Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88895/Gau-16634.inp" -scrdir="/home/scan-user-1/run/88895/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16635. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624355.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.90052 -0.11414 0.00005 H -3.25337 0.91733 0.00199 H -3.25357 -0.62817 -0.89415 H -3.25348 -0.63149 0.89237 C -0.88799 0.59957 -1.23117 C -0.88786 0.59498 1.23371 C -0.88807 -1.53739 -0.0027 H -1.2565 1.6255 -1.21962 H 0.20212 0.59395 -1.22171 H -1.25645 0.07213 2.11645 H 0.20225 0.58941 1.2241 H -1.25639 1.62094 1.22602 H 0.20204 -1.52646 -0.00272 H -1.25667 -2.04368 0.88963 H -1.25674 -2.04035 -0.89689 N -1.39108 -0.11426 -0.00003 O -1.37163 -0.08194 -2.39157 H -0.6281 -0.38946 -2.9152 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(5,8) 1.0902 estimate D2E/DX2 ! ! R6 R(5,9) 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(6,10) 1.0902 estimate D2E/DX2 ! ! R10 R(6,11) 1.0902 estimate D2E/DX2 ! ! R11 R(6,12) 1.0902 estimate D2E/DX2 ! ! R12 R(6,16) 1.5094 estimate D2E/DX2 ! ! R13 R(7,13) 1.0902 estimate D2E/DX2 ! ! R14 R(7,14) 1.0902 estimate D2E/DX2 ! ! R15 R(7,15) 1.0902 estimate D2E/DX2 ! ! R16 R(7,16) 1.5094 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0449 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.045 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.8898 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0457 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.8915 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.8916 estimate D2E/DX2 ! ! A7 A(8,5,9) 110.046 estimate D2E/DX2 ! ! A8 A(8,5,16) 108.8891 estimate D2E/DX2 ! ! A9 A(8,5,17) 110.0455 estimate D2E/DX2 ! ! A10 A(9,5,16) 108.8913 estimate D2E/DX2 ! ! A11 A(9,5,17) 110.046 estimate D2E/DX2 ! ! A12 A(16,5,17) 108.8904 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.046 estimate D2E/DX2 ! ! A14 A(10,6,12) 110.0456 estimate D2E/DX2 ! ! A15 A(10,6,16) 108.8905 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.0458 estimate D2E/DX2 ! ! A17 A(11,6,16) 108.8914 estimate D2E/DX2 ! ! A18 A(12,6,16) 108.8891 estimate D2E/DX2 ! ! A19 A(13,7,14) 110.0462 estimate D2E/DX2 ! ! A20 A(13,7,15) 110.0464 estimate D2E/DX2 ! ! A21 A(13,7,16) 108.8915 estimate D2E/DX2 ! ! A22 A(14,7,15) 110.0461 estimate D2E/DX2 ! ! A23 A(14,7,16) 108.8889 estimate D2E/DX2 ! ! A24 A(15,7,16) 108.8893 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.4697 estimate D2E/DX2 ! ! A26 A(1,16,6) 109.4698 estimate D2E/DX2 ! ! A27 A(1,16,7) 109.4708 estimate D2E/DX2 ! ! A28 A(5,16,6) 109.4712 estimate D2E/DX2 ! ! A29 A(5,16,7) 109.473 estimate D2E/DX2 ! ! A30 A(6,16,7) 109.4728 estimate D2E/DX2 ! ! A31 A(5,17,18) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,16,5) -59.9989 estimate D2E/DX2 ! ! D2 D(2,1,16,6) 59.9994 estimate D2E/DX2 ! ! D3 D(2,1,16,7) -179.9998 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 60.0004 estimate D2E/DX2 ! ! D5 D(3,1,16,6) 179.9987 estimate D2E/DX2 ! ! D6 D(3,1,16,7) -60.0006 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -179.9983 estimate D2E/DX2 ! ! D8 D(4,1,16,6) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,16,7) 60.0008 estimate D2E/DX2 ! ! D10 D(8,5,16,1) 60.0008 estimate D2E/DX2 ! ! D11 D(8,5,16,6) -59.9966 estimate D2E/DX2 ! ! D12 D(8,5,16,7) -179.9996 estimate D2E/DX2 ! ! D13 D(9,5,16,1) -179.9991 estimate D2E/DX2 ! ! D14 D(9,5,16,6) 60.0035 estimate D2E/DX2 ! ! D15 D(9,5,16,7) -59.9994 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -59.9982 estimate D2E/DX2 ! ! D17 D(17,5,16,6) -179.9956 estimate D2E/DX2 ! ! D18 D(17,5,16,7) 60.0014 estimate D2E/DX2 ! ! D19 D(8,5,17,18) 120.8969 estimate D2E/DX2 ! ! D20 D(9,5,17,18) -0.539 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -119.8226 estimate D2E/DX2 ! ! D22 D(10,6,16,1) 59.9994 estimate D2E/DX2 ! ! D23 D(10,6,16,5) 179.9967 estimate D2E/DX2 ! ! D24 D(10,6,16,7) -60.0002 estimate D2E/DX2 ! ! D25 D(11,6,16,1) -179.9996 estimate D2E/DX2 ! ! D26 D(11,6,16,5) -60.0023 estimate D2E/DX2 ! ! D27 D(11,6,16,7) 60.0008 estimate D2E/DX2 ! ! D28 D(12,6,16,1) -59.9997 estimate D2E/DX2 ! ! D29 D(12,6,16,5) 59.9976 estimate D2E/DX2 ! ! D30 D(12,6,16,7) -179.9993 estimate D2E/DX2 ! ! D31 D(13,7,16,1) -179.999 estimate D2E/DX2 ! ! D32 D(13,7,16,5) 60.002 estimate D2E/DX2 ! ! D33 D(13,7,16,6) -60.0 estimate D2E/DX2 ! ! D34 D(14,7,16,1) -59.9986 estimate D2E/DX2 ! ! D35 D(14,7,16,5) -179.9976 estimate D2E/DX2 ! ! D36 D(14,7,16,6) 60.0004 estimate D2E/DX2 ! ! D37 D(15,7,16,1) 60.0003 estimate D2E/DX2 ! ! D38 D(15,7,16,5) -59.9987 estimate D2E/DX2 ! ! D39 D(15,7,16,6) 179.9992 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 -2.900515 -0.114143 0.000051 2 1 0 -3.253372 0.917328 0.001986 3 1 0 -3.253574 -0.628166 -0.894151 4 1 0 -3.253481 -0.631487 0.892372 5 6 0 -0.887989 0.599568 -1.231168 6 6 0 -0.887857 0.594977 1.233706 7 6 0 -0.888067 -1.537394 -0.002704 8 1 0 -1.256501 1.625497 -1.219615 9 1 0 0.202117 0.593948 -1.221714 10 1 0 -1.256451 0.072127 2.116445 11 1 0 0.202249 0.589413 1.224104 12 1 0 -1.256385 1.620936 1.226024 13 1 0 0.202044 -1.526458 -0.002723 14 1 0 -1.256674 -2.043677 0.889626 15 1 0 -1.256741 -2.040350 -0.896886 16 7 0 -1.391084 -0.114261 -0.000029 17 8 0 -1.371631 -0.081936 -2.391574 18 1 0 -0.628099 -0.389462 -2.915204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090169 1.786509 0.000000 4 H 1.090168 1.786509 1.786526 0.000000 5 C 2.464862 2.686387 2.686430 3.408881 0.000000 6 C 2.464863 2.686393 3.408881 2.686429 2.464878 7 C 2.464873 3.408863 2.686447 2.686450 2.464900 8 H 2.686394 2.445671 3.028733 3.679999 1.090167 9 H 3.408875 3.680003 3.680035 4.232282 1.090161 10 H 2.686404 3.028695 3.680027 2.445722 3.408881 11 H 3.408877 3.680002 4.232283 3.680042 2.686463 12 H 2.686386 2.445668 3.679995 3.028717 2.686392 13 H 3.408887 4.232258 3.680064 3.680057 2.686491 14 H 2.686384 3.679981 3.028719 2.445716 3.408877 15 H 2.686403 3.679995 2.445734 3.028747 2.686427 16 N 1.509431 2.128919 2.128948 2.128949 1.509424 17 O 2.838732 3.204467 2.466243 3.824614 1.430000 18 H 3.706533 4.136394 3.321860 4.631289 1.970203 6 7 8 9 10 6 C 0.000000 7 C 2.464897 0.000000 8 H 2.686383 3.408885 0.000000 9 H 2.686472 2.686467 1.786523 0.000000 10 H 1.090166 2.686458 3.679980 3.680085 0.000000 11 H 1.090162 2.686476 3.028726 2.445822 1.786523 12 H 1.090167 3.408882 2.445643 3.028754 1.786521 13 H 2.686471 1.090166 3.680082 2.445825 3.028788 14 H 2.686431 1.090159 4.232226 3.680067 2.445754 15 H 3.408878 1.090159 3.680026 3.028747 3.680044 16 N 1.509423 1.509417 2.128911 2.128935 2.128927 17 O 3.719530 2.838819 2.074143 2.074144 4.512122 18 H 4.272007 3.141335 2.707392 2.127031 5.091697 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 H 2.445816 3.680071 0.000000 14 H 3.028778 3.680021 1.786522 0.000000 15 H 3.680068 4.232229 1.786523 1.786515 0.000000 16 N 2.128936 2.128910 2.128935 2.128896 2.128901 17 O 4.000117 4.000009 3.204638 3.824646 2.466309 18 H 4.333768 4.646096 3.234879 4.196220 2.682206 16 17 18 16 N 0.000000 17 O 2.391843 0.000000 18 H 3.025909 0.960000 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942580 2.6870605 2.6780274 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8991665383 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.82D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.391872789 A.U. after 13 cycles NFock= 13 Conv=0.82D-09 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34111 -14.64386 -10.47000 -10.41553 -10.40978 Alpha occ. eigenvalues -- -10.40581 -1.22950 -1.17488 -0.92468 -0.92103 Alpha occ. eigenvalues -- -0.91035 -0.80213 -0.72412 -0.70943 -0.69935 Alpha occ. eigenvalues -- -0.66639 -0.63294 -0.60510 -0.59250 -0.58617 Alpha occ. eigenvalues -- -0.57757 -0.57505 -0.57340 -0.52879 -0.47703 Alpha virt. eigenvalues -- -0.12375 -0.09986 -0.06683 -0.06482 -0.05886 Alpha virt. eigenvalues -- -0.05109 -0.02937 -0.02501 -0.01777 -0.00940 Alpha virt. eigenvalues -- -0.00318 0.00598 0.00997 0.02239 0.03779 Alpha virt. eigenvalues -- 0.04602 0.05750 0.28900 0.29506 0.30106 Alpha virt. eigenvalues -- 0.31355 0.32038 0.37540 0.42636 0.42864 Alpha virt. eigenvalues -- 0.46641 0.53755 0.54835 0.55908 0.58199 Alpha virt. eigenvalues -- 0.60672 0.62656 0.64097 0.66772 0.67720 Alpha virt. eigenvalues -- 0.69142 0.69449 0.70725 0.72412 0.73105 Alpha virt. eigenvalues -- 0.73973 0.74134 0.75250 0.77733 0.78083 Alpha virt. eigenvalues -- 0.84309 0.90035 0.99519 1.03533 1.06598 Alpha virt. eigenvalues -- 1.17039 1.26049 1.27063 1.28646 1.30476 Alpha virt. eigenvalues -- 1.33478 1.41097 1.43884 1.58422 1.59604 Alpha virt. eigenvalues -- 1.61968 1.62554 1.63502 1.64663 1.65738 Alpha virt. eigenvalues -- 1.68604 1.69965 1.71153 1.80070 1.82269 Alpha virt. eigenvalues -- 1.83189 1.84202 1.86427 1.87966 1.88765 Alpha virt. eigenvalues -- 1.90886 1.91594 1.92044 1.92655 1.93621 Alpha virt. eigenvalues -- 2.01833 2.10995 2.11700 2.16240 2.20523 Alpha virt. eigenvalues -- 2.22352 2.24705 2.28813 2.39526 2.39859 Alpha virt. eigenvalues -- 2.42865 2.44343 2.45508 2.46302 2.47690 Alpha virt. eigenvalues -- 2.49217 2.52247 2.52719 2.63131 2.66772 Alpha virt. eigenvalues -- 2.68514 2.69909 2.73026 2.73653 2.75904 Alpha virt. eigenvalues -- 2.77126 2.80251 2.97918 3.03863 3.04849 Alpha virt. eigenvalues -- 3.08599 3.21046 3.21144 3.22522 3.23425 Alpha virt. eigenvalues -- 3.24064 3.28390 3.30919 3.34487 3.77969 Alpha virt. eigenvalues -- 3.98572 4.31930 4.33600 4.34301 4.34560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943088 0.388433 0.389548 0.390374 -0.042236 -0.044813 2 H 0.388433 0.504548 -0.021013 -0.024015 -0.001871 -0.002769 3 H 0.389548 -0.021013 0.467840 -0.022505 -0.005557 0.003551 4 H 0.390374 -0.024015 -0.022505 0.505014 0.003694 -0.003512 5 C -0.042236 -0.001871 -0.005557 0.003694 4.750549 -0.037094 6 C -0.044813 -0.002769 0.003551 -0.003512 -0.037094 4.923728 7 C -0.046043 0.003825 -0.002896 -0.003333 -0.035535 -0.041943 8 H -0.005515 0.003610 -0.000061 -0.000023 0.399819 -0.000169 9 H 0.004466 -0.000029 0.000231 -0.000155 0.387292 -0.001145 10 H -0.002715 -0.000433 0.000021 0.003210 0.002991 0.391348 11 H 0.003996 0.000004 -0.000179 0.000041 -0.002944 0.388763 12 H -0.003200 0.003234 0.000018 -0.000409 -0.002372 0.389361 13 H 0.003873 -0.000201 0.000036 0.000033 -0.002272 -0.003092 14 H -0.003251 0.000027 -0.000311 0.003103 0.004051 -0.002813 15 H -0.002955 0.000047 0.003009 -0.000412 -0.004072 0.003824 16 N 0.235348 -0.030076 -0.027089 -0.028626 0.185758 0.233893 17 O -0.004605 -0.000378 0.009479 0.000097 0.251483 0.002130 18 H 0.000048 0.000002 -0.000206 -0.000006 -0.022072 -0.000105 7 8 9 10 11 12 1 C -0.046043 -0.005515 0.004466 -0.002715 0.003996 -0.003200 2 H 0.003825 0.003610 -0.000029 -0.000433 0.000004 0.003234 3 H -0.002896 -0.000061 0.000231 0.000021 -0.000179 0.000018 4 H -0.003333 -0.000023 -0.000155 0.003210 0.000041 -0.000409 5 C -0.035535 0.399819 0.387292 0.002991 -0.002944 -0.002372 6 C -0.041943 -0.000169 -0.001145 0.391348 0.388763 0.389361 7 C 4.949422 0.004623 -0.006248 -0.003551 -0.003216 0.004079 8 H 0.004623 0.528470 -0.034383 -0.000194 -0.000485 0.004008 9 H -0.006248 -0.034383 0.549658 -0.000032 0.003687 -0.000610 10 H -0.003551 -0.000194 -0.000032 0.492752 -0.022682 -0.022730 11 H -0.003216 -0.000485 0.003687 -0.022682 0.504605 -0.023768 12 H 0.004079 0.004008 -0.000610 -0.022730 -0.023768 0.499853 13 H 0.387411 -0.000040 0.003771 -0.000356 0.003206 0.000000 14 H 0.390215 -0.000130 -0.000023 0.002919 -0.000369 0.000032 15 H 0.386358 0.000266 0.000033 -0.000011 0.000021 -0.000181 16 N 0.225103 -0.047557 -0.033149 -0.026769 -0.029409 -0.029715 17 O -0.002074 -0.035403 -0.025657 -0.000076 0.000003 0.000019 18 H 0.001203 0.004381 -0.010957 0.000003 -0.000014 0.000004 13 14 15 16 17 18 1 C 0.003873 -0.003251 -0.002955 0.235348 -0.004605 0.000048 2 H -0.000201 0.000027 0.000047 -0.030076 -0.000378 0.000002 3 H 0.000036 -0.000311 0.003009 -0.027089 0.009479 -0.000206 4 H 0.000033 0.003103 -0.000412 -0.028626 0.000097 -0.000006 5 C -0.002272 0.004051 -0.004072 0.185758 0.251483 -0.022072 6 C -0.003092 -0.002813 0.003824 0.233893 0.002130 -0.000105 7 C 0.387411 0.390215 0.386358 0.225103 -0.002074 0.001203 8 H -0.000040 -0.000130 0.000266 -0.047557 -0.035403 0.004381 9 H 0.003771 -0.000023 0.000033 -0.033149 -0.025657 -0.010957 10 H -0.000356 0.002919 -0.000011 -0.026769 -0.000076 0.000003 11 H 0.003206 -0.000369 0.000021 -0.029409 0.000003 -0.000014 12 H 0.000000 0.000032 -0.000181 -0.029715 0.000019 0.000004 13 H 0.514512 -0.023399 -0.023217 -0.030104 -0.000615 -0.000046 14 H -0.023399 0.498265 -0.021221 -0.028771 0.000335 -0.000007 15 H -0.023217 -0.021221 0.482484 -0.030248 0.013135 -0.000331 16 N -0.030104 -0.028771 -0.030248 6.914174 -0.059080 0.002021 17 O -0.000615 0.000335 0.013135 -0.059080 8.067248 0.296449 18 H -0.000046 -0.000007 -0.000331 0.002021 0.296449 0.376792 Mulliken charges: 1 1 C -0.203840 2 H 0.177054 3 H 0.206086 4 H 0.177432 5 C 0.170388 6 C -0.199142 7 C -0.207402 8 H 0.178784 9 H 0.163251 10 H 0.186305 11 H 0.178740 12 H 0.182376 13 H 0.170501 14 H 0.181348 15 H 0.193471 16 N -0.395704 17 O -0.512491 18 H 0.352842 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.356732 5 C 0.512423 6 C 0.348280 7 C 0.337918 16 N -0.395704 17 O -0.159649 Electronic spatial extent (au): = 978.9067 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0994 Y= -0.6011 Z= -0.2535 Tot= 5.1410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7052 YY= -30.4066 ZZ= -28.6338 XY= 0.4729 XZ= -4.4639 YZ= 1.0831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2100 YY= -2.4914 ZZ= -0.7186 XY= 0.4729 XZ= -4.4639 YZ= 1.0831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.0345 YYY= 10.4329 ZZZ= 25.6115 XYY= 42.6722 XXY= 3.1219 XXZ= 21.3028 XZZ= 54.1717 YZZ= -0.3667 YYZ= 11.3647 XYZ= 0.1818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -505.5820 YYYY= -176.6688 ZZZZ= -307.9072 XXXY= -13.3874 XXXZ= -62.2234 YYYX= -18.0393 YYYZ= -5.2876 ZZZX= -74.0203 ZZZY= 12.4669 XXYY= -121.8464 XXZZ= -177.0680 YYZZ= -87.2175 XXYZ= -2.8322 YYXZ= -15.6996 ZZXY= -0.1702 N-N= 2.848991665383D+02 E-N=-1.231909769839D+03 KE= 2.866065055378D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003446754 -0.001285546 -0.001876037 2 1 0.000244160 0.000294412 0.000149873 3 1 0.001286719 0.001170370 0.000063268 4 1 0.001054663 0.000248387 0.000380974 5 6 -0.000868069 -0.011992855 -0.035488427 6 6 0.000984808 0.001581694 -0.002483277 7 6 -0.000790899 -0.002666296 -0.001149160 8 1 -0.003227539 0.000552233 0.003265753 9 1 0.001879876 0.001378622 0.006416524 10 1 -0.000130714 0.000045077 -0.000653254 11 1 0.000361184 -0.000069967 0.000478695 12 1 -0.000174195 0.000287902 0.000342354 13 1 0.000545619 0.000296546 0.000794446 14 1 0.000170747 0.000795882 0.000142371 15 1 -0.000073198 0.001632913 0.000856040 16 7 -0.001417156 -0.004918211 0.007103599 17 8 -0.001312129 0.015171208 0.025082640 18 1 0.004912879 -0.002522370 -0.003426382 ------------------------------------------------------------------- Cartesian Forces: Max 0.035488427 RMS 0.006801872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024819727 RMS 0.003118847 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 0.00244 0.00244 0.01295 Eigenvalues --- 0.04745 0.04745 0.04746 0.05245 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.05922 0.11089 0.13643 0.14390 0.14390 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 0.31408 0.31408 0.31409 0.31409 Eigenvalues --- 0.34793 0.34793 0.34793 0.34793 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.40989 0.55473 RFO step: Lambda=-3.37926649D-03 EMin= 2.44217874D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02994282 RMS(Int)= 0.00074993 Iteration 2 RMS(Cart)= 0.00072486 RMS(Int)= 0.00022868 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00022868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00020 0.00000 0.00057 0.00057 2.06067 R2 2.06012 -0.00102 0.00000 -0.00290 -0.00290 2.05722 R3 2.06012 -0.00015 0.00000 -0.00042 -0.00042 2.05970 R4 2.85241 0.00086 0.00000 0.00271 0.00271 2.85512 R5 2.06012 0.00165 0.00000 0.00468 0.00468 2.06480 R6 2.06011 0.00193 0.00000 0.00549 0.00549 2.06560 R7 2.85240 0.00507 0.00000 0.01597 0.01597 2.86837 R8 2.70231 -0.02482 0.00000 -0.06006 -0.06006 2.64225 R9 2.06012 -0.00051 0.00000 -0.00144 -0.00144 2.05867 R10 2.06011 0.00036 0.00000 0.00102 0.00102 2.06113 R11 2.06012 0.00033 0.00000 0.00093 0.00093 2.06105 R12 2.85240 -0.00068 0.00000 -0.00214 -0.00214 2.85026 R13 2.06011 0.00055 0.00000 0.00156 0.00156 2.06168 R14 2.06010 -0.00031 0.00000 -0.00088 -0.00088 2.05922 R15 2.06010 -0.00143 0.00000 -0.00407 -0.00407 2.05603 R16 2.85239 -0.00011 0.00000 -0.00033 -0.00033 2.85205 R17 1.81414 0.00648 0.00000 0.01161 0.01161 1.82575 A1 1.92065 0.00045 0.00000 0.00119 0.00117 1.92182 A2 1.92065 0.00056 0.00000 0.00247 0.00245 1.92310 A3 1.90049 -0.00018 0.00000 -0.00233 -0.00234 1.89814 A4 1.92066 0.00146 0.00000 0.01148 0.01147 1.93213 A5 1.90052 -0.00115 0.00000 -0.00655 -0.00656 1.89396 A6 1.90052 -0.00120 0.00000 -0.00660 -0.00661 1.89391 A7 1.92067 0.00164 0.00000 0.00794 0.00653 1.92719 A8 1.90047 -0.00361 0.00000 -0.04655 -0.04724 1.85323 A9 1.92066 0.00103 0.00000 -0.00411 -0.00507 1.91559 A10 1.90051 -0.00371 0.00000 -0.02266 -0.02309 1.87742 A11 1.92066 0.00617 0.00000 0.07071 0.07065 1.99131 A12 1.90050 -0.00171 0.00000 -0.00699 -0.00722 1.89328 A13 1.92067 -0.00003 0.00000 -0.00120 -0.00119 1.91948 A14 1.92066 -0.00002 0.00000 -0.00204 -0.00204 1.91862 A15 1.90050 -0.00088 0.00000 -0.00681 -0.00681 1.89369 A16 1.92066 -0.00019 0.00000 0.00175 0.00173 1.92239 A17 1.90051 0.00068 0.00000 0.00511 0.00510 1.90562 A18 1.90047 0.00044 0.00000 0.00321 0.00320 1.90367 A19 1.92067 0.00012 0.00000 -0.00134 -0.00135 1.91932 A20 1.92067 0.00098 0.00000 0.00806 0.00806 1.92873 A21 1.90052 -0.00006 0.00000 -0.00040 -0.00041 1.90011 A22 1.92067 0.00105 0.00000 0.00642 0.00640 1.92707 A23 1.90047 -0.00072 0.00000 -0.00542 -0.00544 1.89503 A24 1.90048 -0.00141 0.00000 -0.00761 -0.00762 1.89285 A25 1.91061 -0.00062 0.00000 -0.00962 -0.00964 1.90097 A26 1.91061 0.00119 0.00000 0.00655 0.00641 1.91702 A27 1.91063 -0.00065 0.00000 0.00147 0.00146 1.91209 A28 1.91063 -0.00157 0.00000 -0.01654 -0.01656 1.89408 A29 1.91066 0.00143 0.00000 0.01129 0.01134 1.92200 A30 1.91066 0.00021 0.00000 0.00684 0.00687 1.91753 A31 1.91063 0.00031 0.00000 0.00189 0.00189 1.91252 D1 -1.04718 0.00072 0.00000 -0.01621 -0.01619 -1.06337 D2 1.04719 -0.00085 0.00000 -0.03835 -0.03838 1.00881 D3 -3.14159 -0.00025 0.00000 -0.02505 -0.02505 3.11655 D4 1.04720 0.00049 0.00000 -0.02003 -0.02001 1.02720 D5 3.14157 -0.00108 0.00000 -0.04217 -0.04219 3.09938 D6 -1.04721 -0.00049 0.00000 -0.02887 -0.02886 -1.07607 D7 -3.14156 0.00086 0.00000 -0.01391 -0.01389 3.12773 D8 -1.04720 -0.00071 0.00000 -0.03605 -0.03608 -1.08328 D9 1.04721 -0.00011 0.00000 -0.02275 -0.02275 1.02446 D10 1.04721 0.00044 0.00000 0.02047 0.02047 1.06768 D11 -1.04714 0.00032 0.00000 0.02847 0.02832 -1.01882 D12 -3.14159 0.00014 0.00000 0.02330 0.02323 -3.11836 D13 -3.14158 -0.00191 0.00000 -0.01093 -0.01051 3.13110 D14 1.04726 -0.00203 0.00000 -0.00293 -0.00265 1.04460 D15 -1.04719 -0.00221 0.00000 -0.00810 -0.00774 -1.05493 D16 -1.04717 0.00235 0.00000 0.05718 0.05697 -0.99019 D17 -3.14152 0.00223 0.00000 0.06518 0.06482 -3.07669 D18 1.04722 0.00205 0.00000 0.06001 0.05974 1.10696 D19 2.11005 0.00411 0.00000 0.05427 0.05465 2.16470 D20 -0.00941 -0.00262 0.00000 0.00103 0.00082 -0.00859 D21 -2.09130 -0.00073 0.00000 -0.00926 -0.00943 -2.10073 D22 1.04719 0.00026 0.00000 0.00109 0.00112 1.04831 D23 3.14154 -0.00073 0.00000 -0.01681 -0.01681 3.12473 D24 -1.04720 0.00020 0.00000 -0.00892 -0.00894 -1.05614 D25 -3.14159 0.00011 0.00000 -0.00137 -0.00135 3.14025 D26 -1.04724 -0.00088 0.00000 -0.01927 -0.01928 -1.06651 D27 1.04721 0.00005 0.00000 -0.01137 -0.01141 1.03580 D28 -1.04719 0.00055 0.00000 0.00569 0.00573 -1.04146 D29 1.04716 -0.00044 0.00000 -0.01221 -0.01220 1.03495 D30 -3.14158 0.00048 0.00000 -0.00431 -0.00434 3.13727 D31 -3.14157 -0.00021 0.00000 0.01031 0.01033 -3.13125 D32 1.04723 0.00007 0.00000 0.01428 0.01429 1.06152 D33 -1.04720 0.00098 0.00000 0.02343 0.02339 -1.02381 D34 -1.04717 -0.00052 0.00000 0.00523 0.00525 -1.04192 D35 -3.14155 -0.00024 0.00000 0.00920 0.00921 -3.13234 D36 1.04720 0.00067 0.00000 0.01835 0.01831 1.06551 D37 1.04720 -0.00052 0.00000 0.00529 0.00533 1.05253 D38 -1.04718 -0.00024 0.00000 0.00926 0.00928 -1.03789 D39 3.14158 0.00067 0.00000 0.01841 0.01838 -3.12322 Item Value Threshold Converged? Maximum Force 0.024820 0.000015 NO RMS Force 0.003119 0.000010 NO Maximum Displacement 0.124153 0.000060 NO RMS Displacement 0.029989 0.000040 NO Predicted change in Energy=-1.749341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894500 -0.123902 -0.018055 2 1 0 -3.242384 0.909461 -0.002643 3 1 0 -3.232111 -0.619022 -0.926897 4 1 0 -3.251335 -0.654078 0.864874 5 6 0 -0.876621 0.591229 -1.238877 6 6 0 -0.882555 0.604142 1.217395 7 6 0 -0.882708 -1.551740 0.012378 8 1 0 -1.254360 1.614344 -1.172367 9 1 0 0.215724 0.584695 -1.199712 10 1 0 -1.260948 0.097577 2.104531 11 1 0 0.208092 0.593455 1.218877 12 1 0 -1.248090 1.631398 1.191541 13 1 0 0.208015 -1.541695 0.034392 14 1 0 -1.268366 -2.046368 0.903465 15 1 0 -1.241260 -2.052237 -0.884671 16 7 0 -1.383722 -0.128160 -0.002240 17 8 0 -1.411084 -0.037439 -2.367656 18 1 0 -0.693798 -0.365198 -2.925788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.088631 1.786228 0.000000 4 H 1.089946 1.788105 1.792217 0.000000 5 C 2.464478 2.688193 2.666529 3.408200 0.000000 6 C 2.470689 2.674043 3.408010 2.705274 2.456313 7 C 2.467175 3.409664 2.696645 2.672628 2.481530 8 H 2.654053 2.411919 2.993273 3.644722 1.092646 9 H 3.401751 3.673820 3.662094 4.221087 1.093066 10 H 2.687548 3.004235 3.686265 2.462392 3.401438 11 H 3.416238 3.673930 4.231956 3.694495 2.686478 12 H 2.693486 2.434025 3.672671 3.056649 2.669620 13 H 3.411523 4.232587 3.689156 3.666698 2.710538 14 H 2.681303 3.668066 3.040368 2.423248 3.420529 15 H 2.683784 3.681593 2.453441 3.009345 2.691902 16 N 1.510867 2.128681 2.124260 2.125196 1.517875 17 O 2.780040 3.137446 2.393777 3.770414 1.398219 18 H 3.654617 4.082257 3.240838 4.581874 1.947780 6 7 8 9 10 6 C 0.000000 7 C 2.469796 0.000000 8 H 2.621013 3.400858 0.000000 9 H 2.654995 2.690738 1.795013 0.000000 10 H 1.089404 2.690802 3.610912 3.651830 0.000000 11 H 1.090701 2.692090 2.983124 2.418617 1.785597 12 H 1.090660 3.414132 2.363978 2.992729 1.785027 13 H 2.682062 1.090992 3.681765 2.458579 3.021679 14 H 2.696777 1.089691 4.208336 3.680811 2.457461 15 H 3.406420 1.088004 3.677874 3.029103 3.682040 16 N 1.508292 1.509241 2.102915 2.121397 2.122384 17 O 3.680158 2.869991 2.044913 2.097058 4.476743 18 H 4.259251 3.174332 2.703203 2.169993 5.083299 11 12 13 14 15 11 H 0.000000 12 H 1.788446 0.000000 13 H 2.441694 3.678010 0.000000 14 H 3.041065 3.689087 1.785969 0.000000 15 H 3.677665 4.228459 1.790455 1.788351 0.000000 16 N 2.132071 2.130623 2.129096 2.124413 2.121568 17 O 3.985346 3.934396 3.264063 3.841406 2.507487 18 H 4.348640 4.609342 3.310601 4.221332 2.704066 16 17 18 16 N 0.000000 17 O 2.367313 0.000000 18 H 3.013190 0.966146 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5688678 2.7130633 2.7093458 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6320535367 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-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= -0.000477 0.002511 -0.009170 Rot= 0.999996 -0.001770 -0.002049 -0.000187 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.393833598 A.U. after 12 cycles NFock= 12 Conv=0.76D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849223 -0.000818345 0.000208251 2 1 0.000021719 0.000013519 0.000133158 3 1 0.000127977 0.000357921 0.000248266 4 1 0.000062322 0.000168733 0.000074192 5 6 -0.005786683 -0.001727746 -0.014879086 6 6 -0.000487656 -0.000518769 -0.000884719 7 6 -0.000304722 0.000963542 -0.000048205 8 1 0.000577349 0.001168704 0.001541143 9 1 0.000168469 -0.000137777 0.000488714 10 1 0.000153450 0.000221729 0.000519186 11 1 -0.000002394 -0.000146098 0.000104608 12 1 -0.000026792 -0.000154578 0.000106756 13 1 -0.000020603 -0.000012914 0.000214475 14 1 0.000087600 -0.000259970 -0.000106429 15 1 -0.000179103 -0.000094534 -0.000205274 16 7 -0.000113018 -0.002220282 0.007458792 17 8 0.007645180 0.004626345 0.006422873 18 1 -0.001073873 -0.001429481 -0.001396699 ------------------------------------------------------------------- Cartesian Forces: Max 0.014879086 RMS 0.002898543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008069987 RMS 0.001413844 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= -1.96D-03 DEPred=-1.75D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9490D-01 Trust test= 1.12D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00244 0.00244 0.00258 0.01282 Eigenvalues --- 0.04649 0.04706 0.04914 0.05673 0.05779 Eigenvalues --- 0.05857 0.05866 0.05885 0.05890 0.05897 Eigenvalues --- 0.06416 0.09769 0.13577 0.14335 0.14457 Eigenvalues --- 0.15738 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16912 Eigenvalues --- 0.22957 0.26651 0.31408 0.31409 0.31419 Eigenvalues --- 0.34714 0.34793 0.34793 0.34793 0.34793 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34919 0.37933 0.55645 RFO step: Lambda=-1.01252273D-03 EMin= 2.42490479D-03 Quartic linear search produced a step of 0.15761. Iteration 1 RMS(Cart)= 0.03149879 RMS(Int)= 0.00071916 Iteration 2 RMS(Cart)= 0.00090181 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 0.00001 0.00009 0.00011 0.00020 2.06087 R2 2.05722 -0.00041 -0.00046 -0.00182 -0.00227 2.05494 R3 2.05970 -0.00004 -0.00007 -0.00021 -0.00027 2.05943 R4 2.85512 0.00063 0.00043 0.00274 0.00317 2.85829 R5 2.06480 0.00099 0.00074 0.00402 0.00476 2.06956 R6 2.06560 0.00019 0.00087 0.00148 0.00234 2.06794 R7 2.86837 0.00807 0.00252 0.03222 0.03474 2.90311 R8 2.64225 -0.00801 -0.00947 -0.03202 -0.04148 2.60077 R9 2.05867 0.00027 -0.00023 0.00066 0.00044 2.05911 R10 2.06113 0.00000 0.00016 0.00016 0.00032 2.06144 R11 2.06105 -0.00014 0.00015 -0.00032 -0.00017 2.06087 R12 2.85026 -0.00054 -0.00034 -0.00231 -0.00264 2.84762 R13 2.06168 -0.00002 0.00025 0.00019 0.00043 2.06211 R14 2.05922 0.00000 -0.00014 -0.00014 -0.00028 2.05894 R15 2.05603 0.00027 -0.00064 0.00027 -0.00037 2.05566 R16 2.85205 -0.00070 -0.00005 -0.00264 -0.00269 2.84936 R17 1.82575 0.00049 0.00183 0.00286 0.00469 1.83044 A1 1.92182 0.00000 0.00018 0.00006 0.00024 1.92206 A2 1.92310 -0.00005 0.00039 -0.00113 -0.00075 1.92234 A3 1.89814 -0.00008 -0.00037 -0.00154 -0.00192 1.89622 A4 1.93213 0.00013 0.00181 0.00392 0.00572 1.93785 A5 1.89396 0.00006 -0.00103 0.00003 -0.00101 1.89295 A6 1.89391 -0.00007 -0.00104 -0.00143 -0.00248 1.89143 A7 1.92719 0.00017 0.00103 -0.00676 -0.00655 1.92064 A8 1.85323 -0.00127 -0.00745 -0.01055 -0.01839 1.83484 A9 1.91559 0.00069 -0.00080 0.02149 0.02059 1.93619 A10 1.87742 -0.00172 -0.00364 -0.02202 -0.02590 1.85152 A11 1.99131 -0.00123 0.01113 -0.00174 0.00950 2.00081 A12 1.89328 0.00336 -0.00114 0.01838 0.01725 1.91053 A13 1.91948 -0.00033 -0.00019 -0.00264 -0.00282 1.91666 A14 1.91862 -0.00033 -0.00032 -0.00237 -0.00269 1.91593 A15 1.89369 0.00075 -0.00107 0.00449 0.00342 1.89711 A16 1.92239 0.00005 0.00027 0.00043 0.00069 1.92308 A17 1.90562 -0.00011 0.00080 -0.00014 0.00066 1.90628 A18 1.90367 -0.00003 0.00050 0.00032 0.00082 1.90450 A19 1.91932 -0.00020 -0.00021 -0.00163 -0.00184 1.91748 A20 1.92873 0.00011 0.00127 0.00218 0.00346 1.93219 A21 1.90011 -0.00002 -0.00006 -0.00007 -0.00014 1.89997 A22 1.92707 -0.00015 0.00101 -0.00038 0.00063 1.92769 A23 1.89503 0.00042 -0.00086 0.00213 0.00127 1.89631 A24 1.89285 -0.00015 -0.00120 -0.00224 -0.00344 1.88941 A25 1.90097 0.00054 -0.00152 0.00535 0.00383 1.90480 A26 1.91702 -0.00034 0.00101 -0.00118 -0.00018 1.91684 A27 1.91209 -0.00010 0.00023 -0.00213 -0.00190 1.91019 A28 1.89408 0.00008 -0.00261 -0.00027 -0.00289 1.89119 A29 1.92200 -0.00043 0.00179 -0.00234 -0.00055 1.92146 A30 1.91753 0.00025 0.00108 0.00062 0.00170 1.91923 A31 1.91252 0.00390 0.00030 0.02845 0.02875 1.94127 D1 -1.06337 -0.00023 -0.00255 -0.00499 -0.00754 -1.07091 D2 1.00881 -0.00001 -0.00605 -0.00280 -0.00886 0.99995 D3 3.11655 0.00002 -0.00395 -0.00412 -0.00807 3.10848 D4 1.02720 -0.00025 -0.00315 -0.00580 -0.00895 1.01825 D5 3.09938 -0.00003 -0.00665 -0.00361 -0.01027 3.08911 D6 -1.07607 0.00001 -0.00455 -0.00493 -0.00948 -1.08554 D7 3.12773 -0.00009 -0.00219 -0.00189 -0.00408 3.12365 D8 -1.08328 0.00013 -0.00569 0.00029 -0.00540 -1.08868 D9 1.02446 0.00016 -0.00359 -0.00103 -0.00461 1.01985 D10 1.06768 0.00088 0.00323 -0.04432 -0.04130 1.02638 D11 -1.01882 0.00093 0.00446 -0.04585 -0.04161 -1.06043 D12 -3.11836 0.00084 0.00366 -0.04502 -0.04158 3.12325 D13 3.13110 -0.00043 -0.00166 -0.06860 -0.06998 3.06112 D14 1.04460 -0.00038 -0.00042 -0.07013 -0.07029 0.97431 D15 -1.05493 -0.00048 -0.00122 -0.06930 -0.07026 -1.12519 D16 -0.99019 -0.00095 0.00898 -0.07312 -0.06418 -1.05437 D17 -3.07669 -0.00090 0.01022 -0.07465 -0.06449 -3.14118 D18 1.10696 -0.00100 0.00942 -0.07382 -0.06446 1.04250 D19 2.16470 0.00003 0.00861 0.02726 0.03586 2.20057 D20 -0.00859 0.00018 0.00013 0.02053 0.02062 0.01203 D21 -2.10073 0.00077 -0.00149 0.03660 0.03516 -2.06557 D22 1.04831 -0.00022 0.00018 -0.00475 -0.00457 1.04374 D23 3.12473 0.00028 -0.00265 0.00089 -0.00175 3.12297 D24 -1.05614 -0.00005 -0.00141 -0.00176 -0.00318 -1.05932 D25 3.14025 -0.00024 -0.00021 -0.00535 -0.00556 3.13469 D26 -1.06651 0.00026 -0.00304 0.00029 -0.00275 -1.06926 D27 1.03580 -0.00006 -0.00180 -0.00237 -0.00417 1.03163 D28 -1.04146 -0.00025 0.00090 -0.00472 -0.00381 -1.04528 D29 1.03495 0.00025 -0.00192 0.00092 -0.00100 1.03395 D30 3.13727 -0.00008 -0.00068 -0.00174 -0.00242 3.13484 D31 -3.13125 0.00027 0.00163 0.01381 0.01544 -3.11581 D32 1.06152 -0.00006 0.00225 0.00999 0.01224 1.07376 D33 -1.02381 -0.00005 0.00369 0.01140 0.01508 -1.00873 D34 -1.04192 0.00027 0.00083 0.01305 0.01388 -1.02804 D35 -3.13234 -0.00007 0.00145 0.00923 0.01069 -3.12165 D36 1.06551 -0.00005 0.00289 0.01064 0.01352 1.07904 D37 1.05253 0.00024 0.00084 0.01253 0.01337 1.06590 D38 -1.03789 -0.00009 0.00146 0.00872 0.01018 -1.02771 D39 -3.12322 -0.00008 0.00290 0.01012 0.01302 -3.11021 Item Value Threshold Converged? Maximum Force 0.008070 0.000015 NO RMS Force 0.001414 0.000010 NO Maximum Displacement 0.145486 0.000060 NO RMS Displacement 0.031383 0.000040 NO Predicted change in Energy=-5.620206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904777 -0.123052 0.000916 2 1 0 -3.248501 0.911537 0.029495 3 1 0 -3.253865 -0.608346 -0.907449 4 1 0 -3.248323 -0.657232 0.886521 5 6 0 -0.888672 0.596937 -1.259371 6 6 0 -0.874352 0.601218 1.208171 7 6 0 -0.896958 -1.554296 0.004425 8 1 0 -1.307330 1.606693 -1.192285 9 1 0 0.201312 0.636151 -1.170485 10 1 0 -1.244148 0.100960 2.102763 11 1 0 0.216342 0.584042 1.198987 12 1 0 -1.234697 1.630279 1.185264 13 1 0 0.193993 -1.548228 0.027963 14 1 0 -1.283641 -2.052891 0.892673 15 1 0 -1.259522 -2.046039 -0.895611 16 7 0 -1.392256 -0.130172 -0.003263 17 8 0 -1.349806 -0.053061 -2.381410 18 1 0 -0.616810 -0.388040 -2.918760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090567 0.000000 3 H 1.087428 1.785479 0.000000 4 H 1.089802 1.787605 1.794644 0.000000 5 C 2.484228 2.707202 2.677815 3.427206 0.000000 6 C 2.470760 2.668737 3.406020 2.706084 2.467587 7 C 2.465727 3.407450 2.698397 2.666784 2.495006 8 H 2.639618 2.396692 2.962520 3.635140 1.095164 9 H 3.405342 3.662922 3.681875 4.219489 1.094305 10 H 2.688053 2.995481 3.688285 2.463902 3.417060 11 H 3.417125 3.671526 4.230981 3.693548 2.695319 12 H 2.695555 2.430596 3.669867 3.062130 2.676522 13 H 3.410899 4.230982 3.694062 3.657941 2.726009 14 H 2.673498 3.659725 3.034622 2.409953 3.436405 15 H 2.684865 3.682270 2.458557 3.010001 2.693542 16 N 1.512543 2.128820 2.124097 2.124733 1.536259 17 O 2.845753 3.216823 2.471102 3.827370 1.376268 18 H 3.718806 4.160156 3.323848 4.634381 1.948759 6 7 8 9 10 6 C 0.000000 7 C 2.468959 0.000000 8 H 2.638302 3.404758 0.000000 9 H 2.610800 2.717475 1.793998 0.000000 10 H 1.089634 2.695076 3.623336 3.618002 0.000000 11 H 1.090868 2.690522 3.014228 2.370092 1.784156 12 H 1.090568 3.413205 2.378775 2.932569 1.783454 13 H 2.674766 1.091221 3.700879 2.491554 3.015438 14 H 2.703951 1.089544 4.211908 3.700359 2.470820 15 H 3.403266 1.087809 3.665072 3.066550 3.687829 16 N 1.506893 1.507816 2.106582 2.118754 2.123841 17 O 3.679569 2.854994 2.042207 2.085022 4.488061 18 H 4.251649 3.159691 2.726994 2.185122 5.084129 11 12 13 14 15 11 H 0.000000 12 H 1.788942 0.000000 13 H 2.432771 3.671976 0.000000 14 H 3.049130 3.695097 1.784884 0.000000 15 H 3.671899 4.224449 1.792626 1.788460 0.000000 16 N 2.131454 2.129931 2.127920 2.123993 2.117652 17 O 3.959541 3.945636 3.228609 3.837098 2.487511 18 H 4.312183 4.615020 3.269038 4.212293 2.693542 16 17 18 16 N 0.000000 17 O 2.379776 0.000000 18 H 3.027860 0.968627 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5541086 2.6972009 2.6916253 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.2751128589 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.63D-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= 0.005428 -0.007199 0.005171 Rot= 0.999996 0.000939 0.002468 0.000826 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394334734 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001830200 0.000658361 0.000242888 2 1 -0.000139163 -0.000096402 0.000096033 3 1 -0.000409714 -0.000513650 -0.000591009 4 1 -0.000506256 -0.000176966 -0.000306372 5 6 0.000683889 0.001971617 -0.000494080 6 6 -0.000456111 -0.000432597 -0.000809993 7 6 0.000038603 0.001652916 -0.000243726 8 1 0.000332831 -0.000267036 -0.000056921 9 1 -0.000033162 0.000099130 -0.000763400 10 1 -0.000068121 0.000060731 0.000292863 11 1 -0.000144471 -0.000036290 0.000049863 12 1 0.000080275 0.000070284 -0.000013936 13 1 -0.000104308 -0.000218874 -0.000165762 14 1 -0.000001999 -0.000288230 0.000027068 15 1 0.000119024 -0.000634651 -0.000175470 16 7 -0.000715087 -0.001375045 0.004392393 17 8 0.001510165 -0.000346383 -0.003156088 18 1 -0.002016595 -0.000126913 0.001675648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392393 RMS 0.001017989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003071292 RMS 0.000549894 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.01D-04 DEPred=-5.62D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 8.4853D-01 6.2471D-01 Trust test= 8.92D-01 RLast= 2.08D-01 DXMaxT set to 6.25D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00244 0.00246 0.00309 0.01160 Eigenvalues --- 0.04600 0.04711 0.04912 0.05717 0.05785 Eigenvalues --- 0.05846 0.05866 0.05902 0.05907 0.05921 Eigenvalues --- 0.06552 0.09764 0.13604 0.14293 0.14578 Eigenvalues --- 0.15806 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16204 0.16716 Eigenvalues --- 0.22774 0.23929 0.31409 0.31415 0.31559 Eigenvalues --- 0.34762 0.34793 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34879 Eigenvalues --- 0.34946 0.40767 0.57054 RFO step: Lambda=-2.91267839D-04 EMin= 2.42696218D-03 Quartic linear search produced a step of -0.06505. Iteration 1 RMS(Cart)= 0.03073311 RMS(Int)= 0.00080377 Iteration 2 RMS(Cart)= 0.00082014 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000568 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 -0.00005 -0.00001 -0.00004 -0.00006 2.06082 R2 2.05494 0.00085 0.00015 0.00152 0.00167 2.05661 R3 2.05943 0.00000 0.00002 -0.00010 -0.00008 2.05935 R4 2.85829 -0.00078 -0.00021 -0.00129 -0.00149 2.85680 R5 2.06956 -0.00038 -0.00031 0.00053 0.00022 2.06978 R6 2.06794 -0.00009 -0.00015 0.00061 0.00045 2.06839 R7 2.90311 0.00307 -0.00226 0.01963 0.01737 2.92048 R8 2.60077 0.00160 0.00270 -0.01030 -0.00760 2.59317 R9 2.05911 0.00024 -0.00003 0.00071 0.00068 2.05979 R10 2.06144 -0.00014 -0.00002 -0.00026 -0.00028 2.06116 R11 2.06087 0.00004 0.00001 0.00008 0.00010 2.06097 R12 2.84762 -0.00075 0.00017 -0.00305 -0.00288 2.84473 R13 2.06211 -0.00011 -0.00003 -0.00012 -0.00014 2.06197 R14 2.05894 0.00015 0.00002 0.00030 0.00032 2.05926 R15 2.05566 0.00039 0.00002 0.00081 0.00083 2.05650 R16 2.84936 -0.00047 0.00018 -0.00217 -0.00200 2.84736 R17 1.83044 -0.00241 -0.00031 -0.00230 -0.00261 1.82783 A1 1.92206 -0.00008 -0.00002 -0.00032 -0.00033 1.92172 A2 1.92234 -0.00030 0.00005 -0.00087 -0.00083 1.92152 A3 1.89622 0.00015 0.00012 0.00075 0.00087 1.89709 A4 1.93785 -0.00049 -0.00037 -0.00179 -0.00217 1.93569 A5 1.89295 0.00002 0.00007 -0.00086 -0.00079 1.89216 A6 1.89143 0.00072 0.00016 0.00321 0.00337 1.89480 A7 1.92064 -0.00020 0.00043 -0.00268 -0.00223 1.91841 A8 1.83484 0.00045 0.00120 -0.00334 -0.00213 1.83271 A9 1.93619 -0.00009 -0.00134 0.00449 0.00314 1.93933 A10 1.85152 0.00051 0.00168 -0.00477 -0.00307 1.84845 A11 2.00081 -0.00021 -0.00062 0.00221 0.00159 2.00240 A12 1.91053 -0.00038 -0.00112 0.00326 0.00213 1.91266 A13 1.91666 -0.00009 0.00018 -0.00120 -0.00101 1.91564 A14 1.91593 -0.00011 0.00018 -0.00131 -0.00113 1.91480 A15 1.89711 0.00026 -0.00022 0.00247 0.00225 1.89936 A16 1.92308 -0.00004 -0.00005 -0.00034 -0.00039 1.92270 A17 1.90628 -0.00002 -0.00004 0.00014 0.00010 1.90638 A18 1.90450 0.00001 -0.00005 0.00029 0.00024 1.90473 A19 1.91748 -0.00017 0.00012 -0.00150 -0.00138 1.91609 A20 1.93219 -0.00044 -0.00022 -0.00146 -0.00169 1.93050 A21 1.89997 0.00016 0.00001 0.00079 0.00080 1.90077 A22 1.92769 -0.00042 -0.00004 -0.00189 -0.00193 1.92576 A23 1.89631 0.00020 -0.00008 0.00145 0.00137 1.89768 A24 1.88941 0.00070 0.00022 0.00277 0.00299 1.89241 A25 1.90480 -0.00043 -0.00025 -0.00470 -0.00495 1.89984 A26 1.91684 0.00006 0.00001 0.00267 0.00269 1.91953 A27 1.91019 0.00023 0.00012 -0.00023 -0.00013 1.91006 A28 1.89119 0.00042 0.00019 0.00256 0.00275 1.89394 A29 1.92146 -0.00027 0.00004 -0.00363 -0.00361 1.91785 A30 1.91923 -0.00002 -0.00011 0.00330 0.00319 1.92242 A31 1.94127 0.00048 -0.00187 0.01116 0.00929 1.95056 D1 -1.07091 -0.00025 0.00049 -0.02396 -0.02346 -1.09437 D2 0.99995 0.00004 0.00058 -0.02208 -0.02151 0.97845 D3 3.10848 0.00020 0.00052 -0.01648 -0.01596 3.09253 D4 1.01825 -0.00024 0.00058 -0.02440 -0.02382 0.99443 D5 3.08911 0.00005 0.00067 -0.02253 -0.02186 3.06725 D6 -1.08554 0.00020 0.00062 -0.01693 -0.01631 -1.10186 D7 3.12365 -0.00040 0.00027 -0.02519 -0.02492 3.09872 D8 -1.08868 -0.00011 0.00035 -0.02331 -0.02297 -1.11164 D9 1.01985 0.00005 0.00030 -0.01771 -0.01742 1.00244 D10 1.02638 0.00019 0.00269 0.06340 0.06609 1.09246 D11 -1.06043 0.00013 0.00271 0.06139 0.06410 -0.99632 D12 3.12325 0.00005 0.00270 0.05795 0.06067 -3.09926 D13 3.06112 0.00040 0.00455 0.05670 0.06123 3.12235 D14 0.97431 0.00033 0.00457 0.05469 0.05925 1.03356 D15 -1.12519 0.00026 0.00457 0.05125 0.05582 -1.06937 D16 -1.05437 0.00024 0.00418 0.05833 0.06250 -0.99188 D17 -3.14118 0.00017 0.00420 0.05632 0.06052 -3.08066 D18 1.04250 0.00010 0.00419 0.05288 0.05708 1.09959 D19 2.20057 0.00031 -0.00233 0.04969 0.04736 2.24793 D20 0.01203 0.00082 -0.00134 0.04783 0.04649 0.05852 D21 -2.06557 0.00058 -0.00229 0.05014 0.04785 -2.01772 D22 1.04374 0.00013 0.00030 -0.01688 -0.01658 1.02716 D23 3.12297 -0.00011 0.00011 -0.01948 -0.01937 3.10360 D24 -1.05932 -0.00018 0.00021 -0.02037 -0.02017 -1.07949 D25 3.13469 0.00016 0.00036 -0.01677 -0.01641 3.11828 D26 -1.06926 -0.00008 0.00018 -0.01938 -0.01920 -1.08847 D27 1.03163 -0.00015 0.00027 -0.02027 -0.02000 1.01163 D28 -1.04528 0.00010 0.00025 -0.01692 -0.01668 -1.06195 D29 1.03395 -0.00013 0.00007 -0.01953 -0.01947 1.01448 D30 3.13484 -0.00021 0.00016 -0.02042 -0.02026 3.11458 D31 -3.11581 -0.00028 -0.00100 -0.00642 -0.00743 -3.12324 D32 1.07376 0.00027 -0.00080 0.00175 0.00095 1.07472 D33 -1.00873 -0.00008 -0.00098 -0.00120 -0.00218 -1.01091 D34 -1.02804 -0.00027 -0.00090 -0.00692 -0.00783 -1.03586 D35 -3.12165 0.00027 -0.00070 0.00125 0.00056 -3.12110 D36 1.07904 -0.00007 -0.00088 -0.00170 -0.00258 1.07646 D37 1.06590 -0.00025 -0.00087 -0.00675 -0.00762 1.05828 D38 -1.02771 0.00029 -0.00066 0.00142 0.00076 -1.02695 D39 -3.11021 -0.00005 -0.00085 -0.00153 -0.00237 -3.11258 Item Value Threshold Converged? Maximum Force 0.003071 0.000015 NO RMS Force 0.000550 0.000010 NO Maximum Displacement 0.146236 0.000060 NO RMS Displacement 0.030940 0.000040 NO Predicted change in Energy=-1.538250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899027 -0.131692 -0.009844 2 1 0 -3.250078 0.899883 0.033615 3 1 0 -3.235058 -0.602725 -0.931599 4 1 0 -3.252170 -0.684349 0.860462 5 6 0 -0.878822 0.598728 -1.262454 6 6 0 -0.883208 0.607143 1.213839 7 6 0 -0.884367 -1.550317 0.012056 8 1 0 -1.249914 1.624792 -1.166960 9 1 0 0.213610 0.589538 -1.195113 10 1 0 -1.271008 0.119914 2.108437 11 1 0 0.207149 0.580443 1.222704 12 1 0 -1.233668 1.639221 1.175870 13 1 0 0.206374 -1.538949 0.039492 14 1 0 -1.270430 -2.051930 0.899083 15 1 0 -1.239734 -2.047477 -0.888408 16 7 0 -1.387320 -0.130014 0.001979 17 8 0 -1.390146 -0.009784 -2.381079 18 1 0 -0.694195 -0.405966 -2.923536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 1.088311 1.785971 0.000000 4 H 1.089759 1.787029 1.794000 0.000000 5 C 2.486719 2.719070 2.665483 3.433051 0.000000 6 C 2.471195 2.660959 3.405567 2.721178 2.476312 7 C 2.464108 3.405956 2.704471 2.660109 2.498560 8 H 2.672775 2.442853 2.992995 3.667643 1.095278 9 H 3.407865 3.688255 3.658449 4.226087 1.094545 10 H 2.683443 2.971524 3.690734 2.475739 3.427241 11 H 3.416817 3.669931 4.229622 3.701055 2.712136 12 H 2.704712 2.432545 3.670600 3.093996 2.674690 13 H 3.409739 4.230248 3.696348 3.655934 2.728073 14 H 2.676899 3.658038 3.051451 2.408124 3.442613 15 H 2.682416 3.684907 2.463837 2.994421 2.696770 16 N 1.511754 2.128746 2.123478 2.126487 1.545454 17 O 2.813243 3.180816 2.419974 3.798652 1.372246 18 H 3.664165 4.120986 3.234581 4.575956 1.950049 6 7 8 9 10 6 C 0.000000 7 C 2.469599 0.000000 8 H 2.615012 3.406614 0.000000 9 H 2.646955 2.691058 1.792887 0.000000 10 H 1.089994 2.708132 3.604626 3.652134 0.000000 11 H 1.090720 2.682762 2.987339 2.417842 1.783693 12 H 1.090619 3.413155 2.342931 2.969513 1.783079 13 H 2.678057 1.091145 3.685859 2.460642 3.035625 14 H 2.705491 1.089713 4.217491 3.683121 2.485849 15 H 3.404932 1.088251 3.682832 3.026570 3.698600 16 N 1.505369 1.506759 2.112970 2.124561 2.124420 17 O 3.682529 2.890700 2.040977 2.082724 4.492969 18 H 4.263800 3.156486 2.741962 2.191480 5.092152 11 12 13 14 15 11 H 0.000000 12 H 1.788620 0.000000 13 H 2.427305 3.669583 0.000000 14 H 3.036010 3.701697 1.784095 0.000000 15 H 3.668273 4.225284 1.791878 1.787760 0.000000 16 N 2.130082 2.128808 2.127525 2.124198 2.119253 17 O 3.985846 3.923721 3.278168 3.865766 2.530391 18 H 4.356228 4.612911 3.297606 4.201625 2.670939 16 17 18 16 N 0.000000 17 O 2.386091 0.000000 18 H 3.019140 0.967247 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5553244 2.6927019 2.6860514 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1583320717 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.66D-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= -0.003881 0.015406 -0.006601 Rot= 0.999995 -0.002274 -0.001691 -0.001339 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394459050 A.U. after 11 cycles NFock= 11 Conv=0.97D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000976697 0.000499139 -0.000078664 2 1 -0.000085766 -0.000001436 -0.000046587 3 1 -0.000221498 -0.000086576 0.000095179 4 1 -0.000116078 -0.000071908 0.000014688 5 6 0.001711396 0.001740046 0.002776011 6 6 -0.000064262 -0.000447460 -0.000547684 7 6 0.000203454 0.001415362 0.000065545 8 1 -0.000401785 -0.000794845 -0.000505435 9 1 -0.000142395 0.000194098 -0.000500827 10 1 0.000003685 -0.000093976 0.000028026 11 1 0.000054169 0.000103767 -0.000036333 12 1 -0.000002428 -0.000029207 0.000012696 13 1 -0.000033857 -0.000149618 -0.000110230 14 1 -0.000083015 -0.000350331 -0.000103637 15 1 -0.000137577 -0.000404619 -0.000134687 16 7 -0.000800553 -0.000696935 0.001548971 17 8 -0.000334466 -0.000642675 -0.003783537 18 1 -0.000525721 -0.000182827 0.001306505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003783537 RMS 0.000857020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002706110 RMS 0.000404735 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.54D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.0506D+00 6.5766D-01 Trust test= 8.08D-01 RLast= 2.19D-01 DXMaxT set to 6.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00245 0.00247 0.00545 0.00732 Eigenvalues --- 0.04510 0.04835 0.04909 0.05733 0.05785 Eigenvalues --- 0.05831 0.05858 0.05888 0.05899 0.05938 Eigenvalues --- 0.06692 0.10206 0.13599 0.14458 0.14542 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.16135 0.17213 Eigenvalues --- 0.22453 0.23966 0.31412 0.31433 0.31737 Eigenvalues --- 0.34780 0.34793 0.34793 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34847 0.34909 Eigenvalues --- 0.34964 0.41013 0.56000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.15316892D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86787 0.13213 Iteration 1 RMS(Cart)= 0.01572260 RMS(Int)= 0.00021730 Iteration 2 RMS(Cart)= 0.00022204 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00002 0.00001 0.00006 0.00007 2.06088 R2 2.05661 0.00002 -0.00022 0.00082 0.00060 2.05721 R3 2.05935 0.00009 0.00001 0.00013 0.00014 2.05949 R4 2.85680 -0.00055 0.00020 -0.00211 -0.00192 2.85489 R5 2.06978 -0.00065 -0.00003 -0.00117 -0.00119 2.06858 R6 2.06839 -0.00017 -0.00006 0.00015 0.00009 2.06849 R7 2.92048 0.00083 -0.00230 0.01217 0.00987 2.93036 R8 2.59317 0.00271 0.00100 -0.00201 -0.00101 2.59216 R9 2.05979 0.00006 -0.00009 0.00042 0.00033 2.06013 R10 2.06116 0.00005 0.00004 0.00002 0.00006 2.06122 R11 2.06097 -0.00003 -0.00001 0.00005 0.00004 2.06101 R12 2.84473 -0.00067 0.00038 -0.00339 -0.00301 2.84172 R13 2.06197 -0.00004 0.00002 -0.00008 -0.00006 2.06191 R14 2.05926 0.00011 -0.00004 0.00037 0.00033 2.05959 R15 2.05650 0.00034 -0.00011 0.00100 0.00089 2.05738 R16 2.84736 -0.00050 0.00026 -0.00236 -0.00210 2.84526 R17 1.82783 -0.00104 0.00034 -0.00228 -0.00194 1.82590 A1 1.92172 -0.00014 0.00004 -0.00052 -0.00048 1.92125 A2 1.92152 -0.00006 0.00011 -0.00060 -0.00049 1.92103 A3 1.89709 0.00007 -0.00011 0.00087 0.00075 1.89784 A4 1.93569 -0.00021 0.00029 -0.00190 -0.00162 1.93407 A5 1.89216 0.00029 0.00010 0.00063 0.00074 1.89290 A6 1.89480 0.00006 -0.00044 0.00163 0.00118 1.89598 A7 1.91841 0.00014 0.00029 0.00106 0.00136 1.91977 A8 1.83271 0.00023 0.00028 -0.00160 -0.00132 1.83139 A9 1.93933 -0.00040 -0.00042 -0.00174 -0.00215 1.93717 A10 1.84845 0.00019 0.00041 -0.00098 -0.00058 1.84787 A11 2.00240 -0.00048 -0.00021 0.00141 0.00120 2.00360 A12 1.91266 0.00042 -0.00028 0.00164 0.00136 1.91402 A13 1.91564 0.00002 0.00013 -0.00038 -0.00025 1.91540 A14 1.91480 0.00003 0.00015 -0.00052 -0.00037 1.91443 A15 1.89936 -0.00006 -0.00030 0.00049 0.00019 1.89955 A16 1.92270 -0.00004 0.00005 -0.00044 -0.00038 1.92231 A17 1.90638 0.00004 -0.00001 0.00056 0.00055 1.90692 A18 1.90473 0.00001 -0.00003 0.00030 0.00027 1.90501 A19 1.91609 -0.00013 0.00018 -0.00071 -0.00053 1.91556 A20 1.93050 -0.00018 0.00022 -0.00141 -0.00118 1.92931 A21 1.90077 0.00016 -0.00011 0.00157 0.00146 1.90223 A22 1.92576 -0.00038 0.00026 -0.00332 -0.00306 1.92270 A23 1.89768 0.00034 -0.00018 0.00210 0.00191 1.89959 A24 1.89241 0.00022 -0.00040 0.00194 0.00154 1.89395 A25 1.89984 0.00005 0.00065 -0.00302 -0.00236 1.89748 A26 1.91953 -0.00011 -0.00035 0.00225 0.00189 1.92141 A27 1.91006 0.00021 0.00002 0.00182 0.00183 1.91189 A28 1.89394 0.00011 -0.00036 0.00048 0.00012 1.89406 A29 1.91785 -0.00027 0.00048 -0.00376 -0.00329 1.91456 A30 1.92242 0.00002 -0.00042 0.00215 0.00172 1.92414 A31 1.95056 -0.00079 -0.00123 0.00082 -0.00041 1.95015 D1 -1.09437 -0.00008 0.00310 -0.00914 -0.00604 -1.10041 D2 0.97845 0.00001 0.00284 -0.00905 -0.00621 0.97224 D3 3.09253 0.00010 0.00211 -0.00381 -0.00170 3.09083 D4 0.99443 -0.00004 0.00315 -0.00890 -0.00575 0.98868 D5 3.06725 0.00006 0.00289 -0.00881 -0.00592 3.06133 D6 -1.10186 0.00015 0.00216 -0.00357 -0.00141 -1.10327 D7 3.09872 -0.00009 0.00329 -0.00987 -0.00658 3.09215 D8 -1.11164 0.00001 0.00303 -0.00978 -0.00674 -1.11839 D9 1.00244 0.00010 0.00230 -0.00454 -0.00224 1.00020 D10 1.09246 -0.00039 -0.00873 -0.01746 -0.02620 1.06627 D11 -0.99632 -0.00035 -0.00847 -0.01870 -0.02717 -1.02349 D12 -3.09926 -0.00027 -0.00802 -0.01936 -0.02737 -3.12663 D13 3.12235 -0.00004 -0.00809 -0.01742 -0.02551 3.09684 D14 1.03356 0.00000 -0.00783 -0.01866 -0.02649 1.00708 D15 -1.06937 0.00008 -0.00738 -0.01931 -0.02669 -1.09606 D16 -0.99188 -0.00026 -0.00826 -0.01535 -0.02361 -1.01549 D17 -3.08066 -0.00022 -0.00800 -0.01659 -0.02459 -3.10525 D18 1.09959 -0.00014 -0.00754 -0.01725 -0.02479 1.07480 D19 2.24793 0.00022 -0.00626 0.05832 0.05206 2.29998 D20 0.05852 0.00074 -0.00614 0.05720 0.05106 0.10958 D21 -2.01772 0.00052 -0.00632 0.05634 0.05001 -1.96770 D22 1.02716 0.00008 0.00219 0.00374 0.00593 1.03309 D23 3.10360 0.00014 0.00256 0.00167 0.00423 3.10783 D24 -1.07949 -0.00012 0.00266 -0.00134 0.00132 -1.07816 D25 3.11828 0.00010 0.00217 0.00390 0.00607 3.12435 D26 -1.08847 0.00016 0.00254 0.00184 0.00437 -1.08409 D27 1.01163 -0.00010 0.00264 -0.00118 0.00146 1.01309 D28 -1.06195 0.00008 0.00220 0.00389 0.00610 -1.05586 D29 1.01448 0.00014 0.00257 0.00183 0.00440 1.01889 D30 3.11458 -0.00012 0.00268 -0.00118 0.00149 3.11607 D31 -3.12324 -0.00005 0.00098 -0.00780 -0.00682 -3.13006 D32 1.07472 -0.00007 -0.00013 -0.00292 -0.00304 1.07167 D33 -1.01091 -0.00004 0.00029 -0.00250 -0.00221 -1.01312 D34 -1.03586 0.00008 0.00103 -0.00652 -0.00548 -1.04135 D35 -3.12110 0.00006 -0.00007 -0.00164 -0.00171 -3.12280 D36 1.07646 0.00009 0.00034 -0.00121 -0.00087 1.07559 D37 1.05828 -0.00005 0.00101 -0.00817 -0.00716 1.05112 D38 -1.02695 -0.00007 -0.00010 -0.00329 -0.00339 -1.03034 D39 -3.11258 -0.00004 0.00031 -0.00286 -0.00255 -3.11513 Item Value Threshold Converged? Maximum Force 0.002706 0.000015 NO RMS Force 0.000405 0.000010 NO Maximum Displacement 0.068832 0.000060 NO RMS Displacement 0.015670 0.000040 NO Predicted change in Energy=-6.903256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900306 -0.126547 -0.006383 2 1 0 -3.249735 0.905233 0.045365 3 1 0 -3.239246 -0.589992 -0.931291 4 1 0 -3.255046 -0.685357 0.859428 5 6 0 -0.882481 0.604296 -1.265245 6 6 0 -0.880359 0.604480 1.214161 7 6 0 -0.887686 -1.547939 0.004889 8 1 0 -1.275548 1.622305 -1.179186 9 1 0 0.209285 0.616824 -1.187602 10 1 0 -1.262430 0.113628 2.109459 11 1 0 0.210110 0.579781 1.217300 12 1 0 -1.232527 1.636197 1.182092 13 1 0 0.203219 -1.538793 0.024188 14 1 0 -1.267552 -2.054871 0.891780 15 1 0 -1.249711 -2.043316 -0.894474 16 7 0 -1.389601 -0.128411 0.003837 17 8 0 -1.372530 -0.018665 -2.384784 18 1 0 -0.669867 -0.442390 -2.894988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090573 0.000000 3 H 1.088631 1.785963 0.000000 4 H 1.089834 1.786815 1.793326 0.000000 5 C 2.488068 2.722527 2.663117 3.436060 0.000000 6 C 2.470691 2.659038 3.405008 2.725556 2.479407 7 C 2.463965 3.405726 2.706276 2.660579 2.499077 8 H 2.659659 2.431282 2.968471 3.660555 1.094646 9 H 3.408436 3.683505 3.662576 4.229374 1.094595 10 H 2.686468 2.972626 3.694461 2.484245 3.431290 11 H 3.416282 3.667408 4.228814 3.706205 2.712450 12 H 2.702078 2.428083 3.667319 3.095854 2.678957 13 H 3.409874 4.230438 3.696448 3.658631 2.726575 14 H 2.681607 3.661651 3.058927 2.413866 3.445607 15 H 2.680891 3.684744 2.464093 2.990250 2.698551 16 N 1.510741 2.128437 2.123371 2.126526 1.550677 17 O 2.828874 3.206729 2.433862 3.809627 1.371712 18 H 3.663148 4.137328 3.237221 4.564847 1.948542 6 7 8 9 10 6 C 0.000000 7 C 2.468866 0.000000 8 H 2.630637 3.406305 0.000000 9 H 2.637412 2.703993 1.793263 0.000000 10 H 1.090172 2.707482 3.618213 3.645514 0.000000 11 H 1.090753 2.683708 3.006189 2.405187 1.783711 12 H 1.090638 3.412249 2.361710 2.955231 1.783009 13 H 2.680260 1.091115 3.691530 2.472884 3.037594 14 H 2.706658 1.089887 4.220259 3.693620 2.486998 15 H 3.404935 1.088721 3.676752 3.048104 3.698133 16 N 1.503776 1.505649 2.116024 2.128694 2.123300 17 O 3.685505 2.878244 2.038542 2.083082 4.497538 18 H 4.245627 3.111104 2.752053 2.193173 5.069988 11 12 13 14 15 11 H 0.000000 12 H 1.788423 0.000000 13 H 2.431443 3.671875 0.000000 14 H 3.038230 3.702633 1.783878 0.000000 15 H 3.670327 4.225072 1.791505 1.786380 0.000000 16 N 2.129109 2.127628 2.127597 2.124756 2.119762 17 O 3.979685 3.934561 3.255291 3.859148 2.517006 18 H 4.327829 4.610823 3.238204 4.158958 2.627021 16 17 18 16 N 0.000000 17 O 2.391201 0.000000 18 H 3.003296 0.966223 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5550852 2.6903126 2.6845477 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.1106228171 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 off. 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= 0.002116 -0.001677 0.002070 Rot= 1.000000 0.000243 0.000743 0.000389 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394565072 A.U. after 11 cycles NFock= 11 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582518 0.000214418 -0.000061408 2 1 -0.000019527 -0.000020587 -0.000007575 3 1 -0.000063932 -0.000053926 0.000127418 4 1 -0.000082814 -0.000059634 0.000051378 5 6 0.001217323 0.000782326 0.003369068 6 6 -0.000038659 -0.000282992 -0.000021628 7 6 0.000048947 0.000561809 0.000079879 8 1 -0.000396172 -0.000652024 -0.000544064 9 1 -0.000223608 0.000020658 -0.000486381 10 1 0.000012648 0.000006357 0.000011096 11 1 0.000030483 0.000050121 -0.000009704 12 1 0.000019290 0.000014314 -0.000016412 13 1 0.000030381 -0.000008112 -0.000023270 14 1 -0.000051296 -0.000110341 -0.000017969 15 1 -0.000088200 -0.000120548 0.000100176 16 7 -0.000199269 -0.000131361 -0.000209164 17 8 -0.001007246 0.000299682 -0.002922396 18 1 0.000229134 -0.000510160 0.000580955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369068 RMS 0.000692442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284935 RMS 0.000332848 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.06D-04 DEPred=-6.90D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.1060D+00 3.6245D-01 Trust test= 1.54D+00 RLast= 1.21D-01 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00246 0.00251 0.00337 0.00571 Eigenvalues --- 0.04670 0.04894 0.05040 0.05755 0.05786 Eigenvalues --- 0.05829 0.05851 0.05862 0.05894 0.05909 Eigenvalues --- 0.06691 0.10208 0.13600 0.14479 0.14559 Eigenvalues --- 0.15793 0.15955 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16155 0.17516 Eigenvalues --- 0.22221 0.28825 0.31227 0.31434 0.31692 Eigenvalues --- 0.34456 0.34790 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34867 0.34896 Eigenvalues --- 0.35227 0.37200 0.58225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.77285539D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26874 -1.08532 -0.18343 Iteration 1 RMS(Cart)= 0.02266902 RMS(Int)= 0.00129576 Iteration 2 RMS(Cart)= 0.00131203 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 -0.00001 0.00007 -0.00009 -0.00002 2.06087 R2 2.05721 -0.00007 0.00107 -0.00033 0.00074 2.05795 R3 2.05949 0.00010 0.00017 0.00045 0.00062 2.06010 R4 2.85489 -0.00042 -0.00270 -0.00208 -0.00479 2.85010 R5 2.06858 -0.00051 -0.00148 -0.00183 -0.00331 2.06527 R6 2.06849 -0.00026 0.00020 -0.00096 -0.00076 2.06773 R7 2.93036 -0.00008 0.01571 0.00415 0.01986 2.95021 R8 2.59216 0.00228 -0.00267 0.00337 0.00069 2.59285 R9 2.06013 0.00000 0.00055 0.00005 0.00060 2.06072 R10 2.06122 0.00003 0.00003 0.00011 0.00014 2.06137 R11 2.06101 0.00001 0.00006 0.00011 0.00018 2.06119 R12 2.84172 -0.00012 -0.00435 -0.00073 -0.00507 2.83665 R13 2.06191 0.00003 -0.00010 0.00027 0.00017 2.06208 R14 2.05959 0.00005 0.00048 0.00022 0.00070 2.06029 R15 2.05738 0.00000 0.00128 -0.00038 0.00090 2.05829 R16 2.84526 -0.00032 -0.00303 -0.00206 -0.00509 2.84017 R17 1.82590 0.00008 -0.00293 0.00120 -0.00173 1.82417 A1 1.92125 -0.00003 -0.00067 0.00043 -0.00024 1.92101 A2 1.92103 -0.00003 -0.00077 -0.00044 -0.00122 1.91981 A3 1.89784 0.00002 0.00111 0.00028 0.00139 1.89924 A4 1.93407 -0.00011 -0.00245 -0.00104 -0.00349 1.93058 A5 1.89290 0.00011 0.00079 0.00037 0.00116 1.89405 A6 1.89598 0.00004 0.00212 0.00044 0.00256 1.89854 A7 1.91977 0.00024 0.00131 0.00325 0.00455 1.92432 A8 1.83139 0.00008 -0.00207 -0.00043 -0.00246 1.82893 A9 1.93717 -0.00074 -0.00216 -0.01076 -0.01290 1.92427 A10 1.84787 -0.00005 -0.00129 0.00041 -0.00090 1.84697 A11 2.00360 -0.00055 0.00182 -0.00240 -0.00062 2.00298 A12 1.91402 0.00113 0.00212 0.01086 0.01298 1.92700 A13 1.91540 -0.00001 -0.00050 -0.00025 -0.00075 1.91465 A14 1.91443 0.00000 -0.00067 -0.00034 -0.00101 1.91342 A15 1.89955 0.00003 0.00066 0.00122 0.00188 1.90143 A16 1.92231 -0.00003 -0.00056 -0.00070 -0.00126 1.92105 A17 1.90692 0.00002 0.00071 0.00029 0.00100 1.90792 A18 1.90501 -0.00002 0.00039 -0.00020 0.00019 1.90520 A19 1.91556 -0.00001 -0.00093 -0.00018 -0.00112 1.91445 A20 1.92931 -0.00001 -0.00181 0.00119 -0.00063 1.92868 A21 1.90223 0.00001 0.00200 0.00020 0.00219 1.90442 A22 1.92270 -0.00015 -0.00424 -0.00196 -0.00621 1.91649 A23 1.89959 0.00007 0.00268 -0.00011 0.00256 1.90215 A24 1.89395 0.00010 0.00250 0.00088 0.00338 1.89733 A25 1.89748 0.00004 -0.00391 0.00129 -0.00262 1.89486 A26 1.92141 -0.00001 0.00289 -0.00065 0.00223 1.92364 A27 1.91189 0.00004 0.00229 0.00061 0.00287 1.91476 A28 1.89406 -0.00002 0.00066 -0.00145 -0.00079 1.89328 A29 1.91456 0.00005 -0.00483 0.00268 -0.00215 1.91242 A30 1.92414 -0.00010 0.00277 -0.00242 0.00034 1.92448 A31 1.95015 -0.00070 0.00119 -0.00363 -0.00244 1.94771 D1 -1.10041 0.00005 -0.01196 0.00497 -0.00699 -1.10740 D2 0.97224 0.00003 -0.01182 0.00360 -0.00822 0.96402 D3 3.09083 -0.00007 -0.00508 0.00057 -0.00451 3.08632 D4 0.98868 0.00009 -0.01167 0.00587 -0.00580 0.98288 D5 3.06133 0.00008 -0.01152 0.00449 -0.00703 3.05430 D6 -1.10327 -0.00002 -0.00478 0.00147 -0.00331 -1.10658 D7 3.09215 0.00005 -0.01291 0.00508 -0.00783 3.08431 D8 -1.11839 0.00004 -0.01277 0.00371 -0.00907 -1.12745 D9 1.00020 -0.00006 -0.00603 0.00068 -0.00535 0.99485 D10 1.06627 -0.00027 -0.02111 -0.00410 -0.02522 1.04105 D11 -1.02349 -0.00026 -0.02271 -0.00321 -0.02593 -1.04942 D12 -3.12663 -0.00016 -0.02360 -0.00098 -0.02458 3.13198 D13 3.09684 0.00002 -0.02114 -0.00044 -0.02159 3.07525 D14 1.00708 0.00003 -0.02274 0.00045 -0.02230 0.98478 D15 -1.09606 0.00013 -0.02362 0.00268 -0.02095 -1.11701 D16 -1.01549 -0.00001 -0.01849 0.00331 -0.01518 -1.03067 D17 -3.10525 0.00000 -0.02009 0.00419 -0.01589 -3.12114 D18 1.07480 0.00010 -0.02098 0.00642 -0.01454 1.06026 D19 2.29998 0.00004 0.07474 0.05868 0.13346 2.43344 D20 0.10958 0.00078 0.07331 0.06523 0.13853 0.24811 D21 -1.96770 0.00038 0.07223 0.05840 0.13060 -1.83710 D22 1.03309 -0.00001 0.00448 -0.00717 -0.00269 1.03040 D23 3.10783 0.00001 0.00182 -0.00686 -0.00505 3.10279 D24 -1.07816 0.00001 -0.00202 -0.00594 -0.00796 -1.08612 D25 3.12435 0.00001 0.00469 -0.00657 -0.00188 3.12247 D26 -1.08409 0.00004 0.00203 -0.00626 -0.00424 -1.08833 D27 1.01309 0.00003 -0.00181 -0.00534 -0.00714 1.00595 D28 -1.05586 -0.00002 0.00467 -0.00737 -0.00270 -1.05855 D29 1.01889 0.00000 0.00201 -0.00706 -0.00505 1.01383 D30 3.11607 -0.00001 -0.00182 -0.00614 -0.00796 3.10811 D31 -3.13006 0.00004 -0.01002 -0.01101 -0.02103 3.13210 D32 1.07167 -0.00007 -0.00369 -0.01458 -0.01827 1.05340 D33 -1.01312 -0.00001 -0.00320 -0.01297 -0.01617 -1.02928 D34 -1.04135 0.00007 -0.00839 -0.01117 -0.01957 -1.06091 D35 -3.12280 -0.00004 -0.00206 -0.01475 -0.01681 -3.13961 D36 1.07559 0.00002 -0.00158 -0.01313 -0.01471 1.06088 D37 1.05112 -0.00001 -0.01049 -0.01309 -0.02358 1.02753 D38 -1.03034 -0.00012 -0.00416 -0.01667 -0.02083 -1.05117 D39 -3.11513 -0.00006 -0.00367 -0.01506 -0.01873 -3.13385 Item Value Threshold Converged? Maximum Force 0.002285 0.000015 NO RMS Force 0.000333 0.000010 NO Maximum Displacement 0.122857 0.000060 NO RMS Displacement 0.022315 0.000040 NO Predicted change in Energy=-1.066953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900093 -0.122928 -0.005147 2 1 0 -3.249519 0.908190 0.058292 3 1 0 -3.240706 -0.576336 -0.934864 4 1 0 -3.258646 -0.691537 0.853092 5 6 0 -0.883758 0.616284 -1.269848 6 6 0 -0.879753 0.599253 1.215240 7 6 0 -0.888884 -1.543284 -0.003131 8 1 0 -1.298917 1.624050 -1.189426 9 1 0 0.206484 0.647628 -1.182392 10 1 0 -1.263045 0.109351 2.110922 11 1 0 0.210693 0.570603 1.218491 12 1 0 -1.226912 1.632846 1.185878 13 1 0 0.202287 -1.534904 -0.005109 14 1 0 -1.250693 -2.053643 0.889777 15 1 0 -1.268208 -2.043348 -0.893301 16 7 0 -1.391929 -0.127040 0.005508 17 8 0 -1.351968 -0.001322 -2.402077 18 1 0 -0.658447 -0.507404 -2.843358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090563 0.000000 3 H 1.089023 1.786129 0.000000 4 H 1.090160 1.786313 1.791753 0.000000 5 C 2.492290 2.728734 2.662661 3.443452 0.000000 6 C 2.468331 2.655138 3.402801 2.730644 2.485149 7 C 2.462189 3.403835 2.708169 2.659768 2.503663 8 H 2.649192 2.423655 2.945683 3.657097 1.092894 9 H 3.410349 3.681188 3.666399 4.235998 1.094193 10 H 2.685447 2.966060 3.695690 2.491181 3.439541 11 H 3.413981 3.665118 4.226649 3.709828 2.718776 12 H 2.702003 2.426420 3.665161 3.105068 2.679878 13 H 3.408583 4.229384 3.692898 3.664128 2.721519 14 H 2.692410 3.668669 3.077646 2.426635 3.453568 15 H 2.672055 3.680041 2.458577 2.973067 2.713527 16 N 1.508207 2.127235 2.122297 2.126426 1.561186 17 O 2.856003 3.237488 2.459815 3.835094 1.372079 18 H 3.637065 4.139702 3.211723 4.523128 1.946631 6 7 8 9 10 6 C 0.000000 7 C 2.464746 0.000000 8 H 2.647324 3.406967 0.000000 9 H 2.632658 2.718562 1.794347 0.000000 10 H 1.090487 2.709320 3.631514 3.646254 0.000000 11 H 1.090828 2.677676 3.030963 2.402122 1.783561 12 H 1.090732 3.408197 2.376412 2.938364 1.782708 13 H 2.686017 1.091205 3.692588 2.479810 3.054236 14 H 2.698403 1.090256 4.225026 3.703257 2.483926 15 H 3.402967 1.089199 3.679463 3.082149 3.695876 16 N 1.501091 1.502956 2.121989 2.136853 2.122559 17 O 3.697115 2.889123 2.028589 2.082676 4.515231 18 H 4.212586 3.032002 2.772867 2.200230 5.028997 11 12 13 14 15 11 H 0.000000 12 H 1.787773 0.000000 13 H 2.435247 3.673650 0.000000 14 H 3.021650 3.698438 1.783554 0.000000 15 H 3.671452 4.223636 1.791580 1.783194 0.000000 16 N 2.127541 2.125489 2.126904 2.124543 2.120237 17 O 3.984661 3.944562 3.242381 3.880539 2.540333 18 H 4.291401 4.597670 3.138833 4.083860 2.556102 16 17 18 16 N 0.000000 17 O 2.411197 0.000000 18 H 2.966263 0.965308 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5555218 2.6764655 2.6705126 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.8207609991 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 off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.70D-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= 0.002977 0.004486 0.000160 Rot= 0.999998 -0.001525 0.001067 0.000158 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394672185 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461653 -0.000290362 -0.000014903 2 1 0.000029031 -0.000018606 -0.000025745 3 1 0.000121488 0.000148384 0.000073663 4 1 0.000102708 0.000030228 0.000073878 5 6 -0.000036058 -0.000770997 0.002591476 6 6 0.000347332 0.000470634 0.000808509 7 6 -0.000027456 -0.000798409 0.000033504 8 1 -0.000339351 -0.000130363 -0.000261344 9 1 -0.000055480 -0.000174330 -0.000036396 10 1 0.000007135 0.000008893 -0.000148204 11 1 0.000007702 0.000018315 -0.000015414 12 1 0.000021616 0.000027105 0.000001834 13 1 0.000030517 0.000087617 0.000075157 14 1 0.000005780 0.000157048 0.000011687 15 1 0.000000620 0.000149060 0.000091238 16 7 0.000575745 0.000858848 -0.003164184 17 8 -0.001418202 0.001062745 0.000266067 18 1 0.001088526 -0.000835809 -0.000360824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164184 RMS 0.000693093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448000 RMS 0.000337277 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.07D-04 DEPred=-1.07D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 1.1060D+00 7.5281D-01 Trust test= 1.00D+00 RLast= 2.51D-01 DXMaxT set to 7.53D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00246 0.00249 0.00328 0.00571 Eigenvalues --- 0.04656 0.04895 0.05061 0.05752 0.05788 Eigenvalues --- 0.05814 0.05844 0.05851 0.05878 0.05904 Eigenvalues --- 0.06540 0.09714 0.13656 0.14536 0.14597 Eigenvalues --- 0.15794 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16067 0.16157 0.17476 Eigenvalues --- 0.24279 0.27011 0.31281 0.31439 0.32029 Eigenvalues --- 0.34607 0.34791 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34797 0.34869 0.34888 Eigenvalues --- 0.35109 0.40043 0.61827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.65172838D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09221 -0.51222 0.26959 0.15041 Iteration 1 RMS(Cart)= 0.00237655 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 -0.00003 -0.00002 -0.00007 -0.00009 2.06078 R2 2.05795 -0.00016 -0.00044 0.00010 -0.00033 2.05762 R3 2.06010 0.00001 0.00001 -0.00001 0.00000 2.06010 R4 2.85010 0.00021 0.00059 0.00018 0.00077 2.85087 R5 2.06527 -0.00001 0.00016 -0.00023 -0.00007 2.06521 R6 2.06773 -0.00006 -0.00018 -0.00012 -0.00030 2.06743 R7 2.95021 -0.00245 -0.00493 -0.00439 -0.00931 2.94090 R8 2.59285 0.00009 0.00163 0.00087 0.00250 2.59535 R9 2.06072 -0.00013 -0.00019 -0.00014 -0.00033 2.06039 R10 2.06137 0.00001 0.00003 -0.00005 -0.00002 2.06134 R11 2.06119 0.00002 -0.00001 0.00002 0.00000 2.06119 R12 2.83665 0.00091 0.00123 0.00185 0.00308 2.83973 R13 2.06208 0.00003 0.00006 -0.00007 0.00000 2.06207 R14 2.06029 -0.00007 -0.00012 -0.00006 -0.00018 2.06011 R15 2.05829 -0.00014 -0.00042 0.00022 -0.00020 2.05809 R16 2.84017 0.00038 0.00071 0.00078 0.00149 2.84167 R17 1.82417 0.00138 0.00105 0.00086 0.00191 1.82608 A1 1.92101 0.00001 0.00023 -0.00052 -0.00029 1.92072 A2 1.91981 0.00006 0.00022 -0.00001 0.00021 1.92002 A3 1.89924 -0.00001 -0.00032 0.00015 -0.00017 1.89907 A4 1.93058 0.00014 0.00068 0.00025 0.00093 1.93151 A5 1.89405 -0.00008 -0.00008 -0.00007 -0.00016 1.89390 A6 1.89854 -0.00013 -0.00077 0.00020 -0.00056 1.89798 A7 1.92432 0.00018 0.00019 0.00223 0.00241 1.92673 A8 1.82893 0.00015 0.00065 0.00228 0.00292 1.83186 A9 1.92427 -0.00028 -0.00076 -0.00138 -0.00214 1.92213 A10 1.84697 -0.00009 0.00062 0.00033 0.00096 1.84792 A11 2.00298 0.00005 -0.00080 -0.00121 -0.00202 2.00097 A12 1.92700 0.00002 0.00030 -0.00188 -0.00158 1.92543 A13 1.91465 0.00005 0.00019 0.00018 0.00037 1.91502 A14 1.91342 0.00004 0.00023 0.00016 0.00040 1.91381 A15 1.90143 -0.00011 -0.00025 -0.00045 -0.00070 1.90073 A16 1.92105 -0.00002 0.00010 -0.00019 -0.00009 1.92096 A17 1.90792 0.00001 -0.00015 -0.00003 -0.00019 1.90774 A18 1.90520 0.00004 -0.00013 0.00033 0.00020 1.90540 A19 1.91445 0.00008 0.00033 -0.00017 0.00016 1.91461 A20 1.92868 0.00012 0.00069 -0.00010 0.00059 1.92928 A21 1.90442 -0.00008 -0.00053 -0.00003 -0.00056 1.90386 A22 1.91649 0.00013 0.00101 -0.00014 0.00087 1.91736 A23 1.90215 -0.00017 -0.00077 -0.00020 -0.00097 1.90118 A24 1.89733 -0.00008 -0.00079 0.00065 -0.00013 1.89719 A25 1.89486 0.00009 0.00150 0.00009 0.00158 1.89644 A26 1.92364 0.00009 -0.00099 0.00057 -0.00042 1.92322 A27 1.91476 -0.00017 -0.00048 -0.00056 -0.00102 1.91374 A28 1.89328 -0.00020 -0.00054 -0.00028 -0.00083 1.89245 A29 1.91242 0.00021 0.00172 -0.00018 0.00154 1.91396 A30 1.92448 -0.00001 -0.00117 0.00036 -0.00080 1.92368 A31 1.94771 -0.00041 -0.00145 -0.00117 -0.00262 1.94509 D1 -1.10740 0.00012 0.00542 -0.00569 -0.00027 -1.10767 D2 0.96402 -0.00002 0.00508 -0.00564 -0.00056 0.96346 D3 3.08632 -0.00009 0.00270 -0.00519 -0.00249 3.08383 D4 0.98288 0.00008 0.00546 -0.00626 -0.00080 0.98209 D5 3.05430 -0.00005 0.00513 -0.00622 -0.00109 3.05321 D6 -1.10658 -0.00012 0.00274 -0.00576 -0.00302 -1.10960 D7 3.08431 0.00013 0.00579 -0.00588 -0.00009 3.08422 D8 -1.12745 0.00000 0.00545 -0.00584 -0.00039 -1.12784 D9 0.99485 -0.00007 0.00307 -0.00538 -0.00232 0.99253 D10 1.04105 -0.00012 -0.00126 0.00028 -0.00098 1.04007 D11 -1.04942 -0.00016 -0.00062 -0.00029 -0.00091 -1.05033 D12 3.13198 -0.00015 0.00010 -0.00046 -0.00036 3.13162 D13 3.07525 0.00011 -0.00049 0.00396 0.00348 3.07873 D14 0.98478 0.00007 0.00016 0.00339 0.00355 0.98833 D15 -1.11701 0.00008 0.00088 0.00323 0.00411 -1.11290 D16 -1.03067 0.00012 -0.00088 0.00156 0.00068 -1.02999 D17 -3.12114 0.00008 -0.00024 0.00099 0.00075 -3.12039 D18 1.06026 0.00009 0.00048 0.00083 0.00131 1.06156 D19 2.43344 0.00013 -0.01668 0.01868 0.00200 2.43544 D20 0.24811 0.00008 -0.01566 0.01775 0.00208 0.25019 D21 -1.83710 0.00015 -0.01616 0.01954 0.00339 -1.83371 D22 1.03040 -0.00006 -0.00024 0.00039 0.00014 1.03054 D23 3.10279 -0.00003 0.00067 0.00065 0.00132 3.10411 D24 -1.08612 0.00010 0.00174 0.00047 0.00222 -1.08390 D25 3.12247 -0.00007 -0.00025 0.00032 0.00006 3.12253 D26 -1.08833 -0.00003 0.00066 0.00058 0.00124 -1.08709 D27 1.00595 0.00009 0.00173 0.00040 0.00214 1.00809 D28 -1.05855 -0.00007 -0.00030 0.00026 -0.00004 -1.05859 D29 1.01383 -0.00003 0.00061 0.00053 0.00114 1.01497 D30 3.10811 0.00010 0.00169 0.00035 0.00203 3.11015 D31 3.13210 0.00008 0.00204 0.00300 0.00504 3.13715 D32 1.05340 -0.00005 -0.00055 0.00334 0.00279 1.05620 D33 -1.02928 0.00007 -0.00024 0.00358 0.00334 -1.02594 D34 -1.06091 0.00003 0.00168 0.00265 0.00433 -1.05658 D35 -3.13961 -0.00010 -0.00092 0.00300 0.00208 -3.13753 D36 1.06088 0.00002 -0.00060 0.00323 0.00263 1.06351 D37 1.02753 0.00004 0.00198 0.00275 0.00474 1.03227 D38 -1.05117 -0.00009 -0.00061 0.00310 0.00248 -1.04868 D39 -3.13385 0.00003 -0.00030 0.00333 0.00303 -3.13082 Item Value Threshold Converged? Maximum Force 0.002448 0.000015 NO RMS Force 0.000337 0.000010 NO Maximum Displacement 0.008457 0.000060 NO RMS Displacement 0.002378 0.000040 NO Predicted change in Energy=-1.428025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900158 -0.123097 -0.006072 2 1 0 -3.250091 0.907687 0.059172 3 1 0 -3.241037 -0.574860 -0.936287 4 1 0 -3.256969 -0.693172 0.851917 5 6 0 -0.884333 0.616322 -1.266938 6 6 0 -0.878898 0.600356 1.214688 7 6 0 -0.888715 -1.543282 -0.004366 8 1 0 -1.298890 1.624478 -1.188803 9 1 0 0.205999 0.644794 -1.181610 10 1 0 -1.261451 0.108783 2.109555 11 1 0 0.211563 0.572677 1.217141 12 1 0 -1.226906 1.633701 1.186593 13 1 0 0.202451 -1.534663 -0.002117 14 1 0 -1.254007 -2.052963 0.887395 15 1 0 -1.265057 -2.042558 -0.896117 16 7 0 -1.391576 -0.126127 0.003262 17 8 0 -1.354221 -0.001449 -2.399986 18 1 0 -0.659712 -0.510169 -2.838883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090516 0.000000 3 H 1.088847 1.785768 0.000000 4 H 1.090158 1.786404 1.792184 0.000000 5 C 2.489995 2.727686 2.661259 3.440018 0.000000 6 C 2.469642 2.655602 3.404045 2.731307 2.481683 7 C 2.462281 3.404024 2.709194 2.657919 2.501598 8 H 2.648949 2.424545 2.944960 3.656517 1.092860 9 H 3.408777 3.681469 3.664669 4.232911 1.094036 10 H 2.686076 2.965974 3.696387 2.491360 3.435188 11 H 3.415137 3.665539 4.227830 3.710321 2.715427 12 H 2.703435 2.427231 3.666209 3.106043 2.678103 13 H 3.408624 4.229524 3.694794 3.661293 2.721692 14 H 2.689327 3.665481 3.075531 2.421187 3.450056 15 H 2.673961 3.681967 2.461757 2.973916 2.711476 16 N 1.508614 2.127434 2.122409 2.126369 1.556257 17 O 2.852288 3.235477 2.455869 3.830640 1.373402 18 H 3.632388 4.137524 3.207382 4.516773 1.946907 6 7 8 9 10 6 C 0.000000 7 C 2.466044 0.000000 8 H 2.646127 3.406734 0.000000 9 H 2.630822 2.715139 1.795696 0.000000 10 H 1.090311 2.708673 3.630137 3.643142 0.000000 11 H 1.090816 2.679547 3.029245 2.399842 1.783640 12 H 1.090734 3.409689 2.376505 2.939310 1.782814 13 H 2.684816 1.091202 3.693565 2.478155 3.050096 14 H 2.699616 1.090161 4.223291 3.700040 2.483319 15 H 3.404352 1.089096 3.678854 3.076910 3.696261 16 N 1.502720 1.503747 2.119960 2.133187 2.123342 17 O 3.695127 2.886683 2.028217 2.082391 4.511841 18 H 4.208651 3.025599 2.772730 2.197714 5.023169 11 12 13 14 15 11 H 0.000000 12 H 1.787708 0.000000 13 H 2.434658 3.673504 0.000000 14 H 3.024998 3.698884 1.783574 0.000000 15 H 3.672291 4.225402 1.791862 1.783577 0.000000 16 N 2.128822 2.127060 2.127187 2.124456 2.120754 17 O 3.983078 3.943789 3.244032 3.876290 2.536868 18 H 4.287541 4.595906 3.136902 4.076585 2.547351 16 17 18 16 N 0.000000 17 O 2.406770 0.000000 18 H 2.959882 0.966318 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5540839 2.6807815 2.6745380 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9067186506 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 off. 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= -0.000244 0.000503 -0.000621 Rot= 1.000000 -0.000029 -0.000138 -0.000038 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394697010 A.U. after 9 cycles NFock= 9 Conv=0.69D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338642 -0.000160199 0.000091313 2 1 0.000022002 0.000020807 -0.000010494 3 1 0.000096214 0.000046998 0.000025041 4 1 0.000064354 0.000049471 0.000019099 5 6 -0.000171728 -0.000992436 0.001074200 6 6 0.000112745 0.000131234 0.000455170 7 6 0.000023425 -0.000403109 0.000105226 8 1 -0.000126996 -0.000047891 -0.000122715 9 1 0.000020312 0.000141518 -0.000007964 10 1 -0.000010431 -0.000007420 -0.000059404 11 1 -0.000003415 -0.000024600 -0.000045054 12 1 -0.000026051 -0.000019555 -0.000060486 13 1 0.000030497 0.000045662 0.000028144 14 1 0.000019071 0.000084555 -0.000000198 15 1 -0.000046135 0.000113302 0.000092501 16 7 0.000393010 0.000626739 -0.001371990 17 8 -0.000311697 0.000675219 -0.000107426 18 1 0.000253464 -0.000280296 -0.000104963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371990 RMS 0.000333229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946795 RMS 0.000150358 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 1 2 3 4 5 6 7 DE= -2.48D-05 DEPred=-1.43D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.2661D+00 5.8036D-02 Trust test= 1.74D+00 RLast= 1.93D-02 DXMaxT set to 7.53D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00246 0.00259 0.00321 0.00566 Eigenvalues --- 0.04342 0.04829 0.04951 0.05752 0.05811 Eigenvalues --- 0.05814 0.05847 0.05867 0.05882 0.06267 Eigenvalues --- 0.06608 0.09339 0.13666 0.14527 0.14578 Eigenvalues --- 0.15474 0.15922 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16086 0.16148 0.17035 Eigenvalues --- 0.19431 0.27750 0.31343 0.31538 0.31586 Eigenvalues --- 0.34585 0.34788 0.34792 0.34793 0.34794 Eigenvalues --- 0.34794 0.34794 0.34822 0.34871 0.34901 Eigenvalues --- 0.35135 0.38068 0.57574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.46332682D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31276 -0.04474 -0.78915 0.41373 0.10741 Iteration 1 RMS(Cart)= 0.00256414 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00001 -0.00006 0.00008 0.00002 2.06080 R2 2.05762 -0.00007 -0.00040 0.00018 -0.00022 2.05740 R3 2.06010 -0.00003 0.00010 -0.00023 -0.00014 2.05996 R4 2.85087 0.00016 0.00012 0.00066 0.00077 2.85164 R5 2.06521 0.00000 -0.00031 0.00019 -0.00012 2.06509 R6 2.06743 0.00002 -0.00039 0.00042 0.00002 2.06745 R7 2.94090 -0.00095 -0.00460 -0.00136 -0.00596 2.93494 R8 2.59535 0.00002 0.00231 -0.00138 0.00092 2.59628 R9 2.06039 -0.00004 -0.00019 -0.00001 -0.00020 2.06019 R10 2.06134 0.00000 0.00003 -0.00006 -0.00003 2.06131 R11 2.06119 -0.00001 0.00002 -0.00007 -0.00005 2.06114 R12 2.83973 0.00030 0.00148 0.00051 0.00199 2.84172 R13 2.06207 0.00003 0.00009 -0.00003 0.00006 2.06213 R14 2.06011 -0.00005 -0.00008 -0.00012 -0.00019 2.05991 R15 2.05809 -0.00011 -0.00037 0.00014 -0.00023 2.05786 R16 2.84167 0.00016 0.00041 0.00061 0.00103 2.84269 R17 1.82608 0.00038 0.00142 -0.00037 0.00105 1.82713 A1 1.92072 0.00004 0.00013 -0.00022 -0.00009 1.92063 A2 1.92002 0.00003 0.00008 0.00009 0.00018 1.92020 A3 1.89907 -0.00002 -0.00016 -0.00004 -0.00021 1.89886 A4 1.93151 0.00009 0.00043 0.00060 0.00103 1.93254 A5 1.89390 -0.00009 -0.00004 -0.00059 -0.00063 1.89327 A6 1.89798 -0.00006 -0.00047 0.00015 -0.00032 1.89766 A7 1.92673 0.00004 0.00151 -0.00143 0.00006 1.92679 A8 1.83186 -0.00010 0.00117 -0.00088 0.00030 1.83216 A9 1.92213 -0.00033 -0.00334 -0.00085 -0.00420 1.91792 A10 1.84792 -0.00009 0.00069 0.00067 0.00136 1.84928 A11 2.00097 -0.00008 -0.00159 0.00162 0.00002 2.00098 A12 1.92543 0.00058 0.00205 0.00072 0.00277 1.92820 A13 1.91502 0.00005 0.00015 0.00045 0.00061 1.91563 A14 1.91381 0.00006 0.00017 0.00041 0.00057 1.91438 A15 1.90073 -0.00004 -0.00006 -0.00041 -0.00046 1.90027 A16 1.92096 0.00006 -0.00012 0.00048 0.00036 1.92132 A17 1.90774 -0.00005 -0.00009 -0.00041 -0.00049 1.90724 A18 1.90540 -0.00008 -0.00005 -0.00055 -0.00060 1.90479 A19 1.91461 0.00004 0.00018 -0.00009 0.00009 1.91470 A20 1.92928 0.00009 0.00082 0.00005 0.00087 1.93015 A21 1.90386 -0.00003 -0.00043 0.00029 -0.00014 1.90372 A22 1.91736 0.00008 0.00041 -0.00009 0.00032 1.91768 A23 1.90118 -0.00007 -0.00076 0.00011 -0.00065 1.90053 A24 1.89719 -0.00011 -0.00026 -0.00027 -0.00052 1.89667 A25 1.89644 0.00003 0.00156 -0.00014 0.00141 1.89786 A26 1.92322 0.00001 -0.00081 -0.00005 -0.00085 1.92237 A27 1.91374 -0.00006 -0.00049 -0.00024 -0.00072 1.91302 A28 1.89245 -0.00006 -0.00083 0.00040 -0.00043 1.89202 A29 1.91396 0.00013 0.00201 -0.00011 0.00189 1.91585 A30 1.92368 -0.00006 -0.00140 0.00014 -0.00125 1.92243 A31 1.94509 -0.00002 -0.00226 0.00169 -0.00057 1.94452 D1 -1.10767 0.00007 0.00371 -0.00095 0.00276 -1.10491 D2 0.96346 0.00003 0.00316 -0.00057 0.00259 0.96605 D3 3.08383 -0.00007 0.00061 -0.00058 0.00003 3.08386 D4 0.98209 0.00006 0.00375 -0.00158 0.00217 0.98425 D5 3.05321 0.00001 0.00321 -0.00121 0.00200 3.05521 D6 -1.10960 -0.00009 0.00066 -0.00122 -0.00057 -1.11017 D7 3.08422 0.00008 0.00397 -0.00112 0.00286 3.08708 D8 -1.12784 0.00004 0.00343 -0.00074 0.00269 -1.12515 D9 0.99253 -0.00007 0.00088 -0.00075 0.00012 0.99266 D10 1.04007 -0.00003 -0.00051 -0.00062 -0.00113 1.03894 D11 -1.05033 -0.00003 0.00004 -0.00072 -0.00068 -1.05101 D12 3.13162 0.00000 0.00105 -0.00107 -0.00002 3.13160 D13 3.07873 -0.00008 0.00202 -0.00234 -0.00032 3.07841 D14 0.98833 -0.00008 0.00257 -0.00243 0.00014 0.98847 D15 -1.11290 -0.00005 0.00358 -0.00279 0.00079 -1.11211 D16 -1.02999 0.00011 0.00174 0.00051 0.00225 -1.02773 D17 -3.12039 0.00012 0.00229 0.00042 0.00271 -3.11768 D18 1.06156 0.00014 0.00330 0.00007 0.00337 1.06493 D19 2.43544 -0.00004 0.00418 0.00736 0.01155 2.44700 D20 0.25019 0.00024 0.00618 0.00873 0.01489 0.26508 D21 -1.83371 -0.00002 0.00486 0.00622 0.01107 -1.82264 D22 1.03054 -0.00004 -0.00199 0.00161 -0.00037 1.03017 D23 3.10411 -0.00003 -0.00106 0.00165 0.00059 3.10470 D24 -1.08390 0.00006 0.00004 0.00185 0.00189 -1.08202 D25 3.12253 -0.00003 -0.00188 0.00168 -0.00021 3.12232 D26 -1.08709 -0.00002 -0.00096 0.00172 0.00075 -1.08633 D27 1.00809 0.00007 0.00014 0.00191 0.00205 1.01014 D28 -1.05859 -0.00004 -0.00212 0.00168 -0.00044 -1.05903 D29 1.01497 -0.00003 -0.00120 0.00173 0.00052 1.01550 D30 3.11015 0.00006 -0.00010 0.00192 0.00182 3.11197 D31 3.13715 0.00005 0.00029 -0.00374 -0.00344 3.13370 D32 1.05620 -0.00004 -0.00254 -0.00335 -0.00589 1.05031 D33 -1.02594 -0.00001 -0.00190 -0.00387 -0.00577 -1.03171 D34 -1.05658 0.00003 -0.00019 -0.00361 -0.00380 -1.06039 D35 -3.13753 -0.00005 -0.00302 -0.00323 -0.00625 3.13940 D36 1.06351 -0.00003 -0.00239 -0.00374 -0.00613 1.05738 D37 1.03227 0.00002 -0.00029 -0.00382 -0.00410 1.02816 D38 -1.04868 -0.00007 -0.00312 -0.00343 -0.00655 -1.05523 D39 -3.13082 -0.00004 -0.00249 -0.00394 -0.00643 -3.13725 Item Value Threshold Converged? Maximum Force 0.000947 0.000015 NO RMS Force 0.000150 0.000010 NO Maximum Displacement 0.010592 0.000060 NO RMS Displacement 0.002566 0.000040 NO Predicted change in Energy=-9.829728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900116 -0.123475 -0.007281 2 1 0 -3.250182 0.907366 0.056531 3 1 0 -3.240593 -0.576312 -0.936985 4 1 0 -3.255950 -0.692281 0.851863 5 6 0 -0.883714 0.616351 -1.265030 6 6 0 -0.878977 0.600221 1.214478 7 6 0 -0.888583 -1.543799 -0.004380 8 1 0 -1.298796 1.624222 -1.186881 9 1 0 0.206637 0.645377 -1.179986 10 1 0 -1.261867 0.107359 2.108362 11 1 0 0.211477 0.572965 1.216826 12 1 0 -1.227753 1.633283 1.186562 13 1 0 0.202617 -1.535398 -0.006229 14 1 0 -1.250706 -2.050213 0.890404 15 1 0 -1.269197 -2.044996 -0.893087 16 7 0 -1.391118 -0.125945 0.001329 17 8 0 -1.353677 0.004156 -2.401661 18 1 0 -0.661514 -0.512421 -2.836289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.088731 1.785627 0.000000 4 H 1.090086 1.786465 1.792670 0.000000 5 C 2.489006 2.726056 2.661754 3.438205 0.000000 6 C 2.470108 2.656650 3.404446 2.729844 2.479564 7 C 2.462437 3.404272 2.708826 2.657567 2.501102 8 H 2.647664 2.422367 2.945398 3.654192 1.092796 9 H 3.408560 3.680653 3.665374 4.231696 1.094048 10 H 2.685719 2.967055 3.695524 2.488891 3.432469 11 H 3.415477 3.666223 4.228065 3.709056 2.713105 12 H 2.703379 2.427786 3.666509 3.103845 2.676343 13 H 3.408882 4.229994 3.693487 3.661810 2.719324 14 H 2.690485 3.666131 3.077562 2.422079 3.448354 15 H 2.671477 3.680015 2.458732 2.970164 2.714720 16 N 1.509024 2.127650 2.122221 2.126439 1.553102 17 O 2.853212 3.233454 2.458184 3.832634 1.373891 18 H 3.628485 4.133449 3.203605 4.512861 1.947397 6 7 8 9 10 6 C 0.000000 7 C 2.466278 0.000000 8 H 2.644117 3.406310 0.000000 9 H 2.629459 2.715520 1.795693 0.000000 10 H 1.090205 2.707276 3.627791 3.641319 0.000000 11 H 1.090798 2.679957 3.027190 2.397911 1.783920 12 H 1.090707 3.409873 2.374524 2.938364 1.783066 13 H 2.687162 1.091234 3.692070 2.476591 3.052025 14 H 2.695924 1.090058 4.221244 3.698185 2.477632 15 H 3.404596 1.088975 3.681080 3.081964 3.693424 16 N 1.503774 1.504289 2.117416 2.131494 2.123847 17 O 3.695550 2.891269 2.025664 2.082842 4.512137 18 H 4.206421 3.022419 2.773431 2.199436 5.019375 11 12 13 14 15 11 H 0.000000 12 H 1.787896 0.000000 13 H 2.437445 3.675493 0.000000 14 H 3.020860 3.695454 1.783573 0.000000 15 H 3.673942 4.225682 1.792329 1.783595 0.000000 16 N 2.129371 2.127522 2.127582 2.124377 2.120754 17 O 3.983302 3.942747 3.245053 3.881846 2.545968 18 H 4.285781 4.594345 3.130886 4.074334 2.548352 16 17 18 16 N 0.000000 17 O 2.406800 0.000000 18 H 2.955294 0.966873 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5530688 2.6806516 2.6741018 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9079228117 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 off. 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= 0.000227 0.000720 -0.000107 Rot= 1.000000 -0.000376 0.000100 0.000004 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706626 A.U. after 9 cycles NFock= 9 Conv=0.85D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116654 -0.000038936 0.000022700 2 1 0.000017480 0.000010654 -0.000002399 3 1 0.000011619 0.000006957 -0.000004001 4 1 0.000025367 0.000005129 -0.000005355 5 6 -0.000259695 -0.000296160 0.000040062 6 6 0.000001614 0.000006518 0.000060019 7 6 -0.000013592 -0.000069503 0.000030397 8 1 0.000060787 0.000077218 0.000016182 9 1 0.000027587 0.000094965 -0.000001619 10 1 -0.000008931 -0.000004232 -0.000018739 11 1 -0.000002780 -0.000015901 -0.000009415 12 1 -0.000003191 -0.000011826 -0.000021523 13 1 0.000001781 0.000018406 -0.000001302 14 1 -0.000004165 0.000006469 0.000000132 15 1 0.000013120 0.000016659 -0.000000706 16 7 0.000170269 0.000137761 -0.000121541 17 8 0.000212286 0.000047017 -0.000050260 18 1 -0.000132902 0.000008804 0.000067369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296160 RMS 0.000079360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130694 RMS 0.000030317 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 1 2 3 4 5 6 7 8 DE= -9.62D-06 DEPred=-9.83D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.2661D+00 9.0598D-02 Trust test= 9.78D-01 RLast= 3.02D-02 DXMaxT set to 7.53D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00247 0.00268 0.00316 0.00561 Eigenvalues --- 0.04344 0.04851 0.04944 0.05765 0.05807 Eigenvalues --- 0.05819 0.05829 0.05877 0.05889 0.06285 Eigenvalues --- 0.06734 0.08846 0.13663 0.14299 0.14524 Eigenvalues --- 0.15023 0.15884 0.15990 0.16000 0.16000 Eigenvalues --- 0.16007 0.16041 0.16132 0.16152 0.17395 Eigenvalues --- 0.19051 0.26824 0.30685 0.31448 0.31675 Eigenvalues --- 0.34222 0.34788 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34796 0.34815 0.34874 0.34913 Eigenvalues --- 0.35110 0.37037 0.58728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.48369854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08252 -0.02800 0.00792 -0.09218 0.02974 Iteration 1 RMS(Cart)= 0.00186376 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 -0.00001 0.00002 0.00002 2.06081 R2 2.05740 0.00000 -0.00001 -0.00001 -0.00002 2.05739 R3 2.05996 -0.00001 0.00002 -0.00007 -0.00004 2.05992 R4 2.85164 0.00006 -0.00014 0.00029 0.00015 2.85179 R5 2.06509 0.00005 -0.00018 0.00022 0.00003 2.06512 R6 2.06745 0.00003 -0.00006 0.00016 0.00010 2.06755 R7 2.93494 -0.00012 -0.00005 -0.00025 -0.00030 2.93464 R8 2.59628 -0.00007 0.00029 -0.00082 -0.00053 2.59575 R9 2.06019 -0.00001 -0.00001 -0.00004 -0.00004 2.06014 R10 2.06131 0.00000 0.00000 -0.00001 0.00000 2.06131 R11 2.06114 -0.00001 0.00001 -0.00003 -0.00003 2.06111 R12 2.84172 -0.00001 0.00010 0.00000 0.00011 2.84183 R13 2.06213 0.00000 0.00002 0.00000 0.00002 2.06215 R14 2.05991 0.00000 0.00001 -0.00002 -0.00001 2.05990 R15 2.05786 -0.00001 0.00000 -0.00001 -0.00001 2.05785 R16 2.84269 0.00003 -0.00009 0.00013 0.00004 2.84273 R17 1.82713 -0.00013 0.00014 -0.00021 -0.00007 1.82705 A1 1.92063 0.00001 -0.00002 0.00002 0.00000 1.92063 A2 1.92020 0.00002 -0.00004 0.00014 0.00010 1.92030 A3 1.89886 -0.00002 0.00004 -0.00020 -0.00016 1.89871 A4 1.93254 0.00002 -0.00003 0.00029 0.00025 1.93279 A5 1.89327 -0.00001 -0.00001 -0.00009 -0.00010 1.89317 A6 1.89766 -0.00002 0.00007 -0.00018 -0.00011 1.89755 A7 1.92679 -0.00006 0.00038 -0.00108 -0.00070 1.92609 A8 1.83216 0.00002 0.00007 0.00003 0.00010 1.83226 A9 1.91792 -0.00001 -0.00121 0.00041 -0.00079 1.91713 A10 1.84928 0.00000 0.00012 -0.00024 -0.00012 1.84917 A11 2.00098 -0.00001 -0.00018 0.00043 0.00025 2.00123 A12 1.92820 0.00007 0.00091 0.00039 0.00130 1.92950 A13 1.91563 0.00002 0.00003 0.00011 0.00014 1.91577 A14 1.91438 0.00002 0.00002 0.00013 0.00015 1.91454 A15 1.90027 -0.00002 0.00004 -0.00019 -0.00015 1.90011 A16 1.92132 0.00002 -0.00004 0.00018 0.00014 1.92146 A17 1.90724 -0.00002 0.00000 -0.00010 -0.00010 1.90714 A18 1.90479 -0.00002 -0.00004 -0.00015 -0.00018 1.90461 A19 1.91470 0.00001 -0.00004 0.00006 0.00002 1.91472 A20 1.93015 0.00001 0.00010 0.00000 0.00010 1.93024 A21 1.90372 -0.00003 0.00005 -0.00018 -0.00013 1.90359 A22 1.91768 0.00001 -0.00022 0.00015 -0.00007 1.91761 A23 1.90053 0.00000 0.00000 0.00005 0.00004 1.90057 A24 1.89667 -0.00001 0.00011 -0.00007 0.00004 1.89671 A25 1.89786 0.00000 0.00011 -0.00002 0.00009 1.89795 A26 1.92237 0.00000 -0.00001 -0.00004 -0.00005 1.92232 A27 1.91302 0.00000 0.00001 -0.00013 -0.00012 1.91291 A28 1.89202 0.00002 -0.00013 0.00018 0.00004 1.89207 A29 1.91585 0.00001 0.00020 0.00006 0.00026 1.91611 A30 1.92243 -0.00001 -0.00018 -0.00005 -0.00022 1.92221 A31 1.94452 0.00007 -0.00033 0.00074 0.00041 1.94493 D1 -1.10491 0.00000 -0.00004 -0.00093 -0.00098 -1.10589 D2 0.96605 0.00001 -0.00015 -0.00076 -0.00090 0.96515 D3 3.08386 -0.00001 -0.00036 -0.00092 -0.00128 3.08257 D4 0.98425 -0.00001 -0.00006 -0.00107 -0.00113 0.98313 D5 3.05521 0.00001 -0.00016 -0.00089 -0.00105 3.05416 D6 -1.11017 -0.00001 -0.00038 -0.00106 -0.00143 -1.11160 D7 3.08708 0.00000 -0.00006 -0.00088 -0.00095 3.08613 D8 -1.12515 0.00001 -0.00016 -0.00070 -0.00087 -1.12602 D9 0.99266 -0.00001 -0.00038 -0.00087 -0.00125 0.99141 D10 1.03894 0.00003 -0.00094 0.00066 -0.00028 1.03866 D11 -1.05101 0.00003 -0.00092 0.00062 -0.00030 -1.05131 D12 3.13160 0.00004 -0.00074 0.00053 -0.00021 3.13139 D13 3.07841 -0.00003 -0.00043 -0.00065 -0.00108 3.07734 D14 0.98847 -0.00003 -0.00040 -0.00069 -0.00110 0.98737 D15 -1.11211 -0.00002 -0.00023 -0.00078 -0.00101 -1.11311 D16 -1.02773 -0.00001 -0.00002 -0.00004 -0.00006 -1.02779 D17 -3.11768 -0.00001 0.00000 -0.00008 -0.00008 -3.11776 D18 1.06493 0.00000 0.00018 -0.00017 0.00001 1.06494 D19 2.44700 -0.00002 0.00785 0.00386 0.01171 2.45871 D20 0.26508 0.00008 0.00848 0.00463 0.01310 0.27819 D21 -1.82264 0.00005 0.00777 0.00435 0.01212 -1.81052 D22 1.03017 -0.00001 -0.00037 -0.00155 -0.00192 1.02824 D23 3.10470 -0.00001 -0.00032 -0.00150 -0.00182 3.10288 D24 -1.08202 0.00000 -0.00026 -0.00134 -0.00160 -1.08362 D25 3.12232 -0.00001 -0.00031 -0.00159 -0.00190 3.12042 D26 -1.08633 -0.00001 -0.00026 -0.00153 -0.00180 -1.08813 D27 1.01014 0.00000 -0.00020 -0.00138 -0.00158 1.00856 D28 -1.05903 -0.00001 -0.00039 -0.00152 -0.00191 -1.06094 D29 1.01550 -0.00001 -0.00034 -0.00146 -0.00180 1.01370 D30 3.11197 0.00000 -0.00028 -0.00130 -0.00158 3.11039 D31 3.13370 0.00001 -0.00112 0.00173 0.00061 3.13432 D32 1.05031 0.00000 -0.00138 0.00180 0.00042 1.05072 D33 -1.03171 -0.00001 -0.00124 0.00157 0.00034 -1.03137 D34 -1.06039 0.00001 -0.00114 0.00173 0.00059 -1.05980 D35 3.13940 0.00001 -0.00140 0.00180 0.00040 3.13980 D36 1.05738 -0.00001 -0.00126 0.00157 0.00031 1.05770 D37 1.02816 0.00001 -0.00134 0.00189 0.00055 1.02871 D38 -1.05523 0.00001 -0.00161 0.00196 0.00035 -1.05488 D39 -3.13725 0.00000 -0.00146 0.00173 0.00027 -3.13698 Item Value Threshold Converged? Maximum Force 0.000131 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.010824 0.000060 NO RMS Displacement 0.001864 0.000040 NO Predicted change in Energy=-9.557329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900077 -0.123588 -0.007392 2 1 0 -3.250231 0.907141 0.057862 3 1 0 -3.240516 -0.575151 -0.937718 4 1 0 -3.255478 -0.693605 0.851100 5 6 0 -0.883953 0.617079 -1.265112 6 6 0 -0.878845 0.600129 1.214344 7 6 0 -0.888271 -1.543494 -0.004950 8 1 0 -1.299431 1.624792 -1.186803 9 1 0 0.206378 0.647225 -1.179527 10 1 0 -1.263126 0.107860 2.107929 11 1 0 0.211569 0.571442 1.217436 12 1 0 -1.226382 1.633576 1.185763 13 1 0 0.202939 -1.534810 -0.006382 14 1 0 -1.250628 -2.050206 0.889565 15 1 0 -1.268514 -2.044570 -0.893875 16 7 0 -1.390997 -0.125687 0.000920 17 8 0 -1.352920 0.006476 -2.402671 18 1 0 -0.663528 -0.518149 -2.831943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 H 1.088722 1.785626 0.000000 4 H 1.090063 1.786516 1.792798 0.000000 5 C 2.489016 2.726476 2.661200 3.438077 0.000000 6 C 2.470179 2.656159 3.404430 2.730216 2.479519 7 C 2.462417 3.404175 2.709391 2.656840 2.501220 8 H 2.647624 2.422775 2.944419 3.654331 1.092813 9 H 3.408536 3.680603 3.665209 4.231515 1.094100 10 H 2.684727 2.964830 3.694935 2.488258 3.432271 11 H 3.415496 3.666248 4.228032 3.708768 2.713908 12 H 2.704163 2.428134 3.666658 3.105640 2.675315 13 H 3.408849 4.229850 3.694011 3.661085 2.719625 14 H 2.690179 3.665520 3.078052 2.421006 3.448404 15 H 2.671707 3.680435 2.459656 2.969524 2.714789 16 N 1.509104 2.127611 2.122212 2.126411 1.552943 17 O 2.854465 3.234997 2.459145 3.833649 1.373611 18 H 3.624351 4.132004 3.198782 4.507083 1.947380 6 7 8 9 10 6 C 0.000000 7 C 2.466148 0.000000 8 H 2.644302 3.406444 0.000000 9 H 2.628792 2.716089 1.795314 0.000000 10 H 1.090181 2.707720 3.627349 3.641117 0.000000 11 H 1.090796 2.678961 3.028702 2.398167 1.783988 12 H 1.090693 3.409676 2.373706 2.936032 1.783130 13 H 2.686707 1.091245 3.692370 2.477410 3.052544 14 H 2.695919 1.090053 4.221290 3.698667 2.478268 15 H 3.404536 1.088967 3.681166 3.082639 3.693753 16 N 1.503830 1.504309 2.117368 2.131304 2.123766 17 O 3.695940 2.892641 2.024881 2.082799 4.512633 18 H 4.203493 3.015582 2.775438 2.201207 5.015351 11 12 13 14 15 11 H 0.000000 12 H 1.787970 0.000000 13 H 2.436001 3.674621 0.000000 14 H 3.019695 3.695750 1.783594 0.000000 15 H 3.673119 4.225568 1.792393 1.783539 0.000000 16 N 2.129347 2.127429 2.127513 2.124421 2.120796 17 O 3.983966 3.942121 3.246300 3.883197 2.547622 18 H 4.283746 4.592242 3.125406 4.067125 2.540094 16 17 18 16 N 0.000000 17 O 2.407523 0.000000 18 H 2.950992 0.966834 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528462 2.6803039 2.6736182 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9053501964 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 off. 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= 0.000213 0.000735 -0.000307 Rot= 1.000000 -0.000165 0.000028 -0.000033 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707389 A.U. after 9 cycles NFock= 9 Conv=0.67D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052175 0.000002574 0.000015262 2 1 0.000004675 0.000000413 -0.000003722 3 1 -0.000000856 -0.000003546 -0.000003260 4 1 0.000000592 0.000001426 -0.000007208 5 6 -0.000081184 -0.000084910 0.000024819 6 6 -0.000010632 -0.000013958 0.000001919 7 6 0.000014894 -0.000007420 0.000014494 8 1 0.000037406 0.000028220 -0.000006446 9 1 0.000030135 0.000035358 -0.000012769 10 1 0.000001121 0.000000761 0.000003978 11 1 -0.000006101 0.000002028 -0.000000750 12 1 -0.000001701 -0.000001194 0.000001650 13 1 -0.000002202 -0.000000128 -0.000009606 14 1 -0.000000559 -0.000000034 -0.000004072 15 1 -0.000004783 -0.000009890 0.000000728 16 7 0.000051806 0.000046945 0.000004270 17 8 0.000064977 -0.000045862 -0.000030450 18 1 -0.000045411 0.000049218 0.000011162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084910 RMS 0.000027189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064620 RMS 0.000013124 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 2 3 4 5 6 7 8 9 DE= -7.63D-07 DEPred=-9.56D-07 R= 7.98D-01 Trust test= 7.98D-01 RLast= 2.25D-02 DXMaxT set to 7.53D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00249 0.00268 0.00404 0.00566 Eigenvalues --- 0.04222 0.04845 0.04942 0.05755 0.05782 Eigenvalues --- 0.05820 0.05827 0.05880 0.05889 0.06188 Eigenvalues --- 0.06601 0.08542 0.13689 0.14376 0.14528 Eigenvalues --- 0.14925 0.15869 0.15986 0.16000 0.16000 Eigenvalues --- 0.16003 0.16045 0.16130 0.16162 0.17133 Eigenvalues --- 0.18945 0.26696 0.30515 0.31445 0.31673 Eigenvalues --- 0.34185 0.34788 0.34793 0.34793 0.34794 Eigenvalues --- 0.34794 0.34804 0.34817 0.34879 0.34908 Eigenvalues --- 0.35166 0.37344 0.59140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.63041747D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88054 0.17173 -0.09748 0.03082 0.01439 Iteration 1 RMS(Cart)= 0.00053695 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 -0.00001 0.00000 2.06081 R2 2.05739 0.00000 -0.00001 0.00000 0.00000 2.05738 R3 2.05992 -0.00001 -0.00001 -0.00001 -0.00002 2.05990 R4 2.85179 0.00005 0.00006 0.00013 0.00019 2.85198 R5 2.06512 0.00001 0.00004 0.00003 0.00007 2.06519 R6 2.06755 0.00003 0.00001 0.00006 0.00008 2.06763 R7 2.93464 0.00000 -0.00014 -0.00019 -0.00033 2.93431 R8 2.59575 0.00001 -0.00001 0.00012 0.00010 2.59585 R9 2.06014 0.00000 0.00000 -0.00001 -0.00001 2.06014 R10 2.06131 -0.00001 0.00000 -0.00001 -0.00001 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84183 -0.00001 0.00003 0.00001 0.00004 2.84186 R13 2.06215 0.00000 0.00000 -0.00001 -0.00001 2.06215 R14 2.05990 0.00000 -0.00001 0.00000 -0.00001 2.05989 R15 2.05785 0.00001 -0.00001 0.00002 0.00000 2.05785 R16 2.84273 0.00002 0.00005 0.00007 0.00012 2.84285 R17 1.82705 -0.00006 0.00000 -0.00010 -0.00009 1.82696 A1 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A2 1.92030 0.00000 0.00001 0.00005 0.00006 1.92036 A3 1.89871 -0.00001 0.00000 -0.00006 -0.00006 1.89864 A4 1.93279 0.00000 0.00003 -0.00001 0.00002 1.93281 A5 1.89317 0.00000 -0.00003 0.00003 0.00000 1.89317 A6 1.89755 0.00000 -0.00002 -0.00001 -0.00003 1.89752 A7 1.92609 -0.00003 -0.00009 -0.00034 -0.00043 1.92567 A8 1.83226 0.00001 -0.00009 0.00030 0.00020 1.83247 A9 1.91713 -0.00001 0.00016 0.00009 0.00025 1.91737 A10 1.84917 0.00002 0.00005 0.00017 0.00022 1.84939 A11 2.00123 -0.00002 0.00007 -0.00019 -0.00012 2.00112 A12 1.92950 0.00003 -0.00013 0.00002 -0.00011 1.92939 A13 1.91577 0.00000 0.00001 -0.00001 0.00000 1.91577 A14 1.91454 0.00000 0.00001 -0.00001 0.00000 1.91454 A15 1.90011 0.00001 0.00000 -0.00001 -0.00001 1.90010 A16 1.92146 0.00000 0.00002 -0.00002 0.00000 1.92146 A17 1.90714 0.00000 -0.00002 0.00001 -0.00001 1.90713 A18 1.90461 0.00000 -0.00002 0.00003 0.00001 1.90463 A19 1.91472 0.00000 0.00001 0.00006 0.00007 1.91479 A20 1.93024 0.00000 0.00002 -0.00005 -0.00004 1.93021 A21 1.90359 0.00000 0.00000 -0.00004 -0.00004 1.90355 A22 1.91761 -0.00001 0.00008 -0.00003 0.00005 1.91765 A23 1.90057 0.00000 -0.00003 0.00000 -0.00003 1.90054 A24 1.89671 0.00001 -0.00007 0.00006 -0.00001 1.89670 A25 1.89795 0.00000 0.00003 0.00000 0.00003 1.89797 A26 1.92232 -0.00001 -0.00005 -0.00003 -0.00008 1.92224 A27 1.91291 0.00001 -0.00002 0.00000 -0.00002 1.91288 A28 1.89207 0.00001 0.00002 0.00009 0.00011 1.89217 A29 1.91611 -0.00001 0.00003 -0.00003 0.00000 1.91611 A30 1.92221 0.00000 -0.00001 -0.00002 -0.00002 1.92219 A31 1.94493 0.00002 0.00007 -0.00005 0.00002 1.94495 D1 -1.10589 0.00000 0.00037 -0.00017 0.00021 -1.10568 D2 0.96515 0.00001 0.00039 -0.00008 0.00030 0.96545 D3 3.08257 0.00000 0.00033 -0.00013 0.00021 3.08278 D4 0.98313 0.00000 0.00037 -0.00018 0.00018 0.98331 D5 3.05416 0.00000 0.00038 -0.00010 0.00028 3.05444 D6 -1.11160 0.00000 0.00033 -0.00014 0.00018 -1.11142 D7 3.08613 0.00000 0.00038 -0.00019 0.00019 3.08632 D8 -1.12602 0.00000 0.00039 -0.00010 0.00029 -1.12573 D9 0.99141 0.00000 0.00034 -0.00015 0.00019 0.99160 D10 1.03866 0.00001 0.00038 0.00008 0.00046 1.03912 D11 -1.05131 0.00001 0.00041 0.00007 0.00048 -1.05083 D12 3.13139 0.00001 0.00039 0.00005 0.00045 3.13184 D13 3.07734 -0.00001 0.00027 -0.00010 0.00017 3.07751 D14 0.98737 -0.00001 0.00030 -0.00011 0.00019 0.98756 D15 -1.11311 -0.00001 0.00028 -0.00012 0.00016 -1.11296 D16 -1.02779 0.00000 0.00031 -0.00020 0.00011 -1.02768 D17 -3.11776 0.00000 0.00035 -0.00022 0.00013 -3.11763 D18 1.06494 0.00000 0.00032 -0.00023 0.00010 1.06504 D19 2.45871 -0.00004 -0.00281 -0.00054 -0.00334 2.45536 D20 0.27819 0.00002 -0.00287 -0.00001 -0.00289 0.27530 D21 -1.81052 -0.00002 -0.00290 -0.00011 -0.00301 -1.81354 D22 1.02824 0.00000 0.00024 0.00016 0.00040 1.02865 D23 3.10288 0.00000 0.00026 0.00019 0.00045 3.10333 D24 -1.08362 0.00000 0.00030 0.00019 0.00050 -1.08312 D25 3.12042 0.00000 0.00024 0.00015 0.00039 3.12081 D26 -1.08813 0.00000 0.00026 0.00018 0.00044 -1.08769 D27 1.00856 0.00000 0.00030 0.00019 0.00049 1.00905 D28 -1.06094 0.00000 0.00025 0.00015 0.00040 -1.06054 D29 1.01370 0.00000 0.00026 0.00018 0.00045 1.01415 D30 3.11039 0.00000 0.00031 0.00019 0.00050 3.11088 D31 3.13432 0.00000 -0.00018 -0.00037 -0.00055 3.13377 D32 1.05072 0.00000 -0.00022 -0.00035 -0.00057 1.05016 D33 -1.03137 -0.00001 -0.00026 -0.00042 -0.00068 -1.03206 D34 -1.05980 0.00000 -0.00018 -0.00032 -0.00051 -1.06030 D35 3.13980 0.00000 -0.00023 -0.00030 -0.00052 3.13927 D36 1.05770 -0.00001 -0.00027 -0.00037 -0.00064 1.05706 D37 1.02871 0.00000 -0.00015 -0.00032 -0.00048 1.02824 D38 -1.05488 0.00000 -0.00020 -0.00030 -0.00049 -1.05537 D39 -3.13698 -0.00001 -0.00024 -0.00037 -0.00061 -3.13758 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.002924 0.000060 NO RMS Displacement 0.000537 0.000040 NO Predicted change in Energy=-8.731485D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900167 -0.123586 -0.007395 2 1 0 -3.250228 0.907195 0.057510 3 1 0 -3.240607 -0.575425 -0.937586 4 1 0 -3.255566 -0.693318 0.851273 5 6 0 -0.883921 0.616773 -1.265024 6 6 0 -0.878943 0.600142 1.214403 7 6 0 -0.888315 -1.543621 -0.004742 8 1 0 -1.298880 1.624749 -1.186805 9 1 0 0.206473 0.646848 -1.179696 10 1 0 -1.262968 0.107639 2.107966 11 1 0 0.211473 0.571809 1.217371 12 1 0 -1.226823 1.633475 1.185980 13 1 0 0.202890 -1.534951 -0.006726 14 1 0 -1.250295 -2.050021 0.890093 15 1 0 -1.268974 -2.044922 -0.893364 16 7 0 -1.390988 -0.125727 0.000941 17 8 0 -1.353073 0.006003 -2.402484 18 1 0 -0.663098 -0.516601 -2.833170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 H 1.088721 1.785629 0.000000 4 H 1.090052 1.786541 1.792802 0.000000 5 C 2.488977 2.726325 2.661300 3.437986 0.000000 6 C 2.470206 2.656252 3.404477 2.730062 2.479487 7 C 2.462531 3.404264 2.709406 2.657002 2.501126 8 H 2.647981 2.423007 2.945027 3.654561 1.092852 9 H 3.408676 3.680658 3.665369 4.231618 1.094141 10 H 2.684891 2.965276 3.694999 2.488223 3.432193 11 H 3.415543 3.666216 4.228101 3.708765 2.713705 12 H 2.703977 2.427982 3.666620 3.105124 2.675572 13 H 3.408946 4.229920 3.693894 3.661342 2.719262 14 H 2.690487 3.665795 3.078341 2.421418 3.448267 15 H 2.671566 3.680288 2.459413 2.969367 2.714961 16 N 1.509204 2.127652 2.122298 2.126470 1.552768 17 O 2.854250 3.234643 2.459018 3.833466 1.373666 18 H 3.625458 4.132369 3.200040 4.508575 1.947404 6 7 8 9 10 6 C 0.000000 7 C 2.466196 0.000000 8 H 2.644232 3.406524 0.000000 9 H 2.629071 2.716105 1.795113 0.000000 10 H 1.090179 2.707500 3.627454 3.641252 0.000000 11 H 1.090788 2.679205 3.028186 2.398246 1.783981 12 H 1.090691 3.409743 2.373895 2.936698 1.783126 13 H 2.687031 1.091240 3.692100 2.477118 3.052664 14 H 2.695634 1.090046 4.221350 3.698553 2.477675 15 H 3.404579 1.088968 3.681506 3.082945 3.693444 16 N 1.503850 1.504373 2.117402 2.131351 2.123770 17 O 3.695899 2.892490 2.025130 2.082805 4.512494 18 H 4.204349 3.017532 2.774909 2.200851 5.016408 11 12 13 14 15 11 H 0.000000 12 H 1.787964 0.000000 13 H 2.436580 3.674989 0.000000 14 H 3.019581 3.695436 1.783627 0.000000 15 H 3.673445 4.225642 1.792367 1.783561 0.000000 16 N 2.129352 2.127454 2.127538 2.124451 2.120843 17 O 3.983879 3.942294 3.245799 3.883151 2.547706 18 H 4.284437 4.592841 3.126621 4.069258 2.542774 16 17 18 16 N 0.000000 17 O 2.407331 0.000000 18 H 2.952083 0.966784 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528111 2.6802887 2.6736846 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9039192069 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 off. 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= -0.000072 -0.000186 0.000101 Rot= 1.000000 0.000037 0.000000 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707487 A.U. after 8 cycles NFock= 8 Conv=0.63D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014243 0.000007163 0.000003996 2 1 0.000002517 -0.000000083 -0.000000889 3 1 0.000002119 -0.000004102 -0.000002864 4 1 0.000000643 -0.000001335 -0.000002272 5 6 -0.000020240 -0.000022721 -0.000008836 6 6 -0.000009611 -0.000010965 -0.000009507 7 6 0.000003162 0.000007287 0.000001484 8 1 0.000007889 0.000004453 0.000005009 9 1 0.000005008 0.000011058 -0.000000185 10 1 -0.000001008 0.000000612 0.000002793 11 1 -0.000000163 -0.000000302 -0.000000130 12 1 -0.000000195 -0.000000234 -0.000001247 13 1 -0.000000613 -0.000000526 -0.000001805 14 1 -0.000001650 -0.000000306 -0.000000587 15 1 0.000000430 -0.000002352 -0.000002055 16 7 0.000020013 0.000014590 0.000015233 17 8 0.000026378 -0.000012414 -0.000008234 18 1 -0.000020434 0.000010174 0.000010095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026378 RMS 0.000008981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025157 RMS 0.000004186 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 2 3 4 5 6 7 8 9 10 DE= -9.89D-08 DEPred=-8.73D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.93D-03 DXMaxT set to 7.53D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00252 0.00274 0.00407 0.00564 Eigenvalues --- 0.04280 0.04812 0.04936 0.05557 0.05768 Eigenvalues --- 0.05820 0.05822 0.05852 0.05887 0.05919 Eigenvalues --- 0.06622 0.08502 0.13653 0.14326 0.14533 Eigenvalues --- 0.14893 0.15820 0.15939 0.15993 0.16000 Eigenvalues --- 0.16010 0.16054 0.16143 0.16172 0.16739 Eigenvalues --- 0.18954 0.27451 0.30228 0.31460 0.31605 Eigenvalues --- 0.34217 0.34777 0.34791 0.34793 0.34793 Eigenvalues --- 0.34797 0.34812 0.34819 0.34863 0.34904 Eigenvalues --- 0.35093 0.37507 0.56911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.22959409D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12949 -0.06318 -0.07531 0.00358 0.00542 Iteration 1 RMS(Cart)= 0.00008402 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R2 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.85198 0.00001 0.00002 0.00002 0.00004 2.85202 R5 2.06519 0.00000 0.00001 -0.00001 0.00001 2.06520 R6 2.06763 0.00001 0.00002 0.00000 0.00002 2.06765 R7 2.93431 0.00000 0.00004 -0.00005 -0.00001 2.93430 R8 2.59585 0.00000 -0.00004 0.00001 -0.00003 2.59582 R9 2.06014 0.00000 0.00000 0.00001 0.00001 2.06015 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84186 -0.00002 -0.00002 -0.00003 -0.00005 2.84181 R13 2.06215 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.05785 0.00000 0.00000 0.00001 0.00001 2.05786 R16 2.84285 0.00000 0.00000 -0.00001 -0.00001 2.84284 R17 1.82696 -0.00003 -0.00004 -0.00001 -0.00005 1.82691 A1 1.92064 0.00000 0.00000 0.00002 0.00003 1.92067 A2 1.92036 0.00000 0.00001 0.00002 0.00003 1.92039 A3 1.89864 0.00000 -0.00002 0.00000 -0.00001 1.89863 A4 1.93281 0.00000 0.00000 -0.00001 -0.00001 1.93281 A5 1.89317 0.00000 0.00000 -0.00004 -0.00004 1.89314 A6 1.89752 0.00000 0.00000 0.00000 0.00000 1.89752 A7 1.92567 -0.00001 -0.00012 -0.00001 -0.00012 1.92554 A8 1.83247 0.00000 0.00001 -0.00003 -0.00002 1.83245 A9 1.91737 0.00000 0.00003 0.00001 0.00004 1.91741 A10 1.84939 0.00001 0.00000 0.00003 0.00004 1.84942 A11 2.00112 0.00000 0.00001 0.00002 0.00003 2.00114 A12 1.92939 0.00000 0.00006 -0.00002 0.00003 1.92943 A13 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A14 1.91454 0.00000 0.00000 -0.00001 0.00000 1.91453 A15 1.90010 0.00000 0.00000 0.00003 0.00002 1.90012 A16 1.92146 0.00000 0.00001 -0.00001 0.00000 1.92146 A17 1.90713 0.00000 0.00000 0.00000 -0.00001 1.90713 A18 1.90463 0.00000 -0.00001 0.00000 -0.00001 1.90462 A19 1.91479 0.00000 0.00001 0.00001 0.00002 1.91481 A20 1.93021 0.00000 -0.00001 -0.00001 -0.00002 1.93019 A21 1.90355 0.00000 -0.00001 0.00002 0.00001 1.90356 A22 1.91765 0.00000 -0.00001 -0.00001 -0.00002 1.91764 A23 1.90054 0.00000 0.00001 -0.00001 0.00000 1.90054 A24 1.89670 0.00000 0.00001 0.00000 0.00001 1.89670 A25 1.89797 0.00000 -0.00001 -0.00002 -0.00003 1.89794 A26 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A27 1.91288 0.00000 0.00000 0.00000 0.00000 1.91289 A28 1.89217 0.00001 0.00003 0.00004 0.00007 1.89224 A29 1.91611 0.00000 -0.00001 -0.00003 -0.00004 1.91607 A30 1.92219 0.00000 0.00000 0.00001 0.00001 1.92220 A31 1.94495 0.00001 0.00005 0.00000 0.00005 1.94500 D1 -1.10568 0.00000 -0.00006 0.00005 -0.00001 -1.10569 D2 0.96545 0.00000 -0.00004 0.00009 0.00005 0.96550 D3 3.08278 0.00000 -0.00005 0.00010 0.00006 3.08284 D4 0.98331 0.00000 -0.00007 0.00005 -0.00001 0.98330 D5 3.05444 0.00000 -0.00005 0.00009 0.00005 3.05449 D6 -1.11142 0.00000 -0.00005 0.00011 0.00006 -1.11136 D7 3.08632 0.00000 -0.00006 0.00002 -0.00004 3.08628 D8 -1.12573 0.00000 -0.00004 0.00006 0.00002 -1.12571 D9 0.99160 0.00000 -0.00005 0.00007 0.00003 0.99162 D10 1.03912 0.00000 0.00006 -0.00004 0.00002 1.03913 D11 -1.05083 0.00000 0.00005 -0.00005 0.00000 -1.05082 D12 3.13184 0.00000 0.00005 -0.00007 -0.00002 3.13181 D13 3.07751 0.00000 -0.00007 -0.00005 -0.00012 3.07739 D14 0.98756 0.00000 -0.00007 -0.00006 -0.00013 0.98743 D15 -1.11296 0.00000 -0.00008 -0.00008 -0.00016 -1.11311 D16 -1.02768 0.00000 -0.00001 -0.00002 -0.00004 -1.02772 D17 -3.11763 0.00000 -0.00002 -0.00003 -0.00005 -3.11768 D18 1.06504 0.00000 -0.00002 -0.00005 -0.00008 1.06496 D19 2.45536 0.00000 0.00023 0.00003 0.00026 2.45562 D20 0.27530 0.00000 0.00035 0.00002 0.00037 0.27567 D21 -1.81354 0.00000 0.00030 -0.00002 0.00028 -1.81326 D22 1.02865 0.00000 -0.00007 -0.00005 -0.00012 1.02852 D23 3.10333 0.00000 -0.00007 -0.00005 -0.00013 3.10320 D24 -1.08312 0.00000 -0.00007 -0.00006 -0.00013 -1.08325 D25 3.12081 0.00000 -0.00007 -0.00004 -0.00011 3.12070 D26 -1.08769 0.00000 -0.00008 -0.00004 -0.00012 -1.08781 D27 1.00905 0.00000 -0.00007 -0.00005 -0.00012 1.00892 D28 -1.06054 0.00000 -0.00007 -0.00006 -0.00013 -1.06066 D29 1.01415 0.00000 -0.00007 -0.00006 -0.00013 1.01401 D30 3.11088 0.00000 -0.00007 -0.00007 -0.00014 3.11075 D31 3.13377 0.00000 -0.00003 -0.00007 -0.00010 3.13367 D32 1.05016 0.00000 -0.00001 -0.00003 -0.00004 1.05012 D33 -1.03206 0.00000 -0.00003 -0.00006 -0.00010 -1.03215 D34 -1.06030 0.00000 -0.00002 -0.00006 -0.00007 -1.06037 D35 3.13927 0.00000 0.00000 -0.00001 -0.00001 3.13926 D36 1.05706 0.00000 -0.00002 -0.00005 -0.00007 1.05699 D37 1.02824 0.00000 -0.00001 -0.00007 -0.00009 1.02815 D38 -1.05537 0.00000 0.00001 -0.00003 -0.00002 -1.05539 D39 -3.13758 0.00000 -0.00002 -0.00006 -0.00008 -3.13767 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000374 0.000060 NO RMS Displacement 0.000084 0.000040 NO Predicted change in Energy=-4.706153D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900173 -0.123565 -0.007392 2 1 0 -3.250222 0.907218 0.057498 3 1 0 -3.240565 -0.575426 -0.937595 4 1 0 -3.255577 -0.693311 0.851262 5 6 0 -0.883946 0.616773 -1.265033 6 6 0 -0.878955 0.600115 1.214428 7 6 0 -0.888289 -1.543588 -0.004782 8 1 0 -1.298917 1.624748 -1.186809 9 1 0 0.206456 0.646997 -1.179702 10 1 0 -1.263079 0.107672 2.107986 11 1 0 0.211459 0.571682 1.217464 12 1 0 -1.226733 1.633481 1.185961 13 1 0 0.202914 -1.534916 -0.006859 14 1 0 -1.250213 -2.050008 0.890063 15 1 0 -1.269007 -2.044887 -0.893385 16 7 0 -1.390972 -0.125703 0.000958 17 8 0 -1.353042 0.005976 -2.402481 18 1 0 -0.663149 -0.516799 -2.833037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090532 0.000000 3 H 1.088725 1.785647 0.000000 4 H 1.090050 1.786557 1.792800 0.000000 5 C 2.488962 2.726299 2.661242 3.437973 0.000000 6 C 2.470198 2.656258 3.404453 2.730050 2.479522 7 C 2.462549 3.404270 2.709368 2.657035 2.501082 8 H 2.647951 2.422960 2.944973 3.654538 1.092856 9 H 3.408698 3.680625 3.665363 4.231656 1.094153 10 H 2.684840 2.965217 3.694947 2.488167 3.432227 11 H 3.415537 3.666243 4.228073 3.708726 2.713805 12 H 2.704016 2.428043 3.666643 3.105187 2.675551 13 H 3.408967 4.229930 3.693838 3.661397 2.719197 14 H 2.690535 3.665841 3.078348 2.421491 3.448234 15 H 2.671547 3.680260 2.459332 2.969345 2.714928 16 N 1.509225 2.127658 2.122293 2.126487 1.552766 17 O 2.854268 3.234660 2.458996 3.833469 1.373649 18 H 3.625353 4.132307 3.199877 4.508426 1.947402 6 7 8 9 10 6 C 0.000000 7 C 2.466176 0.000000 8 H 2.644273 3.406487 0.000000 9 H 2.629101 2.716167 1.795048 0.000000 10 H 1.090182 2.707566 3.627461 3.641331 0.000000 11 H 1.090789 2.679123 3.028318 2.398354 1.783983 12 H 1.090690 3.409718 2.373884 2.936587 1.783127 13 H 2.687069 1.091240 3.692053 2.477159 3.052834 14 H 2.695589 1.090045 4.221327 3.698601 2.477717 15 H 3.404564 1.088973 3.681469 3.083052 3.693477 16 N 1.503822 1.504367 2.117391 2.131385 2.123766 17 O 3.695915 2.892422 2.025145 2.082818 4.512510 18 H 4.204289 3.017285 2.774977 2.200944 5.016332 11 12 13 14 15 11 H 0.000000 12 H 1.787961 0.000000 13 H 2.436555 3.674976 0.000000 14 H 3.019427 3.695429 1.783638 0.000000 15 H 3.673405 4.225619 1.792359 1.783555 0.000000 16 N 2.129323 2.127424 2.127538 2.124446 2.120848 17 O 3.983929 3.942289 3.245667 3.883104 2.547641 18 H 4.284425 4.592786 3.126325 4.069011 2.542512 16 17 18 16 N 0.000000 17 O 2.407343 0.000000 18 H 2.951985 0.966760 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528823 2.6802823 2.6737084 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9048239720 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 off. 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= 0.000006 0.000008 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707493 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003722 0.000000674 -0.000001453 2 1 0.000000798 -0.000000361 -0.000000243 3 1 -0.000000194 -0.000000351 -0.000000137 4 1 0.000000334 -0.000000507 -0.000000594 5 6 -0.000000768 0.000000006 0.000001748 6 6 -0.000002312 -0.000003091 -0.000005441 7 6 -0.000001286 0.000000849 0.000001158 8 1 0.000000670 0.000000217 -0.000001628 9 1 -0.000000078 0.000000313 -0.000000045 10 1 -0.000000625 0.000000355 -0.000000253 11 1 0.000000194 0.000000940 0.000000934 12 1 -0.000000296 0.000000963 0.000000265 13 1 -0.000000107 0.000000179 0.000000678 14 1 -0.000000007 -0.000000896 0.000000283 15 1 0.000000697 -0.000000570 0.000000717 16 7 0.000005526 0.000001344 0.000003364 17 8 0.000000935 -0.000000413 -0.000000398 18 1 0.000000242 0.000000349 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005526 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005013 RMS 0.000000797 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 2 3 4 5 6 7 8 9 10 11 DE= -5.13D-09 DEPred=-4.71D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 7.70D-04 DXMaxT set to 7.53D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00257 0.00282 0.00404 0.00566 Eigenvalues --- 0.04235 0.04756 0.05005 0.05548 0.05771 Eigenvalues --- 0.05805 0.05822 0.05854 0.05901 0.05907 Eigenvalues --- 0.06652 0.08450 0.13714 0.14029 0.14595 Eigenvalues --- 0.15154 0.15662 0.15903 0.15993 0.16001 Eigenvalues --- 0.16024 0.16059 0.16180 0.16358 0.17029 Eigenvalues --- 0.19028 0.28098 0.28994 0.31263 0.31499 Eigenvalues --- 0.34249 0.34764 0.34791 0.34793 0.34795 Eigenvalues --- 0.34801 0.34820 0.34830 0.34888 0.34913 Eigenvalues --- 0.35134 0.37627 0.56172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.26256520D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90914 0.12245 -0.01764 -0.01680 0.00285 Iteration 1 RMS(Cart)= 0.00002238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.85202 0.00000 0.00000 0.00001 0.00001 2.85203 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R8 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84181 -0.00001 0.00000 -0.00002 -0.00002 2.84180 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.84284 0.00000 0.00000 0.00000 0.00000 2.84284 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92067 0.00000 0.00000 0.00001 0.00001 1.92067 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89863 0.00000 0.00000 0.00000 -0.00001 1.89862 A4 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A5 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A6 1.89752 0.00000 0.00000 0.00000 -0.00001 1.89751 A7 1.92554 0.00000 -0.00001 0.00000 -0.00001 1.92553 A8 1.83245 0.00000 0.00001 0.00000 0.00001 1.83246 A9 1.91741 0.00000 0.00001 -0.00001 -0.00001 1.91741 A10 1.84942 0.00000 0.00000 0.00001 0.00001 1.84943 A11 2.00114 0.00000 0.00000 0.00000 0.00000 2.00114 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A14 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A15 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A16 1.92146 0.00000 0.00000 -0.00001 0.00000 1.92145 A17 1.90713 0.00000 0.00000 0.00001 0.00001 1.90713 A18 1.90462 0.00000 0.00000 0.00000 0.00000 1.90462 A19 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A20 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A21 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A22 1.91764 0.00000 0.00000 -0.00001 -0.00001 1.91763 A23 1.90054 0.00000 0.00000 0.00001 0.00001 1.90055 A24 1.89670 0.00000 0.00000 0.00000 0.00001 1.89671 A25 1.89794 0.00000 0.00000 0.00000 0.00000 1.89793 A26 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A27 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A28 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A29 1.91607 0.00000 0.00000 0.00001 0.00001 1.91608 A30 1.92220 0.00000 0.00000 0.00000 0.00000 1.92219 A31 1.94500 0.00000 0.00000 -0.00001 0.00000 1.94499 D1 -1.10569 0.00000 -0.00001 -0.00004 -0.00006 -1.10575 D2 0.96550 0.00000 -0.00001 -0.00005 -0.00006 0.96544 D3 3.08284 0.00000 -0.00002 -0.00005 -0.00006 3.08277 D4 0.98330 0.00000 -0.00002 -0.00004 -0.00005 0.98325 D5 3.05449 0.00000 -0.00002 -0.00004 -0.00005 3.05443 D6 -1.11136 0.00000 -0.00002 -0.00004 -0.00006 -1.11142 D7 3.08628 0.00000 -0.00001 -0.00004 -0.00005 3.08623 D8 -1.12571 0.00000 -0.00001 -0.00005 -0.00006 -1.12577 D9 0.99162 0.00000 -0.00001 -0.00005 -0.00006 0.99156 D10 1.03913 0.00000 0.00001 -0.00003 -0.00001 1.03912 D11 -1.05082 0.00000 0.00001 -0.00002 -0.00001 -1.05083 D12 3.13181 0.00000 0.00001 -0.00003 -0.00001 3.13180 D13 3.07739 0.00000 0.00000 -0.00002 -0.00002 3.07737 D14 0.98743 0.00000 0.00000 -0.00001 -0.00001 0.98742 D15 -1.11311 0.00000 0.00000 -0.00002 -0.00002 -1.11313 D16 -1.02772 0.00000 0.00000 -0.00001 -0.00001 -1.02774 D17 -3.11768 0.00000 0.00000 -0.00001 -0.00001 -3.11769 D18 1.06496 0.00000 0.00000 -0.00001 -0.00001 1.06495 D19 2.45562 0.00000 0.00000 0.00000 0.00001 2.45562 D20 0.27567 0.00000 0.00002 0.00001 0.00003 0.27570 D21 -1.81326 0.00000 0.00002 0.00000 0.00002 -1.81324 D22 1.02852 0.00000 0.00000 0.00000 0.00000 1.02852 D23 3.10320 0.00000 0.00000 0.00000 0.00000 3.10320 D24 -1.08325 0.00000 0.00000 0.00001 0.00001 -1.08325 D25 3.12070 0.00000 0.00000 0.00001 0.00000 3.12070 D26 -1.08781 0.00000 0.00000 0.00000 0.00000 -1.08781 D27 1.00892 0.00000 0.00000 0.00001 0.00001 1.00893 D28 -1.06066 0.00000 0.00000 0.00001 0.00000 -1.06066 D29 1.01401 0.00000 0.00000 0.00000 0.00000 1.01401 D30 3.11075 0.00000 0.00000 0.00001 0.00001 3.11075 D31 3.13367 0.00000 0.00001 0.00000 0.00001 3.13368 D32 1.05012 0.00000 0.00001 0.00000 0.00001 1.05013 D33 -1.03215 0.00000 0.00001 0.00000 0.00000 -1.03215 D34 -1.06037 0.00000 0.00001 0.00000 0.00001 -1.06036 D35 3.13926 0.00000 0.00001 0.00000 0.00001 3.13928 D36 1.05699 0.00000 0.00001 0.00000 0.00001 1.05700 D37 1.02815 0.00000 0.00001 0.00000 0.00001 1.02816 D38 -1.05539 0.00000 0.00001 0.00000 0.00001 -1.05538 D39 -3.13767 0.00000 0.00001 0.00000 0.00001 -3.13766 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000117 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-1.967531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792799 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470193 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501089 8 H 2.647954 2.422990 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231659 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415538 3.666216 4.228077 3.708742 2.713806 12 H 2.704010 2.428003 3.666624 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661372 2.719209 14 H 2.690539 3.665826 3.078392 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122301 2.126487 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132349 3.199874 4.508398 1.947398 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644284 3.406499 0.000000 9 H 2.629095 2.716188 1.795042 0.000000 10 H 1.090182 2.707552 3.627471 3.641327 0.000000 11 H 1.090789 2.679123 3.028334 2.398355 1.783983 12 H 1.090691 3.409714 2.373897 2.936578 1.783126 13 H 2.687057 1.091239 3.692069 2.477187 3.052816 14 H 2.695591 1.090046 4.221343 3.698624 2.477713 15 H 3.404557 1.088973 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204270 3.017277 2.774970 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787960 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695433 1.783638 0.000000 15 H 3.673404 4.225618 1.792356 1.783552 0.000000 16 N 2.129322 2.127420 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245674 3.883109 2.547648 18 H 4.284410 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528779 2.6802829 2.6737090 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9048518189 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 off. 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= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707493 A.U. after 5 cycles NFock= 5 Conv=0.90D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001700 0.000000175 -0.000000904 2 1 0.000000083 -0.000000183 -0.000000531 3 1 0.000000503 -0.000000419 -0.000000253 4 1 -0.000000123 -0.000000014 -0.000000366 5 6 0.000000653 0.000000592 0.000000279 6 6 -0.000001170 -0.000000737 -0.000001696 7 6 -0.000000274 0.000000405 -0.000000134 8 1 -0.000000271 -0.000000285 0.000000028 9 1 -0.000000013 -0.000000553 0.000000522 10 1 -0.000000443 0.000000604 0.000000215 11 1 -0.000000233 0.000000544 0.000000618 12 1 -0.000000200 0.000000462 0.000000145 13 1 0.000000160 0.000000112 0.000000651 14 1 -0.000000115 0.000000282 0.000000371 15 1 0.000000266 -0.000000086 0.000000322 16 7 0.000001854 0.000000192 0.000000644 17 8 -0.000000477 -0.000000117 0.000000356 18 1 0.000001501 -0.000000977 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001141 RMS 0.000000282 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 2 3 4 5 6 7 8 9 10 11 12 DE= -1.71D-10 DEPred=-1.97D-10 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.87D-04 DXMaxT set to 7.53D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00266 0.00304 0.00408 0.00566 Eigenvalues --- 0.04319 0.04681 0.05046 0.05639 0.05766 Eigenvalues --- 0.05778 0.05822 0.05845 0.05894 0.05916 Eigenvalues --- 0.06694 0.08653 0.13671 0.13847 0.14525 Eigenvalues --- 0.14968 0.15253 0.15916 0.15994 0.16000 Eigenvalues --- 0.16028 0.16064 0.16154 0.16845 0.17051 Eigenvalues --- 0.20290 0.26381 0.28226 0.31122 0.32031 Eigenvalues --- 0.34242 0.34757 0.34786 0.34791 0.34794 Eigenvalues --- 0.34811 0.34825 0.34850 0.34883 0.34927 Eigenvalues --- 0.35108 0.37640 0.57640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.43209619D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.00305 0.01411 -0.02192 0.00287 0.00189 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R3 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R4 2.85203 0.00000 0.00000 0.00000 0.00000 2.85204 R5 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93430 0.00000 0.00000 0.00000 0.00000 2.93430 R8 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R9 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R10 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R11 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R12 2.84180 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R15 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.84284 0.00000 0.00000 0.00000 0.00000 2.84284 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.92067 0.00000 0.00000 0.00000 0.00000 1.92068 A2 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A3 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A4 1.93281 0.00000 0.00000 0.00000 0.00000 1.93281 A5 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A6 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A7 1.92553 0.00000 0.00000 0.00000 0.00000 1.92553 A8 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A9 1.91741 0.00000 0.00000 0.00000 0.00000 1.91741 A10 1.84943 0.00000 0.00000 0.00000 0.00000 1.84942 A11 2.00114 0.00000 0.00000 0.00000 0.00000 2.00114 A12 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A13 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A14 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A15 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A16 1.92145 0.00000 0.00000 0.00000 0.00000 1.92145 A17 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A18 1.90462 0.00000 0.00000 0.00000 0.00000 1.90463 A19 1.91481 0.00000 0.00000 0.00000 0.00000 1.91481 A20 1.93019 0.00000 0.00000 0.00000 0.00000 1.93019 A21 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A22 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A23 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A24 1.89671 0.00000 0.00000 0.00000 0.00000 1.89671 A25 1.89793 0.00000 0.00000 0.00000 0.00000 1.89793 A26 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A27 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A28 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A29 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A30 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A31 1.94499 0.00000 0.00000 0.00000 0.00000 1.94499 D1 -1.10575 0.00000 0.00000 0.00000 0.00000 -1.10575 D2 0.96544 0.00000 0.00000 0.00000 0.00000 0.96544 D3 3.08277 0.00000 0.00000 0.00000 0.00001 3.08278 D4 0.98325 0.00000 0.00000 0.00001 0.00001 0.98325 D5 3.05443 0.00000 0.00000 0.00000 0.00001 3.05444 D6 -1.11142 0.00000 0.00000 0.00001 0.00001 -1.11141 D7 3.08623 0.00000 0.00000 0.00000 0.00000 3.08623 D8 -1.12577 0.00000 0.00000 0.00000 0.00000 -1.12577 D9 0.99156 0.00000 0.00000 0.00000 0.00001 0.99157 D10 1.03912 0.00000 0.00000 0.00000 0.00000 1.03912 D11 -1.05083 0.00000 0.00000 0.00000 0.00000 -1.05084 D12 3.13180 0.00000 0.00000 0.00000 0.00000 3.13180 D13 3.07737 0.00000 0.00000 0.00000 0.00000 3.07737 D14 0.98742 0.00000 0.00000 0.00000 0.00000 0.98742 D15 -1.11313 0.00000 0.00000 0.00000 0.00000 -1.11313 D16 -1.02774 0.00000 0.00000 0.00000 0.00000 -1.02774 D17 -3.11769 0.00000 0.00000 0.00000 0.00000 -3.11769 D18 1.06495 0.00000 0.00000 0.00000 0.00000 1.06494 D19 2.45562 0.00000 0.00000 0.00000 0.00000 2.45562 D20 0.27570 0.00000 0.00000 0.00000 -0.00001 0.27569 D21 -1.81324 0.00000 0.00000 0.00000 0.00000 -1.81324 D22 1.02852 0.00000 0.00000 -0.00001 -0.00001 1.02852 D23 3.10320 0.00000 0.00000 -0.00001 -0.00001 3.10319 D24 -1.08325 0.00000 0.00000 -0.00001 -0.00001 -1.08325 D25 3.12070 0.00000 0.00000 -0.00001 -0.00001 3.12069 D26 -1.08781 0.00000 0.00000 -0.00001 -0.00001 -1.08782 D27 1.00893 0.00000 0.00000 -0.00001 -0.00001 1.00892 D28 -1.06066 0.00000 0.00000 -0.00001 -0.00001 -1.06067 D29 1.01401 0.00000 0.00000 -0.00001 -0.00001 1.01400 D30 3.11075 0.00000 0.00000 -0.00001 -0.00001 3.11075 D31 3.13368 0.00000 0.00000 -0.00001 -0.00001 3.13367 D32 1.05013 0.00000 0.00000 -0.00001 0.00000 1.05013 D33 -1.03215 0.00000 0.00000 -0.00001 0.00000 -1.03215 D34 -1.06036 0.00000 0.00000 -0.00001 -0.00001 -1.06037 D35 3.13928 0.00000 0.00000 -0.00001 0.00000 3.13927 D36 1.05700 0.00000 0.00000 -0.00001 -0.00001 1.05699 D37 1.02816 0.00000 0.00000 -0.00001 -0.00001 1.02816 D38 -1.05538 0.00000 0.00000 -0.00001 0.00000 -1.05539 D39 -3.13766 0.00000 0.00000 -0.00001 -0.00001 -3.13767 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.768701D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0908 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0907 -DE/DX = 0.0 ! ! R12 R(6,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0912 -DE/DX = 0.0 ! ! R14 R(7,14) 1.09 -DE/DX = 0.0 ! ! R15 R(7,15) 1.089 -DE/DX = 0.0 ! ! R16 R(7,16) 1.5044 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0466 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0304 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.7831 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7416 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.469 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.7194 -DE/DX = 0.0 ! ! A7 A(8,5,9) 110.3248 -DE/DX = 0.0 ! ! A8 A(8,5,16) 104.9924 -DE/DX = 0.0 ! ! A9 A(8,5,17) 109.8592 -DE/DX = 0.0 ! ! A10 A(9,5,16) 105.9644 -DE/DX = 0.0 ! ! A11 A(9,5,17) 114.657 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5483 -DE/DX = 0.0 ! ! A13 A(10,6,11) 109.7654 -DE/DX = 0.0 ! ! A14 A(10,6,12) 109.6946 -DE/DX = 0.0 ! ! A15 A(10,6,16) 108.8688 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0912 -DE/DX = 0.0 ! ! A17 A(11,6,16) 109.2708 -DE/DX = 0.0 ! ! A18 A(12,6,16) 109.1268 -DE/DX = 0.0 ! ! A19 A(13,7,14) 109.7105 -DE/DX = 0.0 ! ! A20 A(13,7,15) 110.5915 -DE/DX = 0.0 ! ! A21 A(13,7,16) 109.0657 -DE/DX = 0.0 ! ! A22 A(14,7,15) 109.8721 -DE/DX = 0.0 ! ! A23 A(14,7,16) 108.8933 -DE/DX = 0.0 ! ! A24 A(15,7,16) 108.6735 -DE/DX = 0.0 ! ! A25 A(1,16,5) 108.7436 -DE/DX = 0.0 ! ! A26 A(1,16,6) 110.136 -DE/DX = 0.0 ! ! A27 A(1,16,7) 109.6003 -DE/DX = 0.0 ! ! A28 A(5,16,6) 108.4173 -DE/DX = 0.0 ! ! A29 A(5,16,7) 109.7832 -DE/DX = 0.0 ! ! A30 A(6,16,7) 110.1336 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4399 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) -63.3548 -DE/DX = 0.0 ! ! D2 D(2,1,16,6) 55.3155 -DE/DX = 0.0 ! ! D3 D(2,1,16,7) 176.6298 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) 56.3359 -DE/DX = 0.0 ! ! D5 D(3,1,16,6) 175.0061 -DE/DX = 0.0 ! ! D6 D(3,1,16,7) -63.6795 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 176.8278 -DE/DX = 0.0 ! ! D8 D(4,1,16,6) -64.502 -DE/DX = 0.0 ! ! D9 D(4,1,16,7) 56.8124 -DE/DX = 0.0 ! ! D10 D(8,5,16,1) 59.5372 -DE/DX = 0.0 ! ! D11 D(8,5,16,6) -60.2083 -DE/DX = 0.0 ! ! D12 D(8,5,16,7) 179.439 -DE/DX = 0.0 ! ! D13 D(9,5,16,1) 176.3205 -DE/DX = 0.0 ! ! D14 D(9,5,16,6) 56.575 -DE/DX = 0.0 ! ! D15 D(9,5,16,7) -63.7776 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -58.8849 -DE/DX = 0.0 ! ! D17 D(17,5,16,6) -178.6304 -DE/DX = 0.0 ! ! D18 D(17,5,16,7) 61.017 -DE/DX = 0.0 ! ! D19 D(8,5,17,18) 140.6969 -DE/DX = 0.0 ! ! D20 D(9,5,17,18) 15.7963 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8909 -DE/DX = 0.0 ! ! D22 D(10,6,16,1) 58.9301 -DE/DX = 0.0 ! ! D23 D(10,6,16,5) 177.8002 -DE/DX = 0.0 ! ! D24 D(10,6,16,7) -62.0655 -DE/DX = 0.0 ! ! D25 D(11,6,16,1) 178.803 -DE/DX = 0.0 ! ! D26 D(11,6,16,5) -62.3269 -DE/DX = 0.0 ! ! D27 D(11,6,16,7) 57.8074 -DE/DX = 0.0 ! ! D28 D(12,6,16,1) -60.7714 -DE/DX = 0.0 ! ! D29 D(12,6,16,5) 58.0987 -DE/DX = 0.0 ! ! D30 D(12,6,16,7) 178.233 -DE/DX = 0.0 ! ! D31 D(13,7,16,1) 179.5464 -DE/DX = 0.0 ! ! D32 D(13,7,16,5) 60.168 -DE/DX = 0.0 ! ! D33 D(13,7,16,6) -59.1378 -DE/DX = 0.0 ! ! D34 D(14,7,16,1) -60.7543 -DE/DX = 0.0 ! ! D35 D(14,7,16,5) 179.8672 -DE/DX = 0.0 ! ! D36 D(14,7,16,6) 60.5615 -DE/DX = 0.0 ! ! D37 D(15,7,16,1) 58.9094 -DE/DX = 0.0 ! ! D38 D(15,7,16,5) -60.469 -DE/DX = 0.0 ! ! D39 D(15,7,16,6) -179.7747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900175 -0.123561 -0.007389 2 1 0 -3.250215 0.907221 0.057560 3 1 0 -3.240576 -0.575372 -0.937613 4 1 0 -3.255572 -0.693354 0.851236 5 6 0 -0.883950 0.616773 -1.265037 6 6 0 -0.878954 0.600114 1.214417 7 6 0 -0.888291 -1.543589 -0.004775 8 1 0 -1.298926 1.624748 -1.186829 9 1 0 0.206452 0.647015 -1.179707 10 1 0 -1.263079 0.107671 2.107975 11 1 0 0.211460 0.571687 1.217459 12 1 0 -1.226734 1.633480 1.185954 13 1 0 0.202911 -1.534919 -0.006843 14 1 0 -1.250220 -2.050013 0.890068 15 1 0 -1.269000 -2.044895 -0.893377 16 7 0 -1.390970 -0.125702 0.000957 17 8 0 -1.353035 0.005969 -2.402485 18 1 0 -0.663138 -0.516812 -2.833024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090531 0.000000 3 H 1.088725 1.785650 0.000000 4 H 1.090050 1.786558 1.792799 0.000000 5 C 2.488963 2.726322 2.661222 3.437970 0.000000 6 C 2.470193 2.656221 3.404447 2.730068 2.479515 7 C 2.462552 3.404268 2.709405 2.657005 2.501089 8 H 2.647954 2.422990 2.944935 3.654555 1.092856 9 H 3.408702 3.680636 3.665357 4.231659 1.094154 10 H 2.684831 2.965163 3.694949 2.488185 3.432220 11 H 3.415538 3.666216 4.228077 3.708742 2.713806 12 H 2.704010 2.428003 3.666624 3.105218 2.675547 13 H 3.408970 4.229926 3.693869 3.661372 2.719209 14 H 2.690539 3.665826 3.078392 2.421460 3.448243 15 H 2.671560 3.680283 2.459383 2.969311 2.714935 16 N 1.509230 2.127657 2.122301 2.126487 1.552765 17 O 2.854278 3.234713 2.458987 3.833458 1.373649 18 H 3.625354 4.132349 3.199874 4.508398 1.947398 6 7 8 9 10 6 C 0.000000 7 C 2.466167 0.000000 8 H 2.644284 3.406499 0.000000 9 H 2.629095 2.716188 1.795042 0.000000 10 H 1.090182 2.707552 3.627471 3.641327 0.000000 11 H 1.090789 2.679123 3.028334 2.398355 1.783983 12 H 1.090691 3.409714 2.373897 2.936578 1.783126 13 H 2.687057 1.091239 3.692069 2.477187 3.052816 14 H 2.695591 1.090046 4.221343 3.698624 2.477713 15 H 3.404557 1.088973 3.681479 3.083070 3.693466 16 N 1.503813 1.504368 2.117400 2.131388 2.123757 17 O 3.695909 2.892426 2.025140 2.082817 4.512503 18 H 4.204270 3.017277 2.774970 2.200940 5.016311 11 12 13 14 15 11 H 0.000000 12 H 1.787960 0.000000 13 H 2.436550 3.674970 0.000000 14 H 3.019438 3.695433 1.783638 0.000000 15 H 3.673404 4.225618 1.792356 1.783552 0.000000 16 N 2.129322 2.127420 2.127536 2.124453 2.120852 17 O 3.983927 3.942288 3.245674 3.883109 2.547648 18 H 4.284410 4.592775 3.126321 4.069003 2.542506 16 17 18 16 N 0.000000 17 O 2.407345 0.000000 18 H 2.951975 0.966758 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528779 2.6802829 2.6737090 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06157 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01199 Alpha virt. eigenvalues -- 0.00023 0.00605 0.01062 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54797 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70825 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89923 0.99083 1.03815 1.06077 Alpha virt. eigenvalues -- 1.19253 1.26024 1.26831 1.27808 1.30637 Alpha virt. eigenvalues -- 1.31473 1.42937 1.43201 1.55177 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63727 1.64977 1.65625 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83682 1.85774 1.86328 1.87874 1.89286 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91719 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14372 2.20435 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41757 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53002 2.63703 2.66909 Alpha virt. eigenvalues -- 2.68466 2.70202 2.73454 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31123 3.33348 3.79754 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34013 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938271 0.389074 0.389121 0.391116 -0.039802 -0.043573 2 H 0.389074 0.506176 -0.021556 -0.024010 -0.002215 -0.002720 3 H 0.389121 -0.021556 0.474004 -0.022300 -0.005800 0.003708 4 H 0.391116 -0.024010 -0.022300 0.505069 0.003542 -0.003285 5 C -0.039802 -0.002215 -0.005800 0.003542 4.733967 -0.035583 6 C -0.043573 -0.002720 0.003708 -0.003285 -0.035583 4.920450 7 C -0.046604 0.003875 -0.003003 -0.003244 -0.033168 -0.042112 8 H -0.004800 0.003715 -0.000241 -0.000042 0.402649 -0.000495 9 H 0.004341 -0.000023 0.000337 -0.000158 0.386352 0.000316 10 H -0.002434 -0.000519 0.000006 0.003094 0.002799 0.391296 11 H 0.003940 0.000043 -0.000182 -0.000009 -0.003342 0.389134 12 H -0.003424 0.003260 0.000017 -0.000321 -0.002561 0.389737 13 H 0.003936 -0.000202 0.000014 0.000049 -0.002093 -0.003159 14 H -0.003366 0.000019 -0.000308 0.003397 0.003678 -0.002645 15 H -0.002800 0.000042 0.003210 -0.000538 -0.003738 0.004100 16 N 0.234236 -0.030278 -0.028628 -0.029291 0.165880 0.232364 17 O -0.004480 -0.000239 0.011022 0.000073 0.274759 0.002112 18 H 0.000025 0.000003 -0.000289 -0.000005 -0.025485 -0.000082 7 8 9 10 11 12 1 C -0.046604 -0.004800 0.004341 -0.002434 0.003940 -0.003424 2 H 0.003875 0.003715 -0.000023 -0.000519 0.000043 0.003260 3 H -0.003003 -0.000241 0.000337 0.000006 -0.000182 0.000017 4 H -0.003244 -0.000042 -0.000158 0.003094 -0.000009 -0.000321 5 C -0.033168 0.402649 0.386352 0.002799 -0.003342 -0.002561 6 C -0.042112 -0.000495 0.000316 0.391296 0.389134 0.389737 7 C 4.942800 0.004591 -0.005391 -0.003453 -0.003091 0.004072 8 H 0.004591 0.530527 -0.033449 -0.000247 -0.000399 0.004623 9 H -0.005391 -0.033449 0.556290 -0.000068 0.003946 -0.000731 10 H -0.003453 -0.000247 -0.000068 0.496935 -0.023207 -0.023140 11 H -0.003091 -0.000399 0.003946 -0.023207 0.506258 -0.023638 12 H 0.004072 0.004623 -0.000731 -0.023140 -0.023638 0.501415 13 H 0.387541 -0.000034 0.003612 -0.000344 0.003266 0.000004 14 H 0.392163 -0.000144 -0.000040 0.002950 -0.000387 0.000010 15 H 0.386621 0.000225 0.000186 -0.000054 0.000036 -0.000187 16 N 0.225072 -0.048965 -0.039506 -0.027540 -0.029725 -0.029918 17 O -0.000104 -0.037689 -0.025107 -0.000081 0.000026 0.000045 18 H 0.001971 0.005452 -0.011227 0.000003 -0.000013 0.000004 13 14 15 16 17 18 1 C 0.003936 -0.003366 -0.002800 0.234236 -0.004480 0.000025 2 H -0.000202 0.000019 0.000042 -0.030278 -0.000239 0.000003 3 H 0.000014 -0.000308 0.003210 -0.028628 0.011022 -0.000289 4 H 0.000049 0.003397 -0.000538 -0.029291 0.000073 -0.000005 5 C -0.002093 0.003678 -0.003738 0.165880 0.274759 -0.025485 6 C -0.003159 -0.002645 0.004100 0.232364 0.002112 -0.000082 7 C 0.387541 0.392163 0.386621 0.225072 -0.000104 0.001971 8 H -0.000034 -0.000144 0.000225 -0.048965 -0.037689 0.005452 9 H 0.003612 -0.000040 0.000186 -0.039506 -0.025107 -0.011227 10 H -0.000344 0.002950 -0.000054 -0.027540 -0.000081 0.000003 11 H 0.003266 -0.000387 0.000036 -0.029725 0.000026 -0.000013 12 H 0.000004 0.000010 -0.000187 -0.029918 0.000045 0.000004 13 H 0.514753 -0.023185 -0.023884 -0.030479 -0.000481 -0.000044 14 H -0.023185 0.493675 -0.021882 -0.028513 0.000204 -0.000018 15 H -0.023884 -0.021882 0.498316 -0.032513 0.010597 0.000200 16 N -0.030479 -0.028513 -0.032513 6.962902 -0.062562 0.000483 17 O -0.000481 0.000204 0.010597 -0.062562 8.022578 0.297588 18 H -0.000044 -0.000018 0.000200 0.000483 0.297588 0.377024 Mulliken charges: 1 1 C -0.202777 2 H 0.175555 3 H 0.200866 4 H 0.176862 5 C 0.180159 6 C -0.199562 7 C -0.208537 8 H 0.174721 9 H 0.160320 10 H 0.184004 11 H 0.177344 12 H 0.180732 13 H 0.170730 14 H 0.184391 15 H 0.182061 16 N -0.403020 17 O -0.488261 18 H 0.354410 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350507 5 C 0.515200 6 C 0.342519 7 C 0.328645 16 N -0.403020 17 O -0.133851 Electronic spatial extent (au): = 978.6396 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1729 Y= -0.9664 Z= -0.3802 Tot= 5.2762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.7770 YY= -30.1678 ZZ= -29.1547 XY= 0.7762 XZ= -3.7941 YZ= 2.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2562 YY= -2.1346 ZZ= -1.1215 XY= 0.7762 XZ= -3.7941 YZ= 2.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 118.4870 YYY= 9.1627 ZZZ= 28.9599 XYY= 42.3585 XXY= 2.5706 XXZ= 20.5067 XZZ= 52.9495 YZZ= -3.6909 YYZ= 11.0026 XYZ= -0.7228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -508.0381 YYYY= -179.7867 ZZZZ= -322.0146 XXXY= -12.5785 XXXZ= -61.5136 YYYX= -16.8945 YYYZ= -1.5198 ZZZX= -72.0377 ZZZY= 23.3878 XXYY= -121.8900 XXZZ= -174.3893 YYZZ= -85.5911 XXYZ= -1.0445 YYXZ= -15.7005 ZZXY= 2.7888 N-N= 2.849048518189D+02 E-N=-1.231895727948D+03 KE= 2.866401812511D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 02-Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity i nt=ultrafine scf=conver=9\\Title Card Required\\1,1\C,-2.9001752856,-0 .1235610583,-0.0073893661\H,-3.2502146543,0.9072208384,0.0575599642\H, -3.240575617,-0.575372479,-0.9376134354\H,-3.2555723921,-0.6933542721, 0.8512360921\C,-0.8839498183,0.6167733907,-1.2650368901\C,-0.878954415 9,0.600113956,1.2144173605\C,-0.8882914151,-1.5435894089,-0.0047745465 \H,-1.2989257072,1.6247477083,-1.1868293902\H,0.2064521404,0.647015009 9,-1.1797071456\H,-1.263078552,0.1076707562,2.1079748925\H,0.211460279 4,0.5716868784,1.2174589796\H,-1.2267337858,1.6334804156,1.1859538134\ H,0.20291147,-1.5349185349,-0.0068434175\H,-1.250220181,-2.050012746,0 .8900680461\H,-1.2689997843,-2.0448951771,-0.8933773821\N,-1.390969683 3,-0.1257022904,0.0009571006\O,-1.3530348556,0.0059685841,-2.402484656 6\H,-0.6631380721,-0.5168117609,-2.833024119\\Version=ES64L-G09RevD.01 \HF=-289.3947075\RMSD=8.961e-10\RMSF=6.290e-07\Dipole=0.5572856,-0.178 009,0.6032288\Quadrupole=2.4208696,-1.5870344,-0.8338352,0.5770608,-2. 820806,1.5740492\PG=C01 [X(C4H12N1O1)]\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 33 minutes 21.5 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 17:30:48 2014.