.00012 -0.00011 1.92107 A20 1.93294 -0.00001 -0.00031 0.00011 -0.00020 1.93274 A21 1.89293 -0.00001 0.00004 -0.00005 0.00000 1.89292 A22 1.92038 -0.00001 -0.00014 0.00008 -0.00006 1.92032 A23 1.89827 0.00002 0.00026 -0.00002 0.00024 1.89851 A24 1.89743 0.00001 0.00016 -0.00001 0.00015 1.89758 A25 1.91612 0.00001 0.00007 -0.00019 -0.00013 1.91599 A26 1.92265 -0.00003 -0.00010 0.00006 -0.00003 1.92262 A27 1.91259 0.00002 0.00017 0.00015 0.00033 1.91292 A28 1.89220 0.00000 -0.00022 0.00000 -0.00023 1.89198 A29 1.89785 -0.00001 -0.00035 0.00012 -0.00023 1.89762 A30 1.92214 0.00001 0.00042 -0.00014 0.00028 1.92243 A31 1.94472 0.00009 0.00029 0.00018 0.00047 1.94518 D1 1.05511 0.00001 0.00025 0.00128 0.00154 1.05665 D2 3.13765 0.00000 -0.00004 0.00120 0.00116 3.13881 D3 -1.02818 0.00000 0.00054 0.00116 0.00170 -1.02648 D4 -3.13943 0.00001 0.00030 0.00122 0.00152 -3.13791 D5 -1.05688 0.00000 0.00001 0.00113 0.00114 -1.05574 D6 1.06047 0.00001 0.00059 0.00110 0.00168 1.06215 D7 -1.05020 0.00000 0.00021 0.00114 0.00135 -1.04885 D8 1.03234 -0.00001 -0.00008 0.00106 0.00098 1.03332 D9 -3.13349 0.00000 0.00050 0.00102 0.00152 -3.13197 D10 1.11207 -0.00001 0.00156 -0.00027 0.00129 1.11335 D11 -0.98905 0.00001 0.00177 -0.00023 0.00155 -0.98750 D12 -3.07882 0.00001 0.00160 -0.00013 0.00147 -3.07735 D13 -3.13332 -0.00002 0.00244 -0.00084 0.00160 -3.13172 D14 1.04875 0.00001 0.00265 -0.00079 0.00185 1.05061 D15 -1.04102 0.00000 0.00248 -0.00070 0.00178 -1.03924 D16 -1.06645 0.00000 0.00173 -0.00028 0.00145 -1.06500 D17 3.11562 0.00003 0.00194 -0.00024 0.00171 3.11733 D18 1.02585 0.00002 0.00177 -0.00014 0.00163 1.02748 D19 -0.27171 0.00000 -0.00121 -0.00188 -0.00308 -0.27480 D20 -2.45061 -0.00001 -0.00263 -0.00147 -0.00409 -2.45470 D21 1.81792 0.00000 -0.00164 -0.00190 -0.00354 1.81437 D22 1.07825 0.00000 0.00308 0.00014 0.00322 1.08147 D23 -3.10789 0.00000 0.00296 -0.00006 0.00290 -3.10499 D24 -1.03339 -0.00001 0.00264 0.00000 0.00265 -1.03074 D25 -3.11625 0.00001 0.00324 0.00015 0.00340 -3.11285 D26 -1.01920 0.00001 0.00313 -0.00005 0.00308 -1.01612 D27 1.05530 0.00001 0.00281 0.00001 0.00283 1.05812 D28 -1.01429 0.00001 0.00321 0.00017 0.00338 -1.01090 D29 1.08276 0.00001 0.00310 -0.00003 0.00307 1.08582 D30 -3.12593 0.00000 0.00278 0.00003 0.00281 -3.12312 D31 1.11725 -0.00001 -0.00179 -0.00157 -0.00335 1.11390 D32 -0.97724 -0.00002 -0.00176 -0.00149 -0.00325 -0.98049 D33 -3.04828 -0.00002 -0.00152 -0.00148 -0.00300 -3.05128 D34 -3.07666 0.00000 -0.00161 -0.00174 -0.00335 -3.08001 D35 1.11203 -0.00002 -0.00158 -0.00167 -0.00325 1.10879 D36 -0.95901 -0.00002 -0.00134 -0.00166 -0.00300 -0.96201 D37 -0.98572 0.00001 -0.00153 -0.00166 -0.00319 -0.98892 D38 -3.08021 -0.00001 -0.00150 -0.00159 -0.00309 -3.08330 D39 1.13193 -0.00001 -0.00127 -0.00158 -0.00284 1.12909 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.005228 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-8.585659D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129627 0.799072 -0.641296 2 1 0 1.934224 0.903406 0.085098 3 1 0 1.503092 0.308096 -1.540018 4 1 0 0.717485 1.775793 -0.900163 5 6 0 -0.507640 0.634977 1.242366 6 1 0 -0.960654 1.574050 0.910750 7 1 0 -1.276099 -0.045319 1.617752 8 6 0 -1.089050 -0.211936 -1.014203 9 1 0 -0.718800 -0.725464 -1.901718 10 1 0 -1.878631 -0.804109 -0.549836 11 1 0 -1.471231 0.771843 -1.289791 12 6 0 0.604450 -1.399013 0.336797 13 1 0 1.357037 -1.256581 1.110516 14 1 0 -0.206120 -2.023673 0.713653 15 1 0 1.044556 -1.853839 -0.550672 16 7 0 0.043366 -0.049159 -0.038231 17 8 0 0.487069 0.777641 2.178921 18 1 0 0.802193 1.690538 2.223741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088995 0.000000 3 H 1.090062 1.783612 0.000000 4 H 1.091264 1.792276 1.783460 0.000000 5 C 2.501150 2.715515 3.448414 2.718975 0.000000 6 H 2.716379 3.084118 3.698507 2.477147 1.094098 7 H 3.406436 3.681749 4.221412 3.691980 1.092816 8 C 2.466521 3.404796 2.695573 2.688427 2.479397 9 H 2.707316 3.693128 2.477071 3.053247 3.432296 10 H 3.410010 4.225709 3.695066 3.676744 2.676299 11 H 2.680625 3.674882 3.020641 2.439304 2.712759 12 C 2.462530 2.670727 2.691509 3.409141 2.488758 13 H 2.710400 2.459709 3.081376 3.694205 2.659398 14 H 3.404114 3.680210 3.665732 4.230058 2.727430 15 H 2.655821 2.966161 2.421369 3.661059 3.437806 16 N 1.504375 2.120833 2.124570 2.127866 1.552926 17 O 2.892570 2.548366 3.883721 3.245020 1.373657 18 H 3.018337 2.544576 4.070416 3.126215 1.947554 6 7 8 9 10 6 H 0.000000 7 H 1.794913 0.000000 8 C 2.629007 2.643849 0.000000 9 H 3.640912 3.627651 1.090174 0.000000 10 H 2.937965 2.374288 1.090754 1.782969 0.000000 11 H 2.397209 3.026489 1.090795 1.783967 1.788053 12 C 3.408530 2.647601 2.470282 2.686189 2.702909 13 H 3.663887 2.942422 3.404270 3.696584 3.664839 14 H 3.681275 2.424074 2.654702 2.964516 2.425084 15 H 4.231672 3.654893 2.731846 2.491582 3.105955 16 N 2.131532 2.117376 1.503790 2.123882 2.127384 17 O 2.082889 2.025076 3.695870 4.512767 3.942662 18 H 2.201168 2.774836 4.204817 5.016961 4.593780 11 12 13 14 15 11 H 0.000000 12 C 3.415678 0.000000 13 H 4.227893 1.088721 0.000000 14 H 3.664588 1.090524 1.785886 0.000000 15 H 3.710754 1.090029 1.792737 1.786491 0.000000 16 N 2.129426 1.509161 2.122078 2.127505 2.126464 17 O 3.983332 2.853948 2.456908 3.236492 3.832253 18 H 4.284550 3.625601 3.198849 4.134299 4.507629 16 17 18 16 N 0.000000 17 O 2.407536 0.000000 18 H 2.952775 0.966795 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401125 1.507450 -0.140629 2 1 0 -0.456070 1.909381 0.397494 3 1 0 1.323949 1.902199 0.284581 4 1 0 0.344502 1.765067 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783632 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902475 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525137 2.6804025 2.6735500 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9012691988 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004529 -0.000344 0.000128 Ang= -0.52 deg. Keep R1 ints in memory in canonical form, NReq=65943271. 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. SCF Done: E(RB3LYP) = -289.394714375 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0096 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 -0.000004409 -0.000020203 0.000014816 2 1 -0.000005492 -0.000000967 -0.000001771 3 1 0.000009847 0.000004976 -0.000006116 4 1 -0.000010293 0.000001605 -0.000008713 5 6 -0.000012458 0.000013738 -0.000003611 6 1 -0.000007645 -0.000009115 0.000001213 7 1 0.000011667 -0.000012459 0.000003140 8 6 -0.000002142 -0.000011976 -0.000007872 9 1 0.000007658 0.000003095 0.000000892 10 1 -0.000001101 -0.000005298 -0.000001107 11 1 0.000007689 0.000006062 -0.000000306 12 6 -0.000000490 0.000007935 -0.000002259 13 1 0.000004210 0.000004564 -0.000001903 14 1 -0.000001340 -0.000003078 0.000004216 15 1 0.000005163 0.000004210 -0.000001337 16 7 0.000017996 0.000027731 0.000011521 17 8 -0.000012819 0.000004558 0.000000361 18 1 -0.000006042 -0.000015379 -0.000001163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027731 RMS 0.000008716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016515 RMS 0.000006126 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= 2.05D-07 DEPred=-8.59D-07 R=-2.39D-01 Trust test=-2.39D-01 RLast= 1.62D-02 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00291 0.00356 0.00498 0.00527 Eigenvalues --- 0.04563 0.04877 0.05105 0.05711 0.05746 Eigenvalues --- 0.05807 0.05833 0.05879 0.05904 0.06159 Eigenvalues --- 0.06348 0.09731 0.13624 0.14489 0.14613 Eigenvalues --- 0.15514 0.15671 0.15851 0.15996 0.16000 Eigenvalues --- 0.16050 0.16144 0.16278 0.16593 0.17240 Eigenvalues --- 0.20292 0.27180 0.31419 0.31896 0.32500 Eigenvalues --- 0.34490 0.34771 0.34792 0.34794 0.34797 Eigenvalues --- 0.34799 0.34809 0.34814 0.34880 0.35042 Eigenvalues --- 0.35176 0.47403 0.55639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.61398001D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02305 -0.05390 0.04136 -0.00462 -0.00589 Iteration 1 RMS(Cart)= 0.00024966 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05790 -0.00001 0.00000 -0.00002 -0.00002 2.05788 R2 2.05992 0.00001 0.00000 0.00003 0.00003 2.05995 R3 2.06219 0.00001 0.00000 0.00001 0.00001 2.06220 R4 2.84286 -0.00002 -0.00001 -0.00005 -0.00006 2.84280 R5 2.06754 0.00000 -0.00001 -0.00001 -0.00001 2.06753 R6 2.06512 0.00000 0.00000 0.00000 -0.00001 2.06512 R7 2.93460 0.00000 0.00000 0.00008 0.00008 2.93469 R8 2.59583 -0.00001 0.00002 -0.00005 -0.00003 2.59580 R9 2.06013 0.00000 0.00000 -0.00001 0.00000 2.06012 R10 2.06123 0.00000 0.00000 0.00001 0.00001 2.06124 R11 2.06130 0.00000 0.00000 0.00001 0.00001 2.06131 R12 2.84175 0.00000 -0.00002 0.00001 -0.00002 2.84173 R13 2.05738 0.00000 0.00000 0.00000 0.00000 2.05739 R14 2.06079 0.00001 0.00000 0.00001 0.00002 2.06081 R15 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R16 2.85190 -0.00001 0.00000 -0.00004 -0.00004 2.85186 R17 1.82698 -0.00002 -0.00001 -0.00002 -0.00003 1.82695 A1 1.91768 0.00000 0.00001 -0.00006 -0.00005 1.91763 A2 1.92999 0.00001 0.00000 0.00006 0.00006 1.93005 A3 1.89665 0.00000 -0.00001 0.00003 0.00003 1.89668 A4 1.91447 0.00000 0.00002 -0.00009 -0.00007 1.91440 A5 1.90068 0.00001 0.00000 0.00007 0.00007 1.90075 A6 1.90397 -0.00001 -0.00002 -0.00001 -0.00003 1.90395 A7 1.92545 0.00000 0.00005 0.00002 0.00007 1.92552 A8 1.84948 0.00000 0.00000 0.00002 0.00003 1.84951 A9 2.00131 0.00001 -0.00001 0.00011 0.00010 2.00141 A10 1.83229 0.00000 -0.00002 -0.00008 -0.00010 1.83219 A11 1.91735 -0.00001 -0.00002 -0.00010 -0.00012 1.91723 A12 1.92949 -0.00001 -0.00001 0.00001 0.00000 1.92949 A13 1.91421 0.00000 0.00000 0.00005 0.00005 1.91426 A14 1.91575 0.00000 -0.00001 0.00000 0.00000 1.91574 A15 1.90033 0.00000 0.00001 -0.00005 -0.00004 1.90029 A16 1.92151 0.00001 0.00000 0.00005 0.00005 1.92156 A17 1.90454 0.00001 0.00002 0.00001 0.00003 1.90457 A18 1.90730 -0.00001 -0.00002 -0.00007 -0.00009 1.90721 A19 1.92107 0.00000 0.00002 -0.00003 -0.00001 1.92106 A20 1.93274 0.00000 -0.00002 0.00001 -0.00001 1.93273 A21 1.89292 0.00000 -0.00002 0.00001 -0.00001 1.89291 A22 1.92032 0.00000 0.00000 0.00003 0.00003 1.92035 A23 1.89851 0.00000 0.00002 0.00000 0.00001 1.89852 A24 1.89758 0.00000 0.00001 -0.00002 -0.00001 1.89757 A25 1.91599 0.00002 0.00004 0.00012 0.00016 1.91615 A26 1.92262 -0.00001 -0.00003 -0.00003 -0.00006 1.92255 A27 1.91292 0.00000 -0.00001 0.00000 -0.00002 1.91290 A28 1.89198 0.00000 -0.00001 -0.00001 -0.00002 1.89196 A29 1.89762 -0.00001 0.00000 -0.00006 -0.00006 1.89756 A30 1.92243 0.00001 0.00002 -0.00002 0.00000 1.92243 A31 1.94518 0.00000 0.00003 0.00003 0.00006 1.94525 D1 1.05665 0.00000 -0.00006 -0.00038 -0.00044 1.05621 D2 3.13881 0.00000 -0.00006 -0.00034 -0.00040 3.13842 D3 -1.02648 0.00000 -0.00007 -0.00038 -0.00045 -1.02693 D4 -3.13791 0.00000 -0.00005 -0.00039 -0.00045 -3.13836 D5 -1.05574 0.00000 -0.00006 -0.00035 -0.00040 -1.05615 D6 1.06215 0.00000 -0.00006 -0.00039 -0.00046 1.06169 D7 -1.04885 -0.00001 -0.00004 -0.00047 -0.00051 -1.04936 D8 1.03332 0.00000 -0.00005 -0.00042 -0.00047 1.03285 D9 -3.13197 0.00000 -0.00006 -0.00047 -0.00052 -3.13250 D10 1.11335 0.00000 0.00005 0.00026 0.00031 1.11367 D11 -0.98750 0.00001 0.00007 0.00024 0.00030 -0.98720 D12 -3.07735 0.00000 0.00005 0.00030 0.00035 -3.07701 D13 -3.13172 0.00001 0.00010 0.00026 0.00036 -3.13136 D14 1.05061 0.00001 0.00012 0.00023 0.00035 1.05096 D15 -1.03924 0.00001 0.00010 0.00029 0.00039 -1.03885 D16 -1.06500 -0.00001 0.00006 0.00010 0.00016 -1.06484 D17 3.11733 0.00000 0.00008 0.00007 0.00016 3.11748 D18 1.02748 -0.00001 0.00007 0.00013 0.00020 1.02768 D19 -0.27480 0.00000 0.00011 -0.00072 -0.00061 -0.27541 D20 -2.45470 -0.00001 0.00007 -0.00075 -0.00068 -2.45538 D21 1.81437 0.00000 0.00010 -0.00060 -0.00050 1.81387 D22 1.08147 -0.00001 0.00028 -0.00039 -0.00011 1.08136 D23 -3.10499 0.00000 0.00031 -0.00027 0.00004 -3.10495 D24 -1.03074 0.00000 0.00031 -0.00036 -0.00005 -1.03079 D25 -3.11285 -0.00001 0.00030 -0.00035 -0.00005 -3.11290 D26 -1.01612 0.00001 0.00033 -0.00023 0.00010 -1.01603 D27 1.05812 0.00000 0.00033 -0.00032 0.00001 1.05814 D28 -1.01090 0.00000 0.00030 -0.00033 -0.00003 -1.01093 D29 1.08582 0.00001 0.00032 -0.00020 0.00012 1.08594 D30 -3.12312 0.00000 0.00032 -0.00029 0.00003 -3.12308 D31 1.11390 0.00000 -0.00033 0.00010 -0.00023 1.11367 D32 -0.98049 -0.00001 -0.00037 -0.00001 -0.00038 -0.98087 D33 -3.05128 0.00000 -0.00036 0.00004 -0.00032 -3.05160 D34 -3.08001 0.00001 -0.00030 0.00006 -0.00024 -3.08025 D35 1.10879 -0.00001 -0.00034 -0.00005 -0.00039 1.10840 D36 -0.96201 0.00000 -0.00034 0.00001 -0.00033 -0.96234 D37 -0.98892 0.00001 -0.00029 0.00009 -0.00020 -0.98912 D38 -3.08330 0.00000 -0.00033 -0.00002 -0.00035 -3.08365 D39 1.12909 0.00000 -0.00033 0.00004 -0.00029 1.12880 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.298550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0928 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5529 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3737 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0902 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0908 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0887 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(12,15) 1.09 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8747 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5804 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6702 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6911 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.901 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0897 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3203 -DE/DX = 0.0 ! ! A8 A(6,5,16) 105.9677 -DE/DX = 0.0 ! ! A9 A(6,5,17) 114.6666 -DE/DX = 0.0 ! ! A10 A(7,5,16) 104.9824 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.856 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5517 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6762 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.7642 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.8807 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.0947 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.1219 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.2802 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.069 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.7378 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.4566 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0263 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.7763 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.7236 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7781 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1579 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6022 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4024 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7256 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.147 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4509 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.5413 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 179.8407 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -58.813 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.7891 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -60.4897 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 60.8565 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -60.0946 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 59.2048 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) -179.4489 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 63.7905 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -56.5797 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -176.3194 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -179.4344 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 60.1954 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -59.5443 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -61.0201 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 178.6097 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 58.87 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) -15.7448 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) -140.644 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) 103.9559 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 61.9635 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) -177.9029 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -59.0573 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -178.3532 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) -58.2196 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 60.626 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) -57.9206 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) 62.213 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) -178.9414 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 63.8217 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -56.1777 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) -174.8255 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -176.4718 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 63.5288 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) -55.119 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) -56.6608 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) -176.6602 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) 64.692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.129627 0.799072 -0.641296 2 1 0 1.934224 0.903406 0.085098 3 1 0 1.503092 0.308096 -1.540018 4 1 0 0.717485 1.775793 -0.900163 5 6 0 -0.507640 0.634977 1.242366 6 1 0 -0.960654 1.574050 0.910750 7 1 0 -1.276099 -0.045319 1.617752 8 6 0 -1.089050 -0.211936 -1.014203 9 1 0 -0.718800 -0.725464 -1.901718 10 1 0 -1.878631 -0.804109 -0.549836 11 1 0 -1.471231 0.771843 -1.289791 12 6 0 0.604450 -1.399013 0.336797 13 1 0 1.357037 -1.256581 1.110516 14 1 0 -0.206120 -2.023673 0.713653 15 1 0 1.044556 -1.853839 -0.550672 16 7 0 0.043366 -0.049159 -0.038231 17 8 0 0.487069 0.777641 2.178921 18 1 0 0.802193 1.690538 2.223741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088995 0.000000 3 H 1.090062 1.783612 0.000000 4 H 1.091264 1.792276 1.783460 0.000000 5 C 2.501150 2.715515 3.448414 2.718975 0.000000 6 H 2.716379 3.084118 3.698507 2.477147 1.094098 7 H 3.406436 3.681749 4.221412 3.691980 1.092816 8 C 2.466521 3.404796 2.695573 2.688427 2.479397 9 H 2.707316 3.693128 2.477071 3.053247 3.432296 10 H 3.410010 4.225709 3.695066 3.676744 2.676299 11 H 2.680625 3.674882 3.020641 2.439304 2.712759 12 C 2.462530 2.670727 2.691509 3.409141 2.488758 13 H 2.710400 2.459709 3.081376 3.694205 2.659398 14 H 3.404114 3.680210 3.665732 4.230058 2.727430 15 H 2.655821 2.966161 2.421369 3.661059 3.437806 16 N 1.504375 2.120833 2.124570 2.127866 1.552926 17 O 2.892570 2.548366 3.883721 3.245020 1.373657 18 H 3.018337 2.544576 4.070416 3.126215 1.947554 6 7 8 9 10 6 H 0.000000 7 H 1.794913 0.000000 8 C 2.629007 2.643849 0.000000 9 H 3.640912 3.627651 1.090174 0.000000 10 H 2.937965 2.374288 1.090754 1.782969 0.000000 11 H 2.397209 3.026489 1.090795 1.783967 1.788053 12 C 3.408530 2.647601 2.470282 2.686189 2.702909 13 H 3.663887 2.942422 3.404270 3.696584 3.664839 14 H 3.681275 2.424074 2.654702 2.964516 2.425084 15 H 4.231672 3.654893 2.731846 2.491582 3.105955 16 N 2.131532 2.117376 1.503790 2.123882 2.127384 17 O 2.082889 2.025076 3.695870 4.512767 3.942662 18 H 2.201168 2.774836 4.204817 5.016961 4.593780 11 12 13 14 15 11 H 0.000000 12 C 3.415678 0.000000 13 H 4.227893 1.088721 0.000000 14 H 3.664588 1.090524 1.785886 0.000000 15 H 3.710754 1.090029 1.792737 1.786491 0.000000 16 N 2.129426 1.509161 2.122078 2.127505 2.126464 17 O 3.983332 2.853948 2.456908 3.236492 3.832253 18 H 4.284550 3.625601 3.198849 4.134299 4.507629 16 17 18 16 N 0.000000 17 O 2.407536 0.000000 18 H 2.952775 0.966795 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401125 1.507450 -0.140629 2 1 0 -0.456070 1.909381 0.397494 3 1 0 1.323949 1.902199 0.284581 4 1 0 0.344502 1.765067 -1.199537 5 6 0 -0.904898 -0.574963 -0.602812 6 1 0 -0.873285 -0.339942 -1.670902 7 1 0 -0.828589 -1.654248 -0.449298 8 6 0 1.571041 -0.581441 -0.733550 9 1 0 2.493022 -0.204597 -0.290360 10 1 0 1.537689 -1.667975 -0.643688 11 1 0 1.520761 -0.290523 -1.783632 12 6 0 0.464731 -0.359439 1.463968 13 1 0 -0.439215 0.002447 1.951035 14 1 0 0.526947 -1.444830 1.549402 15 1 0 1.350159 0.100878 1.902475 16 7 0 0.400334 0.009862 0.002108 17 8 0 -2.004606 -0.086097 0.059446 18 1 0 -2.457357 0.592243 -0.459749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525137 2.6804025 2.6735500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35131 -14.63752 -10.47073 -10.41272 -10.41093 Alpha occ. eigenvalues -- -10.40417 -1.24403 -1.17539 -0.92492 -0.91949 Alpha occ. eigenvalues -- -0.90386 -0.80328 -0.73458 -0.70801 -0.69722 Alpha occ. eigenvalues -- -0.66944 -0.63566 -0.60343 -0.59481 -0.58363 Alpha occ. eigenvalues -- -0.57759 -0.57475 -0.57241 -0.52931 -0.48762 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06801 -0.06444 -0.06155 Alpha virt. eigenvalues -- -0.05043 -0.02873 -0.02501 -0.01879 -0.01201 Alpha virt. eigenvalues -- 0.00026 0.00602 0.01059 0.02301 0.03741 Alpha virt. eigenvalues -- 0.04676 0.07485 0.29051 0.29679 0.30071 Alpha virt. eigenvalues -- 0.31336 0.33230 0.37271 0.42204 0.43049 Alpha virt. eigenvalues -- 0.46487 0.53802 0.54797 0.56260 0.58430 Alpha virt. eigenvalues -- 0.59622 0.62392 0.64453 0.66462 0.66786 Alpha virt. eigenvalues -- 0.68396 0.69451 0.70824 0.72210 0.73162 Alpha virt. eigenvalues -- 0.74011 0.74219 0.75658 0.77510 0.78097 Alpha virt. eigenvalues -- 0.83386 0.89922 0.99102 1.03814 1.06058 Alpha virt. eigenvalues -- 1.19278 1.26008 1.26801 1.27809 1.30656 Alpha virt. eigenvalues -- 1.31473 1.42935 1.43195 1.55163 1.60229 Alpha virt. eigenvalues -- 1.60797 1.62958 1.63718 1.64985 1.65630 Alpha virt. eigenvalues -- 1.68964 1.69920 1.72332 1.82406 1.82531 Alpha virt. eigenvalues -- 1.83678 1.85789 1.86331 1.87876 1.89290 Alpha virt. eigenvalues -- 1.90833 1.91280 1.91712 1.93143 1.93509 Alpha virt. eigenvalues -- 2.05322 2.11106 2.11945 2.14353 2.20437 Alpha virt. eigenvalues -- 2.22425 2.23111 2.27108 2.39899 2.40665 Alpha virt. eigenvalues -- 2.41751 2.44849 2.45109 2.46135 2.47686 Alpha virt. eigenvalues -- 2.48935 2.50536 2.53000 2.63699 2.66913 Alpha virt. eigenvalues -- 2.68460 2.70210 2.73449 2.74429 2.74803 Alpha virt. eigenvalues -- 2.76840 2.81849 2.97621 3.03961 3.04958 Alpha virt. eigenvalues -- 3.06837 3.21018 3.22191 3.22351 3.23887 Alpha virt. eigenvalues -- 3.25583 3.28284 3.31120 3.33357 3.79777 Alpha virt. eigenvalues -- 3.98782 4.31198 4.33470 4.34006 4.34744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942822 0.386649 0.392141 0.387530 -0.033158 -0.005388 2 H 0.386649 0.498251 -0.021877 -0.023886 -0.003736 0.000186 3 H 0.392141 -0.021877 0.493683 -0.023199 0.003678 -0.000040 4 H 0.387530 -0.023886 -0.023199 0.514732 -0.002094 0.003609 5 C -0.033158 -0.003736 0.003678 -0.002094 4.734002 0.386322 6 H -0.005388 0.000186 -0.000040 0.003609 0.386322 0.556265 7 H 0.004594 0.000224 -0.000144 -0.000034 0.402656 -0.033467 8 C -0.042077 0.004097 -0.002649 -0.003142 -0.035607 0.000303 9 H -0.003458 -0.000053 0.002957 -0.000343 0.002801 -0.000069 10 H 0.004069 -0.000187 0.000011 0.000003 -0.002567 -0.000729 11 H -0.003071 0.000035 -0.000386 0.003250 -0.003346 0.003957 12 C -0.046614 -0.002796 -0.003375 0.003934 -0.039810 0.004335 13 H -0.003002 0.003208 -0.000304 0.000012 -0.005828 0.000341 14 H 0.003875 0.000043 0.000018 -0.000202 -0.002216 -0.000023 15 H -0.003234 -0.000544 0.003398 0.000050 0.003543 -0.000158 16 N 0.225071 -0.032502 -0.028500 -0.030449 0.165927 -0.039465 17 O -0.000066 0.010572 0.000204 -0.000482 0.274755 -0.025097 18 H 0.001966 0.000196 -0.000018 -0.000044 -0.025473 -0.011222 7 8 9 10 11 12 1 C 0.004594 -0.042077 -0.003458 0.004069 -0.003071 -0.046614 2 H 0.000224 0.004097 -0.000053 -0.000187 0.000035 -0.002796 3 H -0.000144 -0.002649 0.002957 0.000011 -0.000386 -0.003375 4 H -0.000034 -0.003142 -0.000343 0.000003 0.003250 0.003934 5 C 0.402656 -0.035607 0.002801 -0.002567 -0.003346 -0.039810 6 H -0.033467 0.000303 -0.000069 -0.000729 0.003957 0.004335 7 H 0.530590 -0.000481 -0.000247 0.004616 -0.000401 -0.004788 8 C -0.000481 4.920434 0.391289 0.389734 0.389127 -0.043565 9 H -0.000247 0.391289 0.496922 -0.023152 -0.023207 -0.002415 10 H 0.004616 0.389734 -0.023152 0.501432 -0.023633 -0.003448 11 H -0.000401 0.389127 -0.023207 -0.023633 0.506243 0.003940 12 C -0.004788 -0.043565 -0.002415 -0.003448 0.003940 4.938376 13 H -0.000244 0.003707 0.000005 0.000018 -0.000181 0.389109 14 H 0.003707 -0.002733 -0.000519 0.003278 0.000044 0.389073 15 H -0.000042 -0.003263 0.003075 -0.000320 -0.000010 0.391130 16 N -0.048988 0.232403 -0.027532 -0.029907 -0.029727 0.234247 17 O -0.037703 0.002110 -0.000081 0.000045 0.000027 -0.004552 18 H 0.005452 -0.000082 0.000003 0.000004 -0.000013 0.000029 13 14 15 16 17 18 1 C -0.003002 0.003875 -0.003234 0.225071 -0.000066 0.001966 2 H 0.003208 0.000043 -0.000544 -0.032502 0.010572 0.000196 3 H -0.000304 0.000018 0.003398 -0.028500 0.000204 -0.000018 4 H 0.000012 -0.000202 0.000050 -0.030449 -0.000482 -0.000044 5 C -0.005828 -0.002216 0.003543 0.165927 0.274755 -0.025473 6 H 0.000341 -0.000023 -0.000158 -0.039465 -0.025097 -0.011222 7 H -0.000244 0.003707 -0.000042 -0.048988 -0.037703 0.005452 8 C 0.003707 -0.002733 -0.003263 0.232403 0.002110 -0.000082 9 H 0.000005 -0.000519 0.003075 -0.027532 -0.000081 0.000003 10 H 0.000018 0.003278 -0.000320 -0.029907 0.000045 0.000004 11 H -0.000181 0.000044 -0.000010 -0.029727 0.000027 -0.000013 12 C 0.389109 0.389073 0.391130 0.234247 -0.004552 0.000029 13 H 0.473924 -0.021535 -0.022298 -0.028648 0.011081 -0.000291 14 H -0.021535 0.506221 -0.024016 -0.030295 -0.000235 0.000003 15 H -0.022298 -0.024016 0.505049 -0.029298 0.000072 -0.000005 16 N -0.028648 -0.030295 -0.029298 6.962687 -0.062540 0.000485 17 O 0.011081 -0.000235 0.000072 -0.062540 8.022612 0.297580 18 H -0.000291 0.000003 -0.000005 0.000485 0.297580 0.376983 Mulliken charges: 1 1 C -0.208650 2 H 0.182120 3 H 0.184402 4 H 0.170754 5 C 0.180152 6 H 0.160341 7 H 0.174698 8 C -0.199604 9 H 0.184024 10 H 0.180734 11 H 0.177354 12 C -0.202812 13 H 0.200926 14 H 0.175513 15 H 0.176871 16 N -0.402969 17 O -0.488303 18 H 0.354447 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328626 5 C 0.515191 8 C 0.342509 12 C 0.350498 16 N -0.402969 17 O -0.133856 Electronic spatial extent (au): = 608.4988 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4703 Y= 0.7688 Z= -1.3439 Tot= 2.1351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4104 YY= -30.0571 ZZ= -30.4704 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2356 YY= -0.4111 ZZ= -0.8244 XY= -2.7856 XZ= 3.0835 YZ= -0.3265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8512 YYY= 1.2017 ZZZ= 0.5369 XYY= -1.6276 XXY= 7.6388 XXZ= -7.9568 XZZ= -0.8312 YZZ= -0.3274 YYZ= -0.6427 XYZ= 1.4905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.1969 YYYY= -175.2684 ZZZZ= -175.8118 XXXY= -22.6692 XXXZ= 16.5330 YYYX= -1.2902 YYYZ= -1.1497 ZZZX= 2.0152 ZZZY= -3.1582 XXYY= -82.0485 XXZZ= -82.7178 YYZZ= -62.6751 XXYZ= 1.0080 YYXZ= 1.2617 ZZXY= -1.6059 N-N= 2.849012691988D+02 E-N=-1.231888881025D+03 KE= 2.866398836402D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\0 3-Mar-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2OH )]+ Optimization\\1,1\C,1.1296268498,0.7990717288,-0.6412955641\H,1.93 42239962,0.9034056796,0.0850980476\H,1.5030921716,0.3080963299,-1.5400 184168\H,0.7174849235,1.7757932773,-0.9001627652\C,-0.5076399096,0.634 9771268,1.2423664316\H,-0.9606541547,1.5740502664,0.9107501887\H,-1.27 60987155,-0.0453191594,1.6177517483\C,-1.0890497638,-0.2119364663,-1.0 142033964\H,-0.7188000502,-0.7254643127,-1.9017184326\H,-1.8786310421, -0.8041093896,-0.5498362912\H,-1.4712311148,0.7718431933,-1.289791471\ C,0.6044496246,-1.3990131539,0.3367973619\H,1.3570365512,-1.2565811767 ,1.1105155503\H,-0.2061200143,-2.0236731138,0.7136525431\H,1.044556169 4,-1.853839297,-0.5506721471\N,0.0433661275,-0.0491590592,-0.038230507 2\O,0.4870685701,0.777641142,2.178920948\H,0.8021925811,1.6905378845,2 .223740962\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3947144\RMSD=3. 436e-09\RMSF=8.716e-06\Dipole=-0.1922365,0.341385,-0.743063\Quadrupole =-0.4796477,2.0209128,-1.5412651,0.9827344,0.1911517,2.4316515\PG=C01 [X(C4H12N1O1)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 13 minutes 7.7 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:30:22 2014.