Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87078/Gau-15326.inp" -scrdir="/home/scan-user-1/run/87078/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15327. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6405492.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-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; ------------------------ N(CH3)3(CH2OH) frequency ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.64096 -1.3773 0.00169 C -0.1303 -0.66777 1.24618 H -0.50261 -1.2417 2.10451 H 0.96518 -0.72417 1.20769 C -0.13029 -2.79419 0.0175 H -0.50024 -3.29845 0.91083 H -0.49575 -3.30525 -0.87302 H 0.96009 -2.78147 0.0155 C -0.13584 -0.66517 -1.23307 H -0.52572 -1.18102 -2.11029 H -0.48176 0.36567 -1.20441 H 0.95424 -0.69725 -1.23339 C -2.15323 -1.37789 0.0024 H -2.49942 -0.34722 0.03206 H -2.49657 -1.87738 -0.90328 H -2.50138 -1.91824 0.88336 O -0.6257 0.62583 1.18212 H -0.33562 1.13794 1.94989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 estimate D2E/DX2 ! ! R2 R(1,5) 1.5062 estimate D2E/DX2 ! ! R3 R(1,9) 1.5123 estimate D2E/DX2 ! ! R4 R(1,13) 1.5123 estimate D2E/DX2 ! ! R5 R(2,3) 1.0976 estimate D2E/DX2 ! ! R6 R(2,4) 1.0976 estimate D2E/DX2 ! ! R7 R(2,17) 1.3867 estimate D2E/DX2 ! ! R8 R(5,6) 1.0905 estimate D2E/DX2 ! ! R9 R(5,7) 1.0899 estimate D2E/DX2 ! ! R10 R(5,8) 1.0905 estimate D2E/DX2 ! ! R11 R(9,10) 1.0898 estimate D2E/DX2 ! ! R12 R(9,11) 1.0877 estimate D2E/DX2 ! ! R13 R(9,12) 1.0905 estimate D2E/DX2 ! ! R14 R(13,14) 1.0877 estimate D2E/DX2 ! ! R15 R(13,15) 1.0898 estimate D2E/DX2 ! ! R16 R(13,16) 1.0905 estimate D2E/DX2 ! ! R17 R(17,18) 0.9674 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.4476 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.6508 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.607 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.7742 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.7962 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.5478 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.3832 estimate D2E/DX2 ! ! A8 A(1,2,4) 106.4067 estimate D2E/DX2 ! ! A9 A(1,2,17) 106.1084 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.8222 estimate D2E/DX2 ! ! A11 A(3,2,17) 113.7494 estimate D2E/DX2 ! ! A12 A(4,2,17) 113.7578 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.1826 estimate D2E/DX2 ! ! A14 A(1,5,7) 108.5932 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.1493 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.8021 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.2508 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.8325 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.3508 estimate D2E/DX2 ! ! A20 A(1,9,11) 108.5748 estimate D2E/DX2 ! ! A21 A(1,9,12) 108.6787 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.8568 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.0872 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2295 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.5376 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.3508 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.6521 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.8982 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.2358 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.101 estimate D2E/DX2 ! ! A31 A(2,17,18) 110.4895 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -58.5864 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 58.48 estimate D2E/DX2 ! ! D3 D(5,1,2,17) 179.9578 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -178.4417 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -61.3753 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 60.1025 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 61.2698 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 178.3362 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.1859 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 60.2433 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 179.9444 estimate D2E/DX2 ! ! D12 D(2,1,5,8) -60.3373 estimate D2E/DX2 ! ! D13 D(9,1,5,6) -179.9786 estimate D2E/DX2 ! ! D14 D(9,1,5,7) -60.2775 estimate D2E/DX2 ! ! D15 D(9,1,5,8) 59.4408 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -59.4946 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 60.2065 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 179.9248 estimate D2E/DX2 ! ! D19 D(2,1,9,10) -179.1571 estimate D2E/DX2 ! ! D20 D(2,1,9,11) -58.6802 estimate D2E/DX2 ! ! D21 D(2,1,9,12) 61.2319 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 61.8018 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -177.7213 estimate D2E/DX2 ! ! D24 D(5,1,9,12) -57.8091 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -58.8326 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 61.6443 estimate D2E/DX2 ! ! D27 D(13,1,9,12) -178.4436 estimate D2E/DX2 ! ! D28 D(2,1,13,14) 58.6838 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 179.1889 estimate D2E/DX2 ! ! D30 D(2,1,13,16) -61.1988 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 177.7117 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -61.7833 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 57.829 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -61.6673 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 58.8377 estimate D2E/DX2 ! ! D36 D(9,1,13,16) 178.45 estimate D2E/DX2 ! ! D37 D(1,2,17,18) -179.934 estimate D2E/DX2 ! ! D38 D(3,2,17,18) 63.4622 estimate D2E/DX2 ! ! D39 D(4,2,17,18) -63.297 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 7 0 -0.640960 -1.377300 0.001686 2 6 0 -0.130301 -0.667771 1.246184 3 1 0 -0.502610 -1.241702 2.104509 4 1 0 0.965179 -0.724167 1.207692 5 6 0 -0.130287 -2.794188 0.017504 6 1 0 -0.500235 -3.298448 0.910828 7 1 0 -0.495747 -3.305245 -0.873022 8 1 0 0.960094 -2.781466 0.015495 9 6 0 -0.135836 -0.665167 -1.233070 10 1 0 -0.525723 -1.181021 -2.110293 11 1 0 -0.481763 0.365674 -1.204409 12 1 0 0.954235 -0.697248 -1.233388 13 6 0 -2.153234 -1.377892 0.002404 14 1 0 -2.499421 -0.347219 0.032064 15 1 0 -2.496569 -1.877378 -0.903275 16 1 0 -2.501380 -1.918236 0.883359 17 8 0 -0.625702 0.625830 1.182121 18 1 0 -0.335616 1.137941 1.949891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520848 0.000000 3 H 2.111727 1.097603 0.000000 4 H 2.112041 1.097606 1.796254 0.000000 5 C 1.506190 2.455871 2.627628 2.627086 0.000000 6 H 2.130059 2.677644 2.378042 2.976993 1.090490 7 H 2.122068 3.403065 3.622699 3.622932 1.089852 8 H 2.129612 2.677921 2.978986 2.377780 1.090457 9 C 1.512252 2.479262 3.406809 2.678252 2.469149 10 H 2.124208 3.418439 4.215302 3.666133 2.699296 11 H 2.125551 2.682711 3.678727 3.016559 3.406073 12 H 2.128973 2.706541 3.682443 2.441253 2.671718 13 C 1.512274 2.478612 2.676182 3.406549 2.469501 14 H 2.125057 2.681337 3.013699 3.677995 3.405975 15 H 2.124222 3.417974 3.664249 4.215421 2.699568 16 H 2.128643 2.705055 2.438029 3.680764 2.671905 17 O 2.325121 1.386697 2.086535 2.086636 3.646682 18 H 3.196119 1.948834 2.390501 2.389639 4.386105 6 7 8 9 10 6 H 0.000000 7 H 1.783869 0.000000 8 H 1.789260 1.784175 0.000000 9 C 3.415151 2.688714 2.690483 0.000000 10 H 3.689352 2.458468 3.047630 1.089788 0.000000 11 H 4.230882 3.685873 3.670369 1.087713 1.792993 12 H 3.671428 3.005655 2.429755 1.090543 1.786974 13 C 2.691872 2.688554 3.415114 2.470682 2.674143 14 H 3.671338 3.685622 4.230139 2.699665 3.029918 15 H 3.048895 2.458253 3.689178 2.674188 2.413719 16 H 2.431115 3.005201 3.671533 3.412514 3.661784 17 O 3.935645 4.437776 3.935153 2.782048 3.756953 18 H 4.559419 5.266534 4.558783 3.663653 4.679617 11 12 13 14 15 11 H 0.000000 12 H 1.786822 0.000000 13 C 2.700044 3.412744 0.000000 14 H 2.471442 3.694811 1.087664 0.000000 15 H 3.030084 3.661930 1.089780 1.793392 0.000000 16 H 3.695115 4.232340 1.090532 1.786841 1.787108 17 O 2.404979 3.175125 2.782083 2.404221 3.757003 18 H 3.250748 3.894214 3.664131 3.250510 4.680002 16 17 18 16 H 0.000000 17 O 3.174854 0.000000 18 H 3.894643 0.967408 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): 4.5734301 2.7361559 2.7259203 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 286.0303747266 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= 4.61D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218023 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41282 -10.40388 Alpha occ. eigenvalues -- -10.40387 -1.23887 -1.17385 -0.92219 -0.91705 Alpha occ. eigenvalues -- -0.90694 -0.79691 -0.73185 -0.69965 -0.69920 Alpha occ. eigenvalues -- -0.66104 -0.63919 -0.60274 -0.58960 -0.58421 Alpha occ. eigenvalues -- -0.57461 -0.57120 -0.57101 -0.54092 -0.46629 Alpha virt. eigenvalues -- -0.11994 -0.09178 -0.06442 -0.06434 -0.05989 Alpha virt. eigenvalues -- -0.04476 -0.02454 -0.01985 -0.01403 -0.00501 Alpha virt. eigenvalues -- -0.00464 0.00335 0.01531 0.02202 0.04010 Alpha virt. eigenvalues -- 0.05271 0.06475 0.29044 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32437 0.33191 0.37567 0.42037 0.42699 Alpha virt. eigenvalues -- 0.47069 0.52047 0.55411 0.55677 0.57977 Alpha virt. eigenvalues -- 0.62198 0.62451 0.63978 0.67186 0.67418 Alpha virt. eigenvalues -- 0.69166 0.70029 0.71262 0.72174 0.72898 Alpha virt. eigenvalues -- 0.73565 0.74560 0.75319 0.78064 0.78478 Alpha virt. eigenvalues -- 0.84840 0.89321 1.00388 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16080 1.24961 1.27995 1.29351 1.31146 Alpha virt. eigenvalues -- 1.31248 1.41961 1.45002 1.56046 1.62159 Alpha virt. eigenvalues -- 1.62403 1.63672 1.64539 1.65725 1.67054 Alpha virt. eigenvalues -- 1.68242 1.70875 1.76664 1.79019 1.82903 Alpha virt. eigenvalues -- 1.82930 1.84633 1.86850 1.86983 1.88231 Alpha virt. eigenvalues -- 1.91245 1.91981 1.92638 1.92941 1.93521 Alpha virt. eigenvalues -- 1.97066 2.09945 2.11721 2.15823 2.21497 Alpha virt. eigenvalues -- 2.23434 2.23962 2.35182 2.37441 2.40706 Alpha virt. eigenvalues -- 2.43398 2.45110 2.46856 2.46950 2.47479 Alpha virt. eigenvalues -- 2.49903 2.50752 2.54045 2.63358 2.67341 Alpha virt. eigenvalues -- 2.68967 2.70138 2.71339 2.74373 2.74615 Alpha virt. eigenvalues -- 2.75404 2.83452 2.98220 3.04610 3.05597 Alpha virt. eigenvalues -- 3.07429 3.21432 3.22075 3.23071 3.24385 Alpha virt. eigenvalues -- 3.24901 3.28051 3.31196 3.32472 3.83888 Alpha virt. eigenvalues -- 4.00491 4.32690 4.33576 4.34322 4.34540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878321 0.221576 -0.036514 -0.036468 0.240335 -0.028889 2 C 0.221576 4.703101 0.385500 0.385480 -0.041668 -0.003423 3 H -0.036514 0.385500 0.577905 -0.046739 -0.001180 0.004551 4 H -0.036468 0.385480 -0.046739 0.577842 -0.001162 -0.000777 5 C 0.240335 -0.041668 -0.001180 -0.001162 4.919838 0.388991 6 H -0.028889 -0.003423 0.004551 -0.000777 0.388991 0.502780 7 H -0.028191 0.003577 -0.000105 -0.000103 0.392236 -0.022800 8 H -0.028921 -0.003436 -0.000773 0.004550 0.389010 -0.023725 9 C 0.228392 -0.038927 0.005102 -0.007924 -0.042135 0.004011 10 H -0.029396 0.003905 -0.000135 -0.000082 -0.003226 0.000021 11 H -0.027524 -0.005760 0.000275 -0.000191 0.003522 -0.000179 12 H -0.029469 -0.002205 -0.000080 0.004086 -0.002984 0.000015 13 C 0.228394 -0.038989 -0.007955 0.005100 -0.042102 -0.003440 14 H -0.027562 -0.005771 -0.000195 0.000276 0.003524 0.000012 15 H -0.029399 0.003906 -0.000082 -0.000136 -0.003228 -0.000391 16 H -0.029495 -0.002218 0.004109 -0.000080 -0.002977 0.003294 17 O -0.060062 0.251861 -0.035984 -0.035953 0.002134 0.000007 18 H 0.004693 -0.019185 -0.002083 -0.002110 -0.000130 -0.000003 7 8 9 10 11 12 1 N -0.028191 -0.028921 0.228392 -0.029396 -0.027524 -0.029469 2 C 0.003577 -0.003436 -0.038927 0.003905 -0.005760 -0.002205 3 H -0.000105 -0.000773 0.005102 -0.000135 0.000275 -0.000080 4 H -0.000103 0.004550 -0.007924 -0.000082 -0.000191 0.004086 5 C 0.392236 0.389010 -0.042135 -0.003226 0.003522 -0.002984 6 H -0.022800 -0.023725 0.004011 0.000021 -0.000179 0.000015 7 H 0.493747 -0.022765 -0.003016 0.003150 0.000018 -0.000421 8 H -0.022765 0.502777 -0.003446 -0.000392 0.000013 0.003302 9 C -0.003016 -0.003446 4.939492 0.390352 0.390756 0.387622 10 H 0.003150 -0.000392 0.390352 0.505857 -0.021771 -0.024497 11 H 0.000018 0.000013 0.390756 -0.021771 0.467687 -0.021463 12 H -0.000421 0.003302 0.387622 -0.024497 -0.021463 0.510603 13 C -0.003009 0.004011 -0.046410 -0.003549 -0.002388 0.003829 14 H 0.000018 -0.000180 -0.002396 -0.000409 0.002615 0.000030 15 H 0.003155 0.000021 -0.003542 0.003274 -0.000408 0.000046 16 H -0.000422 0.000014 0.003832 0.000046 0.000030 -0.000202 17 O -0.000078 0.000006 -0.002409 0.000195 0.010294 -0.000689 18 H 0.000004 -0.000003 0.000177 0.000000 -0.000243 -0.000026 13 14 15 16 17 18 1 N 0.228394 -0.027562 -0.029399 -0.029495 -0.060062 0.004693 2 C -0.038989 -0.005771 0.003906 -0.002218 0.251861 -0.019185 3 H -0.007955 -0.000195 -0.000082 0.004109 -0.035984 -0.002083 4 H 0.005100 0.000276 -0.000136 -0.000080 -0.035953 -0.002110 5 C -0.042102 0.003524 -0.003228 -0.002977 0.002134 -0.000130 6 H -0.003440 0.000012 -0.000391 0.003294 0.000007 -0.000003 7 H -0.003009 0.000018 0.003155 -0.000422 -0.000078 0.000004 8 H 0.004011 -0.000180 0.000021 0.000014 0.000006 -0.000003 9 C -0.046410 -0.002396 -0.003542 0.003832 -0.002409 0.000177 10 H -0.003549 -0.000409 0.003274 0.000046 0.000195 0.000000 11 H -0.002388 0.002615 -0.000408 0.000030 0.010294 -0.000243 12 H 0.003829 0.000030 0.000046 -0.000202 -0.000689 -0.000026 13 C 4.939524 0.390766 0.390367 0.387622 -0.002454 0.000178 14 H 0.390766 0.467661 -0.021736 -0.021471 0.010322 -0.000244 15 H 0.390367 -0.021736 0.505788 -0.024488 0.000194 0.000000 16 H 0.387622 -0.021471 -0.024488 0.510647 -0.000690 -0.000026 17 O -0.002454 0.010322 0.000194 -0.000690 8.082696 0.299693 18 H 0.000178 -0.000244 0.000000 -0.000026 0.299693 0.356656 Mulliken charges: 1 1 N -0.409822 2 C 0.202675 3 H 0.154381 4 H 0.154392 5 C -0.198798 6 H 0.179945 7 H 0.185004 8 H 0.179937 9 C -0.199532 10 H 0.176656 11 H 0.204718 12 H 0.172502 13 C -0.199496 14 H 0.204738 15 H 0.176656 16 H 0.172473 17 O -0.519082 18 H 0.362653 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409822 2 C 0.511449 5 C 0.346088 9 C 0.354344 13 C 0.354371 17 O -0.156430 Electronic spatial extent (au): = 875.3636 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2726 Y= -6.3268 Z= 1.4897 Tot= 6.8857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9685 YY= -20.4956 ZZ= -26.2408 XY= 4.6202 XZ= 0.6777 YZ= 2.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4002 YY= 5.0727 ZZ= -0.6725 XY= 4.6202 XZ= 0.6777 YZ= 2.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 57.0570 YYY= 86.1352 ZZZ= -7.6816 XYY= 14.5427 XXY= 29.2534 XXZ= -7.6498 XZZ= 20.0957 YZZ= 39.6826 YYZ= -2.2947 XYZ= -0.0784 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.3128 YYYY= -460.6480 ZZZZ= -198.7498 XXXY= -58.7690 XXXZ= 12.5442 YYYX= -61.5599 YYYZ= -6.1799 ZZZX= 10.1236 ZZZY= 3.4827 XXYY= -124.0381 XXZZ= -84.4023 YYZZ= -111.2490 XXYZ= -4.4975 YYXZ= 3.0938 ZZXY= -18.8685 N-N= 2.860303747266D+02 E-N=-1.234273409352D+03 KE= 2.866394142360D+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 7 0.000015285 -0.000055572 -0.000007561 2 6 0.000027442 0.000018176 0.000022555 3 1 0.000009987 0.000023993 -0.000000529 4 1 -0.000023492 0.000023940 -0.000011543 5 6 -0.000023620 -0.000003095 0.000004853 6 1 0.000007682 0.000021872 0.000005327 7 1 0.000016966 0.000035693 -0.000004798 8 1 0.000009485 -0.000054266 -0.000006338 9 6 -0.000001139 0.000023431 -0.000001542 10 1 0.000018587 0.000005764 -0.000010734 11 1 0.000018982 -0.000012311 0.000002367 12 1 -0.000021829 0.000003726 0.000018216 13 6 0.000090434 -0.000024428 0.000019792 14 1 -0.000083113 -0.000015722 -0.000023982 15 1 -0.000053571 0.000024855 0.000009530 16 1 -0.000030083 0.000006211 -0.000018418 17 8 -0.000004105 -0.000047773 -0.000050596 18 1 0.000026101 0.000025507 0.000053401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090434 RMS 0.000029158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107040 RMS 0.000028800 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00287 0.01868 Eigenvalues --- 0.04649 0.04726 0.04862 0.05705 0.05802 Eigenvalues --- 0.05875 0.05880 0.05885 0.05902 0.05905 Eigenvalues --- 0.06407 0.10507 0.13437 0.14300 0.14479 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30285 0.31123 0.31125 0.31736 Eigenvalues --- 0.33948 0.33949 0.34750 0.34751 0.34756 Eigenvalues --- 0.34760 0.34830 0.34837 0.34838 0.35078 Eigenvalues --- 0.35084 0.47898 0.53910 RFO step: Lambda=-4.77612094D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066587 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87399 0.00004 0.00000 0.00014 0.00014 2.87413 R2 2.84629 0.00000 0.00000 0.00001 0.00001 2.84630 R3 2.85774 0.00001 0.00000 0.00003 0.00003 2.85777 R4 2.85778 0.00008 0.00000 0.00025 0.00025 2.85803 R5 2.07417 -0.00002 0.00000 -0.00005 -0.00005 2.07412 R6 2.07417 -0.00002 0.00000 -0.00007 -0.00007 2.07410 R7 2.62048 -0.00003 0.00000 -0.00006 -0.00006 2.62042 R8 2.06073 -0.00001 0.00000 -0.00002 -0.00002 2.06070 R9 2.05952 -0.00002 0.00000 -0.00005 -0.00005 2.05947 R10 2.06067 0.00001 0.00000 0.00003 0.00003 2.06069 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05548 -0.00002 0.00000 -0.00005 -0.00005 2.05543 R13 2.06083 -0.00002 0.00000 -0.00006 -0.00006 2.06076 R14 2.05539 0.00001 0.00000 0.00003 0.00003 2.05542 R15 2.05939 0.00000 0.00000 -0.00001 -0.00001 2.05938 R16 2.06081 -0.00001 0.00000 -0.00002 -0.00002 2.06078 R17 1.82814 0.00006 0.00000 0.00012 0.00012 1.82825 A1 1.89277 0.00002 0.00000 0.00015 0.00015 1.89291 A2 1.91377 -0.00005 0.00000 -0.00041 -0.00041 1.91336 A3 1.91300 0.00003 0.00000 0.00027 0.00027 1.91327 A4 1.91592 0.00002 0.00000 0.00005 0.00005 1.91597 A5 1.91631 -0.00004 0.00000 -0.00023 -0.00023 1.91607 A6 1.91197 0.00002 0.00000 0.00018 0.00018 1.91215 A7 1.85674 0.00002 0.00000 0.00026 0.00026 1.85700 A8 1.85715 -0.00001 0.00000 -0.00008 -0.00008 1.85707 A9 1.85194 0.00002 0.00000 0.00007 0.00007 1.85201 A10 1.91676 0.00001 0.00000 0.00008 0.00008 1.91684 A11 1.98530 -0.00001 0.00000 -0.00004 -0.00004 1.98526 A12 1.98545 -0.00002 0.00000 -0.00025 -0.00025 1.98519 A13 1.90560 -0.00003 0.00000 -0.00016 -0.00016 1.90544 A14 1.89531 -0.00004 0.00000 -0.00031 -0.00031 1.89500 A15 1.90502 0.00009 0.00000 0.00056 0.00056 1.90557 A16 1.91641 0.00003 0.00000 0.00018 0.00018 1.91659 A17 1.92424 -0.00002 0.00000 -0.00008 -0.00008 1.92416 A18 1.91694 -0.00003 0.00000 -0.00020 -0.00020 1.91674 A19 1.89108 0.00003 0.00000 0.00028 0.00028 1.89136 A20 1.89499 0.00001 0.00000 0.00003 0.00003 1.89502 A21 1.89680 -0.00003 0.00000 -0.00025 -0.00025 1.89655 A22 1.93482 -0.00001 0.00000 0.00009 0.00009 1.93491 A23 1.92138 0.00000 0.00000 -0.00002 -0.00002 1.92137 A24 1.92387 0.00000 0.00000 -0.00014 -0.00014 1.92373 A25 1.89434 0.00011 0.00000 0.00069 0.00069 1.89503 A26 1.89108 0.00006 0.00000 0.00031 0.00031 1.89139 A27 1.89634 0.00002 0.00000 0.00017 0.00017 1.89651 A28 1.93554 -0.00008 0.00000 -0.00057 -0.00057 1.93497 A29 1.92398 -0.00005 0.00000 -0.00025 -0.00025 1.92373 A30 1.92162 -0.00004 0.00000 -0.00031 -0.00031 1.92131 A31 1.92840 -0.00002 0.00000 -0.00012 -0.00012 1.92828 D1 -1.02253 0.00001 0.00000 0.00080 0.00080 -1.02172 D2 1.02067 0.00002 0.00000 0.00098 0.00098 1.02165 D3 3.14086 0.00000 0.00000 0.00068 0.00068 3.14154 D4 -3.11440 0.00000 0.00000 0.00090 0.00090 -3.11349 D5 -1.07120 0.00002 0.00000 0.00108 0.00108 -1.07012 D6 1.04899 0.00000 0.00000 0.00078 0.00078 1.04976 D7 1.06936 -0.00001 0.00000 0.00077 0.00077 1.07013 D8 3.11255 0.00000 0.00000 0.00094 0.00094 3.11350 D9 -1.05044 -0.00002 0.00000 0.00064 0.00064 -1.04980 D10 1.05144 0.00002 0.00000 0.00056 0.00056 1.05200 D11 3.14062 0.00002 0.00000 0.00050 0.00050 3.14112 D12 -1.05308 0.00002 0.00000 0.00041 0.00041 -1.05268 D13 -3.14122 -0.00001 0.00000 0.00018 0.00018 -3.14104 D14 -1.05204 -0.00002 0.00000 0.00012 0.00012 -1.05192 D15 1.03744 -0.00002 0.00000 0.00003 0.00003 1.03746 D16 -1.03838 0.00000 0.00000 0.00028 0.00028 -1.03810 D17 1.05080 0.00000 0.00000 0.00023 0.00023 1.05103 D18 3.14028 -0.00001 0.00000 0.00013 0.00013 3.14041 D19 -3.12688 -0.00001 0.00000 -0.00115 -0.00115 -3.12803 D20 -1.02416 0.00001 0.00000 -0.00085 -0.00085 -1.02502 D21 1.06870 -0.00001 0.00000 -0.00115 -0.00115 1.06755 D22 1.07865 -0.00002 0.00000 -0.00111 -0.00111 1.07754 D23 -3.10182 0.00000 0.00000 -0.00081 -0.00081 -3.10263 D24 -1.00896 -0.00002 0.00000 -0.00110 -0.00110 -1.01006 D25 -1.02682 0.00001 0.00000 -0.00096 -0.00096 -1.02778 D26 1.07590 0.00002 0.00000 -0.00067 -0.00067 1.07523 D27 -3.11443 0.00001 0.00000 -0.00096 -0.00096 -3.11539 D28 1.02423 -0.00001 0.00000 0.00015 0.00015 1.02438 D29 3.12744 -0.00002 0.00000 0.00005 0.00005 3.12749 D30 -1.06812 -0.00002 0.00000 -0.00005 -0.00005 -1.06817 D31 3.10165 0.00001 0.00000 0.00035 0.00035 3.10201 D32 -1.07832 0.00000 0.00000 0.00025 0.00025 -1.07807 D33 1.00931 0.00000 0.00000 0.00015 0.00015 1.00946 D34 -1.07630 0.00002 0.00000 0.00038 0.00038 -1.07592 D35 1.02691 0.00001 0.00000 0.00028 0.00028 1.02719 D36 3.11454 0.00001 0.00000 0.00017 0.00017 3.11471 D37 -3.14044 0.00001 0.00000 0.00023 0.00023 -3.14021 D38 1.10762 -0.00002 0.00000 -0.00010 -0.00010 1.10752 D39 -1.10474 0.00000 0.00000 0.00004 0.00004 -1.10470 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.002432 0.000006 NO RMS Displacement 0.000666 0.000004 NO Predicted change in Energy=-2.388039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640979 -1.377321 0.001711 2 6 0 -0.129969 -0.667598 1.246046 3 1 0 -0.501323 -1.241627 2.104686 4 1 0 0.965483 -0.723258 1.206747 5 6 0 -0.130546 -2.794302 0.017471 6 1 0 -0.500902 -3.298477 0.910658 7 1 0 -0.496039 -3.304898 -0.873270 8 1 0 0.959859 -2.782373 0.015619 9 6 0 -0.135626 -0.665110 -1.232923 10 1 0 -0.524437 -1.181282 -2.110436 11 1 0 -0.482074 0.365538 -1.204618 12 1 0 0.954431 -0.696505 -1.232325 13 6 0 -2.153383 -1.378009 0.002415 14 1 0 -2.500352 -0.347573 0.031747 15 1 0 -2.496997 -1.877651 -0.903068 16 1 0 -2.501675 -1.918247 0.883363 17 8 0 -0.625940 0.625771 1.182400 18 1 0 -0.335405 1.137917 1.950056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520924 0.000000 3 H 2.111971 1.097577 0.000000 4 H 2.112020 1.097568 1.796252 0.000000 5 C 1.506196 2.456067 2.627687 2.627713 0.000000 6 H 2.129941 2.677984 2.378305 2.978205 1.090476 7 H 2.121828 3.403067 3.622891 3.623173 1.089823 8 H 2.130034 2.678423 2.978783 2.378817 1.090471 9 C 1.512265 2.478977 3.406720 2.677276 2.469204 10 H 2.124424 3.418398 4.215617 3.665153 2.699069 11 H 2.125567 2.682742 3.678973 3.015887 3.406121 12 H 2.128776 2.705380 3.681306 2.439243 2.672062 13 C 1.512404 2.479014 2.677209 3.406822 2.469409 14 H 2.125688 2.682472 3.015382 3.678828 3.406269 15 H 2.124561 3.418442 3.665219 4.215769 2.699581 16 H 2.128872 2.705670 2.439437 3.681542 2.671983 17 O 2.325217 1.386666 2.086460 2.086408 3.646831 18 H 3.196224 1.948773 2.390328 2.389307 4.386251 6 7 8 9 10 6 H 0.000000 7 H 1.783947 0.000000 8 H 1.789212 1.784039 0.000000 9 C 3.415112 2.688443 2.691049 0.000000 10 H 3.689184 2.457871 3.047414 1.089787 0.000000 11 H 4.230810 3.685388 3.671170 1.087687 1.793029 12 H 3.671597 3.006076 2.430686 1.090509 1.786935 13 C 2.691430 2.688217 3.415360 2.470957 2.675127 14 H 3.671256 3.685390 4.231025 2.700398 3.031214 15 H 3.048401 2.457998 3.689493 2.674908 2.415298 16 H 2.430817 3.005185 3.671771 3.412800 3.662706 17 O 3.935632 4.437659 3.935935 2.782188 3.757461 18 H 4.559531 5.266458 4.559433 3.663629 4.679958 11 12 13 14 15 11 H 0.000000 12 H 1.786687 0.000000 13 C 2.700029 3.412848 0.000000 14 H 2.471957 3.695288 1.087679 0.000000 15 H 3.030304 3.662768 1.089776 1.793050 0.000000 16 H 3.695148 4.232428 1.090519 1.786692 1.786898 17 O 2.405468 3.174411 2.782191 2.405166 3.757280 18 H 3.251161 3.893113 3.664456 3.251706 4.680432 16 17 18 16 H 0.000000 17 O 3.174875 0.000000 18 H 3.894957 0.967471 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): 4.5731344 2.7357498 2.7258116 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 286.0202991796 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= 4.61D-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= -0.000042 -0.000006 0.000142 Rot= 1.000000 -0.000014 0.000005 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218229 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -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 7 -0.000021642 0.000002929 -0.000003738 2 6 0.000007670 0.000011973 0.000014109 3 1 -0.000007261 -0.000002738 -0.000004667 4 1 -0.000000656 -0.000014096 -0.000007347 5 6 -0.000038273 -0.000009643 0.000004366 6 1 0.000005176 0.000003275 0.000001351 7 1 0.000006808 0.000000465 -0.000004237 8 1 0.000001820 0.000005364 -0.000000011 9 6 -0.000005767 0.000008713 0.000001139 10 1 -0.000001370 0.000000424 0.000001552 11 1 0.000002554 0.000001886 0.000002863 12 1 0.000003438 -0.000001734 -0.000001320 13 6 0.000046755 -0.000015902 0.000020936 14 1 0.000005446 0.000004893 -0.000005114 15 1 0.000004690 0.000001480 -0.000013157 16 1 0.000003069 -0.000000376 0.000004612 17 8 -0.000015416 0.000003182 -0.000013052 18 1 0.000002960 -0.000000096 0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046755 RMS 0.000011143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060003 RMS 0.000008509 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.07D-07 DEPred=-2.39D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 4.38D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.00230 0.00250 0.00286 0.01867 Eigenvalues --- 0.04649 0.04726 0.04945 0.05669 0.05765 Eigenvalues --- 0.05816 0.05877 0.05896 0.05902 0.05976 Eigenvalues --- 0.06398 0.10617 0.12804 0.13589 0.14426 Eigenvalues --- 0.15916 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16657 Eigenvalues --- 0.22252 0.30304 0.31121 0.31726 0.33545 Eigenvalues --- 0.33948 0.34079 0.34730 0.34752 0.34758 Eigenvalues --- 0.34781 0.34817 0.34837 0.35008 0.35077 Eigenvalues --- 0.35232 0.48000 0.53785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.34565204D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88099 0.11901 Iteration 1 RMS(Cart)= 0.00032299 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87413 -0.00001 -0.00002 -0.00001 -0.00003 2.87410 R2 2.84630 -0.00001 0.00000 -0.00002 -0.00002 2.84628 R3 2.85777 0.00000 0.00000 0.00001 0.00000 2.85777 R4 2.85803 -0.00006 -0.00003 -0.00012 -0.00015 2.85788 R5 2.07412 0.00000 0.00001 -0.00001 0.00000 2.07412 R6 2.07410 0.00000 0.00001 -0.00001 0.00000 2.07410 R7 2.62042 0.00001 0.00001 0.00000 0.00001 2.62043 R8 2.06070 0.00000 0.00000 -0.00001 -0.00001 2.06069 R9 2.05947 0.00000 0.00001 -0.00001 0.00000 2.05947 R10 2.06069 0.00000 0.00000 0.00001 0.00001 2.06070 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00001 -0.00001 0.00000 2.05543 R13 2.06076 0.00000 0.00001 0.00000 0.00000 2.06077 R14 2.05542 0.00000 0.00000 0.00001 0.00001 2.05542 R15 2.05938 0.00001 0.00000 0.00002 0.00002 2.05940 R16 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R17 1.82825 0.00000 -0.00001 0.00003 0.00001 1.82827 A1 1.89291 0.00001 -0.00002 0.00009 0.00008 1.89299 A2 1.91336 -0.00001 0.00005 -0.00010 -0.00005 1.91331 A3 1.91327 0.00000 -0.00003 0.00000 -0.00003 1.91324 A4 1.91597 0.00001 -0.00001 0.00010 0.00009 1.91606 A5 1.91607 -0.00001 0.00003 -0.00013 -0.00011 1.91597 A6 1.91215 0.00000 -0.00002 0.00004 0.00002 1.91217 A7 1.85700 0.00000 -0.00003 0.00001 -0.00002 1.85697 A8 1.85707 -0.00001 0.00001 -0.00010 -0.00009 1.85698 A9 1.85201 -0.00002 -0.00001 -0.00007 -0.00008 1.85193 A10 1.91684 0.00000 -0.00001 0.00006 0.00005 1.91688 A11 1.98526 0.00001 0.00000 0.00002 0.00003 1.98529 A12 1.98519 0.00002 0.00003 0.00006 0.00009 1.98529 A13 1.90544 0.00000 0.00002 -0.00001 0.00001 1.90545 A14 1.89500 0.00001 0.00004 -0.00002 0.00002 1.89502 A15 1.90557 -0.00001 -0.00007 0.00002 -0.00004 1.90553 A16 1.91659 0.00000 -0.00002 0.00010 0.00008 1.91667 A17 1.92416 0.00000 0.00001 -0.00003 -0.00002 1.92414 A18 1.91674 0.00000 0.00002 -0.00006 -0.00004 1.91670 A19 1.89136 0.00000 -0.00003 0.00004 0.00001 1.89137 A20 1.89502 0.00000 0.00000 0.00000 -0.00001 1.89501 A21 1.89655 0.00000 0.00003 -0.00004 -0.00001 1.89654 A22 1.93491 0.00000 -0.00001 0.00003 0.00002 1.93493 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.92373 0.00000 0.00002 -0.00003 -0.00001 1.92372 A25 1.89503 -0.00001 -0.00008 0.00008 0.00000 1.89502 A26 1.89139 -0.00001 -0.00004 0.00000 -0.00004 1.89135 A27 1.89651 0.00000 -0.00002 0.00004 0.00002 1.89652 A28 1.93497 0.00000 0.00007 -0.00012 -0.00006 1.93491 A29 1.92373 0.00001 0.00003 0.00000 0.00003 1.92376 A30 1.92131 0.00001 0.00004 0.00001 0.00005 1.92136 A31 1.92828 0.00000 0.00001 -0.00004 -0.00003 1.92825 D1 -1.02172 0.00000 -0.00010 -0.00039 -0.00049 -1.02221 D2 1.02165 0.00000 -0.00012 -0.00037 -0.00049 1.02116 D3 3.14154 0.00001 -0.00008 -0.00038 -0.00046 3.14107 D4 -3.11349 0.00000 -0.00011 -0.00050 -0.00061 -3.11411 D5 -1.07012 -0.00001 -0.00013 -0.00049 -0.00061 -1.07074 D6 1.04976 0.00000 -0.00009 -0.00050 -0.00059 1.04917 D7 1.07013 -0.00001 -0.00009 -0.00050 -0.00059 1.06954 D8 3.11350 -0.00001 -0.00011 -0.00048 -0.00059 3.11291 D9 -1.04980 0.00000 -0.00008 -0.00049 -0.00056 -1.05037 D10 1.05200 0.00000 -0.00007 0.00009 0.00003 1.05203 D11 3.14112 0.00000 -0.00006 0.00020 0.00014 3.14126 D12 -1.05268 0.00000 -0.00005 0.00013 0.00008 -1.05260 D13 -3.14104 0.00000 -0.00002 0.00008 0.00006 -3.14098 D14 -1.05192 0.00000 -0.00001 0.00019 0.00018 -1.05174 D15 1.03746 0.00000 0.00000 0.00012 0.00011 1.03758 D16 -1.03810 0.00000 -0.00003 0.00011 0.00008 -1.03802 D17 1.05103 0.00001 -0.00003 0.00022 0.00019 1.05122 D18 3.14041 0.00000 -0.00002 0.00014 0.00013 3.14054 D19 -3.12803 0.00001 0.00014 0.00044 0.00057 -3.12746 D20 -1.02502 0.00001 0.00010 0.00049 0.00060 -1.02442 D21 1.06755 0.00001 0.00014 0.00043 0.00057 1.06812 D22 1.07754 0.00000 0.00013 0.00033 0.00046 1.07800 D23 -3.10263 0.00000 0.00010 0.00038 0.00048 -3.10215 D24 -1.01006 0.00000 0.00013 0.00032 0.00046 -1.00961 D25 -1.02778 0.00000 0.00011 0.00040 0.00052 -1.02727 D26 1.07523 0.00000 0.00008 0.00046 0.00054 1.07577 D27 -3.11539 0.00000 0.00011 0.00040 0.00052 -3.11487 D28 1.02438 0.00000 -0.00002 0.00003 0.00001 1.02439 D29 3.12749 -0.00001 -0.00001 -0.00007 -0.00008 3.12741 D30 -1.06817 0.00000 0.00001 -0.00004 -0.00003 -1.06820 D31 3.10201 0.00000 -0.00004 0.00006 0.00002 3.10203 D32 -1.07807 0.00000 -0.00003 -0.00004 -0.00007 -1.07814 D33 1.00946 0.00000 -0.00002 0.00000 -0.00002 1.00943 D34 -1.07592 0.00001 -0.00005 0.00012 0.00008 -1.07584 D35 1.02719 0.00000 -0.00003 0.00002 -0.00001 1.02718 D36 3.11471 0.00000 -0.00002 0.00006 0.00004 3.11475 D37 -3.14021 0.00000 -0.00003 0.00008 0.00006 -3.14015 D38 1.10752 0.00001 0.00001 0.00011 0.00012 1.10764 D39 -1.10470 -0.00001 -0.00001 -0.00004 -0.00005 -1.10474 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001056 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-2.143728D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640977 -1.377348 0.001744 2 6 0 -0.130072 -0.667587 1.246084 3 1 0 -0.501882 -1.241347 2.104704 4 1 0 0.965363 -0.723688 1.207021 5 6 0 -0.130535 -2.794315 0.017458 6 1 0 -0.500933 -3.298548 0.910590 7 1 0 -0.495866 -3.304848 -0.873385 8 1 0 0.959872 -2.782327 0.015722 9 6 0 -0.135697 -0.664978 -1.232829 10 1 0 -0.524880 -1.180790 -2.110387 11 1 0 -0.481793 0.365778 -1.204154 12 1 0 0.954352 -0.696724 -1.232495 13 6 0 -2.153300 -1.378209 0.002474 14 1 0 -2.500384 -0.347807 0.031818 15 1 0 -2.496839 -1.877812 -0.903072 16 1 0 -2.501534 -1.918528 0.883399 17 8 0 -0.625646 0.625919 1.181989 18 1 0 -0.335127 1.138155 1.949599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520910 0.000000 3 H 2.111939 1.097575 0.000000 4 H 2.111940 1.097566 1.796277 0.000000 5 C 1.506185 2.456114 2.627966 2.627460 0.000000 6 H 2.129935 2.678068 2.378652 2.977884 1.090472 7 H 2.121831 3.403102 3.623133 3.622936 1.089822 8 H 2.129995 2.678413 2.979126 2.378490 1.090475 9 C 1.512267 2.478921 3.406674 2.677434 2.469276 10 H 2.124432 3.418354 4.215589 3.665373 2.699388 11 H 2.125563 2.682390 3.678560 3.015786 3.406157 12 H 2.128772 2.705583 3.681594 2.439690 2.671938 13 C 1.512324 2.478911 2.676805 3.406669 2.469242 14 H 2.125618 2.682364 3.014843 3.678829 3.406140 15 H 2.124472 3.418348 3.664923 4.215606 2.699397 16 H 2.128817 2.705591 2.439010 3.681269 2.671795 17 O 2.325143 1.386672 2.086481 2.086474 3.646816 18 H 3.196160 1.948765 2.390375 2.389384 4.386268 6 7 8 9 10 6 H 0.000000 7 H 1.783994 0.000000 8 H 1.789197 1.784016 0.000000 9 C 3.415163 2.688464 2.691156 0.000000 10 H 3.689413 2.458177 3.047908 1.089786 0.000000 11 H 4.230815 3.685526 3.671112 1.087687 1.793039 12 H 3.671533 3.005728 2.430599 1.090511 1.786936 13 C 2.691225 2.688151 3.415196 2.470910 2.674865 14 H 3.671092 3.685319 4.230900 2.700310 3.030762 15 H 3.048196 2.457886 3.689333 2.674827 2.414968 16 H 2.430555 3.005142 3.671559 3.412770 3.662536 17 O 3.935816 4.437605 3.935757 2.781692 3.756872 18 H 4.559755 5.266436 4.559285 3.663183 4.679423 11 12 13 14 15 11 H 0.000000 12 H 1.786680 0.000000 13 C 2.700255 3.412780 0.000000 14 H 2.472153 3.695325 1.087684 0.000000 15 H 3.030637 3.662541 1.089787 1.793028 0.000000 16 H 3.695306 4.232370 1.090523 1.786717 1.786941 17 O 2.404589 3.174195 2.782358 2.405344 3.757328 18 H 3.250267 3.892975 3.664579 3.251815 4.680469 16 17 18 16 H 0.000000 17 O 3.175267 0.000000 18 H 3.895307 0.967477 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): 4.5734150 2.7358379 2.7259428 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 286.0251475822 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= 4.61D-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= 0.000066 -0.000005 -0.000180 Rot= 1.000000 0.000022 -0.000011 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218243 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000018187 -0.000002701 -0.000005258 2 6 0.000007578 0.000000573 -0.000002622 3 1 -0.000001121 0.000000276 -0.000000015 4 1 0.000001476 0.000000454 0.000003045 5 6 -0.000005755 0.000000135 -0.000000169 6 1 0.000000753 0.000000905 0.000000657 7 1 0.000000690 -0.000000967 -0.000000848 8 1 0.000000907 0.000001049 0.000000124 9 6 0.000002805 0.000000119 -0.000005629 10 1 0.000000439 -0.000002449 0.000001774 11 1 -0.000000453 -0.000002921 0.000000242 12 1 0.000003316 -0.000001059 -0.000000503 13 6 0.000013162 -0.000003211 0.000002232 14 1 0.000001329 0.000003622 -0.000001787 15 1 -0.000001658 0.000001680 -0.000002171 16 1 0.000000225 0.000001018 -0.000000444 17 8 -0.000004510 0.000003915 0.000013720 18 1 -0.000000995 -0.000000437 -0.000002348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018187 RMS 0.000004306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013109 RMS 0.000003420 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-08 DEPred=-2.14D-08 R= 6.42D-01 Trust test= 6.42D-01 RLast= 2.36D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00220 0.00230 0.00284 0.00394 0.01862 Eigenvalues --- 0.04631 0.04738 0.04817 0.05366 0.05808 Eigenvalues --- 0.05855 0.05881 0.05894 0.05909 0.05985 Eigenvalues --- 0.06430 0.10733 0.13041 0.13837 0.14482 Eigenvalues --- 0.15910 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16180 0.16666 Eigenvalues --- 0.23229 0.29450 0.31085 0.31718 0.32008 Eigenvalues --- 0.33951 0.33976 0.34711 0.34757 0.34769 Eigenvalues --- 0.34779 0.34808 0.34837 0.34858 0.35078 Eigenvalues --- 0.35170 0.47934 0.53842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.76411428D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69215 0.26818 0.03967 Iteration 1 RMS(Cart)= 0.00025703 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87410 0.00001 0.00000 0.00002 0.00002 2.87413 R2 2.84628 0.00000 0.00001 -0.00002 -0.00001 2.84627 R3 2.85777 0.00000 0.00000 0.00001 0.00001 2.85778 R4 2.85788 -0.00001 0.00004 -0.00011 -0.00007 2.85781 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.62043 0.00000 0.00000 0.00001 0.00001 2.62044 R8 2.06069 0.00000 0.00000 -0.00001 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06070 0.00000 0.00000 0.00001 0.00001 2.06070 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 -0.00001 -0.00001 2.05542 R13 2.06077 0.00000 0.00000 0.00000 0.00001 2.06077 R14 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R15 2.05940 0.00000 -0.00001 0.00002 0.00001 2.05941 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82827 0.00000 -0.00001 0.00001 0.00000 1.82827 A1 1.89299 0.00000 -0.00003 0.00003 0.00000 1.89299 A2 1.91331 0.00001 0.00003 -0.00001 0.00003 1.91333 A3 1.91324 0.00000 0.00000 -0.00001 -0.00002 1.91323 A4 1.91606 0.00000 -0.00003 0.00003 0.00000 1.91606 A5 1.91597 0.00000 0.00004 -0.00007 -0.00003 1.91594 A6 1.91217 0.00000 -0.00001 0.00002 0.00001 1.91218 A7 1.85697 0.00000 0.00000 -0.00003 -0.00003 1.85694 A8 1.85698 0.00000 0.00003 -0.00003 0.00000 1.85698 A9 1.85193 0.00001 0.00002 0.00000 0.00002 1.85195 A10 1.91688 0.00000 -0.00002 0.00002 0.00000 1.91689 A11 1.98529 -0.00001 -0.00001 -0.00004 -0.00005 1.98524 A12 1.98529 0.00000 -0.00002 0.00007 0.00005 1.98534 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89502 0.00000 0.00001 0.00001 0.00002 1.89504 A15 1.90553 0.00000 -0.00001 -0.00002 -0.00002 1.90551 A16 1.91667 0.00000 -0.00003 0.00007 0.00004 1.91670 A17 1.92414 0.00000 0.00001 -0.00002 -0.00001 1.92413 A18 1.91670 0.00000 0.00002 -0.00004 -0.00002 1.91668 A19 1.89137 0.00000 -0.00001 0.00000 -0.00002 1.89135 A20 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A21 1.89654 0.00000 0.00001 -0.00001 0.00000 1.89655 A22 1.93493 0.00000 -0.00001 0.00002 0.00001 1.93494 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.92372 0.00000 0.00001 0.00000 0.00001 1.92373 A25 1.89502 0.00000 -0.00003 0.00001 -0.00001 1.89501 A26 1.89135 0.00000 0.00000 0.00001 0.00000 1.89136 A27 1.89652 0.00000 -0.00001 0.00002 0.00001 1.89653 A28 1.93491 0.00000 0.00004 -0.00007 -0.00003 1.93488 A29 1.92376 0.00000 0.00000 0.00001 0.00001 1.92377 A30 1.92136 0.00000 0.00000 0.00002 0.00002 1.92138 A31 1.92825 0.00000 0.00001 -0.00001 0.00000 1.92825 D1 -1.02221 0.00000 0.00012 0.00043 0.00055 -1.02166 D2 1.02116 0.00000 0.00011 0.00043 0.00054 1.02170 D3 3.14107 0.00000 0.00012 0.00050 0.00061 -3.14150 D4 -3.11411 0.00000 0.00015 0.00038 0.00053 -3.11358 D5 -1.07074 0.00000 0.00015 0.00037 0.00052 -1.07022 D6 1.04917 0.00001 0.00015 0.00044 0.00059 1.04977 D7 1.06954 0.00000 0.00015 0.00036 0.00051 1.07005 D8 3.11291 0.00000 0.00014 0.00036 0.00050 3.11341 D9 -1.05037 0.00001 0.00015 0.00042 0.00057 -1.04979 D10 1.05203 0.00000 -0.00003 -0.00004 -0.00007 1.05196 D11 3.14126 0.00000 -0.00006 0.00005 -0.00001 3.14125 D12 -1.05260 0.00000 -0.00004 0.00000 -0.00004 -1.05264 D13 -3.14098 0.00000 -0.00003 -0.00001 -0.00003 -3.14101 D14 -1.05174 0.00000 -0.00006 0.00008 0.00002 -1.05172 D15 1.03758 0.00000 -0.00004 0.00003 0.00000 1.03757 D16 -1.03802 0.00000 -0.00004 0.00000 -0.00004 -1.03805 D17 1.05122 0.00000 -0.00007 0.00009 0.00002 1.05124 D18 3.14054 0.00000 -0.00004 0.00004 -0.00001 3.14053 D19 -3.12746 0.00000 -0.00013 0.00015 0.00001 -3.12744 D20 -1.02442 0.00000 -0.00015 0.00016 0.00001 -1.02441 D21 1.06812 0.00000 -0.00013 0.00016 0.00003 1.06815 D22 1.07800 0.00000 -0.00010 0.00009 -0.00001 1.07799 D23 -3.10215 0.00000 -0.00012 0.00011 -0.00001 -3.10216 D24 -1.00961 0.00000 -0.00010 0.00010 0.00000 -1.00961 D25 -1.02727 0.00000 -0.00012 0.00014 0.00002 -1.02725 D26 1.07577 0.00000 -0.00014 0.00016 0.00002 1.07579 D27 -3.11487 0.00000 -0.00012 0.00015 0.00003 -3.11484 D28 1.02439 0.00000 -0.00001 0.00005 0.00004 1.02443 D29 3.12741 0.00000 0.00002 -0.00003 -0.00001 3.12740 D30 -1.06820 0.00000 0.00001 0.00002 0.00003 -1.06818 D31 3.10203 0.00000 -0.00002 0.00004 0.00002 3.10205 D32 -1.07814 0.00000 0.00001 -0.00004 -0.00003 -1.07817 D33 1.00943 0.00000 0.00000 0.00001 0.00001 1.00944 D34 -1.07584 0.00000 -0.00004 0.00005 0.00001 -1.07583 D35 1.02718 0.00000 -0.00001 -0.00003 -0.00003 1.02714 D36 3.11475 0.00000 -0.00002 0.00002 0.00000 3.11475 D37 -3.14015 0.00000 -0.00003 0.00001 -0.00001 -3.14016 D38 1.10764 0.00000 -0.00003 0.00007 0.00004 1.10768 D39 -1.10474 0.00000 0.00001 0.00002 0.00003 -1.10472 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000919 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-7.677126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640940 -1.377326 0.001713 2 6 0 -0.129990 -0.667544 1.246037 3 1 0 -0.501396 -1.241583 2.104644 4 1 0 0.965456 -0.723247 1.206707 5 6 0 -0.130622 -2.794331 0.017494 6 1 0 -0.501017 -3.298473 0.910676 7 1 0 -0.495989 -3.304889 -0.873321 8 1 0 0.959789 -2.782410 0.015729 9 6 0 -0.135623 -0.665062 -1.232912 10 1 0 -0.524870 -1.180905 -2.110422 11 1 0 -0.481639 0.365719 -1.204284 12 1 0 0.954426 -0.696901 -1.232603 13 6 0 -2.153225 -1.378100 0.002469 14 1 0 -2.500234 -0.347666 0.031746 15 1 0 -2.496814 -1.877710 -0.903060 16 1 0 -2.501484 -1.918344 0.883431 17 8 0 -0.626109 0.625776 1.182306 18 1 0 -0.335596 1.137992 1.949932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520922 0.000000 3 H 2.111923 1.097575 0.000000 4 H 2.111952 1.097567 1.796279 0.000000 5 C 1.506179 2.456123 2.627679 2.627738 0.000000 6 H 2.129929 2.678044 2.378310 2.978250 1.090470 7 H 2.121837 3.403119 3.622918 3.623150 1.089823 8 H 2.129975 2.678420 2.978721 2.378784 1.090478 9 C 1.512270 2.478956 3.406677 2.677219 2.469276 10 H 2.124421 3.418375 4.215568 3.665224 2.699370 11 H 2.125561 2.682417 3.678698 3.015429 3.406152 12 H 2.128780 2.705637 3.681483 2.439477 2.671943 13 C 1.512286 2.478877 2.676998 3.406640 2.469182 14 H 2.125577 2.682328 3.015187 3.678669 3.406088 15 H 2.124445 3.418329 3.665056 4.215592 2.699348 16 H 2.128791 2.705544 2.439205 3.681364 2.671739 17 O 2.325175 1.386677 2.086454 2.086513 3.646838 18 H 3.196188 1.948770 2.390356 2.389421 4.386285 6 7 8 9 10 6 H 0.000000 7 H 1.784015 0.000000 8 H 1.789191 1.784008 0.000000 9 C 3.415162 2.688467 2.691133 0.000000 10 H 3.689403 2.458162 3.047877 1.089785 0.000000 11 H 4.230808 3.685526 3.671086 1.087684 1.793043 12 H 3.671530 3.005726 2.430579 1.090514 1.786937 13 C 2.691183 2.688114 3.415132 2.470892 2.674833 14 H 3.671056 3.685283 4.230839 2.700275 3.030715 15 H 3.048182 2.457850 3.689277 2.674797 2.414917 16 H 2.430508 3.005111 3.671503 3.412758 3.662509 17 O 3.935628 4.437641 3.935951 2.782106 3.757180 18 H 4.559566 5.266467 4.559465 3.663535 4.679699 11 12 13 14 15 11 H 0.000000 12 H 1.786686 0.000000 13 C 2.700251 3.412760 0.000000 14 H 2.472128 3.695297 1.087688 0.000000 15 H 3.030617 3.662508 1.089792 1.793016 0.000000 16 H 3.695304 4.232356 1.090524 1.786728 1.786959 17 O 2.405060 3.174799 2.782016 2.404937 3.757090 18 H 3.250664 3.893523 3.664301 3.251504 4.680265 16 17 18 16 H 0.000000 17 O 3.174729 0.000000 18 H 3.894828 0.967478 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): 4.5734871 2.7358125 2.7259195 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 286.0252767479 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= 4.61D-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= -0.000133 0.000025 0.000154 Rot= 1.000000 -0.000015 0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218246 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -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 7 -0.000008238 -0.000001165 -0.000002892 2 6 -0.000002184 -0.000003575 0.000001717 3 1 0.000000386 -0.000000304 0.000001365 4 1 0.000000427 0.000003043 0.000003026 5 6 0.000009338 0.000002530 -0.000000367 6 1 -0.000001479 -0.000000796 -0.000001278 7 1 -0.000000867 -0.000000440 0.000000308 8 1 0.000000798 -0.000001041 0.000001118 9 6 0.000004360 -0.000003792 0.000001015 10 1 0.000000346 0.000000791 -0.000000214 11 1 -0.000002622 0.000001468 0.000001052 12 1 0.000000830 -0.000001300 -0.000000378 13 6 -0.000006094 0.000004866 -0.000005566 14 1 -0.000001410 -0.000002198 0.000000642 15 1 -0.000000504 -0.000000625 0.000001861 16 1 -0.000001073 0.000002007 -0.000001229 17 8 0.000007611 0.000001416 0.000003431 18 1 0.000000373 -0.000000887 -0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009338 RMS 0.000002932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009027 RMS 0.000002263 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= -3.20D-09 DEPred=-7.68D-09 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00217 0.00244 0.00282 0.00551 0.01838 Eigenvalues --- 0.04672 0.04729 0.05118 0.05502 0.05812 Eigenvalues --- 0.05879 0.05890 0.05903 0.05905 0.06355 Eigenvalues --- 0.06516 0.10929 0.13233 0.13820 0.14584 Eigenvalues --- 0.15887 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.16207 0.16901 Eigenvalues --- 0.23064 0.27726 0.31156 0.31734 0.33527 Eigenvalues --- 0.33952 0.33971 0.34692 0.34757 0.34765 Eigenvalues --- 0.34782 0.34831 0.34837 0.35058 0.35085 Eigenvalues --- 0.35201 0.47964 0.53924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.19106370D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.55342 0.32439 0.10786 0.01432 Iteration 1 RMS(Cart)= 0.00010856 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87413 0.00001 -0.00001 0.00002 0.00002 2.87414 R2 2.84627 0.00000 0.00001 0.00000 0.00000 2.84627 R3 2.85778 0.00000 0.00000 0.00000 0.00000 2.85777 R4 2.85781 0.00001 0.00005 -0.00003 0.00002 2.85782 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06070 0.00000 0.00000 0.00001 0.00000 2.06071 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05542 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05941 0.00000 -0.00001 0.00000 0.00000 2.05941 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82827 0.00000 0.00000 0.00000 -0.00001 1.82826 A1 1.89299 0.00000 -0.00001 -0.00001 -0.00003 1.89297 A2 1.91333 0.00000 0.00000 0.00000 0.00000 1.91334 A3 1.91323 0.00000 0.00001 0.00001 0.00002 1.91325 A4 1.91606 0.00000 -0.00001 -0.00001 -0.00002 1.91604 A5 1.91594 0.00000 0.00003 0.00000 0.00003 1.91597 A6 1.91218 0.00000 -0.00001 0.00001 0.00000 1.91218 A7 1.85694 0.00000 0.00001 -0.00001 0.00001 1.85695 A8 1.85698 0.00000 0.00001 0.00000 0.00001 1.85700 A9 1.85195 0.00000 0.00000 0.00002 0.00002 1.85197 A10 1.91689 0.00000 -0.00001 0.00000 -0.00001 1.91688 A11 1.98524 0.00000 0.00002 -0.00001 0.00001 1.98525 A12 1.98534 -0.00001 -0.00003 0.00000 -0.00004 1.98530 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89504 0.00000 0.00000 0.00001 0.00000 1.89504 A15 1.90551 0.00000 0.00001 -0.00001 0.00000 1.90551 A16 1.91670 0.00000 -0.00003 0.00002 -0.00001 1.91669 A17 1.92413 0.00000 0.00001 -0.00001 0.00000 1.92413 A18 1.91668 0.00000 0.00002 -0.00001 0.00001 1.91669 A19 1.89135 0.00000 0.00000 -0.00001 0.00000 1.89134 A20 1.89501 0.00000 0.00000 -0.00001 -0.00001 1.89500 A21 1.89655 0.00000 0.00000 0.00001 0.00001 1.89656 A22 1.93494 0.00000 -0.00001 0.00000 -0.00001 1.93493 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.92373 0.00000 0.00000 0.00001 0.00001 1.92374 A25 1.89501 0.00000 0.00000 0.00001 0.00000 1.89501 A26 1.89136 0.00000 0.00000 0.00001 0.00001 1.89136 A27 1.89653 0.00000 -0.00001 0.00001 0.00000 1.89653 A28 1.93488 0.00000 0.00003 -0.00002 0.00001 1.93489 A29 1.92377 0.00000 -0.00001 0.00000 -0.00001 1.92376 A30 1.92138 0.00000 -0.00001 0.00000 -0.00001 1.92137 A31 1.92825 0.00000 0.00001 0.00000 0.00001 1.92826 D1 -1.02166 0.00000 -0.00020 -0.00002 -0.00022 -1.02188 D2 1.02170 0.00000 -0.00020 -0.00003 -0.00022 1.02148 D3 -3.14150 -0.00001 -0.00023 -0.00002 -0.00025 3.14144 D4 -3.11358 0.00000 -0.00018 0.00000 -0.00018 -3.11375 D5 -1.07022 0.00000 -0.00017 0.00000 -0.00018 -1.07039 D6 1.04977 0.00000 -0.00020 0.00000 -0.00020 1.04956 D7 1.07005 0.00000 -0.00017 -0.00002 -0.00019 1.06986 D8 3.11341 0.00000 -0.00016 -0.00002 -0.00019 3.11322 D9 -1.04979 0.00000 -0.00020 -0.00002 -0.00021 -1.05001 D10 1.05196 0.00000 0.00002 0.00005 0.00007 1.05203 D11 3.14125 0.00000 -0.00002 0.00008 0.00006 3.14131 D12 -1.05264 0.00000 0.00000 0.00007 0.00007 -1.05257 D13 -3.14101 0.00000 0.00000 0.00004 0.00004 -3.14097 D14 -1.05172 0.00000 -0.00003 0.00007 0.00003 -1.05169 D15 1.03757 0.00000 -0.00001 0.00005 0.00004 1.03761 D16 -1.03805 0.00000 0.00000 0.00004 0.00004 -1.03801 D17 1.05124 0.00000 -0.00003 0.00007 0.00003 1.05127 D18 3.14053 0.00000 -0.00001 0.00006 0.00004 3.14058 D19 -3.12744 0.00000 -0.00006 0.00000 -0.00006 -3.12750 D20 -1.02441 0.00000 -0.00007 0.00000 -0.00007 -1.02448 D21 1.06815 0.00000 -0.00006 0.00001 -0.00006 1.06809 D22 1.07799 0.00000 -0.00004 0.00003 -0.00001 1.07798 D23 -3.10216 0.00000 -0.00004 0.00002 -0.00003 -3.10219 D24 -1.00961 0.00000 -0.00004 0.00003 -0.00001 -1.00962 D25 -1.02725 0.00000 -0.00006 0.00003 -0.00003 -1.02728 D26 1.07579 0.00000 -0.00006 0.00002 -0.00005 1.07574 D27 -3.11484 0.00000 -0.00006 0.00003 -0.00003 -3.11487 D28 1.02443 0.00000 -0.00002 0.00011 0.00009 1.02452 D29 3.12740 0.00000 0.00001 0.00010 0.00011 3.12751 D30 -1.06818 0.00000 -0.00001 0.00011 0.00010 -1.06807 D31 3.10205 0.00000 -0.00002 0.00011 0.00009 3.10214 D32 -1.07817 0.00000 0.00002 0.00009 0.00011 -1.07806 D33 1.00944 0.00000 0.00000 0.00010 0.00010 1.00954 D34 -1.07583 0.00000 -0.00002 0.00010 0.00008 -1.07575 D35 1.02714 0.00000 0.00001 0.00008 0.00009 1.02724 D36 3.11475 0.00000 -0.00001 0.00009 0.00009 3.11484 D37 -3.14016 0.00000 0.00000 0.00004 0.00003 -3.14013 D38 1.10768 0.00000 -0.00003 0.00004 0.00001 1.10769 D39 -1.10472 0.00000 -0.00001 0.00005 0.00004 -1.10467 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000109 0.000004 NO Predicted change in Energy=-2.569387D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640974 -1.377329 0.001718 2 6 0 -0.130021 -0.667569 1.246064 3 1 0 -0.501575 -1.241518 2.104669 4 1 0 0.965422 -0.723422 1.206839 5 6 0 -0.130581 -2.794309 0.017471 6 1 0 -0.500996 -3.298507 0.910614 7 1 0 -0.495884 -3.304858 -0.873376 8 1 0 0.959830 -2.782333 0.015762 9 6 0 -0.135663 -0.665041 -1.232894 10 1 0 -0.524868 -1.180905 -2.110410 11 1 0 -0.481749 0.365719 -1.204270 12 1 0 0.954389 -0.696821 -1.232568 13 6 0 -2.153268 -1.378132 0.002457 14 1 0 -2.500302 -0.347707 0.031662 15 1 0 -2.496842 -1.877823 -0.903032 16 1 0 -2.501523 -1.918316 0.883456 17 8 0 -0.625913 0.625833 1.182250 18 1 0 -0.335358 1.138036 1.949867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520930 0.000000 3 H 2.111938 1.097576 0.000000 4 H 2.111970 1.097567 1.796275 0.000000 5 C 1.506182 2.456107 2.627774 2.627621 0.000000 6 H 2.129932 2.678056 2.378440 2.978119 1.090470 7 H 2.121841 3.403112 3.623004 3.623054 1.089823 8 H 2.129978 2.678366 2.978817 2.378615 1.090479 9 C 1.512269 2.478965 3.406691 2.677330 2.469255 10 H 2.124417 3.418382 4.215580 3.665297 2.699336 11 H 2.125553 2.682449 3.678680 3.015623 3.406134 12 H 2.128787 2.705627 3.681532 2.439577 2.671931 13 C 1.512295 2.478908 2.676948 3.406671 2.469219 14 H 2.125587 2.682409 3.015157 3.678784 3.406118 15 H 2.124456 3.418357 3.665002 4.215622 2.699345 16 H 2.128796 2.705526 2.439100 3.681312 2.671827 17 O 2.325197 1.386676 2.086460 2.086490 3.646839 18 H 3.196208 1.948771 2.390369 2.389381 4.386276 6 7 8 9 10 6 H 0.000000 7 H 1.784008 0.000000 8 H 1.789192 1.784013 0.000000 9 C 3.415148 2.688428 2.691128 0.000000 10 H 3.689362 2.458103 3.047870 1.089785 0.000000 11 H 4.230798 3.685488 3.671084 1.087686 1.793041 12 H 3.671531 3.005688 2.430579 1.090515 1.786937 13 C 2.691206 2.688174 3.415163 2.470895 2.674845 14 H 3.671104 3.685312 4.230860 2.700245 3.030682 15 H 3.048123 2.457873 3.689296 2.674849 2.414982 16 H 2.430591 3.005253 3.671564 3.412760 3.662537 17 O 3.935713 4.437662 3.935845 2.782018 3.757144 18 H 4.559648 5.266476 4.559338 3.663458 4.679663 11 12 13 14 15 11 H 0.000000 12 H 1.786696 0.000000 13 C 2.700219 3.412770 0.000000 14 H 2.472057 3.695274 1.087686 0.000000 15 H 3.030647 3.662561 1.089791 1.793019 0.000000 16 H 3.695254 4.232367 1.090523 1.786720 1.786953 17 O 2.404979 3.174605 2.782194 2.405197 3.757269 18 H 3.250613 3.893332 3.664465 3.251757 4.680432 16 17 18 16 H 0.000000 17 O 3.174884 0.000000 18 H 3.894969 0.967475 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): 4.5734254 2.7357957 2.7258846 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 286.0242117430 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= 4.61D-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= 0.000052 -0.000007 -0.000035 Rot= 1.000000 0.000002 -0.000007 0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218249 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -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 7 -0.000002477 0.000000034 -0.000000738 2 6 0.000000904 0.000000732 0.000001985 3 1 -0.000000663 -0.000000902 -0.000000291 4 1 -0.000000258 0.000000143 0.000000504 5 6 0.000003013 0.000000084 0.000000836 6 1 -0.000001013 -0.000000637 -0.000000222 7 1 -0.000000684 -0.000000093 0.000000304 8 1 -0.000000504 -0.000000727 0.000000466 9 6 0.000001575 0.000000192 0.000000500 10 1 0.000000315 0.000000164 -0.000000215 11 1 0.000000380 0.000000440 -0.000000159 12 1 -0.000000107 -0.000000556 0.000000344 13 6 0.000000962 0.000002190 -0.000001369 14 1 -0.000000460 0.000000425 0.000000361 15 1 -0.000000252 0.000000473 0.000000271 16 1 -0.000000910 0.000000812 -0.000000744 17 8 -0.000000775 -0.000002395 -0.000000683 18 1 0.000000954 -0.000000379 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003013 RMS 0.000000962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004153 RMS 0.000000764 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= -2.54D-09 DEPred=-2.57D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 7.12D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00217 0.00252 0.00278 0.00600 0.01735 Eigenvalues --- 0.04614 0.04808 0.05106 0.05520 0.05815 Eigenvalues --- 0.05856 0.05880 0.05894 0.05904 0.06312 Eigenvalues --- 0.06466 0.11107 0.13032 0.13797 0.14592 Eigenvalues --- 0.15558 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.16206 0.16513 Eigenvalues --- 0.24753 0.28775 0.31187 0.31753 0.33915 Eigenvalues --- 0.33973 0.34116 0.34726 0.34757 0.34779 Eigenvalues --- 0.34802 0.34833 0.34877 0.35015 0.35167 Eigenvalues --- 0.35397 0.48187 0.53773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.25077705D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.78014 0.09517 0.07723 0.04296 0.00450 Iteration 1 RMS(Cart)= 0.00001624 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 2.87414 0.00000 -0.00001 0.00000 0.00000 2.87414 R2 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R3 2.85777 0.00000 0.00000 0.00000 0.00000 2.85778 R4 2.85782 0.00000 0.00001 -0.00001 0.00000 2.85782 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.62044 0.00000 0.00000 0.00000 0.00000 2.62043 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05941 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.89297 0.00000 0.00000 -0.00001 -0.00001 1.89296 A2 1.91334 0.00000 0.00000 0.00000 0.00000 1.91333 A3 1.91325 0.00000 0.00000 0.00000 0.00000 1.91324 A4 1.91604 0.00000 0.00000 0.00000 0.00000 1.91603 A5 1.91597 0.00000 0.00000 0.00002 0.00002 1.91599 A6 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A7 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A8 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A9 1.85197 0.00000 0.00000 -0.00001 -0.00001 1.85195 A10 1.91688 0.00000 0.00000 0.00000 0.00000 1.91688 A11 1.98525 0.00000 0.00000 0.00001 0.00001 1.98526 A12 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A15 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91669 0.00000 -0.00001 0.00000 -0.00001 1.91669 A17 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A18 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A19 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A20 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A21 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A22 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.92374 0.00000 0.00000 0.00001 0.00000 1.92374 A25 1.89501 0.00000 0.00000 0.00001 0.00000 1.89502 A26 1.89136 0.00000 0.00000 0.00001 0.00000 1.89137 A27 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A28 1.93489 0.00000 0.00001 -0.00001 0.00000 1.93489 A29 1.92376 0.00000 0.00000 -0.00001 -0.00001 1.92376 A30 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A31 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 D1 -1.02188 0.00000 0.00000 0.00001 0.00001 -1.02187 D2 1.02148 0.00000 0.00000 0.00002 0.00002 1.02150 D3 3.14144 0.00000 0.00000 0.00001 0.00001 3.14145 D4 -3.11375 0.00000 0.00000 0.00002 0.00002 -3.11373 D5 -1.07039 0.00000 0.00000 0.00003 0.00003 -1.07037 D6 1.04956 0.00000 -0.00001 0.00002 0.00002 1.04958 D7 1.06986 0.00000 0.00000 0.00003 0.00003 1.06989 D8 3.11322 0.00000 0.00000 0.00003 0.00003 3.11326 D9 -1.05001 0.00000 0.00000 0.00003 0.00002 -1.04998 D10 1.05203 0.00000 -0.00001 0.00004 0.00002 1.05206 D11 3.14131 0.00000 -0.00002 0.00004 0.00002 3.14133 D12 -1.05257 0.00000 -0.00002 0.00004 0.00002 -1.05255 D13 -3.14097 0.00000 -0.00001 0.00002 0.00001 -3.14095 D14 -1.05169 0.00000 -0.00002 0.00003 0.00001 -1.05168 D15 1.03761 0.00000 -0.00001 0.00003 0.00001 1.03763 D16 -1.03801 0.00000 -0.00001 0.00003 0.00002 -1.03798 D17 1.05127 0.00000 -0.00002 0.00004 0.00002 1.05129 D18 3.14058 0.00000 -0.00001 0.00003 0.00002 3.14060 D19 -3.12750 0.00000 -0.00001 0.00003 0.00001 -3.12748 D20 -1.02448 0.00000 -0.00001 0.00002 0.00001 -1.02447 D21 1.06809 0.00000 -0.00001 0.00003 0.00001 1.06811 D22 1.07798 0.00000 -0.00001 0.00004 0.00003 1.07800 D23 -3.10219 0.00000 -0.00001 0.00003 0.00002 -3.10216 D24 -1.00962 0.00000 -0.00001 0.00004 0.00003 -1.00959 D25 -1.02728 0.00000 -0.00002 0.00002 0.00001 -1.02727 D26 1.07574 0.00000 -0.00001 0.00002 0.00000 1.07574 D27 -3.11487 0.00000 -0.00002 0.00002 0.00001 -3.11487 D28 1.02452 0.00000 -0.00003 0.00001 -0.00001 1.02451 D29 3.12751 0.00000 -0.00002 0.00001 -0.00001 3.12750 D30 -1.06807 0.00000 -0.00002 0.00001 -0.00001 -1.06808 D31 3.10214 0.00000 -0.00002 0.00001 -0.00002 3.10212 D32 -1.07806 0.00000 -0.00002 0.00001 -0.00001 -1.07807 D33 1.00954 0.00000 -0.00002 0.00001 -0.00001 1.00953 D34 -1.07575 0.00000 -0.00002 0.00002 -0.00001 -1.07576 D35 1.02724 0.00000 -0.00002 0.00002 0.00000 1.02724 D36 3.11484 0.00000 -0.00002 0.00002 0.00000 3.11484 D37 -3.14013 0.00000 -0.00001 0.00004 0.00003 -3.14010 D38 1.10769 0.00000 -0.00001 0.00005 0.00004 1.10773 D39 -1.10467 0.00000 -0.00001 0.00004 0.00003 -1.10464 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.072724D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640977 -1.377333 0.001718 2 6 0 -0.130021 -0.667576 1.246064 3 1 0 -0.501558 -1.241535 2.104670 4 1 0 0.965423 -0.723405 1.206828 5 6 0 -0.130572 -2.794312 0.017476 6 1 0 -0.501000 -3.298519 0.910607 7 1 0 -0.495858 -3.304860 -0.873379 8 1 0 0.959839 -2.782331 0.015786 9 6 0 -0.135662 -0.665043 -1.232891 10 1 0 -0.524880 -1.180895 -2.110409 11 1 0 -0.481738 0.365721 -1.204259 12 1 0 0.954388 -0.696838 -1.232572 13 6 0 -2.153272 -1.378122 0.002458 14 1 0 -2.500300 -0.347695 0.031676 15 1 0 -2.496855 -1.877803 -0.903032 16 1 0 -2.501534 -1.918308 0.883453 17 8 0 -0.625937 0.625815 1.182245 18 1 0 -0.335363 1.138035 1.949840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520930 0.000000 3 H 2.111939 1.097576 0.000000 4 H 2.111973 1.097567 1.796277 0.000000 5 C 1.506184 2.456102 2.627761 2.627626 0.000000 6 H 2.129936 2.678063 2.378438 2.978146 1.090471 7 H 2.121842 3.403108 3.622998 3.623053 1.089823 8 H 2.129983 2.678352 2.978787 2.378611 1.090479 9 C 1.512270 2.478962 3.406690 2.677316 2.469257 10 H 2.124417 3.418380 4.215580 3.665292 2.699349 11 H 2.125553 2.682440 3.678678 3.015594 3.406136 12 H 2.128787 2.705630 3.681529 2.439570 2.671920 13 C 1.512295 2.478905 2.676959 3.406672 2.469237 14 H 2.125591 2.682402 3.015166 3.678774 3.406134 15 H 2.124459 3.418357 3.665012 4.215627 2.699373 16 H 2.128798 2.705529 2.439118 3.681325 2.671845 17 O 2.325182 1.386674 2.086464 2.086487 3.646826 18 H 3.196195 1.948768 2.390387 2.389366 4.386266 6 7 8 9 10 6 H 0.000000 7 H 1.784005 0.000000 8 H 1.789192 1.784014 0.000000 9 C 3.415151 2.688424 2.691138 0.000000 10 H 3.689369 2.458112 3.047899 1.089786 0.000000 11 H 4.230802 3.685491 3.671087 1.087687 1.793040 12 H 3.671528 3.005663 2.430577 1.090514 1.786937 13 C 2.691219 2.688202 3.415178 2.470894 2.674840 14 H 3.671115 3.685341 4.230871 2.700250 3.030683 15 H 3.048140 2.457918 3.689327 2.674850 2.414980 16 H 2.430608 3.005282 3.671578 3.412760 3.662533 17 O 3.935708 4.437648 3.935832 2.782007 3.757125 18 H 4.559655 5.266464 4.559319 3.663434 4.679635 11 12 13 14 15 11 H 0.000000 12 H 1.786698 0.000000 13 C 2.700219 3.412770 0.000000 14 H 2.472062 3.695280 1.087687 0.000000 15 H 3.030649 3.662561 1.089790 1.793020 0.000000 16 H 3.695254 4.232369 1.090522 1.786715 1.786950 17 O 2.404962 3.174615 2.782159 2.405154 3.757235 18 H 3.250575 3.893323 3.664442 3.251723 4.680407 16 17 18 16 H 0.000000 17 O 3.174854 0.000000 18 H 3.894960 0.967474 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): 4.5734090 2.7358168 2.7258994 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 286.0244745369 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= 4.61D-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= -0.000009 -0.000003 0.000003 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218249 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -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 7 0.000000300 -0.000000533 -0.000000265 2 6 0.000000178 0.000000693 -0.000000053 3 1 -0.000000786 -0.000000185 -0.000000223 4 1 -0.000000324 -0.000000468 0.000000656 5 6 -0.000000223 -0.000000300 -0.000000125 6 1 -0.000000957 -0.000000124 -0.000000013 7 1 -0.000000462 -0.000000143 0.000000015 8 1 -0.000000668 -0.000000135 0.000000294 9 6 0.000000579 0.000000199 -0.000000141 10 1 0.000000497 0.000000080 -0.000000109 11 1 0.000000758 -0.000000147 -0.000000102 12 1 0.000000145 -0.000000423 0.000000422 13 6 0.000000710 0.000000344 -0.000000675 14 1 0.000000362 0.000000325 -0.000000255 15 1 0.000000160 0.000000274 -0.000000321 16 1 -0.000000548 0.000000336 -0.000000284 17 8 -0.000000840 -0.000000398 0.000001575 18 1 0.000001121 0.000000604 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001575 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001427 RMS 0.000000306 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= -1.91D-10 DEPred=-2.07D-10 R= 9.20D-01 Trust test= 9.20D-01 RLast= 1.24D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00253 0.00272 0.00594 0.01145 Eigenvalues --- 0.04730 0.05067 0.05233 0.05486 0.05814 Eigenvalues --- 0.05879 0.05885 0.05894 0.05910 0.06349 Eigenvalues --- 0.06673 0.11099 0.13351 0.14038 0.14594 Eigenvalues --- 0.15704 0.15933 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.16199 0.16246 0.17148 Eigenvalues --- 0.26404 0.30335 0.31140 0.32147 0.33923 Eigenvalues --- 0.33968 0.34640 0.34738 0.34759 0.34788 Eigenvalues --- 0.34808 0.34833 0.34913 0.35142 0.35248 Eigenvalues --- 0.37340 0.49621 0.54118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.42704573D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.13471 -0.03432 -0.05128 -0.03983 -0.00929 Iteration 1 RMS(Cart)= 0.00001349 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 2.87414 0.00000 0.00000 0.00000 0.00001 2.87415 R2 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R3 2.85778 0.00000 0.00000 0.00000 0.00000 2.85778 R4 2.85782 0.00000 0.00000 0.00000 -0.00001 2.85782 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.62043 0.00000 0.00000 0.00000 0.00000 2.62043 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A2 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A3 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A4 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A5 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A6 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A7 1.85695 0.00000 0.00000 0.00000 0.00000 1.85695 A8 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A9 1.85195 0.00000 0.00000 0.00000 0.00000 1.85196 A10 1.91688 0.00000 0.00000 0.00000 0.00000 1.91688 A11 1.98526 0.00000 0.00000 0.00000 0.00000 1.98526 A12 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A15 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A17 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A18 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A19 1.89134 0.00000 0.00000 0.00000 0.00000 1.89134 A20 1.89500 0.00000 0.00000 0.00000 0.00000 1.89500 A21 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A22 1.93493 0.00000 0.00000 0.00000 0.00000 1.93493 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A24 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A25 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A26 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A27 1.89653 0.00000 0.00000 0.00000 0.00000 1.89654 A28 1.93489 0.00000 0.00000 0.00000 0.00000 1.93489 A29 1.92376 0.00000 0.00000 0.00000 0.00000 1.92375 A30 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A31 1.92826 0.00000 0.00000 0.00000 0.00000 1.92826 D1 -1.02187 0.00000 0.00000 0.00001 0.00001 -1.02185 D2 1.02150 0.00000 0.00000 0.00001 0.00001 1.02151 D3 3.14145 0.00000 0.00000 0.00001 0.00001 3.14146 D4 -3.11373 0.00000 0.00001 0.00001 0.00001 -3.11372 D5 -1.07037 0.00000 0.00001 0.00001 0.00001 -1.07035 D6 1.04958 0.00000 0.00001 0.00001 0.00001 1.04960 D7 1.06989 0.00000 0.00000 0.00001 0.00001 1.06990 D8 3.11326 0.00000 0.00000 0.00001 0.00001 3.11327 D9 -1.04998 0.00000 0.00000 0.00001 0.00001 -1.04997 D10 1.05206 0.00000 0.00001 0.00001 0.00002 1.05208 D11 3.14133 0.00000 0.00001 0.00001 0.00002 3.14134 D12 -1.05255 0.00000 0.00001 0.00001 0.00002 -1.05253 D13 -3.14095 0.00000 0.00001 0.00001 0.00002 -3.14093 D14 -1.05168 0.00000 0.00001 0.00001 0.00002 -1.05167 D15 1.03763 0.00000 0.00001 0.00001 0.00002 1.03764 D16 -1.03798 0.00000 0.00001 0.00001 0.00002 -1.03796 D17 1.05129 0.00000 0.00001 0.00001 0.00002 1.05130 D18 3.14060 0.00000 0.00001 0.00001 0.00002 3.14061 D19 -3.12748 0.00000 0.00000 0.00001 0.00001 -3.12747 D20 -1.02447 0.00000 0.00000 0.00001 0.00001 -1.02446 D21 1.06811 0.00000 0.00000 0.00001 0.00001 1.06812 D22 1.07800 0.00000 0.00001 0.00001 0.00002 1.07802 D23 -3.10216 0.00000 0.00000 0.00001 0.00001 -3.10215 D24 -1.00959 0.00000 0.00001 0.00001 0.00002 -1.00957 D25 -1.02727 0.00000 0.00000 0.00001 0.00001 -1.02726 D26 1.07574 0.00000 0.00000 0.00001 0.00001 1.07576 D27 -3.11487 0.00000 0.00000 0.00001 0.00001 -3.11485 D28 1.02451 0.00000 0.00001 0.00000 0.00001 1.02452 D29 3.12750 0.00000 0.00001 0.00001 0.00002 3.12752 D30 -1.06808 0.00000 0.00001 0.00000 0.00001 -1.06807 D31 3.10212 0.00000 0.00001 0.00000 0.00001 3.10213 D32 -1.07807 0.00000 0.00001 0.00001 0.00001 -1.07806 D33 1.00953 0.00000 0.00001 0.00000 0.00001 1.00954 D34 -1.07576 0.00000 0.00001 0.00000 0.00001 -1.07575 D35 1.02724 0.00000 0.00001 0.00001 0.00002 1.02725 D36 3.11484 0.00000 0.00001 0.00001 0.00001 3.11485 D37 -3.14010 0.00000 0.00001 0.00006 0.00006 -3.14003 D38 1.10773 0.00000 0.00001 0.00006 0.00007 1.10779 D39 -1.10464 0.00000 0.00001 0.00005 0.00006 -1.10458 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.662986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640980 -1.377334 0.001718 2 6 0 -0.130025 -0.667576 1.246068 3 1 0 -0.501551 -1.241547 2.104671 4 1 0 0.965419 -0.723393 1.206825 5 6 0 -0.130570 -2.794312 0.017476 6 1 0 -0.501014 -3.298527 0.910597 7 1 0 -0.495839 -3.304856 -0.873388 8 1 0 0.959841 -2.782326 0.015806 9 6 0 -0.135664 -0.665041 -1.232891 10 1 0 -0.524891 -1.180884 -2.110410 11 1 0 -0.481730 0.365726 -1.204252 12 1 0 0.954386 -0.696850 -1.232578 13 6 0 -2.153272 -1.378124 0.002456 14 1 0 -2.500304 -0.347698 0.031662 15 1 0 -2.496855 -1.877817 -0.903026 16 1 0 -2.501537 -1.918297 0.883457 17 8 0 -0.625955 0.625809 1.182261 18 1 0 -0.335335 1.138046 1.949828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520933 0.000000 3 H 2.111940 1.097576 0.000000 4 H 2.111975 1.097567 1.796277 0.000000 5 C 1.506185 2.456103 2.627753 2.627632 0.000000 6 H 2.129937 2.678073 2.378440 2.978169 1.090471 7 H 2.121843 3.403110 3.622997 3.623053 1.089823 8 H 2.129983 2.678343 2.978762 2.378606 1.090478 9 C 1.512271 2.478966 3.406692 2.677312 2.469258 10 H 2.124419 3.418384 4.215583 3.665293 2.699359 11 H 2.125554 2.682438 3.678680 3.015578 3.406137 12 H 2.128787 2.705640 3.681532 2.439572 2.671912 13 C 1.512292 2.478906 2.676965 3.406671 2.469238 14 H 2.125590 2.682410 3.015186 3.678775 3.406135 15 H 2.124458 3.418358 3.665013 4.215627 2.699369 16 H 2.128798 2.705524 2.439119 3.681325 2.671855 17 O 2.325186 1.386673 2.086465 2.086485 3.646828 18 H 3.196199 1.948770 2.390412 2.389345 4.386269 6 7 8 9 10 6 H 0.000000 7 H 1.784004 0.000000 8 H 1.789193 1.784014 0.000000 9 C 3.415152 2.688418 2.691146 0.000000 10 H 3.689372 2.458114 3.047924 1.089786 0.000000 11 H 4.230804 3.685491 3.671089 1.087687 1.793039 12 H 3.671527 3.005639 2.430577 1.090514 1.786936 13 C 2.691212 2.688212 3.415177 2.470892 2.674833 14 H 3.671114 3.685347 4.230871 2.700245 3.030665 15 H 3.048119 2.457923 3.689328 2.674857 2.414981 16 H 2.430610 3.005308 3.671581 3.412761 3.662533 17 O 3.935711 4.437651 3.935829 2.782020 3.757132 18 H 4.559674 5.266468 4.559303 3.663426 4.679626 11 12 13 14 15 11 H 0.000000 12 H 1.786700 0.000000 13 C 2.700224 3.412767 0.000000 14 H 2.472063 3.695279 1.087686 0.000000 15 H 3.030669 3.662561 1.089790 1.793020 0.000000 16 H 3.695255 4.232368 1.090522 1.786712 1.786948 17 O 2.404971 3.174641 2.782154 2.405156 3.757238 18 H 3.250558 3.893318 3.664459 3.251750 4.680425 16 17 18 16 H 0.000000 17 O 3.174834 0.000000 18 H 3.894973 0.967474 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): 4.5734059 2.7358140 2.7258944 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 286.0243584411 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= 4.61D-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= -0.000009 0.000001 0.000010 Rot= 1.000000 -0.000001 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218249 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -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 7 0.000002083 0.000000317 0.000000274 2 6 0.000000170 0.000000337 -0.000000853 3 1 -0.000000866 -0.000000019 -0.000000269 4 1 -0.000000207 -0.000000685 0.000000747 5 6 -0.000001026 -0.000000146 -0.000000148 6 1 -0.000000765 0.000000065 0.000000030 7 1 -0.000000375 -0.000000023 -0.000000048 8 1 -0.000000557 -0.000000222 0.000000241 9 6 -0.000000009 -0.000000142 0.000000230 10 1 0.000000530 0.000000002 0.000000025 11 1 0.000000869 -0.000000193 0.000000085 12 1 0.000000473 -0.000000246 0.000000420 13 6 -0.000000709 0.000000026 -0.000000272 14 1 0.000000524 0.000000487 -0.000000460 15 1 0.000000241 0.000000367 -0.000000544 16 1 -0.000000245 0.000000217 -0.000000256 17 8 -0.000001465 -0.000000650 0.000000973 18 1 0.000001335 0.000000506 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000804 RMS 0.000000248 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= -1.46D-10 DEPred=-7.66D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 1.44D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00101 0.00253 0.00258 0.00378 0.00616 Eigenvalues --- 0.04750 0.05084 0.05222 0.05594 0.05814 Eigenvalues --- 0.05880 0.05896 0.05915 0.05981 0.06471 Eigenvalues --- 0.06917 0.11109 0.13404 0.14096 0.14605 Eigenvalues --- 0.15930 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.16161 0.16212 0.16453 0.19472 Eigenvalues --- 0.27482 0.30839 0.31786 0.33587 0.33968 Eigenvalues --- 0.34116 0.34736 0.34759 0.34782 0.34803 Eigenvalues --- 0.34834 0.34910 0.35031 0.35166 0.36190 Eigenvalues --- 0.42220 0.49504 0.54665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.93407126D-11. DidBck=F Rises=F RFO-DIIS coefs: 4.02217 -2.72926 -0.25392 -0.01960 -0.01938 Iteration 1 RMS(Cart)= 0.00007037 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87415 0.00000 0.00002 0.00000 0.00002 2.87417 R2 2.84628 0.00000 0.00001 0.00000 0.00000 2.84628 R3 2.85778 0.00000 0.00001 0.00000 0.00001 2.85778 R4 2.85782 0.00000 -0.00002 0.00000 -0.00002 2.85780 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R7 2.62043 0.00000 0.00000 0.00000 -0.00001 2.62043 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06071 0.00000 0.00000 0.00000 0.00000 2.06070 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.89296 0.00000 -0.00001 0.00000 -0.00001 1.89295 A2 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A3 1.91324 0.00000 0.00000 0.00000 0.00000 1.91324 A4 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A5 1.91599 0.00000 0.00001 0.00000 0.00001 1.91600 A6 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A7 1.85695 0.00000 -0.00001 -0.00001 -0.00001 1.85693 A8 1.85700 0.00000 0.00000 0.00000 0.00000 1.85700 A9 1.85196 0.00000 0.00000 0.00000 0.00000 1.85196 A10 1.91688 0.00000 0.00000 0.00000 0.00001 1.91689 A11 1.98526 0.00000 0.00001 0.00000 0.00000 1.98526 A12 1.98530 0.00000 -0.00001 0.00001 0.00000 1.98530 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A15 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A16 1.91669 0.00000 -0.00001 0.00000 -0.00001 1.91668 A17 1.92413 0.00000 0.00000 0.00000 0.00001 1.92413 A18 1.91669 0.00000 0.00000 0.00000 0.00001 1.91670 A19 1.89134 0.00000 0.00000 0.00000 0.00000 1.89135 A20 1.89500 0.00000 0.00000 0.00000 0.00000 1.89499 A21 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A22 1.93493 0.00000 -0.00001 0.00000 -0.00001 1.93492 A23 1.92137 0.00000 0.00000 0.00000 0.00000 1.92136 A24 1.92374 0.00000 0.00001 0.00000 0.00001 1.92376 A25 1.89502 0.00000 0.00001 0.00000 0.00001 1.89503 A26 1.89137 0.00000 0.00001 0.00000 0.00001 1.89138 A27 1.89654 0.00000 0.00001 0.00000 0.00001 1.89655 A28 1.93489 0.00000 0.00000 0.00000 0.00000 1.93489 A29 1.92375 0.00000 -0.00002 0.00000 -0.00002 1.92373 A30 1.92137 0.00000 -0.00001 0.00000 -0.00001 1.92136 A31 1.92826 0.00000 0.00001 0.00000 0.00001 1.92827 D1 -1.02185 0.00000 0.00004 0.00001 0.00006 -1.02180 D2 1.02151 0.00000 0.00004 0.00001 0.00006 1.02157 D3 3.14146 0.00000 0.00004 0.00002 0.00006 3.14152 D4 -3.11372 0.00000 0.00005 0.00001 0.00007 -3.11365 D5 -1.07035 0.00000 0.00005 0.00001 0.00007 -1.07028 D6 1.04960 0.00000 0.00005 0.00002 0.00007 1.04966 D7 1.06990 0.00000 0.00005 0.00001 0.00007 1.06997 D8 3.11327 0.00000 0.00006 0.00001 0.00007 3.11334 D9 -1.04997 0.00000 0.00005 0.00002 0.00007 -1.04990 D10 1.05208 0.00000 0.00007 0.00001 0.00008 1.05216 D11 3.14134 0.00000 0.00006 0.00001 0.00007 3.14141 D12 -1.05253 0.00000 0.00006 0.00001 0.00007 -1.05246 D13 -3.14093 0.00000 0.00006 0.00001 0.00007 -3.14086 D14 -1.05167 0.00000 0.00005 0.00001 0.00006 -1.05161 D15 1.03764 0.00000 0.00006 0.00001 0.00006 1.03771 D16 -1.03796 0.00000 0.00007 0.00001 0.00008 -1.03789 D17 1.05130 0.00000 0.00006 0.00001 0.00007 1.05137 D18 3.14061 0.00000 0.00006 0.00001 0.00007 3.14068 D19 -3.12747 0.00000 0.00004 0.00002 0.00006 -3.12741 D20 -1.02446 0.00000 0.00004 0.00001 0.00005 -1.02441 D21 1.06812 0.00000 0.00005 0.00001 0.00006 1.06818 D22 1.07802 0.00000 0.00006 0.00001 0.00007 1.07810 D23 -3.10215 0.00000 0.00005 0.00001 0.00006 -3.10209 D24 -1.00957 0.00000 0.00006 0.00001 0.00007 -1.00950 D25 -1.02726 0.00000 0.00004 0.00002 0.00006 -1.02720 D26 1.07576 0.00000 0.00004 0.00001 0.00005 1.07580 D27 -3.11485 0.00000 0.00005 0.00001 0.00006 -3.11479 D28 1.02452 0.00000 0.00004 0.00002 0.00006 1.02458 D29 3.12752 0.00000 0.00005 0.00002 0.00007 3.12759 D30 -1.06807 0.00000 0.00005 0.00002 0.00007 -1.06800 D31 3.10213 0.00000 0.00003 0.00002 0.00005 3.10219 D32 -1.07806 0.00000 0.00004 0.00002 0.00007 -1.07799 D33 1.00954 0.00000 0.00004 0.00002 0.00007 1.00961 D34 -1.07575 0.00000 0.00004 0.00002 0.00006 -1.07569 D35 1.02725 0.00000 0.00005 0.00002 0.00007 1.02732 D36 3.11485 0.00000 0.00005 0.00002 0.00007 3.11492 D37 -3.14003 0.00000 0.00021 0.00020 0.00041 -3.13963 D38 1.10779 0.00000 0.00021 0.00021 0.00042 1.10821 D39 -1.10458 0.00000 0.00020 0.00020 0.00041 -1.10417 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.348970D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640994 -1.377340 0.001720 2 6 0 -0.130050 -0.667586 1.246090 3 1 0 -0.501529 -1.241614 2.104676 4 1 0 0.965395 -0.723335 1.206822 5 6 0 -0.130561 -2.794311 0.017475 6 1 0 -0.501070 -3.298560 0.910551 7 1 0 -0.495759 -3.304838 -0.873428 8 1 0 0.959849 -2.782306 0.015888 9 6 0 -0.135669 -0.665032 -1.232880 10 1 0 -0.524937 -1.180831 -2.110409 11 1 0 -0.481700 0.365747 -1.204205 12 1 0 0.954377 -0.696890 -1.232590 13 6 0 -2.153274 -1.378134 0.002446 14 1 0 -2.500323 -0.347712 0.031597 15 1 0 -2.496857 -1.877885 -0.903005 16 1 0 -2.501558 -1.918254 0.883474 17 8 0 -0.626058 0.625768 1.182336 18 1 0 -0.335156 1.138111 1.949724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520944 0.000000 3 H 2.111941 1.097577 0.000000 4 H 2.111985 1.097565 1.796280 0.000000 5 C 1.506187 2.456105 2.627716 2.627662 0.000000 6 H 2.129940 2.678109 2.378437 2.978268 1.090471 7 H 2.121845 3.403116 3.622986 3.623061 1.089824 8 H 2.129983 2.678304 2.978656 2.378595 1.090477 9 C 1.512274 2.478977 3.406696 2.677291 2.469260 10 H 2.124423 3.418397 4.215587 3.665298 2.699397 11 H 2.125554 2.682421 3.678681 3.015499 3.406137 12 H 2.128789 2.705678 3.681538 2.439580 2.671877 13 C 1.512281 2.478905 2.676989 3.406668 2.469241 14 H 2.125589 2.682444 3.015276 3.678783 3.406144 15 H 2.124453 3.418364 3.665013 4.215632 2.699348 16 H 2.128796 2.705496 2.439117 3.681324 2.671901 17 O 2.325191 1.386670 2.086464 2.086480 3.646828 18 H 3.196208 1.948772 2.390561 2.389209 4.386273 6 7 8 9 10 6 H 0.000000 7 H 1.783998 0.000000 8 H 1.789196 1.784017 0.000000 9 C 3.415155 2.688391 2.691176 0.000000 10 H 3.689383 2.458125 3.048023 1.089787 0.000000 11 H 4.230806 3.685486 3.671093 1.087687 1.793036 12 H 3.671521 3.005542 2.430572 1.090512 1.786934 13 C 2.691184 2.688252 3.415174 2.470885 2.674802 14 H 3.671114 3.685368 4.230872 2.700218 3.030582 15 H 3.048028 2.457939 3.689330 2.674890 2.414990 16 H 2.430624 3.005420 3.671597 3.412762 3.662534 17 O 3.935713 4.437657 3.935818 2.782070 3.757152 18 H 4.559765 5.266477 4.559213 3.663343 4.679549 11 12 13 14 15 11 H 0.000000 12 H 1.786707 0.000000 13 C 2.700239 3.412756 0.000000 14 H 2.472058 3.695273 1.087686 0.000000 15 H 3.030753 3.662566 1.089790 1.793021 0.000000 16 H 3.695252 4.232368 1.090523 1.786699 1.786941 17 O 2.405001 3.174754 2.782113 2.405147 3.757235 18 H 3.250429 3.893231 3.664551 3.251896 4.680518 16 17 18 16 H 0.000000 17 O 3.174722 0.000000 18 H 3.895067 0.967473 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): 4.5733981 2.7358135 2.7258856 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 286.0242002056 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= 4.61D-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= -0.000055 0.000005 0.000058 Rot= 1.000000 -0.000006 0.000004 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218250 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -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 7 0.000010263 0.000002667 0.000001785 2 6 -0.000001075 -0.000001655 -0.000004222 3 1 -0.000000975 0.000000342 0.000000060 4 1 0.000000429 -0.000001492 0.000001067 5 6 -0.000004762 -0.000000332 -0.000000463 6 1 0.000000025 0.000000663 0.000000384 7 1 0.000000159 0.000000452 -0.000000177 8 1 -0.000000032 -0.000000496 0.000000054 9 6 -0.000002655 -0.000000987 0.000000745 10 1 0.000000855 -0.000000162 0.000000587 11 1 0.000001623 -0.000000357 0.000000467 12 1 0.000001431 0.000000375 0.000000519 13 6 -0.000007133 -0.000001447 0.000001580 14 1 0.000001291 0.000000980 -0.000001340 15 1 0.000000896 0.000000850 -0.000001375 16 1 0.000001109 -0.000000262 -0.000000181 17 8 -0.000003654 0.000000348 0.000000061 18 1 0.000002204 0.000000514 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010263 RMS 0.000002214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004145 RMS 0.000000950 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= -6.77D-10 DEPred=-4.35D-10 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.17D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00033 0.00251 0.00259 0.00367 0.00610 Eigenvalues --- 0.04739 0.05123 0.05238 0.05694 0.05814 Eigenvalues --- 0.05881 0.05900 0.05925 0.06057 0.06435 Eigenvalues --- 0.07047 0.11188 0.13399 0.14009 0.14607 Eigenvalues --- 0.15927 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.16079 0.16188 0.16288 0.16512 0.20552 Eigenvalues --- 0.28243 0.31129 0.31985 0.33883 0.33955 Eigenvalues --- 0.34260 0.34738 0.34757 0.34769 0.34805 Eigenvalues --- 0.34841 0.34932 0.34962 0.35172 0.36995 Eigenvalues --- 0.48754 0.52708 0.69278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10325898D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.08070 0.00000 -0.62303 -0.43629 -0.02137 Iteration 1 RMS(Cart)= 0.00015879 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87417 0.00000 0.00003 0.00001 0.00004 2.87421 R2 2.84628 0.00000 0.00001 0.00000 0.00001 2.84629 R3 2.85778 0.00000 0.00001 0.00000 0.00001 2.85779 R4 2.85780 0.00000 -0.00003 -0.00001 -0.00004 2.85775 R5 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R6 2.07410 0.00000 -0.00001 0.00000 -0.00001 2.07409 R7 2.62043 0.00000 -0.00001 0.00000 -0.00001 2.62041 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06077 0.00000 0.00000 0.00000 -0.00001 2.06076 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82825 A1 1.89295 0.00000 -0.00002 0.00000 -0.00002 1.89293 A2 1.91333 0.00000 0.00000 0.00000 0.00000 1.91333 A3 1.91324 0.00000 0.00000 0.00000 -0.00001 1.91324 A4 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A5 1.91600 0.00000 0.00003 0.00000 0.00003 1.91603 A6 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A7 1.85693 0.00000 -0.00001 -0.00001 -0.00002 1.85691 A8 1.85700 0.00000 0.00000 0.00000 0.00000 1.85701 A9 1.85196 0.00000 -0.00001 0.00000 -0.00001 1.85195 A10 1.91689 0.00000 0.00001 0.00000 0.00001 1.91690 A11 1.98526 0.00000 0.00001 0.00000 0.00001 1.98527 A12 1.98530 0.00000 0.00000 0.00001 0.00000 1.98531 A13 1.90545 0.00000 0.00000 0.00000 0.00000 1.90546 A14 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A15 1.90551 0.00000 0.00000 0.00000 0.00000 1.90550 A16 1.91668 0.00000 -0.00002 0.00000 -0.00002 1.91666 A17 1.92413 0.00000 0.00001 0.00000 0.00001 1.92415 A18 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A19 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A20 1.89499 0.00000 -0.00001 0.00000 -0.00001 1.89498 A21 1.89656 0.00000 0.00000 0.00000 0.00000 1.89655 A22 1.93492 0.00000 -0.00001 0.00000 -0.00001 1.93491 A23 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A24 1.92376 0.00000 0.00002 0.00001 0.00002 1.92378 A25 1.89503 0.00000 0.00002 0.00001 0.00002 1.89506 A26 1.89138 0.00000 0.00001 0.00000 0.00001 1.89139 A27 1.89655 0.00000 0.00002 0.00000 0.00002 1.89657 A28 1.93489 0.00000 0.00000 0.00000 0.00000 1.93490 A29 1.92373 0.00000 -0.00003 -0.00001 -0.00004 1.92369 A30 1.92136 0.00000 -0.00002 0.00000 -0.00002 1.92134 A31 1.92827 0.00000 0.00001 0.00000 0.00002 1.92829 D1 -1.02180 0.00000 0.00008 0.00004 0.00012 -1.02168 D2 1.02157 0.00000 0.00008 0.00004 0.00012 1.02169 D3 3.14152 0.00000 0.00008 0.00005 0.00012 -3.14154 D4 -3.11365 0.00000 0.00009 0.00004 0.00013 -3.11352 D5 -1.07028 0.00000 0.00010 0.00004 0.00013 -1.07015 D6 1.04966 0.00000 0.00009 0.00004 0.00014 1.04980 D7 1.06997 0.00000 0.00010 0.00004 0.00013 1.07010 D8 3.11334 0.00000 0.00010 0.00004 0.00014 3.11347 D9 -1.04990 0.00000 0.00010 0.00004 0.00014 -1.04976 D10 1.05216 0.00000 0.00012 0.00003 0.00015 1.05231 D11 3.14141 0.00000 0.00010 0.00003 0.00013 3.14154 D12 -1.05246 0.00000 0.00011 0.00003 0.00014 -1.05232 D13 -3.14086 0.00000 0.00010 0.00004 0.00014 -3.14072 D14 -1.05161 0.00000 0.00009 0.00003 0.00012 -1.05149 D15 1.03771 0.00000 0.00009 0.00003 0.00013 1.03784 D16 -1.03789 0.00000 0.00012 0.00004 0.00016 -1.03773 D17 1.05137 0.00000 0.00010 0.00004 0.00013 1.05150 D18 3.14068 0.00000 0.00011 0.00004 0.00014 3.14083 D19 -3.12741 0.00000 0.00008 0.00006 0.00014 -3.12727 D20 -1.02441 0.00000 0.00007 0.00005 0.00012 -1.02429 D21 1.06818 0.00000 0.00009 0.00006 0.00014 1.06833 D22 1.07810 0.00000 0.00011 0.00005 0.00016 1.07826 D23 -3.10209 0.00000 0.00009 0.00005 0.00014 -3.10194 D24 -1.00950 0.00000 0.00011 0.00006 0.00017 -1.00933 D25 -1.02720 0.00000 0.00008 0.00005 0.00013 -1.02707 D26 1.07580 0.00000 0.00007 0.00005 0.00011 1.07592 D27 -3.11479 0.00000 0.00008 0.00005 0.00014 -3.11466 D28 1.02458 0.00000 0.00007 0.00004 0.00011 1.02469 D29 3.12759 0.00000 0.00009 0.00004 0.00013 3.12772 D30 -1.06800 0.00000 0.00009 0.00004 0.00013 -1.06787 D31 3.10219 0.00000 0.00007 0.00003 0.00010 3.10228 D32 -1.07799 0.00000 0.00009 0.00003 0.00012 -1.07786 D33 1.00961 0.00000 0.00008 0.00003 0.00012 1.00973 D34 -1.07569 0.00000 0.00008 0.00004 0.00011 -1.07558 D35 1.02732 0.00000 0.00010 0.00004 0.00014 1.02746 D36 3.11492 0.00000 0.00009 0.00004 0.00013 3.11505 D37 -3.13963 0.00000 0.00053 0.00044 0.00096 -3.13866 D38 1.10821 0.00000 0.00054 0.00045 0.00099 1.10920 D39 -1.10417 0.00000 0.00052 0.00044 0.00096 -1.10321 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000818 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-8.982938D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641027 -1.377353 0.001726 2 6 0 -0.130114 -0.667610 1.246141 3 1 0 -0.501503 -1.241760 2.104687 4 1 0 0.965332 -0.723218 1.206829 5 6 0 -0.130540 -2.794311 0.017476 6 1 0 -0.501177 -3.298633 0.910458 7 1 0 -0.495590 -3.304802 -0.873511 8 1 0 0.959868 -2.782261 0.016057 9 6 0 -0.135683 -0.665005 -1.232851 10 1 0 -0.525039 -1.180704 -2.110401 11 1 0 -0.481634 0.365799 -1.204091 12 1 0 0.954357 -0.696975 -1.232610 13 6 0 -2.153284 -1.378163 0.002423 14 1 0 -2.500369 -0.347751 0.031479 15 1 0 -2.496859 -1.878017 -0.902975 16 1 0 -2.501601 -1.918188 0.883498 17 8 0 -0.626291 0.625677 1.182490 18 1 0 -0.334724 1.138272 1.949454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520965 0.000000 3 H 2.111942 1.097579 0.000000 4 H 2.112002 1.097561 1.796286 0.000000 5 C 1.506193 2.456110 2.627638 2.627722 0.000000 6 H 2.129946 2.678180 2.378426 2.978464 1.090472 7 H 2.121851 3.403128 3.622960 3.623076 1.089825 8 H 2.129984 2.678230 2.978443 2.378576 1.090475 9 C 1.512280 2.478999 3.406704 2.677248 2.469269 10 H 2.124430 3.418422 4.215596 3.665312 2.699485 11 H 2.125554 2.682376 3.678676 3.015328 3.406141 12 H 2.128790 2.705762 3.681559 2.439605 2.671804 13 C 1.512258 2.478899 2.677032 3.406658 2.469250 14 H 2.125587 2.682503 3.015445 3.678792 3.406162 15 H 2.124444 3.418371 3.665010 4.215637 2.699312 16 H 2.128793 2.705440 2.439109 3.681321 2.671986 17 O 2.325198 1.386663 2.086465 2.086474 3.646827 18 H 3.196222 1.948775 2.390913 2.388888 4.386279 6 7 8 9 10 6 H 0.000000 7 H 1.783989 0.000000 8 H 1.789202 1.784022 0.000000 9 C 3.415165 2.688342 2.691240 0.000000 10 H 3.689415 2.458161 3.048238 1.089788 0.000000 11 H 4.230811 3.685484 3.671099 1.087689 1.793030 12 H 3.671504 3.005338 2.430559 1.090509 1.786931 13 C 2.691132 2.688335 3.415170 2.470872 2.674733 14 H 3.671114 3.685417 4.230876 2.700170 3.030411 15 H 3.047858 2.457979 3.689340 2.674951 2.414994 16 H 2.430648 3.005637 3.671626 3.412765 3.662528 17 O 3.935716 4.437666 3.935797 2.782162 3.757179 18 H 4.559972 5.266490 4.559010 3.663126 4.679348 11 12 13 14 15 11 H 0.000000 12 H 1.786721 0.000000 13 C 2.700277 3.412735 0.000000 14 H 2.472060 3.695269 1.087686 0.000000 15 H 3.030926 3.662568 1.089790 1.793022 0.000000 16 H 3.695253 4.232366 1.090525 1.786676 1.786930 17 O 2.405043 3.174991 2.782021 2.405110 3.757215 18 H 3.250099 3.892993 3.664770 3.252217 4.680724 16 17 18 16 H 0.000000 17 O 3.174497 0.000000 18 H 3.895327 0.967471 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): 4.5733816 2.7358178 2.7258733 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 286.0239838408 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= 4.61D-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= -0.000128 0.000012 0.000126 Rot= 1.000000 -0.000013 0.000010 -0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218251 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -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 7 0.000026104 0.000007123 0.000005336 2 6 -0.000002920 -0.000005910 -0.000011651 3 1 -0.000001179 0.000001585 0.000000434 4 1 0.000001346 -0.000002665 0.000002148 5 6 -0.000011856 -0.000000103 -0.000001409 6 1 0.000001420 0.000001961 0.000000956 7 1 0.000001002 0.000001236 -0.000000524 8 1 0.000000809 -0.000000967 -0.000000359 9 6 -0.000007555 -0.000003017 0.000001954 10 1 0.000001512 -0.000000628 0.000001441 11 1 0.000002964 -0.000000932 0.000001181 12 1 0.000003273 0.000001625 0.000000669 13 6 -0.000019422 -0.000004575 0.000004709 14 1 0.000002829 0.000001789 -0.000003104 15 1 0.000001870 0.000001674 -0.000002810 16 1 0.000003562 -0.000001170 -0.000000145 17 8 -0.000007720 0.000002109 -0.000000627 18 1 0.000003960 0.000000865 0.000001799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026104 RMS 0.000005716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011111 RMS 0.000002472 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 1 2 3 4 5 6 7 8 9 DE= -1.09D-09 DEPred=-8.98D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.87D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00249 0.00259 0.00368 0.00605 Eigenvalues --- 0.04735 0.05119 0.05209 0.05677 0.05813 Eigenvalues --- 0.05880 0.05900 0.05927 0.06058 0.06450 Eigenvalues --- 0.07161 0.11275 0.13389 0.14013 0.14609 Eigenvalues --- 0.15930 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16081 0.16191 0.16303 0.16500 0.20649 Eigenvalues --- 0.28408 0.31153 0.32075 0.33886 0.33960 Eigenvalues --- 0.34242 0.34745 0.34759 0.34771 0.34808 Eigenvalues --- 0.34838 0.34929 0.35036 0.35173 0.37260 Eigenvalues --- 0.48554 0.53268 1.01400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.32687129D-10. DidBck=T Rises=F RFO-DIIS coefs: -1.66030 2.98316 9.67847 -8.75334 -1.24799 Iteration 1 RMS(Cart)= 0.00022642 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87421 -0.00001 -0.00004 0.00000 -0.00004 2.87417 R2 2.84629 0.00000 -0.00001 0.00000 -0.00001 2.84628 R3 2.85779 -0.00001 0.00000 0.00000 -0.00001 2.85779 R4 2.85775 0.00001 0.00005 -0.00002 0.00003 2.85778 R5 2.07412 0.00000 -0.00001 0.00000 -0.00001 2.07412 R6 2.07409 0.00000 0.00001 0.00000 0.00001 2.07410 R7 2.62041 0.00000 0.00002 -0.00001 0.00001 2.62042 R8 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R9 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R10 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R13 2.06076 0.00000 0.00000 0.00000 0.00000 2.06077 R14 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R15 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R16 2.06079 0.00000 -0.00001 0.00000 0.00000 2.06079 R17 1.82825 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.89293 0.00000 0.00001 0.00000 0.00002 1.89295 A2 1.91333 0.00000 0.00000 -0.00001 -0.00001 1.91332 A3 1.91324 0.00000 0.00001 0.00000 0.00001 1.91325 A4 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A5 1.91603 0.00000 -0.00002 -0.00001 -0.00002 1.91601 A6 1.91218 0.00000 0.00000 0.00000 0.00000 1.91218 A7 1.85691 0.00000 0.00004 -0.00001 0.00003 1.85694 A8 1.85701 0.00000 -0.00001 0.00000 -0.00001 1.85700 A9 1.85195 0.00000 0.00001 -0.00001 0.00000 1.85195 A10 1.91690 0.00000 -0.00002 0.00001 -0.00001 1.91689 A11 1.98527 0.00000 0.00000 0.00000 0.00000 1.98527 A12 1.98531 0.00000 -0.00003 0.00002 -0.00001 1.98530 A13 1.90546 0.00000 0.00000 0.00000 0.00000 1.90545 A14 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A15 1.90550 0.00000 0.00001 0.00000 0.00000 1.90551 A16 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A17 1.92415 0.00000 -0.00001 0.00001 -0.00001 1.92414 A18 1.91671 0.00000 -0.00001 0.00000 -0.00001 1.91670 A19 1.89135 0.00000 0.00000 0.00000 0.00000 1.89134 A20 1.89498 0.00000 0.00002 -0.00001 0.00001 1.89500 A21 1.89655 0.00000 0.00000 0.00000 0.00000 1.89656 A22 1.93491 0.00000 0.00001 0.00000 0.00001 1.93492 A23 1.92136 0.00000 0.00000 0.00000 0.00000 1.92136 A24 1.92378 0.00000 -0.00003 0.00001 -0.00002 1.92376 A25 1.89506 0.00000 -0.00003 0.00000 -0.00002 1.89503 A26 1.89139 0.00000 -0.00001 0.00000 -0.00001 1.89138 A27 1.89657 0.00000 -0.00002 0.00001 -0.00002 1.89655 A28 1.93490 0.00000 0.00000 0.00000 0.00000 1.93489 A29 1.92369 0.00000 0.00004 -0.00001 0.00004 1.92373 A30 1.92134 0.00000 0.00002 0.00000 0.00001 1.92135 A31 1.92829 0.00000 -0.00001 0.00000 -0.00001 1.92827 D1 -1.02168 0.00000 -0.00015 0.00000 -0.00015 -1.02183 D2 1.02169 0.00000 -0.00015 0.00000 -0.00015 1.02154 D3 -3.14154 0.00000 -0.00018 0.00002 -0.00017 3.14148 D4 -3.11352 0.00000 -0.00015 0.00000 -0.00016 -3.11368 D5 -1.07015 0.00000 -0.00016 0.00000 -0.00016 -1.07031 D6 1.04980 0.00000 -0.00019 0.00001 -0.00017 1.04963 D7 1.07010 0.00000 -0.00015 -0.00001 -0.00016 1.06994 D8 3.11347 0.00000 -0.00016 0.00000 -0.00016 3.11331 D9 -1.04976 0.00000 -0.00019 0.00001 -0.00017 -1.04993 D10 1.05231 0.00000 -0.00015 0.00003 -0.00012 1.05218 D11 3.14154 0.00000 -0.00013 0.00003 -0.00011 3.14143 D12 -1.05232 0.00000 -0.00014 0.00003 -0.00011 -1.05243 D13 -3.14072 0.00000 -0.00015 0.00003 -0.00012 -3.14085 D14 -1.05149 0.00000 -0.00013 0.00003 -0.00011 -1.05159 D15 1.03784 0.00000 -0.00014 0.00003 -0.00011 1.03772 D16 -1.03773 0.00000 -0.00017 0.00003 -0.00014 -1.03787 D17 1.05150 0.00000 -0.00015 0.00003 -0.00012 1.05138 D18 3.14083 0.00000 -0.00016 0.00003 -0.00013 3.14070 D19 -3.12727 0.00000 -0.00020 0.00006 -0.00014 -3.12741 D20 -1.02429 0.00000 -0.00017 0.00005 -0.00012 -1.02441 D21 1.06833 0.00000 -0.00020 0.00005 -0.00014 1.06818 D22 1.07826 0.00000 -0.00021 0.00005 -0.00016 1.07810 D23 -3.10194 0.00000 -0.00019 0.00005 -0.00014 -3.10208 D24 -1.00933 0.00000 -0.00021 0.00005 -0.00016 -1.00949 D25 -1.02707 0.00000 -0.00019 0.00006 -0.00013 -1.02719 D26 1.07592 0.00000 -0.00016 0.00005 -0.00011 1.07581 D27 -3.11466 0.00000 -0.00019 0.00005 -0.00013 -3.11479 D28 1.02469 0.00000 -0.00016 0.00005 -0.00012 1.02457 D29 3.12772 0.00000 -0.00019 0.00005 -0.00014 3.12759 D30 -1.06787 0.00000 -0.00019 0.00005 -0.00014 -1.06801 D31 3.10228 0.00000 -0.00015 0.00005 -0.00010 3.10218 D32 -1.07786 0.00000 -0.00017 0.00005 -0.00012 -1.07799 D33 1.00973 0.00000 -0.00017 0.00005 -0.00012 1.00961 D34 -1.07558 0.00000 -0.00016 0.00005 -0.00011 -1.07569 D35 1.02746 0.00000 -0.00019 0.00005 -0.00014 1.02733 D36 3.11505 0.00000 -0.00019 0.00005 -0.00013 3.11492 D37 -3.13866 0.00000 -0.00174 0.00023 -0.00151 -3.14017 D38 1.10920 0.00000 -0.00180 0.00026 -0.00154 1.10766 D39 -1.10321 0.00000 -0.00175 0.00023 -0.00152 -1.10473 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001344 0.000006 NO RMS Displacement 0.000226 0.000004 NO Predicted change in Energy=-7.285760D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640983 -1.377337 0.001714 2 6 0 -0.130003 -0.667571 1.246064 3 1 0 -0.501498 -1.241559 2.104667 4 1 0 0.965438 -0.723363 1.206783 5 6 0 -0.130563 -2.794313 0.017478 6 1 0 -0.501080 -3.298555 0.910554 7 1 0 -0.495766 -3.304841 -0.873424 8 1 0 0.959846 -2.782317 0.015892 9 6 0 -0.135665 -0.665047 -1.232902 10 1 0 -0.524955 -1.180849 -2.110420 11 1 0 -0.481680 0.365737 -1.204235 12 1 0 0.954380 -0.696923 -1.232628 13 6 0 -2.153257 -1.378111 0.002459 14 1 0 -2.500292 -0.347685 0.031607 15 1 0 -2.496863 -1.877868 -0.902980 16 1 0 -2.501542 -1.918216 0.883496 17 8 0 -0.625956 0.625801 1.182268 18 1 0 -0.335435 1.138017 1.949886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520945 0.000000 3 H 2.111943 1.097575 0.000000 4 H 2.111980 1.097565 1.796281 0.000000 5 C 1.506187 2.456106 2.627736 2.627642 0.000000 6 H 2.129940 2.678123 2.378474 2.978261 1.090471 7 H 2.121846 3.403117 3.623009 3.623038 1.089824 8 H 2.129983 2.678292 2.978665 2.378559 1.090476 9 C 1.512276 2.478973 3.406695 2.677292 2.469261 10 H 2.124425 3.418395 4.215590 3.665297 2.699400 11 H 2.125558 2.682418 3.678672 3.015510 3.406139 12 H 2.128789 2.705671 3.681541 2.439579 2.671874 13 C 1.512274 2.478906 2.676982 3.406663 2.469239 14 H 2.125583 2.682443 3.015256 3.678785 3.406142 15 H 2.124451 3.418367 3.665012 4.215627 2.699350 16 H 2.128795 2.705506 2.439118 3.681323 2.671904 17 O 2.325187 1.386669 2.086467 2.086476 3.646825 18 H 3.196206 1.948772 2.390380 2.389395 4.386273 6 7 8 9 10 6 H 0.000000 7 H 1.783997 0.000000 8 H 1.789197 1.784018 0.000000 9 C 3.415157 2.688384 2.691183 0.000000 10 H 3.689381 2.458120 3.048038 1.089787 0.000000 11 H 4.230809 3.685483 3.671097 1.087688 1.793035 12 H 3.671523 3.005526 2.430576 1.090511 1.786935 13 C 2.691176 2.688259 3.415170 2.470881 2.674797 14 H 3.671107 3.685373 4.230867 2.700215 3.030577 15 H 3.048017 2.457949 3.689335 2.674890 2.414988 16 H 2.430620 3.005434 3.671595 3.412762 3.662532 17 O 3.935733 4.437654 3.935794 2.782036 3.757124 18 H 4.559695 5.266476 4.559288 3.663480 4.679652 11 12 13 14 15 11 H 0.000000 12 H 1.786707 0.000000 13 C 2.700239 3.412750 0.000000 14 H 2.472058 3.695269 1.087686 0.000000 15 H 3.030756 3.662564 1.089790 1.793021 0.000000 16 H 3.695255 4.232367 1.090524 1.786697 1.786938 17 O 2.404963 3.174710 2.782133 2.405168 3.757248 18 H 3.250582 3.893458 3.664402 3.251724 4.680403 16 17 18 16 H 0.000000 17 O 3.174762 0.000000 18 H 3.894838 0.967473 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): 4.5734047 2.7358196 2.7258904 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 286.0243875375 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= 4.61D-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= 0.000189 -0.000018 -0.000186 Rot= 1.000000 0.000018 -0.000015 0.000020 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218248 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -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 7 0.000012178 0.000002640 0.000001490 2 6 -0.000002351 -0.000001957 -0.000005264 3 1 -0.000000641 0.000000356 0.000000691 4 1 0.000001117 -0.000001630 0.000001161 5 6 -0.000005921 -0.000000606 -0.000000646 6 1 0.000000335 0.000000853 0.000000514 7 1 0.000000437 0.000000646 -0.000000144 8 1 0.000000415 -0.000000637 0.000000015 9 6 -0.000003482 -0.000001297 0.000000224 10 1 0.000001058 -0.000000198 0.000000987 11 1 0.000001790 -0.000000474 0.000000612 12 1 0.000001986 0.000000515 0.000000588 13 6 -0.000009864 -0.000001819 0.000002030 14 1 0.000001479 0.000001090 -0.000001676 15 1 0.000001126 0.000001072 -0.000001520 16 1 0.000001661 -0.000000368 -0.000000214 17 8 -0.000003161 0.000001559 0.000000483 18 1 0.000001838 0.000000256 0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012178 RMS 0.000002716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005547 RMS 0.000001146 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 1 2 3 4 5 6 7 8 9 10 DE= 2.66D-09 DEPred=-7.29D-09 R=-3.65D-01 Trust test=-3.65D-01 RLast= 2.76D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00078 0.00124 0.00247 0.00270 0.00596 Eigenvalues --- 0.03736 0.04709 0.05129 0.05186 0.05808 Eigenvalues --- 0.05870 0.05880 0.05904 0.05923 0.06399 Eigenvalues --- 0.06468 0.09223 0.13307 0.13624 0.14373 Eigenvalues --- 0.14644 0.15815 0.15986 0.16000 0.16000 Eigenvalues --- 0.16026 0.16098 0.16132 0.16227 0.16944 Eigenvalues --- 0.23873 0.29364 0.31108 0.32269 0.33438 Eigenvalues --- 0.33952 0.34128 0.34741 0.34751 0.34775 Eigenvalues --- 0.34801 0.34840 0.34864 0.35091 0.35200 Eigenvalues --- 0.36674 0.48379 0.53959 Use linear search instead of GDIIS. RFO step: Lambda=-7.77600304D-04 EMin=-7.77597324D-04 I= 1 Eig= -7.78D-04 Dot1= -6.64D-07 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.64D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -3.81D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03094336 RMS(Int)= 0.00417357 Iteration 2 RMS(Cart)= 0.00359847 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00004286 RMS(Int)= 0.00000549 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87417 0.00000 0.00000 -0.00332 -0.00332 2.87085 R2 2.84628 0.00000 0.00000 -0.00161 -0.00161 2.84467 R3 2.85779 0.00000 0.00000 -0.00404 -0.00404 2.85375 R4 2.85778 0.00001 0.00000 0.00877 0.00877 2.86656 R5 2.07412 0.00000 0.00000 0.00113 0.00113 2.07524 R6 2.07410 0.00000 0.00000 0.00076 0.00076 2.07486 R7 2.62042 0.00000 0.00000 0.00263 0.00263 2.62305 R8 2.06069 0.00000 0.00000 -0.00091 -0.00091 2.05979 R9 2.05947 0.00000 0.00000 -0.00047 -0.00047 2.05900 R10 2.06070 0.00000 0.00000 0.00199 0.00199 2.06269 R11 2.05940 0.00000 0.00000 -0.00081 -0.00081 2.05859 R12 2.05543 0.00000 0.00000 -0.00030 -0.00030 2.05513 R13 2.06077 0.00000 0.00000 0.00220 0.00220 2.06297 R14 2.05543 0.00000 0.00000 0.00046 0.00046 2.05588 R15 2.05940 0.00000 0.00000 0.00027 0.00027 2.05968 R16 2.06079 0.00000 0.00000 -0.00148 -0.00148 2.05931 R17 1.82826 0.00000 0.00000 -0.00011 -0.00011 1.82815 A1 1.89295 0.00000 0.00000 -0.00070 -0.00071 1.89224 A2 1.91332 0.00000 0.00000 0.00504 0.00504 1.91836 A3 1.91325 0.00000 0.00000 -0.00139 -0.00140 1.91185 A4 1.91603 0.00000 0.00000 -0.00154 -0.00154 1.91449 A5 1.91601 0.00000 0.00000 -0.00184 -0.00184 1.91417 A6 1.91218 0.00000 0.00000 0.00043 0.00042 1.91260 A7 1.85694 0.00000 0.00000 0.00008 0.00008 1.85702 A8 1.85700 0.00000 0.00000 0.00630 0.00628 1.86328 A9 1.85195 0.00000 0.00000 0.00364 0.00363 1.85558 A10 1.91689 0.00000 0.00000 -0.00363 -0.00364 1.91325 A11 1.98527 0.00000 0.00000 -0.00618 -0.00618 1.97909 A12 1.98530 0.00000 0.00000 0.00103 0.00099 1.98629 A13 1.90545 0.00000 0.00000 0.00046 0.00046 1.90591 A14 1.89504 0.00000 0.00000 0.00104 0.00103 1.89607 A15 1.90551 0.00000 0.00000 -0.00002 -0.00002 1.90549 A16 1.91667 0.00000 0.00000 0.00559 0.00558 1.92225 A17 1.92414 0.00000 0.00000 -0.00379 -0.00379 1.92035 A18 1.91670 0.00000 0.00000 -0.00321 -0.00321 1.91349 A19 1.89134 0.00000 0.00000 -0.00090 -0.00090 1.89044 A20 1.89500 0.00000 0.00000 -0.00256 -0.00256 1.89244 A21 1.89656 0.00000 0.00000 0.00210 0.00211 1.89866 A22 1.93492 0.00000 0.00000 0.00305 0.00305 1.93797 A23 1.92136 0.00000 0.00000 -0.00080 -0.00080 1.92056 A24 1.92376 0.00000 0.00000 -0.00093 -0.00093 1.92283 A25 1.89503 0.00000 0.00000 -0.00251 -0.00252 1.89252 A26 1.89138 0.00000 0.00000 -0.00227 -0.00228 1.88910 A27 1.89655 0.00000 0.00000 -0.00450 -0.00450 1.89205 A28 1.93489 0.00000 0.00000 -0.00299 -0.00300 1.93190 A29 1.92373 0.00000 0.00000 0.00583 0.00583 1.92956 A30 1.92135 0.00000 0.00000 0.00611 0.00610 1.92745 A31 1.92827 0.00000 0.00000 -0.00315 -0.00315 1.92512 D1 -1.02183 0.00000 0.00000 0.00309 0.00309 -1.01874 D2 1.02154 0.00000 0.00000 0.00198 0.00197 1.02351 D3 3.14148 0.00000 0.00000 0.00834 0.00835 -3.13336 D4 -3.11368 0.00000 0.00000 0.00241 0.00241 -3.11127 D5 -1.07031 0.00000 0.00000 0.00130 0.00129 -1.06902 D6 1.04963 0.00000 0.00000 0.00766 0.00767 1.05730 D7 1.06994 0.00000 0.00000 -0.00039 -0.00038 1.06956 D8 3.11331 0.00000 0.00000 -0.00149 -0.00150 3.11182 D9 -1.04993 0.00000 0.00000 0.00487 0.00488 -1.04506 D10 1.05218 0.00000 0.00000 -0.02206 -0.02207 1.03012 D11 3.14143 0.00000 0.00000 -0.01442 -0.01442 3.12701 D12 -1.05243 0.00000 0.00000 -0.01770 -0.01770 -1.07014 D13 -3.14085 0.00000 0.00000 -0.01727 -0.01727 3.12507 D14 -1.05159 0.00000 0.00000 -0.00963 -0.00963 -1.06122 D15 1.03772 0.00000 0.00000 -0.01291 -0.01291 1.02481 D16 -1.03787 0.00000 0.00000 -0.01887 -0.01887 -1.05673 D17 1.05138 0.00000 0.00000 -0.01123 -0.01122 1.04016 D18 3.14070 0.00000 0.00000 -0.01451 -0.01451 3.12620 D19 -3.12741 0.00000 0.00000 -0.01525 -0.01525 3.14053 D20 -1.02441 0.00000 0.00000 -0.01359 -0.01359 -1.03800 D21 1.06818 0.00000 0.00000 -0.01497 -0.01498 1.05321 D22 1.07810 0.00000 0.00000 -0.01652 -0.01652 1.06158 D23 -3.10208 0.00000 0.00000 -0.01487 -0.01486 -3.11695 D24 -1.00949 0.00000 0.00000 -0.01625 -0.01625 -1.02574 D25 -1.02719 0.00000 0.00000 -0.01357 -0.01356 -1.04076 D26 1.07581 0.00000 0.00000 -0.01191 -0.01191 1.06390 D27 -3.11479 0.00000 0.00000 -0.01329 -0.01329 -3.12808 D28 1.02457 0.00000 0.00000 0.00638 0.00637 1.03094 D29 3.12759 0.00000 0.00000 -0.00001 -0.00001 3.12757 D30 -1.06801 0.00000 0.00000 0.00343 0.00343 -1.06458 D31 3.10218 0.00000 0.00000 0.00355 0.00355 3.10574 D32 -1.07799 0.00000 0.00000 -0.00284 -0.00283 -1.08082 D33 1.00961 0.00000 0.00000 0.00061 0.00061 1.01022 D34 -1.07569 0.00000 0.00000 0.00078 0.00078 -1.07491 D35 1.02733 0.00000 0.00000 -0.00561 -0.00561 1.02172 D36 3.11492 0.00000 0.00000 -0.00217 -0.00217 3.11275 D37 -3.14017 0.00000 0.00000 0.20880 0.20880 -2.93137 D38 1.10766 0.00000 0.00000 0.20975 0.20976 1.31742 D39 -1.10473 0.00000 0.00000 0.21936 0.21935 -0.88538 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.207631 0.000006 NO RMS Displacement 0.032576 0.000004 NO Predicted change in Energy=-5.534067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.645760 -1.377260 0.004999 2 6 0 -0.147912 -0.676164 1.257413 3 1 0 -0.521757 -1.260123 2.109008 4 1 0 0.948764 -0.722658 1.231510 5 6 0 -0.130292 -2.791555 0.014914 6 1 0 -0.487407 -3.296971 0.912191 7 1 0 -0.497676 -3.302300 -0.874662 8 1 0 0.961068 -2.775484 0.004214 9 6 0 -0.138109 -0.659216 -1.222691 10 1 0 -0.508544 -1.182853 -2.103193 11 1 0 -0.501228 0.365563 -1.196361 12 1 0 0.953432 -0.672202 -1.211357 13 6 0 -2.162630 -1.386598 -0.002260 14 1 0 -2.513121 -0.357109 0.027641 15 1 0 -2.496338 -1.880645 -0.914683 16 1 0 -2.507560 -1.933845 0.874709 17 8 0 -0.655245 0.614963 1.209351 18 1 0 -0.225561 1.169454 1.875536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519187 0.000000 3 H 2.110912 1.098172 0.000000 4 H 2.115500 1.097967 1.794799 0.000000 5 C 1.505335 2.453363 2.623692 2.631502 0.000000 6 H 2.129170 2.665158 2.362690 2.965071 1.089992 7 H 2.121677 3.400687 3.615710 3.630800 1.089577 8 H 2.130005 2.684676 2.987515 2.391757 1.091530 9 C 1.510139 2.480182 3.407124 2.684851 2.465481 10 H 2.121579 3.417669 4.212930 3.668211 2.686517 11 H 2.121695 2.689058 3.683577 3.030060 3.401790 12 H 2.129329 2.703294 3.680578 2.443392 2.677659 13 C 1.516916 2.480037 2.676922 3.412298 2.470748 14 H 2.127971 2.684837 3.018783 3.683419 3.406547 15 H 2.126935 3.418170 3.664250 4.220878 2.700386 16 H 2.128963 2.701141 2.433271 3.679736 2.669516 17 O 2.327983 1.388058 2.084022 2.088676 3.647824 18 H 3.187668 1.947925 2.458676 2.318167 4.377280 6 7 8 9 10 6 H 0.000000 7 H 1.786891 0.000000 8 H 1.787303 1.782664 0.000000 9 C 3.411376 2.690039 2.681805 0.000000 10 H 3.682728 2.449789 3.022813 1.089358 0.000000 11 H 4.226150 3.681946 3.666861 1.087530 1.794433 12 H 3.670816 3.022664 2.429294 1.091678 1.787040 13 C 2.700392 2.683854 3.418557 2.473301 2.681684 14 H 3.678143 3.681076 4.233092 2.700977 3.039841 15 H 3.062557 2.453030 3.687650 2.673575 2.418842 16 H 2.437321 2.995430 3.673893 3.411461 3.664417 17 O 3.926793 4.439920 3.944610 2.793884 3.771818 18 H 4.576632 5.256827 4.524652 3.598707 4.630736 11 12 13 14 15 11 H 0.000000 12 H 1.786958 0.000000 13 C 2.693734 3.417911 0.000000 14 H 2.463361 3.694778 1.087927 0.000000 15 H 3.017492 3.667324 1.089935 1.791485 0.000000 16 H 3.688086 4.233424 1.089739 1.789875 1.790218 17 O 2.423504 3.178751 2.783245 2.406879 3.758883 18 H 3.187284 3.782939 3.716417 3.313313 4.716445 16 17 18 16 H 0.000000 17 O 3.168513 0.000000 18 H 3.979905 0.967415 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): 4.5689963 2.7335134 2.7236772 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 285.9408693894 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= 4.62D-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= -0.019956 0.001696 0.023760 Rot= 0.999994 -0.002367 0.001660 -0.001788 Ang= -0.39 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393213900 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -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 7 -0.001232897 -0.001072790 -0.000330041 2 6 0.000189528 0.001370924 0.001366236 3 1 -0.000124562 -0.000152301 -0.000461539 4 1 -0.000608631 0.000006053 -0.000463743 5 6 0.001483113 -0.000136078 0.000094806 6 1 -0.000480675 -0.000388367 -0.000057288 7 1 -0.000374761 -0.000231422 0.000162266 8 1 -0.000564507 0.000161373 0.000024000 9 6 0.000695779 0.000699482 0.000204808 10 1 -0.000153169 0.000184973 -0.000357236 11 1 0.000017346 0.000130658 -0.000356220 12 1 -0.000715381 -0.000154378 0.000066254 13 6 0.002366506 0.000756935 -0.000686604 14 1 -0.000152292 -0.000145829 0.000506871 15 1 -0.000031050 -0.000284507 0.000329949 16 1 -0.000617756 -0.000057175 0.000115860 17 8 0.000364873 -0.000940070 0.000086423 18 1 -0.000061463 0.000252519 -0.000244801 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366506 RMS 0.000625815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568356 RMS 0.000329724 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 9 ITU= 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89129. Iteration 1 RMS(Cart)= 0.02883078 RMS(Int)= 0.00269323 Iteration 2 RMS(Cart)= 0.00272247 RMS(Int)= 0.00001084 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87085 0.00040 0.00300 0.00000 0.00300 2.87384 R2 2.84467 0.00058 0.00144 0.00000 0.00144 2.84612 R3 2.85375 0.00072 0.00361 0.00000 0.00361 2.85735 R4 2.86656 -0.00157 -0.00785 0.00000 -0.00785 2.85871 R5 2.07524 -0.00023 -0.00100 0.00000 -0.00100 2.07425 R6 2.07486 -0.00060 -0.00068 0.00000 -0.00068 2.07417 R7 2.62305 -0.00074 -0.00235 0.00000 -0.00235 2.62070 R8 2.05979 0.00029 0.00081 0.00000 0.00081 2.06059 R9 2.05900 0.00010 0.00042 0.00000 0.00042 2.05942 R10 2.06269 -0.00056 -0.00178 0.00000 -0.00178 2.06092 R11 2.05859 0.00025 0.00072 0.00000 0.00072 2.05931 R12 2.05513 0.00011 0.00027 0.00000 0.00027 2.05540 R13 2.06297 -0.00071 -0.00197 0.00000 -0.00197 2.06100 R14 2.05588 -0.00008 -0.00041 0.00000 -0.00041 2.05548 R15 2.05968 -0.00014 -0.00025 0.00000 -0.00025 2.05943 R16 2.05931 0.00032 0.00132 0.00000 0.00132 2.06063 R17 1.82815 -0.00005 0.00009 0.00000 0.00009 1.82824 A1 1.89224 0.00015 0.00061 0.00000 0.00061 1.89285 A2 1.91836 -0.00020 -0.00449 0.00000 -0.00449 1.91388 A3 1.91185 -0.00012 0.00123 0.00000 0.00123 1.91309 A4 1.91449 0.00021 0.00137 0.00000 0.00137 1.91586 A5 1.91417 -0.00003 0.00166 0.00000 0.00166 1.91583 A6 1.91260 -0.00001 -0.00038 0.00000 -0.00038 1.91222 A7 1.85702 -0.00020 -0.00010 0.00000 -0.00010 1.85692 A8 1.86328 -0.00034 -0.00559 0.00000 -0.00559 1.85769 A9 1.85558 -0.00037 -0.00323 0.00000 -0.00323 1.85234 A10 1.91325 0.00025 0.00325 0.00000 0.00325 1.91650 A11 1.97909 0.00034 0.00551 0.00000 0.00551 1.98460 A12 1.98629 0.00021 -0.00088 0.00000 -0.00087 1.98542 A13 1.90591 0.00014 -0.00041 0.00000 -0.00041 1.90551 A14 1.89607 0.00004 -0.00092 0.00000 -0.00092 1.89515 A15 1.90549 -0.00017 0.00002 0.00000 0.00002 1.90550 A16 1.92225 -0.00037 -0.00499 0.00000 -0.00498 1.91727 A17 1.92035 0.00017 0.00338 0.00000 0.00338 1.92373 A18 1.91349 0.00019 0.00287 0.00000 0.00287 1.91636 A19 1.89044 0.00033 0.00081 0.00000 0.00081 1.89125 A20 1.89244 0.00048 0.00227 0.00000 0.00227 1.89471 A21 1.89866 -0.00033 -0.00188 0.00000 -0.00188 1.89678 A22 1.93797 -0.00041 -0.00273 0.00000 -0.00273 1.93524 A23 1.92056 -0.00002 0.00071 0.00000 0.00071 1.92127 A24 1.92283 -0.00004 0.00085 0.00000 0.00085 1.92368 A25 1.89252 0.00019 0.00227 0.00000 0.00227 1.89478 A26 1.88910 0.00002 0.00204 0.00000 0.00204 1.89114 A27 1.89205 0.00066 0.00403 0.00000 0.00403 1.89608 A28 1.93190 0.00012 0.00267 0.00000 0.00268 1.93457 A29 1.92956 -0.00052 -0.00523 0.00000 -0.00523 1.92433 A30 1.92745 -0.00043 -0.00545 0.00000 -0.00545 1.92200 A31 1.92512 0.00055 0.00282 0.00000 0.00282 1.92794 D1 -1.01874 0.00013 -0.00262 0.00000 -0.00262 -1.02136 D2 1.02351 0.00016 -0.00162 0.00000 -0.00162 1.02189 D3 -3.13336 0.00003 -0.00729 0.00000 -0.00729 -3.14065 D4 -3.11127 -0.00010 -0.00200 0.00000 -0.00200 -3.11328 D5 -1.06902 -0.00007 -0.00101 0.00000 -0.00101 -1.07003 D6 1.05730 -0.00020 -0.00668 0.00000 -0.00668 1.05062 D7 1.06956 0.00011 0.00049 0.00000 0.00049 1.07005 D8 3.11182 0.00014 0.00148 0.00000 0.00148 3.11329 D9 -1.04506 0.00002 -0.00419 0.00000 -0.00419 -1.04925 D10 1.03012 0.00019 0.01978 0.00000 0.01978 1.04990 D11 3.12701 -0.00016 0.01295 0.00000 0.01295 3.13996 D12 -1.07014 -0.00001 0.01588 0.00000 0.01588 -1.05426 D13 3.12507 0.00016 0.01551 0.00000 0.01551 3.14057 D14 -1.06122 -0.00018 0.00868 0.00000 0.00868 -1.05255 D15 1.02481 -0.00003 0.01161 0.00000 0.01161 1.03642 D16 -1.05673 0.00025 0.01694 0.00000 0.01694 -1.03980 D17 1.04016 -0.00009 0.01011 0.00000 0.01011 1.05027 D18 3.12620 0.00006 0.01304 0.00000 0.01304 3.13924 D19 3.14053 0.00020 0.01372 0.00000 0.01372 -3.12894 D20 -1.03800 0.00018 0.01222 0.00000 0.01222 -1.02578 D21 1.05321 0.00023 0.01348 0.00000 0.01348 1.06668 D22 1.06158 0.00001 0.01487 0.00000 0.01487 1.07645 D23 -3.11695 -0.00002 0.01337 0.00000 0.01337 -3.10357 D24 -1.02574 0.00003 0.01463 0.00000 0.01463 -1.01111 D25 -1.04076 -0.00008 0.01220 0.00000 0.01220 -1.02855 D26 1.06390 -0.00010 0.01071 0.00000 0.01071 1.07461 D27 -3.12808 -0.00005 0.01196 0.00000 0.01196 -3.11611 D28 1.03094 -0.00029 -0.00558 0.00000 -0.00558 1.02537 D29 3.12757 -0.00003 0.00013 0.00000 0.00013 3.12771 D30 -1.06458 -0.00016 -0.00293 0.00000 -0.00293 -1.06751 D31 3.10574 -0.00020 -0.00308 0.00000 -0.00308 3.10266 D32 -1.08082 0.00007 0.00263 0.00000 0.00263 -1.07819 D33 1.01022 -0.00006 -0.00044 0.00000 -0.00044 1.00978 D34 -1.07491 0.00003 -0.00059 0.00000 -0.00059 -1.07550 D35 1.02172 0.00030 0.00512 0.00000 0.00512 1.02684 D36 3.11275 0.00017 0.00205 0.00000 0.00205 3.11480 D37 -2.93137 0.00019 -0.18476 0.00000 -0.18475 -3.11613 D38 1.31742 0.00048 -0.18558 0.00000 -0.18558 1.13184 D39 -0.88538 -0.00035 -0.19415 0.00000 -0.19415 -1.07953 Item Value Threshold Converged? Maximum Force 0.001568 0.000002 NO RMS Force 0.000330 0.000001 NO Maximum Displacement 0.182418 0.000006 NO RMS Displacement 0.028870 0.000004 NO Predicted change in Energy=-2.887088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641586 -1.377363 0.002005 2 6 0 -0.132158 -0.668460 1.247271 3 1 0 -0.503818 -1.243645 2.105090 4 1 0 0.963438 -0.723024 1.209444 5 6 0 -0.130497 -2.794012 0.017215 6 1 0 -0.499670 -3.298421 0.910690 7 1 0 -0.495756 -3.304594 -0.873600 8 1 0 0.960018 -2.781480 0.014815 9 6 0 -0.135987 -0.664444 -1.231852 10 1 0 -0.523249 -1.181088 -2.109714 11 1 0 -0.483857 0.365705 -1.203412 12 1 0 0.954239 -0.694302 -1.230378 13 6 0 -2.154349 -1.379166 0.001802 14 1 0 -2.501851 -0.348867 0.030882 15 1 0 -2.496806 -1.878461 -0.904346 16 1 0 -2.502300 -1.919945 0.882453 17 8 0 -0.629595 0.624584 1.185233 18 1 0 -0.322093 1.141979 1.942684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520772 0.000000 3 H 2.111830 1.097643 0.000000 4 H 2.112385 1.097605 1.796125 0.000000 5 C 1.506099 2.455812 2.627209 2.628136 0.000000 6 H 2.129862 2.676760 2.376701 2.977013 1.090420 7 H 2.121832 3.402867 3.622178 3.623925 1.089798 8 H 2.129987 2.678927 2.979429 2.379999 1.090590 9 C 1.512047 2.479129 3.406751 2.678076 2.468857 10 H 2.124120 3.418346 4.215313 3.665634 2.698074 11 H 2.125135 2.683103 3.679211 3.016930 3.405672 12 H 2.128849 2.705489 3.681447 2.440009 2.672437 13 C 1.512764 2.479023 2.677021 3.407274 2.469413 14 H 2.125847 2.682758 3.015809 3.679297 3.406205 15 H 2.124715 3.418350 3.664928 4.216210 2.699430 16 H 2.128812 2.704973 2.438474 3.681152 2.671718 17 O 2.325502 1.386815 2.086201 2.086716 3.646938 18 H 3.196153 1.948683 2.398042 2.380854 4.385905 6 7 8 9 10 6 H 0.000000 7 H 1.784305 0.000000 8 H 1.788996 1.783875 0.000000 9 C 3.414760 2.688526 2.690213 0.000000 10 H 3.688699 2.457237 3.045482 1.089741 0.000000 11 H 4.230307 3.685108 3.670644 1.087672 1.793182 12 H 3.671438 3.007225 2.430401 1.090636 1.786943 13 C 2.692133 2.687849 3.415543 2.471136 2.675485 14 H 3.671874 3.684946 4.231123 2.700259 3.031437 15 H 3.049458 2.457438 3.689164 2.674802 2.415402 16 H 2.431362 3.004529 3.671878 3.412624 3.662734 17 O 3.934745 4.437921 3.936752 2.783440 3.758781 18 H 4.562203 5.266273 4.555658 3.657250 4.675365 11 12 13 14 15 11 H 0.000000 12 H 1.786747 0.000000 13 C 2.699567 3.413301 0.000000 14 H 2.471112 3.695221 1.087712 0.000000 15 H 3.029470 3.663092 1.089806 1.792856 0.000000 16 H 3.694475 4.232484 1.090439 1.787025 1.787289 17 O 2.407049 3.175400 2.782157 2.405302 3.757399 18 H 3.244486 3.881917 3.671561 3.260208 4.685938 16 17 18 16 H 0.000000 17 O 3.173850 0.000000 18 H 3.905480 0.967465 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): 4.5729724 2.7354701 2.7255708 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 286.0135100331 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.002273 0.000204 0.002398 Rot= 1.000000 -0.000239 0.000186 -0.000204 Ang= -0.04 deg. B after Tr= 0.017421 -0.001638 -0.021221 Rot= 0.999995 0.002109 -0.001456 0.001563 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218335 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -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 7 -0.000110210 -0.000058522 0.000000944 2 6 0.000033797 0.000118422 0.000140623 3 1 -0.000015591 -0.000030085 -0.000042415 4 1 -0.000054399 -0.000006199 -0.000049087 5 6 0.000155268 -0.000016113 0.000018056 6 1 -0.000051089 -0.000039526 -0.000006355 7 1 -0.000041887 -0.000020435 0.000016372 8 1 -0.000061560 0.000017257 0.000001634 9 6 0.000071224 0.000076237 0.000016247 10 1 -0.000015799 0.000017717 -0.000036430 11 1 0.000006833 0.000012889 -0.000036800 12 1 -0.000076431 -0.000012883 0.000009710 13 6 0.000234845 0.000078139 -0.000071751 14 1 -0.000015131 -0.000014850 0.000054341 15 1 -0.000000173 -0.000029936 0.000033209 16 1 -0.000063424 -0.000004539 0.000012357 17 8 -0.000007354 -0.000113766 -0.000048883 18 1 0.000011081 0.000026193 -0.000011772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234845 RMS 0.000061966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156209 RMS 0.000036696 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 1 2 3 4 5 6 7 8 10 9 11 12 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00193 0.00248 0.00286 0.00449 Eigenvalues --- 0.04513 0.04903 0.05115 0.05611 0.05783 Eigenvalues --- 0.05861 0.05889 0.05904 0.06051 0.06404 Eigenvalues --- 0.06797 0.11723 0.13090 0.13539 0.14605 Eigenvalues --- 0.15310 0.15454 0.16000 0.16001 0.16003 Eigenvalues --- 0.16045 0.16132 0.16178 0.16434 0.18703 Eigenvalues --- 0.27839 0.28793 0.31686 0.32594 0.33951 Eigenvalues --- 0.34161 0.34718 0.34755 0.34782 0.34823 Eigenvalues --- 0.34838 0.34851 0.35155 0.35250 0.47058 Eigenvalues --- 0.53725 1.06147 1.35273 Eigenvalue 1 is 2.53D-08 Eigenvector: D39 D38 D37 D10 D16 1 -0.58683 -0.56394 -0.56020 0.04792 0.03997 D12 D13 D22 D24 D19 1 0.03733 0.03668 0.03395 0.03309 0.03224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.12466071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11179 -0.11179 Iteration 1 RMS(Cart)= 0.00048534 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87384 -0.00002 0.00033 -0.00033 0.00000 2.87385 R2 2.84612 0.00006 0.00016 -0.00012 0.00004 2.84616 R3 2.85735 0.00008 0.00040 -0.00031 0.00009 2.85745 R4 2.85871 -0.00016 -0.00088 0.00082 -0.00006 2.85865 R5 2.07425 -0.00001 -0.00011 0.00010 -0.00001 2.07423 R6 2.07417 -0.00005 -0.00008 0.00004 -0.00003 2.07414 R7 2.62070 -0.00008 -0.00026 0.00019 -0.00007 2.62062 R8 2.06059 0.00003 0.00009 -0.00006 0.00003 2.06062 R9 2.05942 0.00001 0.00005 -0.00004 0.00001 2.05943 R10 2.06092 -0.00006 -0.00020 0.00013 -0.00007 2.06085 R11 2.05931 0.00003 0.00008 -0.00005 0.00003 2.05934 R12 2.05540 0.00001 0.00003 -0.00003 0.00000 2.05540 R13 2.06100 -0.00008 -0.00022 0.00014 -0.00008 2.06093 R14 2.05548 -0.00001 -0.00005 0.00003 -0.00002 2.05546 R15 2.05943 -0.00001 -0.00003 0.00000 -0.00002 2.05941 R16 2.06063 0.00003 0.00015 -0.00011 0.00004 2.06067 R17 1.82824 0.00001 0.00001 0.00001 0.00002 1.82827 A1 1.89285 0.00002 0.00007 -0.00003 0.00004 1.89289 A2 1.91388 -0.00002 -0.00050 0.00040 -0.00010 1.91378 A3 1.91309 -0.00001 0.00014 -0.00011 0.00003 1.91311 A4 1.91586 0.00002 0.00015 -0.00012 0.00004 1.91590 A5 1.91583 -0.00001 0.00019 -0.00018 0.00001 1.91584 A6 1.91222 0.00000 -0.00004 0.00003 -0.00001 1.91221 A7 1.85692 0.00000 -0.00001 0.00003 0.00001 1.85694 A8 1.85769 -0.00002 -0.00062 0.00053 -0.00010 1.85759 A9 1.85234 -0.00012 -0.00036 0.00019 -0.00017 1.85218 A10 1.91650 0.00002 0.00036 -0.00027 0.00009 1.91660 A11 1.98460 0.00006 0.00062 -0.00045 0.00017 1.98477 A12 1.98542 0.00005 -0.00010 0.00007 -0.00003 1.98538 A13 1.90551 0.00001 -0.00005 0.00001 -0.00004 1.90547 A14 1.89515 0.00000 -0.00010 0.00002 -0.00009 1.89506 A15 1.90550 -0.00002 0.00000 0.00008 0.00008 1.90558 A16 1.91727 -0.00004 -0.00056 0.00036 -0.00020 1.91707 A17 1.92373 0.00002 0.00038 -0.00025 0.00013 1.92386 A18 1.91636 0.00002 0.00032 -0.00021 0.00011 1.91647 A19 1.89125 0.00003 0.00009 -0.00002 0.00007 1.89132 A20 1.89471 0.00005 0.00025 -0.00016 0.00010 1.89480 A21 1.89678 -0.00004 -0.00021 0.00012 -0.00009 1.89669 A22 1.93524 -0.00004 -0.00031 0.00022 -0.00008 1.93516 A23 1.92127 0.00000 0.00008 -0.00007 0.00001 1.92128 A24 1.92368 -0.00001 0.00009 -0.00010 -0.00001 1.92367 A25 1.89478 0.00002 0.00025 -0.00012 0.00013 1.89491 A26 1.89114 0.00000 0.00023 -0.00016 0.00007 1.89121 A27 1.89608 0.00007 0.00045 -0.00034 0.00011 1.89619 A28 1.93457 0.00002 0.00030 -0.00020 0.00010 1.93467 A29 1.92433 -0.00005 -0.00058 0.00039 -0.00019 1.92414 A30 1.92200 -0.00004 -0.00061 0.00040 -0.00021 1.92179 A31 1.92794 0.00004 0.00032 -0.00026 0.00005 1.92800 D1 -1.02136 0.00001 -0.00029 0.00067 0.00038 -1.02098 D2 1.02189 0.00002 -0.00018 0.00063 0.00045 1.02234 D3 -3.14065 0.00000 -0.00082 0.00108 0.00027 -3.14039 D4 -3.11328 -0.00001 -0.00022 0.00060 0.00037 -3.11291 D5 -1.07003 0.00000 -0.00011 0.00055 0.00044 -1.06959 D6 1.05062 -0.00002 -0.00075 0.00101 0.00026 1.05087 D7 1.07005 0.00001 0.00005 0.00038 0.00043 1.07048 D8 3.11329 0.00002 0.00017 0.00033 0.00050 3.11379 D9 -1.04925 0.00000 -0.00047 0.00079 0.00032 -1.04893 D10 1.04990 0.00002 0.00221 -0.00168 0.00053 1.05042 D11 3.13996 -0.00002 0.00145 -0.00124 0.00021 3.14017 D12 -1.05426 0.00000 0.00178 -0.00143 0.00034 -1.05391 D13 3.14057 0.00002 0.00173 -0.00128 0.00045 3.14102 D14 -1.05255 -0.00002 0.00097 -0.00084 0.00013 -1.05241 D15 1.03642 0.00000 0.00130 -0.00103 0.00026 1.03668 D16 -1.03980 0.00003 0.00189 -0.00143 0.00046 -1.03933 D17 1.05027 -0.00001 0.00113 -0.00098 0.00015 1.05042 D18 3.13924 0.00001 0.00146 -0.00118 0.00028 3.13952 D19 -3.12894 0.00002 0.00153 -0.00138 0.00016 -3.12879 D20 -1.02578 0.00002 0.00137 -0.00121 0.00016 -1.02562 D21 1.06668 0.00002 0.00151 -0.00135 0.00015 1.06684 D22 1.07645 0.00000 0.00166 -0.00151 0.00015 1.07660 D23 -3.10357 0.00000 0.00149 -0.00134 0.00015 -3.10342 D24 -1.01111 0.00000 0.00164 -0.00149 0.00015 -1.01097 D25 -1.02855 -0.00001 0.00136 -0.00124 0.00012 -1.02843 D26 1.07461 -0.00001 0.00120 -0.00107 0.00012 1.07473 D27 -3.11611 -0.00001 0.00134 -0.00122 0.00012 -3.11600 D28 1.02537 -0.00003 -0.00062 0.00047 -0.00016 1.02521 D29 3.12771 0.00000 0.00002 0.00007 0.00008 3.12779 D30 -1.06751 -0.00002 -0.00033 0.00026 -0.00007 -1.06758 D31 3.10266 -0.00002 -0.00034 0.00026 -0.00009 3.10257 D32 -1.07819 0.00001 0.00029 -0.00014 0.00015 -1.07804 D33 1.00978 -0.00001 -0.00005 0.00005 0.00000 1.00978 D34 -1.07550 0.00000 -0.00007 0.00002 -0.00004 -1.07555 D35 1.02684 0.00003 0.00057 -0.00038 0.00019 1.02703 D36 3.11480 0.00002 0.00023 -0.00018 0.00004 3.11485 D37 -3.11613 0.00002 -0.02065 0.01830 -0.00235 -3.11848 D38 1.13184 0.00007 -0.02075 0.01839 -0.00236 1.12948 D39 -1.07953 -0.00005 -0.02170 0.01910 -0.00260 -1.08213 Item Value Threshold Converged? Maximum Force 0.000156 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.003159 0.000006 NO RMS Displacement 0.000485 0.000004 NO Predicted change in Energy=-5.163264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641470 -1.377361 0.001999 2 6 0 -0.131841 -0.668359 1.247128 3 1 0 -0.503113 -1.243624 2.105051 4 1 0 0.963733 -0.722668 1.208854 5 6 0 -0.130520 -2.794082 0.017266 6 1 0 -0.500100 -3.298512 0.910581 7 1 0 -0.495810 -3.304563 -0.873600 8 1 0 0.959962 -2.781747 0.015085 9 6 0 -0.135870 -0.664497 -1.231948 10 1 0 -0.523323 -1.180998 -2.109828 11 1 0 -0.483473 0.365741 -1.203533 12 1 0 0.954308 -0.694627 -1.230534 13 6 0 -2.154202 -1.378993 0.001893 14 1 0 -2.501716 -0.348710 0.031019 15 1 0 -2.496840 -1.878425 -0.904096 16 1 0 -2.502280 -1.919665 0.882583 17 8 0 -0.629556 0.624530 1.184974 18 1 0 -0.323765 1.141556 1.943386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520773 0.000000 3 H 2.111837 1.097636 0.000000 4 H 2.112297 1.097587 1.796163 0.000000 5 C 1.506121 2.455863 2.627088 2.628312 0.000000 6 H 2.129866 2.677048 2.376833 2.977708 1.090436 7 H 2.121792 3.402872 3.622139 3.623957 1.089804 8 H 2.130036 2.678876 2.978988 2.380106 1.090554 9 C 1.512096 2.479083 3.406732 2.677691 2.468947 10 H 2.124225 3.418364 4.215393 3.665386 2.698308 11 H 2.125247 2.683048 3.679289 3.016397 3.405790 12 H 2.128796 2.705406 3.681250 2.439567 2.672372 13 C 1.512733 2.479024 2.677255 3.407204 2.469414 14 H 2.125907 2.682798 3.016105 3.679195 3.406259 15 H 2.124729 3.418369 3.665090 4.216148 2.699409 16 H 2.128881 2.705114 2.438879 3.681372 2.671820 17 O 2.325325 1.386775 2.086271 2.086645 3.646846 18 H 3.196069 1.948692 2.397370 2.381706 4.385946 6 7 8 9 10 6 H 0.000000 7 H 1.784197 0.000000 8 H 1.789061 1.783920 0.000000 9 C 3.414840 2.688479 2.690481 0.000000 10 H 3.688804 2.457345 3.045946 1.089755 0.000000 11 H 4.230426 3.685124 3.670860 1.087670 1.793142 12 H 3.671498 3.006994 2.430570 1.090595 1.786927 13 C 2.691900 2.687857 3.415540 2.471140 2.675506 14 H 3.671706 3.684977 4.231210 2.700377 3.031496 15 H 3.049044 2.457421 3.689223 2.674938 2.415568 16 H 2.431199 3.004670 3.671901 3.412709 3.662844 17 O 3.934757 4.437723 3.936741 2.783313 3.758582 18 H 4.562015 5.266212 4.556161 3.657852 4.675748 11 12 13 14 15 11 H 0.000000 12 H 1.786708 0.000000 13 C 2.699718 3.413220 0.000000 14 H 2.471409 3.695305 1.087702 0.000000 15 H 3.029784 3.663109 1.089793 1.792900 0.000000 16 H 3.694663 4.232492 1.090459 1.786913 1.787163 17 O 2.406922 3.175450 2.781785 2.404951 3.757093 18 H 3.245072 3.883144 3.670567 3.259066 4.685157 16 17 18 16 H 0.000000 17 O 3.173557 0.000000 18 H 3.904139 0.967478 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): 4.5729552 2.7355982 2.7257345 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 286.0162977369 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= 4.61D-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= 0.000172 -0.000025 -0.000188 Rot= 1.000000 0.000020 -0.000009 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393218418 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -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 7 -0.000109853 -0.000055187 -0.000014096 2 6 0.000023798 0.000098180 0.000103007 3 1 -0.000016109 -0.000020420 -0.000034325 4 1 -0.000039409 -0.000011364 -0.000035246 5 6 0.000091790 -0.000019511 0.000012106 6 1 -0.000033047 -0.000028589 -0.000004568 7 1 -0.000025359 -0.000018778 0.000010371 8 1 -0.000041481 0.000018782 0.000001820 9 6 0.000050554 0.000056867 0.000012066 10 1 -0.000013947 0.000013103 -0.000023313 11 1 0.000001504 0.000012154 -0.000023985 12 1 -0.000049285 -0.000011994 0.000004137 13 6 0.000198128 0.000050769 -0.000043024 14 1 -0.000003369 -0.000007519 0.000037781 15 1 0.000005666 -0.000022324 0.000015724 16 1 -0.000042083 -0.000003343 0.000013314 17 8 -0.000004010 -0.000069180 -0.000012013 18 1 0.000006514 0.000018353 -0.000019756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198128 RMS 0.000046897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158416 RMS 0.000027751 Search for a local minimum. Step number 13 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 10 9 11 12 13 DE= -8.27D-08 DEPred=-5.16D-08 R= 1.60D+00 Trust test= 1.60D+00 RLast= 4.57D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23740 0.00000 0.00190 0.00270 0.00320 Eigenvalues --- 0.00700 0.04347 0.04789 0.05123 0.05638 Eigenvalues --- 0.05813 0.05884 0.05904 0.05945 0.06131 Eigenvalues --- 0.06411 0.06711 0.09429 0.12864 0.13552 Eigenvalues --- 0.14550 0.15064 0.15982 0.15998 0.16000 Eigenvalues --- 0.16035 0.16076 0.16146 0.16231 0.17425 Eigenvalues --- 0.18560 0.28068 0.31462 0.32018 0.33693 Eigenvalues --- 0.33974 0.34139 0.34726 0.34757 0.34803 Eigenvalues --- 0.34820 0.34838 0.35020 0.35181 0.35406 Eigenvalues --- 0.48842 0.53371 1.52398 Eigenvalue 2 is 2.94D-08 Eigenvector: D39 D37 D38 D19 D22 1 -0.57294 -0.55235 -0.54686 0.07015 0.06964 D21 D24 D25 D27 D20 1 0.06926 0.06876 0.06101 0.06012 0.05985 Use linear search instead of GDIIS. RFO step: Lambda=-2.37396729D-01 EMin=-2.37396591D-01 I= 1 Eig= -2.37D-01 Dot1= -6.73D-05 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.73D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -1.38D-05. Quartic linear search produced a step of 0.68875. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09381854 RMS(Int)= 0.00426168 Iteration 2 RMS(Cart)= 0.00618672 RMS(Int)= 0.00142763 Iteration 3 RMS(Cart)= 0.00001241 RMS(Int)= 0.00142761 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87385 0.00000 0.00000 -0.05439 -0.05439 2.81946 R2 2.84616 0.00004 0.00003 0.02204 0.02207 2.86822 R3 2.85745 0.00005 0.00006 0.03857 0.03863 2.89608 R4 2.85865 -0.00016 -0.00004 -0.22273 -0.22277 2.63588 R5 2.07423 -0.00001 -0.00001 0.01320 0.01319 2.08742 R6 2.07414 -0.00004 -0.00002 0.00028 0.00026 2.07439 R7 2.62062 -0.00005 -0.00005 0.00199 0.00194 2.62256 R8 2.06062 0.00002 0.00002 0.01003 0.01005 2.07067 R9 2.05943 0.00001 0.00001 0.01324 0.01324 2.07267 R10 2.06085 -0.00004 -0.00005 -0.02221 -0.02225 2.03859 R11 2.05934 0.00002 0.00002 0.00824 0.00826 2.06760 R12 2.05540 0.00001 0.00000 0.01558 0.01558 2.07098 R13 2.06093 -0.00005 -0.00005 -0.01335 -0.01340 2.04752 R14 2.05546 -0.00001 -0.00001 -0.00702 -0.00704 2.04842 R15 2.05941 0.00000 -0.00002 0.01032 0.01031 2.06972 R16 2.06067 0.00003 0.00003 0.02230 0.02233 2.08300 R17 1.82827 0.00000 0.00002 -0.01433 -0.01432 1.81395 A1 1.89289 0.00001 0.00003 0.00248 0.00237 1.89526 A2 1.91378 -0.00002 -0.00007 0.00693 0.00646 1.92024 A3 1.91311 -0.00001 0.00002 -0.02550 -0.02549 1.88763 A4 1.91590 0.00002 0.00003 0.02243 0.02243 1.93833 A5 1.91584 0.00000 0.00001 0.00772 0.00778 1.92362 A6 1.91221 0.00000 -0.00001 -0.01391 -0.01406 1.89815 A7 1.85694 -0.00001 0.00001 -0.02619 -0.02436 1.83258 A8 1.85759 -0.00002 -0.00007 -0.02784 -0.02608 1.83151 A9 1.85218 -0.00007 -0.00012 -0.13315 -0.13296 1.71922 A10 1.91660 0.00002 0.00006 0.01814 0.01372 1.93031 A11 1.98477 0.00004 0.00011 0.07345 0.06733 2.05209 A12 1.98538 0.00003 -0.00002 0.07449 0.06811 2.05349 A13 1.90547 0.00001 -0.00003 0.03196 0.03179 1.93726 A14 1.89506 0.00001 -0.00006 0.04167 0.04165 1.93671 A15 1.90558 -0.00003 0.00005 -0.09399 -0.09321 1.81237 A16 1.91707 -0.00003 -0.00014 -0.03723 -0.03806 1.87901 A17 1.92386 0.00002 0.00009 0.02861 0.02921 1.95307 A18 1.91647 0.00002 0.00008 0.02878 0.02981 1.94628 A19 1.89132 0.00002 0.00005 -0.01725 -0.01720 1.87412 A20 1.89480 0.00003 0.00007 0.01157 0.01157 1.90637 A21 1.89669 -0.00002 -0.00006 0.00503 0.00490 1.90160 A22 1.93516 -0.00003 -0.00006 -0.01462 -0.01467 1.92049 A23 1.92128 0.00000 0.00001 0.00486 0.00488 1.92616 A24 1.92367 0.00000 0.00000 0.01040 0.01025 1.93392 A25 1.89491 0.00000 0.00009 -0.05771 -0.05831 1.83660 A26 1.89121 -0.00001 0.00005 -0.06009 -0.06064 1.83057 A27 1.89619 0.00005 0.00008 0.02243 0.02266 1.91885 A28 1.93467 0.00002 0.00007 0.07097 0.06932 2.00399 A29 1.92414 -0.00003 -0.00013 0.00001 -0.00006 1.92408 A30 1.92179 -0.00002 -0.00015 0.02131 0.02144 1.94323 A31 1.92800 0.00003 0.00004 0.01701 0.01705 1.94504 D1 -1.02098 0.00001 0.00026 0.00645 0.00784 -1.01314 D2 1.02234 0.00001 0.00031 0.00128 0.00035 1.02269 D3 -3.14039 0.00000 0.00018 0.00396 0.00415 -3.13624 D4 -3.11291 -0.00001 0.00026 -0.02637 -0.02498 -3.13788 D5 -1.06959 -0.00001 0.00030 -0.03155 -0.03247 -1.10205 D6 1.05087 -0.00002 0.00018 -0.02887 -0.02867 1.02221 D7 1.07048 0.00001 0.00030 0.00229 0.00380 1.07427 D8 3.11379 0.00001 0.00034 -0.00288 -0.00369 3.11010 D9 -1.04893 0.00000 0.00022 -0.00021 0.00011 -1.04882 D10 1.05042 0.00001 0.00036 -0.01230 -0.01227 1.03815 D11 3.14017 -0.00001 0.00015 -0.01395 -0.01336 3.12682 D12 -1.05391 0.00000 0.00024 -0.00947 -0.00936 -1.06328 D13 3.14102 0.00001 0.00031 0.01086 0.01078 -3.13139 D14 -1.05241 -0.00001 0.00009 0.00922 0.00969 -1.04272 D15 1.03668 0.00000 0.00018 0.01370 0.01369 1.05037 D16 -1.03933 0.00002 0.00032 0.01264 0.01270 -1.02663 D17 1.05042 0.00000 0.00010 0.01099 0.01162 1.06203 D18 3.13952 0.00001 0.00019 0.01547 0.01561 -3.12806 D19 -3.12879 0.00002 0.00011 0.03896 0.03916 -3.08963 D20 -1.02562 0.00002 0.00011 0.01799 0.01814 -1.00748 D21 1.06684 0.00002 0.00011 0.04020 0.04043 1.10727 D22 1.07660 0.00000 0.00010 0.01807 0.01807 1.09466 D23 -3.10342 0.00000 0.00010 -0.00291 -0.00295 -3.10637 D24 -1.01097 0.00000 0.00010 0.01930 0.01934 -0.99162 D25 -1.02843 0.00000 0.00008 0.00326 0.00336 -1.02508 D26 1.07473 -0.00001 0.00008 -0.01772 -0.01766 1.05708 D27 -3.11600 0.00000 0.00008 0.00449 0.00463 -3.11136 D28 1.02521 -0.00002 -0.00011 -0.01518 -0.01567 1.00954 D29 3.12779 0.00000 0.00006 0.00157 0.00234 3.13013 D30 -1.06758 -0.00001 -0.00005 0.00537 0.00541 -1.06217 D31 3.10257 -0.00002 -0.00006 -0.02299 -0.02357 3.07900 D32 -1.07804 0.00000 0.00010 -0.00624 -0.00556 -1.08360 D33 1.00978 0.00000 0.00000 -0.00244 -0.00249 1.00729 D34 -1.07555 0.00000 -0.00003 0.00076 0.00007 -1.07548 D35 1.02703 0.00002 0.00013 0.01751 0.01808 1.04511 D36 3.11485 0.00002 0.00003 0.02131 0.02115 3.13600 D37 -3.11848 0.00002 -0.00162 0.01999 0.01841 -3.10007 D38 1.12948 0.00005 -0.00162 0.09675 0.10027 1.22975 D39 -1.08213 -0.00003 -0.00179 -0.05834 -0.06532 -1.14745 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.380493 0.000006 NO RMS Displacement 0.096899 0.000004 NO Predicted change in Energy=-1.664956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648448 -1.379729 0.027288 2 6 0 -0.150289 -0.710052 1.263983 3 1 0 -0.548555 -1.315887 2.097366 4 1 0 0.942792 -0.796304 1.211757 5 6 0 -0.159851 -2.816732 0.024861 6 1 0 -0.523211 -3.356471 0.906521 7 1 0 -0.517671 -3.351407 -0.863442 8 1 0 0.914923 -2.723884 0.024511 9 6 0 -0.152979 -0.627544 -1.212634 10 1 0 -0.585180 -1.120733 -2.088466 11 1 0 -0.491818 0.413472 -1.162581 12 1 0 0.928771 -0.678972 -1.246543 13 6 0 -2.042737 -1.344752 0.045697 14 1 0 -2.300368 -0.293899 0.111582 15 1 0 -2.348769 -1.835721 -0.884281 16 1 0 -2.420763 -1.886156 0.928298 17 8 0 -0.708140 0.543778 1.057327 18 1 0 -0.463582 1.155990 1.755036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.491994 0.000000 3 H 2.073470 1.104617 0.000000 4 H 2.067704 1.097723 1.810632 0.000000 5 C 1.517798 2.444098 2.588224 2.589725 0.000000 6 H 2.167082 2.696365 2.362782 2.965939 1.095752 7 H 2.167490 3.411402 3.593143 3.601105 1.096811 8 H 2.061768 2.593547 2.901887 2.264044 1.078777 9 C 1.532540 2.477993 3.403880 2.665871 2.514754 10 H 2.132486 3.405393 4.190539 3.651223 2.742895 11 H 2.157751 2.695767 3.690685 3.026408 3.457519 12 H 2.145070 2.732778 3.710779 2.461139 2.715066 13 C 1.394849 2.338466 2.538259 3.251750 2.390066 14 H 1.978629 2.474681 2.838423 3.461341 3.309686 15 H 1.982417 3.273451 3.521536 4.038334 2.565206 16 H 2.051679 2.578945 2.279713 3.547060 2.606510 17 O 2.182756 1.387801 2.136704 2.131958 3.558038 18 H 3.073949 1.954839 2.496915 2.466676 4.343763 6 7 8 9 10 6 H 0.000000 7 H 1.769980 0.000000 8 H 1.801760 1.798492 0.000000 9 C 3.474901 2.770264 2.658117 0.000000 10 H 3.737956 2.545810 3.047142 1.094127 0.000000 11 H 4.300540 3.776833 3.637459 1.095916 1.794370 12 H 3.730005 3.062820 2.407786 1.083502 1.787745 13 C 2.664018 2.679370 3.263465 2.380959 2.594090 14 H 3.628990 3.671108 4.031191 2.544827 2.909593 15 H 2.975284 2.377111 3.502345 2.527648 2.252003 16 H 2.400627 2.996507 3.556040 3.363115 3.613323 17 O 3.907542 4.347194 3.791919 2.613985 3.561141 18 H 4.591932 5.213058 4.466364 3.476281 4.468865 11 12 13 14 15 11 H 0.000000 12 H 1.794034 0.000000 13 C 2.637543 3.308021 0.000000 14 H 2.322653 3.524219 1.083977 0.000000 15 H 2.929947 3.494505 1.095247 1.836111 0.000000 16 H 3.657990 4.172122 1.102274 1.793544 1.814709 17 O 2.234225 3.079352 2.524101 2.032566 3.481885 18 H 3.010750 3.783544 3.416033 2.859528 4.412512 16 17 18 16 H 0.000000 17 O 2.975618 0.000000 18 H 3.710621 0.959901 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): 4.8125373 2.9883483 2.8535083 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 292.7109657517 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= 4.51D-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= -0.022314 -0.015974 -0.017248 Rot= 0.999992 0.002534 0.001711 -0.002605 Ang= 0.46 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.371857005 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0085 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 7 0.058908649 -0.026057247 -0.011178209 2 6 0.000231037 -0.003458270 -0.012465205 3 1 0.002040471 0.010149003 0.001747280 4 1 0.000424723 0.009198259 0.006582207 5 6 0.000641956 0.004052809 -0.004865054 6 1 0.001441520 0.006175696 -0.000042337 7 1 0.002205961 0.006453380 0.000936412 8 1 0.008987214 -0.010112860 -0.000317155 9 6 -0.004026424 -0.003936850 -0.002490836 10 1 0.002310025 0.000174911 0.002279364 11 1 0.002183850 -0.007446559 0.001252914 12 1 0.004523431 -0.000204241 0.000235684 13 6 -0.063441156 -0.007170017 -0.005658414 14 1 -0.016061503 -0.003071907 -0.004907853 15 1 -0.013440781 0.004755028 0.005244290 16 1 -0.001402324 0.002592627 -0.007174892 17 8 0.012603955 0.011730080 0.024362222 18 1 0.001869396 0.006176159 0.006459581 ------------------------------------------------------------------- Cartesian Forces: Max 0.063441156 RMS 0.014132930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094069881 RMS 0.014872240 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99782. Iteration 1 RMS(Cart)= 0.09368522 RMS(Int)= 0.00384584 Iteration 2 RMS(Cart)= 0.00591604 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81946 0.04302 0.05427 0.00000 0.05427 2.87373 R2 2.86822 -0.00194 -0.02202 0.00000 -0.02202 2.84620 R3 2.89608 -0.00502 -0.03855 0.00000 -0.03855 2.85753 R4 2.63588 0.09407 0.22229 0.00000 0.22229 2.85817 R5 2.08742 -0.00498 -0.01316 0.00000 -0.01316 2.07426 R6 2.07439 -0.00061 -0.00026 0.00000 -0.00026 2.07414 R7 2.62256 0.00577 -0.00194 0.00000 -0.00194 2.62063 R8 2.07067 -0.00355 -0.01003 0.00000 -0.01003 2.06065 R9 2.07267 -0.00463 -0.01321 0.00000 -0.01321 2.05946 R10 2.03859 0.00808 0.02221 0.00000 0.02221 2.06080 R11 2.06760 -0.00282 -0.00824 0.00000 -0.00824 2.05936 R12 2.07098 -0.00769 -0.01555 0.00000 -0.01555 2.05543 R13 2.04752 0.00452 0.01337 0.00000 0.01337 2.06090 R14 2.04842 0.00054 0.00702 0.00000 0.00702 2.05544 R15 2.06972 -0.00283 -0.01028 0.00000 -0.01028 2.05943 R16 2.08300 -0.00654 -0.02228 0.00000 -0.02228 2.06072 R17 1.81395 0.00911 0.01429 0.00000 0.01429 1.82824 A1 1.89526 -0.00386 -0.00236 0.00000 -0.00236 1.89290 A2 1.92024 0.00021 -0.00645 0.00000 -0.00645 1.91379 A3 1.88763 0.00802 0.02543 0.00000 0.02543 1.91306 A4 1.93833 -0.00322 -0.02238 0.00000 -0.02238 1.91595 A5 1.92362 -0.00168 -0.00776 0.00000 -0.00776 1.91585 A6 1.89815 0.00085 0.01403 0.00000 0.01403 1.91218 A7 1.83258 -0.00999 0.02430 0.00000 0.02430 1.85688 A8 1.83151 -0.00738 0.02602 0.00000 0.02602 1.85753 A9 1.71922 0.06298 0.13267 0.00000 0.13267 1.85189 A10 1.93031 0.00388 -0.01369 0.00000 -0.01368 1.91664 A11 2.05209 -0.01810 -0.06718 0.00000 -0.06717 1.98492 A12 2.05349 -0.02054 -0.06796 0.00000 -0.06795 1.98554 A13 1.93726 -0.00777 -0.03173 0.00000 -0.03173 1.90554 A14 1.93671 -0.00712 -0.04156 0.00000 -0.04156 1.89515 A15 1.81237 0.01753 0.09301 0.00000 0.09301 1.90538 A16 1.87901 0.00621 0.03798 0.00000 0.03798 1.91698 A17 1.95307 -0.00443 -0.02915 0.00000 -0.02915 1.92393 A18 1.94628 -0.00484 -0.02974 0.00000 -0.02974 1.91653 A19 1.87412 0.00027 0.01716 0.00000 0.01716 1.89128 A20 1.90637 -0.00207 -0.01154 0.00000 -0.01154 1.89483 A21 1.90160 -0.00034 -0.00489 0.00000 -0.00489 1.89671 A22 1.92049 0.00148 0.01464 0.00000 0.01464 1.93513 A23 1.92616 -0.00016 -0.00487 0.00000 -0.00487 1.92129 A24 1.93392 0.00075 -0.01023 0.00000 -0.01023 1.92369 A25 1.83660 0.02207 0.05818 0.00000 0.05818 1.89479 A26 1.83057 0.01860 0.06051 0.00000 0.06051 1.89108 A27 1.91885 -0.00040 -0.02261 0.00000 -0.02261 1.89624 A28 2.00399 -0.01694 -0.06917 0.00000 -0.06916 1.93483 A29 1.92408 -0.00903 0.00006 0.00000 0.00006 1.92414 A30 1.94323 -0.01030 -0.02139 0.00000 -0.02139 1.92184 A31 1.94504 0.00105 -0.01701 0.00000 -0.01701 1.92804 D1 -1.01314 -0.00078 -0.00782 0.00000 -0.00782 -1.02097 D2 1.02269 -0.00395 -0.00035 0.00000 -0.00035 1.02234 D3 -3.13624 -0.00327 -0.00414 0.00000 -0.00414 -3.14038 D4 -3.13788 0.00552 0.02492 0.00000 0.02492 -3.11296 D5 -1.10205 0.00235 0.03239 0.00000 0.03240 -1.06966 D6 1.02221 0.00303 0.02861 0.00000 0.02861 1.05081 D7 1.07427 -0.00039 -0.00379 0.00000 -0.00379 1.07048 D8 3.11010 -0.00356 0.00368 0.00000 0.00368 3.11379 D9 -1.04882 -0.00289 -0.00011 0.00000 -0.00011 -1.04893 D10 1.03815 0.00461 0.01224 0.00000 0.01224 1.05040 D11 3.12682 0.00260 0.01333 0.00000 0.01333 3.14014 D12 -1.06328 0.00350 0.00934 0.00000 0.00934 -1.05393 D13 -3.13139 0.00034 -0.01076 0.00000 -0.01076 3.14104 D14 -1.04272 -0.00168 -0.00967 0.00000 -0.00967 -1.05239 D15 1.05037 -0.00078 -0.01366 0.00000 -0.01366 1.03671 D16 -1.02663 -0.00183 -0.01267 0.00000 -0.01267 -1.03930 D17 1.06203 -0.00385 -0.01159 0.00000 -0.01159 1.05044 D18 -3.12806 -0.00294 -0.01558 0.00000 -0.01558 3.13955 D19 -3.08963 -0.00631 -0.03907 0.00000 -0.03907 -3.12870 D20 -1.00748 -0.00554 -0.01810 0.00000 -0.01810 -1.02558 D21 1.10727 -0.00609 -0.04035 0.00000 -0.04035 1.06692 D22 1.09466 0.00046 -0.01803 0.00000 -0.01803 1.07664 D23 -3.10637 0.00124 0.00294 0.00000 0.00294 -3.10343 D24 -0.99162 0.00068 -0.01930 0.00000 -0.01930 -1.01092 D25 -1.02508 0.00404 -0.00335 0.00000 -0.00335 -1.02843 D26 1.05708 0.00482 0.01762 0.00000 0.01762 1.07470 D27 -3.11136 0.00426 -0.00462 0.00000 -0.00462 -3.11599 D28 1.00954 0.00290 0.01564 0.00000 0.01564 1.02518 D29 3.13013 0.00309 -0.00234 0.00000 -0.00234 3.12779 D30 -1.06217 0.00133 -0.00540 0.00000 -0.00540 -1.06757 D31 3.07900 0.00206 0.02352 0.00000 0.02352 3.10252 D32 -1.08360 0.00226 0.00555 0.00000 0.00555 -1.07805 D33 1.00729 0.00049 0.00249 0.00000 0.00249 1.00978 D34 -1.07548 -0.00245 -0.00007 0.00000 -0.00006 -1.07555 D35 1.04511 -0.00225 -0.01804 0.00000 -0.01804 1.02707 D36 3.13600 -0.00401 -0.02110 0.00000 -0.02110 3.11489 D37 -3.10007 -0.00086 -0.01837 0.00000 -0.01837 -3.11844 D38 1.22975 -0.02152 -0.10005 0.00000 -0.10006 1.12969 D39 -1.14745 0.02208 0.06518 0.00000 0.06519 -1.08226 Item Value Threshold Converged? Maximum Force 0.094070 0.000002 NO RMS Force 0.014872 0.000001 NO Maximum Displacement 0.379773 0.000006 NO RMS Displacement 0.096690 0.000004 NO Predicted change in Energy=-1.978965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641464 -1.377371 0.002052 2 6 0 -0.132014 -0.668421 1.247207 3 1 0 -0.503381 -1.243780 2.105045 4 1 0 0.963563 -0.722725 1.208991 5 6 0 -0.130468 -2.794102 0.017323 6 1 0 -0.500075 -3.298635 0.910583 7 1 0 -0.495632 -3.304660 -0.873570 8 1 0 0.959986 -2.781514 0.015236 9 6 0 -0.135831 -0.664388 -1.231868 10 1 0 -0.523273 -1.180865 -2.109778 11 1 0 -0.483488 0.365850 -1.203434 12 1 0 0.954333 -0.694492 -1.230438 13 6 0 -2.153940 -1.379019 0.001860 14 1 0 -2.501335 -0.348707 0.031038 15 1 0 -2.496391 -1.878454 -0.904212 16 1 0 -2.502120 -1.919719 0.882525 17 8 0 -0.629954 0.624366 1.184699 18 1 0 -0.324393 1.141631 1.943021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520711 0.000000 3 H 2.111751 1.097651 0.000000 4 H 2.112197 1.097587 1.796201 0.000000 5 C 1.506147 2.455837 2.627003 2.628227 0.000000 6 H 2.129947 2.677090 2.376800 2.977683 1.090447 7 H 2.121891 3.402891 3.622075 3.623907 1.089819 8 H 2.129891 2.678690 2.978820 2.379848 1.090528 9 C 1.512140 2.479081 3.406725 2.677660 2.469046 10 H 2.124244 3.418338 4.215340 3.665352 2.698406 11 H 2.125317 2.683075 3.679312 3.016414 3.405902 12 H 2.128831 2.705467 3.681317 2.439610 2.672464 13 C 1.512477 2.478715 2.676942 3.406863 2.469239 14 H 2.125585 2.682344 3.015706 3.678721 3.406048 15 H 2.124418 3.418050 3.664768 4.215759 2.699116 16 H 2.128712 2.704838 2.438526 3.681079 2.671677 17 O 2.325025 1.386777 2.086391 2.086754 3.646667 18 H 3.195820 1.948706 2.397597 2.381901 4.385876 6 7 8 9 10 6 H 0.000000 7 H 1.784168 0.000000 8 H 1.789088 1.783951 0.000000 9 C 3.414971 2.688656 2.690410 0.000000 10 H 3.688912 2.457536 3.045952 1.089765 0.000000 11 H 4.230578 3.685323 3.670787 1.087688 1.793145 12 H 3.671625 3.007113 2.430514 1.090580 1.786929 13 C 2.691835 2.687835 3.415217 2.470940 2.675324 14 H 3.671610 3.684945 4.230786 2.700036 3.031222 15 H 3.048880 2.457241 3.688827 2.674614 2.415205 16 H 2.431128 3.004651 3.671657 3.412600 3.662734 17 O 3.934711 4.437540 3.936442 2.782955 3.758167 18 H 4.562100 5.266119 4.555991 3.657482 4.675331 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.699577 3.412989 0.000000 14 H 2.471077 3.694933 1.087694 0.000000 15 H 3.029557 3.662742 1.089805 1.792999 0.000000 16 H 3.694581 4.232359 1.090484 1.786927 1.787222 17 O 2.406546 3.175254 2.781222 2.404137 3.756494 18 H 3.244584 3.882953 3.670016 3.258199 4.684573 16 17 18 16 H 0.000000 17 O 3.173119 0.000000 18 H 3.903717 0.967461 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): 4.5734431 2.7360217 2.7260987 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 286.0296678309 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000190 0.000046 0.000063 Rot= 1.000000 0.000006 0.000046 -0.000040 Ang= 0.01 deg. B after Tr= 0.022263 0.015818 0.017316 Rot= 0.999992 -0.002528 -0.001665 0.002565 Ang= -0.45 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218500 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -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 7 -0.000026498 -0.000100443 -0.000035597 2 6 0.000017340 0.000093474 0.000071495 3 1 -0.000010893 0.000002928 -0.000030368 4 1 -0.000039326 0.000008892 -0.000019540 5 6 0.000092880 -0.000007882 0.000000850 6 1 -0.000029439 -0.000014987 -0.000005267 7 1 -0.000020205 -0.000004504 0.000012829 8 1 -0.000024570 -0.000003609 0.000001387 9 6 0.000039430 0.000047138 0.000010462 10 1 -0.000009254 0.000013949 -0.000018155 11 1 0.000005875 -0.000003123 -0.000019150 12 1 -0.000039802 -0.000012181 0.000005111 13 6 0.000111101 0.000035487 -0.000050935 14 1 -0.000032196 -0.000013873 0.000028671 15 1 -0.000020255 -0.000010725 0.000028705 16 1 -0.000045058 0.000002794 -0.000003203 17 8 0.000019390 -0.000062769 0.000028040 18 1 0.000011481 0.000029434 -0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111101 RMS 0.000037200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069063 RMS 0.000019722 Search for a local minimum. Step number 15 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 4 5 6 7 8 10 9 11 12 14 13 15 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.27058 0.00000 0.00186 0.00245 0.00296 Eigenvalues --- 0.00551 0.04216 0.04651 0.05216 0.05668 Eigenvalues --- 0.05833 0.05848 0.05890 0.05930 0.05955 Eigenvalues --- 0.06438 0.06942 0.11485 0.12231 0.13640 Eigenvalues --- 0.14534 0.15715 0.15954 0.15990 0.16009 Eigenvalues --- 0.16027 0.16122 0.16229 0.16361 0.18435 Eigenvalues --- 0.25645 0.30486 0.31746 0.32164 0.33698 Eigenvalues --- 0.33972 0.34382 0.34572 0.34714 0.34769 Eigenvalues --- 0.34804 0.34831 0.34917 0.35171 0.35426 Eigenvalues --- 0.47107 0.53456 2.67393 RFO step: Lambda=-2.70578730D-01 EMin=-2.70578677D-01 I= 1 Eig= -2.71D-01 Dot1= -4.43D-05 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.43D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -2.31D-06. Quartic linear search produced a step of -0.01892. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07564400 RMS(Int)= 0.00432236 Iteration 2 RMS(Cart)= 0.00484115 RMS(Int)= 0.00156250 Iteration 3 RMS(Cart)= 0.00001289 RMS(Int)= 0.00156247 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87373 0.00007 0.00000 0.03999 0.03999 2.91372 R2 2.84620 0.00004 0.00000 0.03227 0.03227 2.87847 R3 2.85753 0.00004 0.00000 0.04479 0.04479 2.90232 R4 2.85817 -0.00001 0.00001 -0.05799 -0.05798 2.80018 R5 2.07426 -0.00002 0.00000 -0.00797 -0.00797 2.06629 R6 2.07414 -0.00004 0.00000 -0.02729 -0.02729 2.04685 R7 2.62063 -0.00004 0.00000 -0.04945 -0.04945 2.57118 R8 2.06065 0.00001 0.00000 -0.00079 -0.00080 2.05985 R9 2.05946 0.00000 0.00000 -0.01456 -0.01456 2.04490 R10 2.06080 -0.00002 0.00000 -0.00880 -0.00880 2.05200 R11 2.05936 0.00001 0.00000 0.00746 0.00746 2.06682 R12 2.05543 -0.00001 0.00000 -0.01695 -0.01695 2.03848 R13 2.06090 -0.00004 0.00000 -0.04214 -0.04214 2.01876 R14 2.05544 0.00000 0.00000 0.00732 0.00732 2.06277 R15 2.05943 -0.00001 0.00000 -0.01240 -0.01240 2.04704 R16 2.06072 0.00001 0.00000 -0.00236 -0.00237 2.05835 R17 1.82824 0.00002 0.00000 0.04885 0.04885 1.87709 A1 1.89290 0.00001 0.00000 0.02042 0.02061 1.91350 A2 1.91379 -0.00002 0.00000 -0.05636 -0.05629 1.85750 A3 1.91306 0.00000 0.00000 0.01388 0.01397 1.92703 A4 1.91595 0.00001 0.00000 0.01925 0.01944 1.93539 A5 1.91585 -0.00001 0.00000 -0.01485 -0.01520 1.90065 A6 1.91218 0.00000 0.00000 0.01747 0.01749 1.92968 A7 1.85688 -0.00002 0.00000 0.02513 0.02548 1.88236 A8 1.85753 -0.00003 0.00000 0.00464 0.00353 1.86106 A9 1.85189 0.00003 0.00001 -0.09989 -0.10042 1.75147 A10 1.91664 0.00002 0.00000 0.02548 0.02475 1.94138 A11 1.98492 0.00000 0.00000 0.03452 0.03447 2.01940 A12 1.98554 -0.00001 0.00000 0.00434 0.00245 1.98799 A13 1.90554 0.00000 0.00000 -0.03122 -0.03204 1.87349 A14 1.89515 -0.00001 0.00000 -0.05669 -0.05683 1.83833 A15 1.90538 0.00001 0.00000 0.09422 0.09480 2.00018 A16 1.91698 -0.00001 0.00000 0.01149 0.00955 1.92654 A17 1.92393 0.00001 0.00000 -0.00646 -0.00650 1.91743 A18 1.91653 0.00001 0.00000 -0.01167 -0.01039 1.90614 A19 1.89128 0.00002 0.00000 0.04110 0.04110 1.93239 A20 1.89483 0.00003 0.00000 0.01455 0.01430 1.90913 A21 1.89671 -0.00002 0.00000 -0.05179 -0.05147 1.84523 A22 1.93513 -0.00002 0.00000 -0.01854 -0.01906 1.91607 A23 1.92129 0.00000 0.00000 0.00221 0.00280 1.92409 A24 1.92369 0.00000 0.00000 0.01227 0.01232 1.93601 A25 1.89479 0.00004 0.00000 0.15053 0.14332 2.03811 A26 1.89108 0.00002 0.00000 0.08409 0.07845 1.96953 A27 1.89624 0.00005 0.00000 0.08357 0.07930 1.97554 A28 1.93483 -0.00002 0.00000 -0.09136 -0.09861 1.83622 A29 1.92414 -0.00005 0.00000 -0.12141 -0.12661 1.79753 A30 1.92184 -0.00004 0.00000 -0.09423 -0.09630 1.82553 A31 1.92804 0.00004 0.00000 -0.00624 -0.00624 1.92180 D1 -1.02097 0.00001 0.00000 -0.00614 -0.00637 -1.02734 D2 1.02234 0.00001 0.00000 0.03745 0.03698 1.05932 D3 -3.14038 0.00000 0.00000 -0.00729 -0.00696 3.13585 D4 -3.11296 0.00000 0.00000 -0.00860 -0.00864 -3.12160 D5 -1.06966 0.00000 0.00000 0.03499 0.03472 -1.03494 D6 1.05081 -0.00001 0.00000 -0.00975 -0.00922 1.04159 D7 1.07048 0.00001 0.00000 -0.00370 -0.00376 1.06672 D8 3.11379 0.00001 0.00000 0.03989 0.03959 -3.12981 D9 -1.04893 0.00000 0.00000 -0.00485 -0.00435 -1.05328 D10 1.05040 0.00002 0.00000 0.05179 0.05116 1.10156 D11 3.14014 -0.00001 0.00000 0.01381 0.01464 -3.12840 D12 -1.05393 0.00000 0.00000 0.02129 0.02085 -1.03308 D13 3.14104 0.00001 0.00000 0.00701 0.00655 -3.13560 D14 -1.05239 -0.00001 0.00000 -0.03098 -0.02998 -1.08237 D15 1.03671 0.00000 0.00000 -0.02350 -0.02376 1.01295 D16 -1.03930 0.00002 0.00000 0.03134 0.03078 -1.00853 D17 1.05044 -0.00001 0.00000 -0.00664 -0.00575 1.04469 D18 3.13955 0.00000 0.00000 0.00083 0.00047 3.14002 D19 -3.12870 0.00001 0.00000 0.00548 0.00515 -3.12356 D20 -1.02558 0.00001 0.00000 0.01567 0.01579 -1.00979 D21 1.06692 0.00001 0.00000 0.00882 0.00893 1.07585 D22 1.07664 0.00000 0.00000 0.00313 0.00296 1.07960 D23 -3.10343 0.00000 0.00000 0.01332 0.01361 -3.08982 D24 -1.01092 0.00000 0.00000 0.00646 0.00675 -1.00418 D25 -1.02843 0.00000 0.00000 -0.00157 -0.00198 -1.03040 D26 1.07470 0.00000 0.00000 0.00862 0.00867 1.08337 D27 -3.11599 0.00000 0.00000 0.00176 0.00181 -3.11418 D28 1.02518 -0.00002 0.00000 -0.03619 -0.03666 0.98852 D29 3.12779 0.00000 0.00000 -0.00942 -0.00821 3.11958 D30 -1.06757 -0.00001 0.00000 -0.02617 -0.02691 -1.09448 D31 3.10252 -0.00001 0.00000 -0.01176 -0.01223 3.09029 D32 -1.07805 0.00001 0.00000 0.01500 0.01622 -1.06183 D33 1.00978 0.00000 0.00000 -0.00174 -0.00248 1.00730 D34 -1.07555 0.00000 0.00000 0.01365 0.01318 -1.06237 D35 1.02707 0.00002 0.00000 0.04042 0.04163 1.06870 D36 3.11489 0.00001 0.00000 0.02368 0.02293 3.13783 D37 -3.11844 0.00002 0.00000 0.03510 0.03430 -3.08414 D38 1.12969 0.00002 0.00000 0.04924 0.04990 1.17959 D39 -1.08226 0.00000 0.00000 -0.02057 -0.02044 -1.10270 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.280649 0.000006 NO RMS Displacement 0.077609 0.000004 NO Predicted change in Energy=-1.898176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.634204 -1.389772 0.016585 2 6 0 -0.098597 -0.659278 1.264335 3 1 0 -0.445734 -1.204115 2.146517 4 1 0 0.982084 -0.675776 1.193183 5 6 0 -0.129136 -2.826798 0.008571 6 1 0 -0.541974 -3.321224 0.887925 7 1 0 -0.531492 -3.266390 -0.894665 8 1 0 0.952191 -2.925891 0.003231 9 6 0 -0.104762 -0.616427 -1.200145 10 1 0 -0.460818 -1.067993 -2.130478 11 1 0 -0.433413 0.409422 -1.143079 12 1 0 0.960081 -0.679698 -1.142446 13 6 0 -2.115941 -1.401827 0.021108 14 1 0 -2.615409 -0.432840 0.076979 15 1 0 -2.535238 -1.887743 -0.851530 16 1 0 -2.537891 -1.943897 0.866416 17 8 0 -0.644541 0.573182 1.079265 18 1 0 -0.341082 1.192060 1.794507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.541874 0.000000 3 H 2.146298 1.093433 0.000000 4 H 2.122866 1.083147 1.796288 0.000000 5 C 1.523221 2.505198 2.702619 2.695368 0.000000 6 H 2.120907 2.724743 2.464846 3.068278 1.090026 7 H 2.088689 3.412581 3.675475 3.655311 1.082112 8 H 2.208277 2.798584 3.084215 2.545564 1.085871 9 C 1.535840 2.464861 3.414936 2.629216 2.519390 10 H 2.177955 3.438461 4.279187 3.644520 2.789075 11 H 2.149940 2.655159 3.664028 2.939287 3.448479 12 H 2.095066 2.629413 3.615052 2.335736 2.668571 13 C 1.481793 2.483278 2.710359 3.390969 2.445014 14 H 2.201031 2.792029 3.096020 3.774504 3.452139 15 H 2.148378 3.453003 3.717749 4.245146 2.722301 16 H 2.157148 2.785451 2.561846 3.755680 2.705090 17 O 2.232171 1.360612 2.082627 2.053968 3.601652 18 H 3.148458 1.940962 2.424153 2.366680 4.402920 6 7 8 9 10 6 H 0.000000 7 H 1.783465 0.000000 8 H 1.780871 1.767335 0.000000 9 C 3.444868 2.701428 2.810496 0.000000 10 H 3.767546 2.522931 3.162451 1.093712 0.000000 11 H 4.249057 3.685502 3.789227 1.078720 1.777206 12 H 3.654618 2.996191 2.521512 1.068280 1.773678 13 C 2.629226 2.612607 3.425861 2.480555 2.734996 14 H 3.646852 3.649083 4.352988 2.822782 3.149373 15 H 3.008932 2.432596 3.737717 2.764957 2.571171 16 H 2.425113 2.979266 3.726938 3.457306 3.750042 17 O 3.900453 4.318738 3.993860 2.627212 3.609663 18 H 4.607818 5.210152 4.673195 3.506340 4.530749 11 12 13 14 15 11 H 0.000000 12 H 1.768617 0.000000 13 C 2.732555 3.367081 0.000000 14 H 2.638002 3.785771 1.091570 0.000000 15 H 3.127241 3.709617 1.083246 1.727802 0.000000 16 H 3.742327 4.227236 1.089232 1.706609 1.718865 17 O 2.238350 3.013390 2.680555 2.429193 3.654977 18 H 3.041457 3.717822 3.608784 3.280665 4.615303 16 17 18 16 H 0.000000 17 O 3.156860 0.000000 18 H 3.939740 0.993312 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): 4.5646366 2.8028228 2.7862516 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 287.1672080376 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= 4.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.010853 -0.013634 -0.021381 Rot= 0.999995 0.002427 0.000576 -0.001678 Ang= 0.34 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.381546623 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0093 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 7 0.018146048 -0.001871002 -0.001533529 2 6 -0.011103022 -0.014474465 -0.017655153 3 1 -0.001705231 -0.001710690 0.001698497 4 1 0.009606114 -0.002968211 0.000628083 5 6 -0.012557375 0.004408735 -0.000489278 6 1 0.000094387 -0.001525487 -0.000541107 7 1 -0.001003201 -0.006609080 -0.003062894 8 1 0.003623336 0.009196786 0.000475130 9 6 -0.012397255 -0.012425173 -0.000875012 10 1 -0.000899531 -0.003412171 0.004747204 11 1 -0.002177985 0.003830713 0.002379710 12 1 0.015882188 0.000896225 -0.002298811 13 6 -0.035436078 -0.001187217 0.004807612 14 1 0.016124913 0.006795407 -0.002015430 15 1 0.008470379 -0.004558236 -0.009457663 16 1 0.010249486 -0.005291535 0.006230543 17 8 0.003563367 0.043157761 0.033858685 18 1 -0.008480539 -0.012252358 -0.016896587 ------------------------------------------------------------------- Cartesian Forces: Max 0.043157761 RMS 0.011802882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038571277 RMS 0.008206649 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 16 15 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99812. Iteration 1 RMS(Cart)= 0.07717603 RMS(Int)= 0.00402225 Iteration 2 RMS(Cart)= 0.00427223 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91372 0.00407 -0.03992 0.00000 -0.03992 2.87380 R2 2.87847 -0.00841 -0.03220 0.00000 -0.03220 2.84627 R3 2.90232 -0.00859 -0.04470 0.00000 -0.04470 2.85761 R4 2.80018 0.00062 0.05788 0.00000 0.05788 2.85806 R5 2.06629 0.00276 0.00796 0.00000 0.00796 2.07424 R6 2.04685 0.00959 0.02724 0.00000 0.02724 2.07409 R7 2.57118 0.02766 0.04935 0.00000 0.04935 2.62054 R8 2.05985 0.00022 0.00079 0.00000 0.00079 2.06064 R9 2.04490 0.00561 0.01454 0.00000 0.01454 2.05943 R10 2.05200 0.00277 0.00879 0.00000 0.00879 2.06078 R11 2.06682 -0.00234 -0.00745 0.00000 -0.00745 2.05937 R12 2.03848 0.00443 0.01692 0.00000 0.01692 2.05540 R13 2.01876 0.01565 0.04206 0.00000 0.04206 2.06082 R14 2.06277 -0.00145 -0.00731 0.00000 -0.00731 2.05546 R15 2.04704 0.00638 0.01237 0.00000 0.01237 2.05941 R16 2.05835 0.00350 0.00236 0.00000 0.00236 2.06071 R17 1.87709 -0.02239 -0.04876 0.00000 -0.04876 1.82833 A1 1.91350 -0.00231 -0.02057 0.00000 -0.02057 1.89293 A2 1.85750 0.00674 0.05618 0.00000 0.05618 1.91369 A3 1.92703 -0.00190 -0.01394 0.00000 -0.01394 1.91309 A4 1.93539 -0.00396 -0.01940 0.00000 -0.01940 1.91599 A5 1.90065 0.00268 0.01517 0.00000 0.01517 1.91583 A6 1.92968 -0.00131 -0.01746 0.00000 -0.01746 1.91221 A7 1.88236 -0.01153 -0.02543 0.00000 -0.02543 1.85693 A8 1.86106 -0.00897 -0.00353 0.00000 -0.00352 1.85754 A9 1.75147 0.03857 0.10023 0.00000 0.10023 1.85170 A10 1.94138 0.00313 -0.02470 0.00000 -0.02470 1.91668 A11 2.01940 -0.01159 -0.03441 0.00000 -0.03441 1.98499 A12 1.98799 -0.00680 -0.00244 0.00000 -0.00244 1.98555 A13 1.87349 0.00402 0.03198 0.00000 0.03199 1.90548 A14 1.83833 0.00923 0.05672 0.00000 0.05672 1.89505 A15 2.00018 -0.01623 -0.09462 0.00000 -0.09463 1.90555 A16 1.92654 -0.00344 -0.00953 0.00000 -0.00953 1.91701 A17 1.91743 0.00416 0.00649 0.00000 0.00649 1.92391 A18 1.90614 0.00238 0.01037 0.00000 0.01037 1.91651 A19 1.93239 -0.00853 -0.04103 0.00000 -0.04103 1.89136 A20 1.90913 -0.00270 -0.01428 0.00000 -0.01428 1.89486 A21 1.84523 0.00710 0.05138 0.00000 0.05138 1.89661 A22 1.91607 0.00451 0.01902 0.00000 0.01902 1.93509 A23 1.92409 0.00027 -0.00279 0.00000 -0.00279 1.92130 A24 1.93601 -0.00081 -0.01230 0.00000 -0.01230 1.92372 A25 2.03811 -0.01788 -0.14305 0.00000 -0.14304 1.89507 A26 1.96953 -0.00894 -0.07830 0.00000 -0.07829 1.89124 A27 1.97554 -0.00978 -0.07916 0.00000 -0.07915 1.89639 A28 1.83622 0.01469 0.09842 0.00000 0.09844 1.93466 A29 1.79753 0.01647 0.12637 0.00000 0.12638 1.92391 A30 1.82553 0.01132 0.09612 0.00000 0.09613 1.92166 A31 1.92180 0.00460 0.00623 0.00000 0.00623 1.92802 D1 -1.02734 0.00224 0.00636 0.00000 0.00636 -1.02098 D2 1.05932 -0.00499 -0.03691 0.00000 -0.03691 1.02241 D3 3.13585 0.00118 0.00695 0.00000 0.00695 -3.14039 D4 -3.12160 0.00431 0.00862 0.00000 0.00862 -3.11298 D5 -1.03494 -0.00293 -0.03465 0.00000 -0.03465 -1.06959 D6 1.04159 0.00325 0.00921 0.00000 0.00921 1.05079 D7 1.06672 0.00290 0.00376 0.00000 0.00376 1.07047 D8 -3.12981 -0.00434 -0.03952 0.00000 -0.03952 3.11386 D9 -1.05328 0.00184 0.00434 0.00000 0.00434 -1.04894 D10 1.10156 -0.00385 -0.05107 0.00000 -0.05106 1.05049 D11 -3.12840 -0.00133 -0.01461 0.00000 -0.01461 3.14017 D12 -1.03308 -0.00146 -0.02081 0.00000 -0.02081 -1.05389 D13 -3.13560 0.00063 -0.00653 0.00000 -0.00653 3.14106 D14 -1.08237 0.00315 0.02992 0.00000 0.02992 -1.05245 D15 1.01295 0.00302 0.02372 0.00000 0.02372 1.03667 D16 -1.00853 -0.00177 -0.03072 0.00000 -0.03072 -1.03924 D17 1.04469 0.00075 0.00574 0.00000 0.00574 1.05043 D18 3.14002 0.00062 -0.00047 0.00000 -0.00047 3.13955 D19 -3.12356 -0.00028 -0.00514 0.00000 -0.00514 -3.12869 D20 -1.00979 -0.00188 -0.01576 0.00000 -0.01576 -1.02555 D21 1.07585 -0.00024 -0.00891 0.00000 -0.00891 1.06694 D22 1.07960 0.00063 -0.00296 0.00000 -0.00296 1.07664 D23 -3.08982 -0.00097 -0.01359 0.00000 -0.01359 -3.10340 D24 -1.00418 0.00067 -0.00674 0.00000 -0.00674 -1.01091 D25 -1.03040 0.00077 0.00197 0.00000 0.00197 -1.02843 D26 1.08337 -0.00083 -0.00865 0.00000 -0.00865 1.07471 D27 -3.11418 0.00081 -0.00180 0.00000 -0.00180 -3.11598 D28 0.98852 0.00382 0.03659 0.00000 0.03659 1.02511 D29 3.11958 0.00193 0.00819 0.00000 0.00819 3.12777 D30 -1.09448 0.00328 0.02686 0.00000 0.02686 -1.06762 D31 3.09029 0.00151 0.01221 0.00000 0.01221 3.10250 D32 -1.06183 -0.00039 -0.01619 0.00000 -0.01619 -1.07802 D33 1.00730 0.00096 0.00247 0.00000 0.00248 1.00977 D34 -1.06237 -0.00250 -0.01315 0.00000 -0.01315 -1.07552 D35 1.06870 -0.00440 -0.04155 0.00000 -0.04155 1.02714 D36 3.13783 -0.00305 -0.02289 0.00000 -0.02289 3.11494 D37 -3.08414 -0.00137 -0.03424 0.00000 -0.03424 -3.11838 D38 1.17959 -0.00659 -0.04981 0.00000 -0.04981 1.12978 D39 -1.10270 0.00725 0.02040 0.00000 0.02040 -1.08230 Item Value Threshold Converged? Maximum Force 0.038571 0.000002 NO RMS Force 0.008207 0.000001 NO Maximum Displacement 0.280130 0.000006 NO RMS Displacement 0.077462 0.000004 NO Predicted change in Energy=-2.218473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641449 -1.377397 0.002080 2 6 0 -0.131950 -0.668407 1.247241 3 1 0 -0.503276 -1.243708 2.105125 4 1 0 0.963601 -0.722640 1.208966 5 6 0 -0.130466 -2.794167 0.017310 6 1 0 -0.500158 -3.298683 0.910543 7 1 0 -0.495703 -3.304594 -0.873611 8 1 0 0.959981 -2.781791 0.015222 9 6 0 -0.135767 -0.664302 -1.231810 10 1 0 -0.523152 -1.180660 -2.109825 11 1 0 -0.483386 0.365930 -1.203325 12 1 0 0.954352 -0.694468 -1.230267 13 6 0 -2.153868 -1.379061 0.001894 14 1 0 -2.501566 -0.348844 0.031122 15 1 0 -2.496475 -1.878468 -0.904119 16 1 0 -2.502199 -1.919762 0.882495 17 8 0 -0.629979 0.624282 1.184494 18 1 0 -0.324417 1.141738 1.942746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520751 0.000000 3 H 2.111815 1.097643 0.000000 4 H 2.112219 1.097560 1.796202 0.000000 5 C 1.506179 2.455930 2.627144 2.628356 0.000000 6 H 2.129932 2.677181 2.376964 2.977859 1.090446 7 H 2.121831 3.402912 3.622178 3.623974 1.089804 8 H 2.130041 2.678913 2.979013 2.380156 1.090520 9 C 1.512185 2.479057 3.406745 2.677574 2.469140 10 H 2.124345 3.418382 4.215469 3.665323 2.698575 11 H 2.125364 2.683027 3.679290 3.016274 3.405982 12 H 2.128768 2.705324 3.681194 2.439414 2.672455 13 C 1.512419 2.478723 2.677004 3.406835 2.469194 14 H 2.125746 2.682563 3.015863 3.678916 3.406157 15 H 2.124474 3.418125 3.664875 4.215827 2.699173 16 H 2.128775 2.704997 2.438763 3.681230 2.671750 17 O 2.324856 1.386728 2.086385 2.086695 3.646591 18 H 3.195737 1.948691 2.397647 2.381875 4.385917 6 7 8 9 10 6 H 0.000000 7 H 1.784169 0.000000 8 H 1.789073 1.783918 0.000000 9 C 3.415029 2.688681 2.690635 0.000000 10 H 3.689061 2.457656 3.046166 1.089772 0.000000 11 H 4.230615 3.685323 3.671010 1.087671 1.793116 12 H 3.671594 3.007096 2.430678 1.090538 1.786904 13 C 2.691719 2.687694 3.415243 2.470958 2.675435 14 H 3.671589 3.684899 4.231051 2.700280 3.031451 15 H 3.048818 2.457204 3.688939 2.674794 2.415506 16 H 2.431128 3.004612 3.671778 3.412692 3.662906 17 O 3.934661 4.437330 3.936560 2.782664 3.757894 18 H 4.562200 5.266030 4.556216 3.657209 4.675079 11 12 13 14 15 11 H 0.000000 12 H 1.786690 0.000000 13 C 2.699639 3.412905 0.000000 14 H 2.471399 3.695122 1.087701 0.000000 15 H 3.029748 3.662846 1.089793 1.792889 0.000000 16 H 3.694677 4.232359 1.090482 1.786790 1.787100 17 O 2.406224 3.174946 2.781036 2.404180 3.756311 18 H 3.244212 3.882643 3.669907 3.258239 4.684455 16 17 18 16 H 0.000000 17 O 3.173101 0.000000 18 H 3.903799 0.967510 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): 4.5734050 2.7361151 2.7262382 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 286.0313130367 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000027 -0.000029 -0.000045 Rot= 1.000000 0.000006 0.000002 -0.000002 Ang= 0.00 deg. B after Tr= -0.010756 0.013538 0.021415 Rot= 0.999995 -0.002421 -0.000574 0.001676 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218541 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -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 7 0.000004147 -0.000100514 -0.000038207 2 6 -0.000005890 0.000070260 0.000033550 3 1 -0.000014080 -0.000000642 -0.000027459 4 1 -0.000022314 0.000002622 -0.000018334 5 6 0.000068686 0.000001142 -0.000000424 6 1 -0.000029149 -0.000017865 -0.000006283 7 1 -0.000021403 -0.000017011 0.000007889 8 1 -0.000019858 0.000015463 0.000002006 9 6 0.000017163 0.000022592 0.000013800 10 1 -0.000010870 0.000008083 -0.000008370 11 1 0.000001587 0.000004573 -0.000013790 12 1 -0.000012044 -0.000009766 -0.000000652 13 6 0.000043990 0.000035622 -0.000041637 14 1 0.000001818 -0.000006161 0.000024600 15 1 -0.000002372 -0.000018778 0.000012332 16 1 -0.000024537 -0.000006049 0.000007041 17 8 0.000031222 0.000008236 0.000097333 18 1 -0.000006095 0.000008195 -0.000043396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100514 RMS 0.000029763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096634 RMS 0.000018654 Search for a local minimum. Step number 17 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 4 5 6 7 8 10 9 11 12 14 13 16 15 17 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00121 0.00000 0.00174 0.00277 0.00388 Eigenvalues --- 0.03036 0.04624 0.05034 0.05562 0.05674 Eigenvalues --- 0.05834 0.05886 0.05909 0.05952 0.06393 Eigenvalues --- 0.06724 0.09473 0.11273 0.13545 0.14355 Eigenvalues --- 0.14508 0.15555 0.15937 0.15996 0.16013 Eigenvalues --- 0.16050 0.16089 0.16260 0.16457 0.18326 Eigenvalues --- 0.23241 0.29597 0.31733 0.32709 0.33842 Eigenvalues --- 0.34032 0.34346 0.34709 0.34764 0.34797 Eigenvalues --- 0.34825 0.34874 0.34982 0.35176 0.35364 Eigenvalues --- 0.47434 0.53553 4.41344 RFO step: Lambda=-1.20795704D-03 EMin=-1.20768584D-03 I= 1 Eig= -1.21D-03 Dot1= -6.77D-06 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.77D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= 1.65D-06. Quartic linear search produced a step of -0.00690. Iteration 1 RMS(Cart)= 0.04542648 RMS(Int)= 0.00148553 Iteration 2 RMS(Cart)= 0.00159086 RMS(Int)= 0.00005625 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00005622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87380 0.00007 0.00000 -0.00021 -0.00021 2.87359 R2 2.84627 0.00002 0.00000 0.00397 0.00397 2.85023 R3 2.85761 0.00002 0.00000 0.00335 0.00335 2.86097 R4 2.85806 -0.00002 0.00000 -0.00672 -0.00672 2.85134 R5 2.07424 -0.00002 0.00000 0.00188 0.00188 2.07612 R6 2.07409 -0.00002 0.00000 -0.00053 -0.00053 2.07356 R7 2.62054 0.00000 0.00000 -0.00628 -0.00628 2.61426 R8 2.06064 0.00001 0.00000 0.00062 0.00062 2.06127 R9 2.05943 0.00001 0.00000 -0.00062 -0.00062 2.05881 R10 2.06078 -0.00002 0.00000 -0.00176 -0.00176 2.05903 R11 2.05937 0.00001 0.00000 0.00086 0.00086 2.06024 R12 2.05540 0.00000 0.00000 -0.00197 -0.00197 2.05343 R13 2.06082 -0.00001 0.00000 -0.00327 -0.00327 2.05755 R14 2.05546 -0.00001 0.00000 -0.00032 -0.00032 2.05513 R15 2.05941 0.00000 0.00000 -0.00340 -0.00340 2.05601 R16 2.06071 0.00002 0.00000 -0.00129 -0.00129 2.05942 R17 1.82833 -0.00003 0.00000 0.00339 0.00339 1.83172 A1 1.89293 0.00001 0.00000 -0.00754 -0.00753 1.88541 A2 1.91369 -0.00001 0.00000 0.01985 0.01982 1.93351 A3 1.91309 0.00000 0.00000 -0.01545 -0.01538 1.89770 A4 1.91599 0.00001 0.00000 -0.00104 -0.00102 1.91497 A5 1.91583 0.00000 0.00000 0.01340 0.01335 1.92917 A6 1.91221 0.00000 0.00000 -0.00914 -0.00908 1.90313 A7 1.85693 -0.00004 0.00000 -0.01396 -0.01401 1.84292 A8 1.85754 -0.00004 0.00000 0.01057 0.01066 1.86820 A9 1.85170 0.00010 0.00000 -0.01933 -0.01937 1.83233 A10 1.91668 0.00002 0.00000 -0.00108 -0.00110 1.91558 A11 1.98499 -0.00002 0.00000 0.00591 0.00561 1.99060 A12 1.98555 -0.00002 0.00000 0.01539 0.01541 2.00096 A13 1.90548 0.00000 0.00000 0.00141 0.00140 1.90688 A14 1.89505 0.00001 0.00000 0.00641 0.00642 1.90147 A15 1.90555 -0.00002 0.00000 -0.01372 -0.01372 1.89184 A16 1.91701 -0.00002 0.00000 -0.00815 -0.00815 1.90886 A17 1.92391 0.00002 0.00000 0.00289 0.00287 1.92679 A18 1.91651 0.00001 0.00000 0.01111 0.01114 1.92765 A19 1.89136 0.00000 0.00000 -0.01180 -0.01183 1.87953 A20 1.89486 0.00002 0.00000 -0.00116 -0.00123 1.89362 A21 1.89661 -0.00001 0.00000 0.00767 0.00765 1.90426 A22 1.93509 -0.00001 0.00000 -0.00970 -0.00979 1.92530 A23 1.92130 0.00000 0.00000 0.00162 0.00164 1.92294 A24 1.92372 0.00000 0.00000 0.01324 0.01319 1.93691 A25 1.89507 0.00000 0.00000 -0.01453 -0.01455 1.88051 A26 1.89124 0.00000 0.00000 -0.00016 -0.00016 1.89108 A27 1.89639 0.00002 0.00000 0.00249 0.00246 1.89885 A28 1.93466 0.00001 0.00000 0.01881 0.01883 1.95349 A29 1.92391 -0.00002 0.00000 -0.00932 -0.00939 1.91452 A30 1.92166 -0.00002 0.00000 0.00233 0.00233 1.92399 A31 1.92802 0.00004 0.00000 0.00538 0.00538 1.93341 D1 -1.02098 0.00001 0.00000 -0.05560 -0.05555 -1.07653 D2 1.02241 0.00000 0.00000 -0.05848 -0.05852 0.96389 D3 -3.14039 0.00000 0.00000 -0.04517 -0.04531 3.09749 D4 -3.11298 0.00000 0.00000 -0.06150 -0.06144 3.10877 D5 -1.06959 -0.00001 0.00000 -0.06438 -0.06441 -1.13400 D6 1.05079 -0.00001 0.00000 -0.05107 -0.05119 0.99960 D7 1.07047 0.00001 0.00000 -0.05298 -0.05281 1.01766 D8 3.11386 0.00000 0.00000 -0.05586 -0.05578 3.05808 D9 -1.04894 0.00000 0.00000 -0.04255 -0.04257 -1.09151 D10 1.05049 0.00001 0.00000 -0.02316 -0.02315 1.02734 D11 3.14017 -0.00001 0.00000 -0.02840 -0.02839 3.11178 D12 -1.05389 0.00000 0.00000 -0.01919 -0.01920 -1.07309 D13 3.14106 0.00001 0.00000 -0.00421 -0.00423 3.13683 D14 -1.05245 -0.00001 0.00000 -0.00944 -0.00947 -1.06192 D15 1.03667 0.00000 0.00000 -0.00024 -0.00028 1.03639 D16 -1.03924 0.00001 0.00000 -0.00773 -0.00770 -1.04694 D17 1.05043 -0.00001 0.00000 -0.01296 -0.01293 1.03750 D18 3.13955 0.00000 0.00000 -0.00376 -0.00374 3.13581 D19 -3.12869 0.00001 0.00000 0.08058 0.08058 -3.04811 D20 -1.02555 0.00001 0.00000 0.06130 0.06135 -0.96420 D21 1.06694 0.00001 0.00000 0.08105 0.08111 1.14805 D22 1.07664 0.00000 0.00000 0.07834 0.07827 1.15491 D23 -3.10340 0.00000 0.00000 0.05906 0.05904 -3.04436 D24 -1.01091 0.00000 0.00000 0.07881 0.07880 -0.93212 D25 -1.02843 0.00000 0.00000 0.06821 0.06817 -0.96026 D26 1.07471 0.00000 0.00000 0.04894 0.04894 1.12365 D27 -3.11598 0.00000 0.00000 0.06868 0.06869 -3.04729 D28 1.02511 -0.00001 0.00000 -0.01078 -0.01068 1.01442 D29 3.12777 0.00000 0.00000 0.00334 0.00340 3.13117 D30 -1.06762 -0.00001 0.00000 0.00747 0.00752 -1.06009 D31 3.10250 -0.00001 0.00000 -0.02128 -0.02127 3.08122 D32 -1.07802 0.00001 0.00000 -0.00716 -0.00719 -1.08521 D33 1.00977 0.00000 0.00000 -0.00303 -0.00306 1.00671 D34 -1.07552 0.00000 0.00000 -0.01992 -0.01995 -1.09547 D35 1.02714 0.00001 0.00000 -0.00581 -0.00587 1.02128 D36 3.11494 0.00000 0.00000 -0.00167 -0.00174 3.11320 D37 -3.11838 0.00001 0.00000 0.13228 0.13229 -2.98609 D38 1.12978 0.00001 0.00000 0.15840 0.15848 1.28826 D39 -1.08230 0.00001 0.00000 0.14123 0.14114 -0.94116 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.165879 0.000006 NO RMS Displacement 0.045572 0.000004 NO Predicted change in Energy=-9.169286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.640229 -1.378696 0.004378 2 6 0 -0.158622 -0.682385 1.267530 3 1 0 -0.591056 -1.251706 2.101725 4 1 0 0.934983 -0.770193 1.286065 5 6 0 -0.106200 -2.789218 0.016446 6 1 0 -0.463565 -3.301527 0.910662 7 1 0 -0.467889 -3.311973 -0.868354 8 1 0 0.982478 -2.744720 0.013803 9 6 0 -0.144747 -0.655427 -1.229903 10 1 0 -0.594963 -1.136186 -2.098682 11 1 0 -0.457385 0.383500 -1.169455 12 1 0 0.940193 -0.733854 -1.277473 13 6 0 -2.149074 -1.384078 -0.000658 14 1 0 -2.484411 -0.350941 0.053183 15 1 0 -2.486831 -1.873907 -0.911548 16 1 0 -2.501185 -1.930546 0.874014 17 8 0 -0.631667 0.613511 1.164140 18 1 0 -0.255708 1.173342 1.860409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520641 0.000000 3 H 2.101763 1.098638 0.000000 4 H 2.119974 1.097281 1.796093 0.000000 5 C 1.508279 2.450858 2.635796 2.602394 0.000000 6 H 2.133035 2.660874 2.374164 2.916250 1.090776 7 H 2.128126 3.401820 3.616799 3.615275 1.089478 8 H 2.121152 2.669675 3.010733 2.349396 1.089589 9 C 1.513958 2.497617 3.413867 2.740270 2.471424 10 H 2.117479 3.424575 4.201997 3.732451 2.728584 11 H 2.125241 2.676615 3.659561 3.049471 3.405266 12 H 2.134641 2.772559 3.745914 2.563800 2.644557 13 C 1.508863 2.462229 2.620107 3.397634 2.479526 14 H 2.111793 2.644577 2.931330 3.658965 3.406234 15 H 2.119928 3.404213 3.613988 4.213846 2.714107 16 H 2.126961 2.683349 2.369956 3.650131 2.684902 17 O 2.305214 1.383405 2.088001 2.093776 3.629309 18 H 3.178932 1.950553 2.459990 2.350521 4.373150 6 7 8 9 10 6 H 0.000000 7 H 1.779052 0.000000 8 H 1.790371 1.789843 0.000000 9 C 3.418407 2.700440 2.680035 0.000000 10 H 3.709733 2.502779 3.088412 1.090229 0.000000 11 H 4.231589 3.707734 3.641300 1.086630 1.786570 12 H 3.653958 2.965934 2.390139 1.088810 1.786885 13 C 2.710730 2.701122 3.414406 2.461565 2.622673 14 H 3.677642 3.699094 4.213198 2.685712 2.969368 15 H 3.074436 2.479119 3.694685 2.659211 2.352166 16 H 2.456182 3.013052 3.679504 3.406640 3.619615 17 O 3.926835 4.423492 3.899545 2.752951 3.702539 18 H 4.579267 5.254448 4.504916 3.592595 4.596021 11 12 13 14 15 11 H 0.000000 12 H 1.792588 0.000000 13 C 2.711499 3.405380 0.000000 14 H 2.478524 3.693938 1.087530 0.000000 15 H 3.046482 3.630167 1.087995 1.802813 0.000000 16 H 3.702390 4.231318 1.089799 1.780224 1.786518 17 O 2.351371 3.201189 2.765798 2.365809 3.733278 18 H 3.137611 3.861849 3.686299 3.249096 4.684803 16 17 18 16 H 0.000000 17 O 3.170410 0.000000 18 H 3.955915 0.969302 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): 4.5671664 2.7667175 2.7409842 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 286.5417513315 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= 4.61D-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= -0.007000 -0.000230 0.000953 Rot= 0.999998 -0.000093 0.000785 -0.001566 Ang= -0.20 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392683378 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0095 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 7 0.002311398 -0.003923957 -0.000469667 2 6 -0.001094805 -0.001510672 -0.002904351 3 1 0.000806753 0.001157522 0.000511441 4 1 -0.000007028 0.001426434 -0.000528367 5 6 -0.001954496 0.001026305 0.000277732 6 1 0.000164623 0.000422930 0.000287886 7 1 0.000480041 0.000437089 -0.000773374 8 1 0.000394118 -0.001450981 -0.000457985 9 6 -0.002080881 -0.001437422 0.000158368 10 1 0.001192784 -0.000219656 -0.000225825 11 1 0.000663121 0.000590892 0.000284783 12 1 0.000998681 0.000579855 0.000624365 13 6 0.000098763 0.000026745 0.001553418 14 1 -0.001634753 -0.000267390 -0.001673858 15 1 -0.001264113 0.000387416 -0.000824835 16 1 -0.000061608 -0.000965747 0.000192433 17 8 0.001723055 0.004669769 0.005282028 18 1 -0.000735654 -0.000949131 -0.001314192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005282028 RMS 0.001514893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008026066 RMS 0.001420518 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99365. Iteration 1 RMS(Cart)= 0.04541137 RMS(Int)= 0.00145860 Iteration 2 RMS(Cart)= 0.00157234 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87359 0.00328 0.00021 0.00000 0.00021 2.87380 R2 2.85023 -0.00074 -0.00394 0.00000 -0.00394 2.84629 R3 2.86097 -0.00067 -0.00333 0.00000 -0.00333 2.85764 R4 2.85134 0.00287 0.00668 0.00000 0.00668 2.85802 R5 2.07612 -0.00053 -0.00187 0.00000 -0.00187 2.07426 R6 2.07356 -0.00013 0.00052 0.00000 0.00052 2.07409 R7 2.61426 0.00285 0.00624 0.00000 0.00624 2.62050 R8 2.06127 -0.00002 -0.00062 0.00000 -0.00062 2.06065 R9 2.05881 0.00026 0.00061 0.00000 0.00061 2.05943 R10 2.05903 0.00034 0.00175 0.00000 0.00175 2.06077 R11 2.06024 -0.00022 -0.00086 0.00000 -0.00086 2.05938 R12 2.05343 0.00039 0.00195 0.00000 0.00195 2.05539 R13 2.05755 0.00093 0.00324 0.00000 0.00324 2.06080 R14 2.05513 0.00017 0.00032 0.00000 0.00032 2.05545 R15 2.05601 0.00091 0.00338 0.00000 0.00338 2.05939 R16 2.05942 0.00066 0.00128 0.00000 0.00128 2.06070 R17 1.83172 -0.00178 -0.00337 0.00000 -0.00337 1.82835 A1 1.88541 0.00094 0.00748 0.00000 0.00748 1.89289 A2 1.93351 -0.00177 -0.01969 0.00000 -0.01969 1.91381 A3 1.89770 0.00123 0.01529 0.00000 0.01528 1.91299 A4 1.91497 0.00027 0.00101 0.00000 0.00101 1.91598 A5 1.92917 -0.00182 -0.01326 0.00000 -0.01326 1.91591 A6 1.90313 0.00111 0.00902 0.00000 0.00902 1.91216 A7 1.84292 -0.00037 0.01392 0.00000 0.01392 1.85684 A8 1.86820 -0.00216 -0.01059 0.00000 -0.01060 1.85761 A9 1.83233 0.00803 0.01925 0.00000 0.01925 1.85158 A10 1.91558 0.00069 0.00109 0.00000 0.00109 1.91668 A11 1.99060 -0.00279 -0.00558 0.00000 -0.00557 1.98503 A12 2.00096 -0.00283 -0.01531 0.00000 -0.01531 1.98565 A13 1.90688 -0.00064 -0.00139 0.00000 -0.00139 1.90549 A14 1.90147 -0.00082 -0.00638 0.00000 -0.00638 1.89509 A15 1.89184 0.00225 0.01363 0.00000 0.01363 1.90547 A16 1.90886 0.00074 0.00810 0.00000 0.00810 1.91695 A17 1.92679 -0.00057 -0.00286 0.00000 -0.00286 1.92393 A18 1.92765 -0.00097 -0.01107 0.00000 -0.01107 1.91658 A19 1.87953 0.00113 0.01176 0.00000 0.01176 1.89129 A20 1.89362 0.00018 0.00123 0.00000 0.00123 1.89485 A21 1.90426 -0.00078 -0.00761 0.00000 -0.00761 1.89666 A22 1.92530 0.00018 0.00973 0.00000 0.00973 1.93503 A23 1.92294 -0.00023 -0.00163 0.00000 -0.00163 1.92131 A24 1.93691 -0.00044 -0.01311 0.00000 -0.01311 1.92380 A25 1.88051 0.00238 0.01446 0.00000 0.01446 1.89498 A26 1.89108 0.00092 0.00015 0.00000 0.00015 1.89124 A27 1.89885 -0.00058 -0.00244 0.00000 -0.00244 1.89641 A28 1.95349 -0.00206 -0.01871 0.00000 -0.01871 1.93478 A29 1.91452 -0.00010 0.00933 0.00000 0.00933 1.92385 A30 1.92399 -0.00045 -0.00231 0.00000 -0.00231 1.92168 A31 1.93341 0.00018 -0.00535 0.00000 -0.00535 1.92806 D1 -1.07653 0.00091 0.05520 0.00000 0.05520 -1.02133 D2 0.96389 0.00051 0.05815 0.00000 0.05815 1.02204 D3 3.09749 0.00038 0.04502 0.00000 0.04502 -3.14068 D4 3.10877 0.00104 0.06105 0.00000 0.06105 -3.11337 D5 -1.13400 0.00064 0.06400 0.00000 0.06400 -1.07000 D6 0.99960 0.00052 0.05087 0.00000 0.05087 1.05047 D7 1.01766 -0.00002 0.05248 0.00000 0.05248 1.07014 D8 3.05808 -0.00042 0.05543 0.00000 0.05543 3.11351 D9 -1.09151 -0.00055 0.04230 0.00000 0.04230 -1.04921 D10 1.02734 0.00090 0.02300 0.00000 0.02300 1.05035 D11 3.11178 0.00093 0.02820 0.00000 0.02820 3.13999 D12 -1.07309 0.00062 0.01908 0.00000 0.01908 -1.05402 D13 3.13683 -0.00051 0.00421 0.00000 0.00421 3.14103 D14 -1.06192 -0.00048 0.00941 0.00000 0.00941 -1.05251 D15 1.03639 -0.00080 0.00028 0.00000 0.00028 1.03667 D16 -1.04694 -0.00011 0.00765 0.00000 0.00765 -1.03929 D17 1.03750 -0.00008 0.01285 0.00000 0.01285 1.05035 D18 3.13581 -0.00040 0.00372 0.00000 0.00372 3.13953 D19 -3.04811 -0.00089 -0.08007 0.00000 -0.08007 -3.12818 D20 -0.96420 0.00007 -0.06096 0.00000 -0.06096 -1.02516 D21 1.14805 -0.00083 -0.08059 0.00000 -0.08059 1.06746 D22 1.15491 -0.00112 -0.07777 0.00000 -0.07777 1.07714 D23 -3.04436 -0.00017 -0.05867 0.00000 -0.05867 -3.10303 D24 -0.93212 -0.00106 -0.07829 0.00000 -0.07829 -1.01041 D25 -0.96026 0.00025 -0.06774 0.00000 -0.06774 -1.02799 D26 1.12365 0.00120 -0.04863 0.00000 -0.04863 1.07502 D27 -3.04729 0.00031 -0.06826 0.00000 -0.06826 -3.11555 D28 1.01442 0.00001 0.01062 0.00000 0.01062 1.02504 D29 3.13117 -0.00055 -0.00338 0.00000 -0.00338 3.12780 D30 -1.06009 -0.00089 -0.00748 0.00000 -0.00748 -1.06757 D31 3.08122 0.00084 0.02114 0.00000 0.02114 3.10236 D32 -1.08521 0.00028 0.00714 0.00000 0.00714 -1.07807 D33 1.00671 -0.00007 0.00305 0.00000 0.00305 1.00975 D34 -1.09547 0.00075 0.01983 0.00000 0.01983 -1.07565 D35 1.02128 0.00019 0.00583 0.00000 0.00583 1.02711 D36 3.11320 -0.00015 0.00173 0.00000 0.00173 3.11493 D37 -2.98609 0.00068 -0.13144 0.00000 -0.13144 -3.11754 D38 1.28826 -0.00243 -0.15747 0.00000 -0.15747 1.13079 D39 -0.94116 0.00176 -0.14024 0.00000 -0.14024 -1.08140 Item Value Threshold Converged? Maximum Force 0.008026 0.000002 NO RMS Force 0.001421 0.000001 NO Maximum Displacement 0.164820 0.000006 NO RMS Displacement 0.045284 0.000004 NO Predicted change in Energy=-4.576467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.641441 -1.377407 0.002093 2 6 0 -0.132118 -0.668496 1.247370 3 1 0 -0.503837 -1.243763 2.105115 4 1 0 0.963433 -0.722942 1.209457 5 6 0 -0.130312 -2.794139 0.017301 6 1 0 -0.499925 -3.298706 0.910541 7 1 0 -0.495530 -3.304644 -0.873581 8 1 0 0.960127 -2.781559 0.015209 9 6 0 -0.135825 -0.664247 -1.231800 10 1 0 -0.523615 -1.180386 -2.109768 11 1 0 -0.483224 0.366046 -1.203108 12 1 0 0.954276 -0.694726 -1.230565 13 6 0 -2.153837 -1.379093 0.001878 14 1 0 -2.501456 -0.348856 0.031261 15 1 0 -2.496415 -1.878440 -0.904167 16 1 0 -2.502193 -1.919831 0.882441 17 8 0 -0.629998 0.624215 1.184360 18 1 0 -0.323987 1.141968 1.942243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520750 0.000000 3 H 2.111752 1.097649 0.000000 4 H 2.112268 1.097559 1.796202 0.000000 5 C 1.506192 2.455897 2.627194 2.628188 0.000000 6 H 2.129952 2.677077 2.376933 2.977471 1.090448 7 H 2.121871 3.402907 3.622143 3.623921 1.089802 8 H 2.129985 2.678854 2.979213 2.379947 1.090514 9 C 1.512196 2.479176 3.406798 2.677975 2.469155 10 H 2.124302 3.418432 4.215406 3.665764 2.698761 11 H 2.125364 2.682982 3.679164 3.016485 3.405983 12 H 2.128805 2.705754 3.681616 2.440203 2.672272 13 C 1.512397 2.478618 2.676644 3.406781 2.469260 14 H 2.125658 2.682322 3.015329 3.678796 3.406160 15 H 2.124445 3.418036 3.664554 4.215819 2.699268 16 H 2.128763 2.704860 2.438325 3.681039 2.671834 17 O 2.324732 1.386707 2.086397 2.086740 3.646486 18 H 3.195655 1.948702 2.398039 2.381662 4.385869 6 7 8 9 10 6 H 0.000000 7 H 1.784136 0.000000 8 H 1.789081 1.783956 0.000000 9 C 3.415050 2.688755 2.690567 0.000000 10 H 3.689188 2.457930 3.046436 1.089775 0.000000 11 H 4.230626 3.685472 3.670828 1.087664 1.793075 12 H 3.671478 3.006833 2.430404 1.090527 1.786903 13 C 2.691840 2.687779 3.415239 2.470898 2.675100 14 H 3.671630 3.684991 4.230940 2.700186 3.031057 15 H 3.048981 2.457343 3.688977 2.674695 2.415097 16 H 2.431288 3.004666 3.671829 3.412654 3.662631 17 O 3.934616 4.437244 3.936332 2.782475 3.757550 18 H 4.562340 5.265989 4.555928 3.656824 4.674609 11 12 13 14 15 11 H 0.000000 12 H 1.786728 0.000000 13 C 2.699713 3.412864 0.000000 14 H 2.471439 3.695120 1.087700 0.000000 15 H 3.029855 3.662646 1.089781 1.792953 0.000000 16 H 3.694724 4.232358 1.090478 1.786749 1.787097 17 O 2.405867 3.175121 2.780934 2.403925 3.756160 18 H 3.243553 3.882539 3.670030 3.258186 4.684480 16 17 18 16 H 0.000000 17 O 3.173081 0.000000 18 H 3.904148 0.967521 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): 4.5733735 2.7362991 2.7263332 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 286.0344548939 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000048 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000005 -0.000010 Ang= 0.00 deg. B after Tr= 0.006951 0.000207 -0.000962 Rot= 0.999998 0.000092 -0.000780 0.001556 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218563 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -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 7 0.000018641 -0.000121924 -0.000039618 2 6 -0.000012927 0.000058885 0.000014282 3 1 -0.000009180 0.000006357 -0.000024233 4 1 -0.000022048 0.000011532 -0.000021905 5 6 0.000055961 0.000008176 0.000001598 6 1 -0.000027887 -0.000015086 -0.000004494 7 1 -0.000018207 -0.000013989 0.000002928 8 1 -0.000017523 0.000006076 -0.000000917 9 6 0.000004343 0.000012586 0.000015082 10 1 -0.000003254 0.000006608 -0.000009257 11 1 0.000005564 0.000008496 -0.000011578 12 1 -0.000005772 -0.000005574 0.000003982 13 6 0.000044512 0.000035956 -0.000031678 14 1 -0.000008363 -0.000008282 0.000013969 15 1 -0.000010304 -0.000016255 0.000006970 16 1 -0.000024643 -0.000012086 0.000008403 17 8 0.000040251 0.000035871 0.000128687 18 1 -0.000009165 0.000002652 -0.000052222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128687 RMS 0.000032358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142693 RMS 0.000023657 Search for a local minimum. Step number 19 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 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00168 0.00261 0.00289 0.00495 Eigenvalues --- 0.04619 0.04941 0.05165 0.05648 0.05764 Eigenvalues --- 0.05836 0.05886 0.05927 0.05951 0.06512 Eigenvalues --- 0.06919 0.11095 0.13135 0.13750 0.14498 Eigenvalues --- 0.15449 0.15949 0.15980 0.16014 0.16050 Eigenvalues --- 0.16119 0.16200 0.16561 0.17007 0.20628 Eigenvalues --- 0.24448 0.30441 0.31724 0.33647 0.34077 Eigenvalues --- 0.34381 0.34558 0.34651 0.34765 0.34769 Eigenvalues --- 0.34823 0.34843 0.35149 0.35306 0.35659 Eigenvalues --- 0.46551 0.53738 6.56575 RFO step: Lambda=-1.31384526D-05 EMin= 2.47376873D-07 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.03168823 RMS(Int)= 0.06795398 Iteration 2 RMS(Cart)= 0.03236695 RMS(Int)= 0.03096243 Iteration 3 RMS(Cart)= 0.02721559 RMS(Int)= 0.00224446 Iteration 4 RMS(Cart)= 0.00220655 RMS(Int)= 0.00002745 Iteration 5 RMS(Cart)= 0.00000917 RMS(Int)= 0.00002684 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87380 0.00009 0.00000 -0.01221 -0.01221 2.86159 R2 2.84629 0.00001 0.00000 -0.00237 -0.00237 2.84392 R3 2.85764 0.00001 0.00000 -0.00837 -0.00837 2.84926 R4 2.85802 0.00000 0.00000 0.01919 0.01919 2.87721 R5 2.07426 -0.00002 0.00000 0.00409 0.00409 2.07834 R6 2.07409 -0.00002 0.00000 0.00214 0.00214 2.07623 R7 2.62050 0.00002 0.00000 0.00507 0.00507 2.62557 R8 2.06065 0.00001 0.00000 -0.00135 -0.00135 2.05930 R9 2.05943 0.00001 0.00000 -0.00065 -0.00065 2.05877 R10 2.06077 -0.00002 0.00000 0.00311 0.00311 2.06388 R11 2.05938 0.00001 0.00000 -0.00144 -0.00144 2.05794 R12 2.05539 0.00001 0.00000 -0.00079 -0.00079 2.05460 R13 2.06080 -0.00001 0.00000 0.00403 0.00403 2.06483 R14 2.05545 -0.00001 0.00000 0.00011 0.00011 2.05556 R15 2.05939 0.00000 0.00000 -0.00041 -0.00041 2.05897 R16 2.06070 0.00002 0.00000 -0.00315 -0.00315 2.05756 R17 1.82835 -0.00004 0.00000 -0.00055 -0.00055 1.82780 A1 1.89289 0.00001 0.00000 -0.00461 -0.00462 1.88826 A2 1.91381 -0.00002 0.00000 0.01821 0.01823 1.93204 A3 1.91299 0.00000 0.00000 -0.00718 -0.00719 1.90580 A4 1.91598 0.00001 0.00000 -0.00443 -0.00443 1.91155 A5 1.91591 -0.00001 0.00000 0.00068 0.00064 1.91655 A6 1.91216 0.00001 0.00000 -0.00264 -0.00263 1.90953 A7 1.85684 -0.00004 0.00000 -0.00394 -0.00396 1.85288 A8 1.85761 -0.00006 0.00000 0.01765 0.01760 1.87521 A9 1.85158 0.00014 0.00000 -0.00074 -0.00081 1.85077 A10 1.91668 0.00003 0.00000 -0.00817 -0.00815 1.90853 A11 1.98503 -0.00004 0.00000 -0.00958 -0.00960 1.97542 A12 1.98565 -0.00004 0.00000 0.00652 0.00643 1.99208 A13 1.90549 0.00000 0.00000 0.00190 0.00188 1.90737 A14 1.89509 0.00000 0.00000 0.00462 0.00461 1.89970 A15 1.90547 0.00000 0.00000 -0.00635 -0.00635 1.89912 A16 1.91695 -0.00002 0.00000 0.00625 0.00622 1.92318 A17 1.92393 0.00001 0.00000 -0.00509 -0.00510 1.91883 A18 1.91658 0.00001 0.00000 -0.00125 -0.00124 1.91534 A19 1.89129 0.00001 0.00000 -0.00640 -0.00641 1.88488 A20 1.89485 0.00002 0.00000 -0.00539 -0.00540 1.88945 A21 1.89666 -0.00001 0.00000 0.00742 0.00743 1.90409 A22 1.93503 -0.00001 0.00000 0.00396 0.00393 1.93896 A23 1.92131 0.00000 0.00000 -0.00094 -0.00092 1.92039 A24 1.92380 0.00000 0.00000 0.00125 0.00126 1.92506 A25 1.89498 0.00001 0.00000 -0.01305 -0.01314 1.88184 A26 1.89124 0.00001 0.00000 -0.00784 -0.00790 1.88334 A27 1.89641 0.00002 0.00000 -0.01094 -0.01099 1.88542 A28 1.93478 0.00000 0.00000 0.00438 0.00428 1.93906 A29 1.92385 -0.00002 0.00000 0.01124 0.01116 1.93501 A30 1.92168 -0.00002 0.00000 0.01509 0.01507 1.93674 A31 1.92806 0.00005 0.00000 -0.00536 -0.00536 1.92270 D1 -1.02133 0.00001 0.00000 0.00460 0.00460 -1.01673 D2 1.02204 0.00000 0.00000 0.00182 0.00178 1.02382 D3 -3.14068 0.00000 0.00000 0.01818 0.01819 -3.12248 D4 -3.11337 0.00001 0.00000 0.00202 0.00202 -3.11135 D5 -1.07000 0.00000 0.00000 -0.00076 -0.00080 -1.07080 D6 1.05047 0.00000 0.00000 0.01560 0.01561 1.06608 D7 1.07014 0.00001 0.00000 -0.00158 -0.00155 1.06859 D8 3.11351 0.00000 0.00000 -0.00436 -0.00438 3.10913 D9 -1.04921 0.00000 0.00000 0.01200 0.01204 -1.03717 D10 1.05035 0.00002 0.00000 -0.05127 -0.05128 0.99907 D11 3.13999 0.00000 0.00000 -0.03986 -0.03985 3.10014 D12 -1.05402 0.00001 0.00000 -0.04234 -0.04235 -1.09637 D13 3.14103 0.00001 0.00000 -0.03454 -0.03455 3.10648 D14 -1.05251 -0.00001 0.00000 -0.02312 -0.02312 -1.07563 D15 1.03667 0.00000 0.00000 -0.02561 -0.02562 1.01105 D16 -1.03929 0.00001 0.00000 -0.04016 -0.04016 -1.07945 D17 1.05035 -0.00001 0.00000 -0.02875 -0.02873 1.02162 D18 3.13953 0.00000 0.00000 -0.03123 -0.03123 3.10830 D19 -3.12818 0.00000 0.00000 -0.02691 -0.02693 3.12808 D20 -1.02516 0.00001 0.00000 -0.02904 -0.02903 -1.05420 D21 1.06746 0.00001 0.00000 -0.02635 -0.02636 1.04110 D22 1.07714 0.00000 0.00000 -0.02968 -0.02969 1.04745 D23 -3.10303 0.00000 0.00000 -0.03180 -0.03179 -3.13482 D24 -1.01041 0.00000 0.00000 -0.02912 -0.02911 -1.03953 D25 -1.02799 0.00000 0.00000 -0.02608 -0.02608 -1.05408 D26 1.07502 0.00001 0.00000 -0.02820 -0.02819 1.04683 D27 -3.11555 0.00000 0.00000 -0.02552 -0.02551 -3.14106 D28 1.02504 -0.00001 0.00000 0.01234 0.01234 1.03738 D29 3.12780 0.00000 0.00000 0.00543 0.00545 3.13324 D30 -1.06757 -0.00001 0.00000 0.01276 0.01274 -1.05483 D31 3.10236 0.00000 0.00000 0.00274 0.00274 3.10510 D32 -1.07807 0.00001 0.00000 -0.00417 -0.00415 -1.08222 D33 1.00975 0.00000 0.00000 0.00316 0.00314 1.01290 D34 -1.07565 0.00000 0.00000 -0.00395 -0.00396 -1.07960 D35 1.02711 0.00001 0.00000 -0.01087 -0.01085 1.01626 D36 3.11493 0.00000 0.00000 -0.00354 -0.00356 3.11137 D37 -3.11754 0.00002 0.00000 0.55158 0.55158 -2.56596 D38 1.13079 0.00000 0.00000 0.56205 0.56204 1.69282 D39 -1.08140 0.00002 0.00000 0.57619 0.57620 -0.50520 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.496486 0.000006 NO RMS Displacement 0.084227 0.000004 NO Predicted change in Energy=-1.297753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.649529 -1.375959 0.015260 2 6 0 -0.174292 -0.699345 1.283888 3 1 0 -0.558321 -1.306219 2.116841 4 1 0 0.923849 -0.734132 1.284150 5 6 0 -0.125308 -2.786637 0.010503 6 1 0 -0.466129 -3.300254 0.909149 7 1 0 -0.496202 -3.296883 -0.877754 8 1 0 0.966248 -2.756641 -0.010055 9 6 0 -0.140458 -0.645118 -1.201324 10 1 0 -0.494951 -1.174401 -2.084582 11 1 0 -0.525030 0.371467 -1.173698 12 1 0 0.952021 -0.637733 -1.182780 13 6 0 -2.171887 -1.391136 -0.003859 14 1 0 -2.515643 -0.359970 0.037892 15 1 0 -2.490538 -1.873737 -0.927278 16 1 0 -2.514228 -1.949612 0.865864 17 8 0 -0.702026 0.585582 1.254548 18 1 0 -0.093453 1.205725 1.679513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514290 0.000000 3 H 2.104715 1.099811 0.000000 4 H 2.120741 1.098691 1.793734 0.000000 5 C 1.504940 2.445546 2.610708 2.633568 0.000000 6 H 2.129691 2.643922 2.333066 2.942387 1.089736 7 H 2.123895 3.394632 3.596415 3.641163 1.089456 8 H 2.125478 2.684695 2.991942 2.401522 1.092161 9 C 1.507766 2.486034 3.409088 2.705227 2.460663 10 H 2.115149 3.416883 4.203968 3.681737 2.669330 11 H 2.117220 2.703588 3.693696 3.059839 3.396429 12 H 2.131957 2.712348 3.689920 2.468974 2.683720 13 C 1.522554 2.475329 2.666116 3.416752 2.477118 14 H 2.124883 2.673875 3.008077 3.677398 3.406342 15 H 2.127317 3.410785 3.649960 4.224589 2.703172 16 H 2.128311 2.685743 2.409247 3.670521 2.671927 17 O 2.320827 1.389389 2.084014 2.094276 3.640346 18 H 3.121547 1.947395 2.591760 2.225817 4.327305 6 7 8 9 10 6 H 0.000000 7 H 1.787159 0.000000 8 H 1.786660 1.784243 0.000000 9 C 3.407331 2.695016 2.665042 0.000000 10 H 3.671853 2.441590 2.990359 1.089013 0.000000 11 H 4.221759 3.680381 3.655548 1.087245 1.794525 12 H 3.671013 3.043266 2.421830 1.092662 1.787453 13 C 2.718073 2.683931 3.422357 2.473291 2.681137 14 H 3.688477 3.679946 4.227279 2.694154 3.041609 15 H 3.083123 2.450546 3.683774 2.665986 2.410558 16 H 2.453735 2.987938 3.678619 3.407309 3.658355 17 O 3.908282 4.434255 3.943706 2.803799 3.780239 18 H 4.586523 5.193776 4.435984 3.424479 4.471534 11 12 13 14 15 11 H 0.000000 12 H 1.788923 0.000000 13 C 2.680938 3.422904 0.000000 14 H 2.442436 3.686717 1.087757 0.000000 15 H 2.994142 3.666634 1.089563 1.795459 0.000000 16 H 3.674797 4.234720 1.088812 1.792346 1.794903 17 O 2.444085 3.189505 2.766133 2.379817 3.742646 18 H 3.003841 3.561471 3.727910 3.318633 4.693024 16 17 18 16 H 0.000000 17 O 3.140440 0.000000 18 H 4.059351 0.967230 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): 4.5591624 2.7476042 2.7365636 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 286.1949570806 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= -0.045290 0.002441 0.068740 Rot= 0.999958 -0.006885 0.004241 -0.004231 Ang= -1.05 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393158708 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -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 7 -0.002412390 -0.006804797 -0.003011369 2 6 -0.000466556 0.004578090 0.002057231 3 1 -0.000096356 0.001548101 -0.001215668 4 1 -0.002001869 0.000415501 -0.000945846 5 6 0.001935301 -0.000118417 -0.000245921 6 1 -0.000739726 -0.000550691 0.000012140 7 1 -0.000289041 -0.000338144 0.000142850 8 1 -0.000880440 -0.000455457 -0.000087261 9 6 0.000824029 0.001004337 0.000868914 10 1 0.000038466 0.000637284 -0.000930573 11 1 0.000126530 0.000391064 -0.000724649 12 1 -0.001266381 -0.000356591 0.000241088 13 6 0.006420293 0.001180617 -0.000784838 14 1 -0.001245960 -0.000452082 0.000391804 15 1 -0.000810212 -0.000273707 0.000525008 16 1 -0.001538076 -0.000389648 0.000128607 17 8 0.003337099 -0.000684878 0.004149249 18 1 -0.000934712 0.000669417 -0.000570766 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804797 RMS 0.001859855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006579048 RMS 0.001303504 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 20 19 DE= 5.99D-05 DEPred=-1.30D-05 R=-4.61D+00 Trust test=-4.61D+00 RLast= 9.87D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67097. Iteration 1 RMS(Cart)= 0.03083159 RMS(Int)= 0.03351783 Iteration 2 RMS(Cart)= 0.02903728 RMS(Int)= 0.00258163 Iteration 3 RMS(Cart)= 0.00256526 RMS(Int)= 0.00000979 Iteration 4 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000595 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86159 0.00578 0.00819 0.00000 0.00819 2.86978 R2 2.84392 0.00138 0.00159 0.00000 0.00159 2.84551 R3 2.84926 0.00116 0.00562 0.00000 0.00562 2.85488 R4 2.87721 -0.00283 -0.01288 0.00000 -0.01288 2.86433 R5 2.07834 -0.00174 -0.00274 0.00000 -0.00274 2.07560 R6 2.07623 -0.00201 -0.00144 0.00000 -0.00144 2.07479 R7 2.62557 -0.00100 -0.00340 0.00000 -0.00340 2.62216 R8 2.05930 0.00050 0.00090 0.00000 0.00090 2.06021 R9 2.05877 0.00014 0.00044 0.00000 0.00044 2.05921 R10 2.06388 -0.00089 -0.00209 0.00000 -0.00209 2.06180 R11 2.05794 0.00043 0.00097 0.00000 0.00097 2.05890 R12 2.05460 0.00030 0.00053 0.00000 0.00053 2.05513 R13 2.06483 -0.00126 -0.00271 0.00000 -0.00271 2.06212 R14 2.05556 -0.00002 -0.00007 0.00000 -0.00007 2.05549 R15 2.05897 -0.00009 0.00028 0.00000 0.00028 2.05925 R16 2.05756 0.00079 0.00211 0.00000 0.00211 2.05967 R17 1.82780 -0.00041 0.00037 0.00000 0.00037 1.82817 A1 1.88826 0.00090 0.00310 0.00000 0.00310 1.89137 A2 1.93204 -0.00124 -0.01223 0.00000 -0.01223 1.91981 A3 1.90580 0.00022 0.00483 0.00000 0.00483 1.91062 A4 1.91155 0.00055 0.00297 0.00000 0.00297 1.91452 A5 1.91655 -0.00085 -0.00043 0.00000 -0.00042 1.91613 A6 1.90953 0.00042 0.00177 0.00000 0.00176 1.91129 A7 1.85288 -0.00115 0.00266 0.00000 0.00266 1.85554 A8 1.87521 -0.00248 -0.01181 0.00000 -0.01180 1.86341 A9 1.85077 0.00658 0.00054 0.00000 0.00056 1.85133 A10 1.90853 0.00117 0.00547 0.00000 0.00546 1.91399 A11 1.97542 -0.00223 0.00644 0.00000 0.00645 1.98187 A12 1.99208 -0.00175 -0.00431 0.00000 -0.00429 1.98778 A13 1.90737 -0.00004 -0.00126 0.00000 -0.00126 1.90611 A14 1.89970 0.00003 -0.00309 0.00000 -0.00309 1.89661 A15 1.89912 0.00076 0.00426 0.00000 0.00426 1.90338 A16 1.92318 -0.00047 -0.00418 0.00000 -0.00417 1.91901 A17 1.91883 -0.00003 0.00342 0.00000 0.00343 1.92226 A18 1.91534 -0.00023 0.00083 0.00000 0.00083 1.91617 A19 1.88488 0.00141 0.00430 0.00000 0.00430 1.88918 A20 1.88945 0.00102 0.00362 0.00000 0.00362 1.89307 A21 1.90409 -0.00100 -0.00499 0.00000 -0.00499 1.89910 A22 1.93896 -0.00103 -0.00264 0.00000 -0.00263 1.93633 A23 1.92039 -0.00026 0.00062 0.00000 0.00062 1.92100 A24 1.92506 -0.00010 -0.00085 0.00000 -0.00085 1.92421 A25 1.88184 0.00163 0.00881 0.00000 0.00883 1.89067 A26 1.88334 0.00075 0.00530 0.00000 0.00531 1.88865 A27 1.88542 0.00150 0.00737 0.00000 0.00739 1.89281 A28 1.93906 -0.00087 -0.00287 0.00000 -0.00285 1.93621 A29 1.93501 -0.00142 -0.00749 0.00000 -0.00747 1.92754 A30 1.93674 -0.00136 -0.01011 0.00000 -0.01011 1.92664 A31 1.92270 0.00220 0.00360 0.00000 0.00360 1.92629 D1 -1.01673 0.00051 -0.00309 0.00000 -0.00309 -1.01982 D2 1.02382 0.00009 -0.00119 0.00000 -0.00118 1.02263 D3 -3.12248 0.00034 -0.01221 0.00000 -0.01221 -3.13469 D4 -3.11135 0.00002 -0.00136 0.00000 -0.00136 -3.11270 D5 -1.07080 -0.00040 0.00054 0.00000 0.00055 -1.07026 D6 1.06608 -0.00015 -0.01048 0.00000 -0.01048 1.05560 D7 1.06859 0.00014 0.00104 0.00000 0.00103 1.06962 D8 3.10913 -0.00028 0.00294 0.00000 0.00294 3.11207 D9 -1.03717 -0.00003 -0.00808 0.00000 -0.00809 -1.04526 D10 0.99907 0.00069 0.03441 0.00000 0.03441 1.03348 D11 3.10014 0.00012 0.02674 0.00000 0.02673 3.12688 D12 -1.09637 0.00030 0.02841 0.00000 0.02842 -1.06795 D13 3.10648 0.00005 0.02318 0.00000 0.02318 3.12967 D14 -1.07563 -0.00052 0.01551 0.00000 0.01551 -1.06012 D15 1.01105 -0.00034 0.01719 0.00000 0.01719 1.02824 D16 -1.07945 0.00039 0.02695 0.00000 0.02695 -1.05251 D17 1.02162 -0.00019 0.01928 0.00000 0.01927 1.04089 D18 3.10830 -0.00001 0.02096 0.00000 0.02096 3.12925 D19 3.12808 0.00031 0.01807 0.00000 0.01807 -3.13704 D20 -1.05420 0.00047 0.01948 0.00000 0.01948 -1.03472 D21 1.04110 0.00037 0.01768 0.00000 0.01769 1.05878 D22 1.04745 -0.00037 0.01992 0.00000 0.01992 1.06737 D23 -3.13482 -0.00022 0.02133 0.00000 0.02133 -3.11349 D24 -1.03953 -0.00031 0.01953 0.00000 0.01953 -1.01999 D25 -1.05408 0.00007 0.01750 0.00000 0.01750 -1.03658 D26 1.04683 0.00022 0.01891 0.00000 0.01891 1.06574 D27 -3.14106 0.00013 0.01712 0.00000 0.01712 -3.12394 D28 1.03738 -0.00074 -0.00828 0.00000 -0.00828 1.02910 D29 3.13324 -0.00044 -0.00365 0.00000 -0.00366 3.12958 D30 -1.05483 -0.00079 -0.00855 0.00000 -0.00854 -1.06337 D31 3.10510 -0.00002 -0.00184 0.00000 -0.00184 3.10327 D32 -1.08222 0.00028 0.00279 0.00000 0.00278 -1.07944 D33 1.01290 -0.00007 -0.00211 0.00000 -0.00211 1.01079 D34 -1.07960 0.00039 0.00266 0.00000 0.00266 -1.07695 D35 1.01626 0.00069 0.00728 0.00000 0.00728 1.02353 D36 3.11137 0.00034 0.00239 0.00000 0.00239 3.11376 D37 -2.56596 0.00050 -0.37009 0.00000 -0.37009 -2.93605 D38 1.69282 -0.00098 -0.37711 0.00000 -0.37710 1.31572 D39 -0.50520 0.00081 -0.38661 0.00000 -0.38662 -0.89181 Item Value Threshold Converged? Maximum Force 0.006579 0.000002 NO RMS Force 0.001304 0.000001 NO Maximum Displacement 0.365966 0.000006 NO RMS Displacement 0.057042 0.000004 NO Predicted change in Energy=-5.517474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.644988 -1.377325 0.005362 2 6 0 -0.148085 -0.677551 1.258208 3 1 0 -0.523903 -1.262913 2.108213 4 1 0 0.948562 -0.724483 1.233358 5 6 0 -0.128419 -2.791691 0.015330 6 1 0 -0.488630 -3.298880 0.910636 7 1 0 -0.494684 -3.303060 -0.874486 8 1 0 0.962442 -2.772566 0.007666 9 6 0 -0.138176 -0.658861 -1.223167 10 1 0 -0.514236 -1.180423 -2.102721 11 1 0 -0.498734 0.366788 -1.195669 12 1 0 0.952894 -0.675971 -1.215748 13 6 0 -2.160691 -1.384701 -0.001774 14 1 0 -2.507898 -0.354396 0.030668 15 1 0 -2.494564 -1.879595 -0.913407 16 1 0 -2.507106 -1.930908 0.875494 17 8 0 -0.656728 0.612360 1.205142 18 1 0 -0.232931 1.169173 1.873174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.518624 0.000000 3 H 2.109439 1.098361 0.000000 4 H 2.115083 1.097931 1.795392 0.000000 5 C 1.505780 2.452493 2.621780 2.629986 0.000000 6 H 2.129869 2.666110 2.362328 2.966005 1.090214 7 H 2.122540 3.400266 3.613799 3.629741 1.089688 8 H 2.128505 2.680712 2.983383 2.386872 1.091056 9 C 1.510738 2.481465 3.407602 2.686972 2.466360 10 H 2.121292 3.418010 4.211753 3.671114 2.689085 11 H 2.122685 2.689816 3.684045 3.030793 3.402887 12 H 2.129843 2.707880 3.684311 2.449590 2.676016 13 C 1.515739 2.477540 2.673192 3.410116 2.471851 14 H 2.125431 2.679552 3.012943 3.678388 3.406253 15 H 2.125405 3.415668 3.659780 4.218767 2.700576 16 H 2.128631 2.698584 2.428766 3.677657 2.671887 17 O 2.323458 1.387589 2.085624 2.089234 3.644492 18 H 3.184834 1.948274 2.460681 2.321901 4.376180 6 7 8 9 10 6 H 0.000000 7 H 1.785137 0.000000 8 H 1.788288 1.784050 0.000000 9 C 3.412570 2.690811 2.682175 0.000000 10 H 3.683590 2.452454 3.028074 1.089524 0.000000 11 H 4.227735 3.683878 3.665869 1.087526 1.793557 12 H 3.671397 3.018863 2.427456 1.091229 1.787082 13 C 2.700438 2.686504 3.417634 2.471681 2.677035 14 H 3.677196 3.683333 4.229815 2.698218 3.034527 15 H 3.060273 2.455052 3.687365 2.671835 2.413505 16 H 2.438611 2.999178 3.674136 3.410910 3.661218 17 O 3.925912 4.436397 3.938704 2.789549 3.765147 18 H 4.577702 5.255380 4.521764 3.596945 4.626821 11 12 13 14 15 11 H 0.000000 12 H 1.787449 0.000000 13 C 2.693547 3.416203 0.000000 14 H 2.461858 3.692430 1.087719 0.000000 15 H 3.018152 3.664026 1.089709 1.793792 0.000000 16 H 3.688181 4.233173 1.089930 1.788609 1.789682 17 O 2.418504 3.179841 2.776113 2.396004 3.751764 18 H 3.183123 3.788427 3.708634 3.300237 4.709035 16 17 18 16 H 0.000000 17 O 3.162401 0.000000 18 H 3.972120 0.967425 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): 4.5696572 2.7390494 2.7281832 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 286.0641664551 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.017317 0.001102 0.020374 Rot= 0.999995 -0.002032 0.001514 -0.001621 Ang= -0.34 deg. B after Tr= 0.027699 -0.002261 -0.048338 Rot= 0.999981 0.004836 -0.002651 0.002625 Ang= 0.70 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393222994 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -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 7 -0.000750112 -0.001614164 -0.000595459 2 6 0.000041814 0.001170534 0.000750945 3 1 -0.000028415 0.000188960 -0.000348571 4 1 -0.000573185 0.000153220 -0.000338822 5 6 0.000711400 -0.000050619 0.000052006 6 1 -0.000261401 -0.000180771 -0.000004305 7 1 -0.000135709 -0.000074034 0.000041605 8 1 -0.000313373 -0.000134905 -0.000037990 9 6 0.000284707 0.000407560 0.000171283 10 1 0.000007652 0.000171335 -0.000296254 11 1 0.000095966 0.000116278 -0.000214001 12 1 -0.000443480 -0.000096295 0.000104031 13 6 0.002092788 0.000412937 -0.000268954 14 1 -0.000443355 -0.000148005 0.000151900 15 1 -0.000259559 -0.000095115 0.000174862 16 1 -0.000515297 -0.000103838 0.000051660 17 8 0.000557008 -0.000358887 0.000816376 18 1 -0.000067449 0.000235810 -0.000210310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002092788 RMS 0.000508780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169744 RMS 0.000307215 Search for a local minimum. Step number 21 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 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 21 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00002 0.00233 0.00277 0.00407 Eigenvalues --- 0.01152 0.04560 0.05033 0.05419 0.05631 Eigenvalues --- 0.05844 0.05906 0.05930 0.05960 0.06400 Eigenvalues --- 0.06752 0.09899 0.10375 0.13036 0.13626 Eigenvalues --- 0.14370 0.15266 0.15735 0.15994 0.16023 Eigenvalues --- 0.16026 0.16048 0.16354 0.16536 0.17173 Eigenvalues --- 0.24984 0.29712 0.31716 0.32836 0.33917 Eigenvalues --- 0.34064 0.34272 0.34704 0.34765 0.34789 Eigenvalues --- 0.34820 0.34845 0.35105 0.35237 0.44117 Eigenvalues --- 0.52393 0.86750 10.73270 RFO step: Lambda=-1.68884946D-05 EMin=-4.13770772D-07 Quartic linear search produced a step of 0.12206. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.03655343 RMS(Int)= 0.00313090 Iteration 2 RMS(Cart)= 0.00331311 RMS(Int)= 0.00004045 Iteration 3 RMS(Cart)= 0.00002399 RMS(Int)= 0.00003473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86978 0.00117 -0.00049 0.00329 0.00280 2.87258 R2 2.84551 0.00041 -0.00010 0.00077 0.00067 2.84618 R3 2.85488 0.00046 -0.00034 -0.00291 -0.00324 2.85164 R4 2.86433 -0.00088 0.00077 0.04410 0.04487 2.90920 R5 2.07560 -0.00036 0.00016 0.00149 0.00166 2.07726 R6 2.07479 -0.00057 0.00009 0.00025 0.00034 2.07513 R7 2.62216 -0.00032 0.00020 -0.00614 -0.00593 2.61623 R8 2.06021 0.00017 -0.00005 -0.00028 -0.00034 2.05987 R9 2.05921 0.00005 -0.00003 -0.00268 -0.00270 2.05651 R10 2.06180 -0.00031 0.00013 0.00048 0.00060 2.06240 R11 2.05890 0.00015 -0.00006 -0.00040 -0.00046 2.05844 R12 2.05513 0.00007 -0.00003 -0.00504 -0.00507 2.05005 R13 2.06212 -0.00044 0.00016 -0.00249 -0.00233 2.05979 R14 2.05549 0.00001 0.00000 -0.00132 -0.00131 2.05418 R15 2.05925 -0.00002 -0.00002 -0.00573 -0.00575 2.05350 R16 2.05967 0.00026 -0.00013 -0.00419 -0.00432 2.05535 R17 1.82817 -0.00004 -0.00002 0.00384 0.00382 1.83198 A1 1.89137 0.00026 -0.00019 -0.01060 -0.01077 1.88059 A2 1.91981 -0.00038 0.00073 0.00969 0.01039 1.93020 A3 1.91062 0.00005 -0.00029 -0.00055 -0.00080 1.90982 A4 1.91452 0.00019 -0.00018 -0.00625 -0.00639 1.90813 A5 1.91613 -0.00026 0.00003 0.01376 0.01378 1.92991 A6 1.91129 0.00014 -0.00011 -0.00596 -0.00605 1.90524 A7 1.85554 -0.00025 -0.00016 -0.00865 -0.00881 1.84673 A8 1.86341 -0.00056 0.00071 0.00915 0.00986 1.87327 A9 1.85133 0.00108 -0.00003 -0.00450 -0.00454 1.84679 A10 1.91399 0.00030 -0.00033 0.00294 0.00264 1.91663 A11 1.98187 -0.00027 -0.00039 0.00579 0.00538 1.98725 A12 1.98778 -0.00029 0.00026 -0.00508 -0.00481 1.98297 A13 1.90611 -0.00001 0.00008 -0.00741 -0.00739 1.89872 A14 1.89661 -0.00007 0.00019 -0.00681 -0.00668 1.88993 A15 1.90338 0.00025 -0.00025 0.00620 0.00595 1.90933 A16 1.91901 -0.00014 0.00025 -0.01115 -0.01102 1.90799 A17 1.92226 0.00000 -0.00020 0.00679 0.00659 1.92885 A18 1.91617 -0.00004 -0.00005 0.01223 0.01218 1.92835 A19 1.88918 0.00042 -0.00026 -0.00946 -0.00975 1.87943 A20 1.89307 0.00035 -0.00022 -0.00167 -0.00192 1.89115 A21 1.89910 -0.00035 0.00030 0.00340 0.00370 1.90280 A22 1.93633 -0.00030 0.00016 -0.00675 -0.00666 1.92967 A23 1.92100 -0.00006 -0.00004 0.00306 0.00303 1.92403 A24 1.92421 -0.00005 0.00005 0.01114 0.01117 1.93539 A25 1.89067 0.00058 -0.00053 0.00286 0.00224 1.89292 A26 1.88865 0.00023 -0.00032 0.01255 0.01216 1.90081 A27 1.89281 0.00049 -0.00044 -0.00175 -0.00220 1.89061 A28 1.93621 -0.00029 0.00017 0.01552 0.01554 1.95175 A29 1.92754 -0.00050 0.00045 -0.01829 -0.01786 1.90968 A30 1.92664 -0.00044 0.00061 -0.01033 -0.00972 1.91692 A31 1.92629 0.00052 -0.00022 0.00231 0.00209 1.92838 D1 -1.01982 0.00018 0.00018 -0.00084 -0.00065 -1.02046 D2 1.02263 0.00013 0.00007 0.00274 0.00280 1.02543 D3 -3.13469 0.00007 0.00073 -0.00079 -0.00009 -3.13479 D4 -3.11270 0.00001 0.00008 0.00751 0.00763 -3.10507 D5 -1.07026 -0.00004 -0.00003 0.01109 0.01108 -1.05918 D6 1.05560 -0.00010 0.00063 0.00756 0.00819 1.06379 D7 1.06962 0.00005 -0.00006 0.00917 0.00912 1.07874 D8 3.11207 0.00000 -0.00018 0.01275 0.01257 3.12464 D9 -1.04526 -0.00006 0.00048 0.00921 0.00968 -1.03558 D10 1.03348 0.00022 -0.00206 0.04904 0.04691 1.08038 D11 3.12688 0.00001 -0.00160 0.02709 0.02548 -3.13083 D12 -1.06795 0.00007 -0.00170 0.04149 0.03975 -1.02820 D13 3.12967 0.00003 -0.00139 0.05069 0.04930 -3.10422 D14 -1.06012 -0.00018 -0.00093 0.02874 0.02787 -1.03225 D15 1.02824 -0.00012 -0.00103 0.04314 0.04214 1.07038 D16 -1.05251 0.00016 -0.00161 0.04804 0.04639 -1.00611 D17 1.04089 -0.00005 -0.00115 0.02608 0.02497 1.06586 D18 3.12925 0.00000 -0.00125 0.04048 0.03924 -3.11470 D19 -3.13704 0.00009 -0.00108 0.01235 0.01124 -3.12580 D20 -1.03472 0.00017 -0.00117 -0.00223 -0.00339 -1.03811 D21 1.05878 0.00012 -0.00106 0.01221 0.01115 1.06993 D22 1.06737 -0.00012 -0.00119 0.02329 0.02209 1.08947 D23 -3.11349 -0.00004 -0.00128 0.00870 0.00746 -3.10603 D24 -1.01999 -0.00009 -0.00117 0.02314 0.02200 -0.99799 D25 -1.03658 0.00000 -0.00105 0.01397 0.01289 -1.02369 D26 1.06574 0.00008 -0.00113 -0.00062 -0.00174 1.06400 D27 -3.12394 0.00003 -0.00102 0.01382 0.01279 -3.11115 D28 1.02910 -0.00023 0.00050 0.01058 0.01103 1.04013 D29 3.12958 -0.00012 0.00022 0.03809 0.03834 -3.11526 D30 -1.06337 -0.00024 0.00051 0.03190 0.03239 -1.03099 D31 3.10327 -0.00003 0.00011 0.00558 0.00566 3.10893 D32 -1.07944 0.00008 -0.00017 0.03309 0.03298 -1.04646 D33 1.01079 -0.00004 0.00013 0.02689 0.02702 1.03781 D34 -1.07695 0.00013 -0.00016 0.00272 0.00253 -1.07442 D35 1.02353 0.00024 -0.00044 0.03023 0.02984 1.05337 D36 3.11376 0.00012 -0.00014 0.02403 0.02388 3.13765 D37 -2.93605 0.00021 0.02215 0.17430 0.19644 -2.73961 D38 1.31572 -0.00002 0.02257 0.18454 0.20713 1.52284 D39 -0.89181 0.00006 0.02314 0.17979 0.20294 -0.68888 Item Value Threshold Converged? Maximum Force 0.001170 0.000002 NO RMS Force 0.000307 0.000001 NO Maximum Displacement 0.172995 0.000006 NO RMS Displacement 0.036825 0.000004 NO Predicted change in Energy=-7.952437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.643567 -1.376913 0.008592 2 6 0 -0.155228 -0.691201 1.274312 3 1 0 -0.533066 -1.298699 2.108882 4 1 0 0.942391 -0.720556 1.259584 5 6 0 -0.107367 -2.784363 0.012759 6 1 0 -0.507961 -3.310106 0.879531 7 1 0 -0.442987 -3.280284 -0.895936 8 1 0 0.982936 -2.756735 0.052427 9 6 0 -0.138324 -0.653591 -1.215615 10 1 0 -0.527585 -1.172463 -2.090702 11 1 0 -0.503637 0.367411 -1.184226 12 1 0 0.951428 -0.676585 -1.217370 13 6 0 -2.182937 -1.384446 -0.008289 14 1 0 -2.532465 -0.355620 0.022808 15 1 0 -2.522777 -1.899750 -0.902613 16 1 0 -2.532027 -1.911812 0.876580 17 8 0 -0.676347 0.590791 1.233927 18 1 0 -0.146357 1.189920 1.781629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.520105 0.000000 3 H 2.104649 1.099237 0.000000 4 H 2.123923 1.098110 1.797923 0.000000 5 C 1.506136 2.444409 2.604256 2.629803 0.000000 6 H 2.124655 2.671879 2.357476 2.992278 1.090035 7 H 2.116891 3.390594 3.600517 3.621843 1.088257 8 H 2.133387 2.656096 2.941621 2.367466 1.091374 9 C 1.509022 2.490268 3.409438 2.701673 2.459685 10 H 2.112413 3.419588 4.201485 3.686390 2.683161 11 H 2.117796 2.699344 3.690711 3.040868 3.394625 12 H 2.130129 2.726422 3.695226 2.477361 2.660261 13 C 1.539481 2.497450 2.685487 3.437430 2.503637 14 H 2.147364 2.707421 3.039523 3.706402 3.432199 15 H 2.152924 3.435823 3.659141 4.251233 2.730321 16 H 2.146113 2.701343 2.426999 3.692880 2.717813 17 O 2.318270 1.384449 2.087163 2.083411 3.634096 18 H 3.159036 1.948350 2.539659 2.260050 4.350328 6 7 8 9 10 6 H 0.000000 7 H 1.776905 0.000000 8 H 1.792510 1.790740 0.000000 9 C 3.403431 2.663557 2.699698 0.000000 10 H 3.659534 2.424363 3.063428 1.089280 0.000000 11 H 4.217018 3.659572 3.674165 1.084842 1.787032 12 H 3.669093 2.971020 2.437293 1.089995 1.787760 13 C 2.702209 2.722048 3.451030 2.484397 2.668627 14 H 3.682604 3.709942 4.257260 2.711897 3.025508 15 H 3.037207 2.496287 3.733168 2.708597 2.433370 16 H 2.460097 3.062452 3.707840 3.419096 3.656389 17 O 3.920580 4.424477 3.918556 2.799680 3.766212 18 H 4.603779 5.219202 4.454383 3.518816 4.552048 11 12 13 14 15 11 H 0.000000 12 H 1.791155 0.000000 13 C 2.696642 3.433247 0.000000 14 H 2.468977 3.711949 1.087023 0.000000 15 H 3.048975 3.696661 1.086667 1.800231 0.000000 16 H 3.681867 4.247925 1.087645 1.775010 1.779258 17 O 2.434582 3.203864 2.777494 2.409912 3.765222 18 H 3.098462 3.699049 3.738827 3.343001 4.732715 16 17 18 16 H 0.000000 17 O 3.135964 0.000000 18 H 4.016377 0.969445 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): 4.5101579 2.7497632 2.7198654 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 285.5899271860 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= 4.62D-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= -0.012181 0.000785 0.025735 Rot= 0.999993 -0.002985 0.001227 -0.001705 Ang= -0.42 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392678268 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0097 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 7 -0.005695055 -0.003013852 -0.001480861 2 6 -0.001361879 0.001505721 -0.001128768 3 1 0.000219953 0.001399532 -0.000195960 4 1 -0.001214115 -0.000878859 -0.000813540 5 6 -0.004743646 -0.000505293 0.000603134 6 1 0.000865732 -0.000588429 0.000635762 7 1 0.000900405 -0.001035832 -0.001108858 8 1 -0.000874227 0.000074503 -0.000557903 9 6 -0.002111217 -0.001154372 0.000453080 10 1 0.000755726 0.000344827 -0.001046485 11 1 0.000415938 0.002204837 -0.000076707 12 1 0.000304661 0.000260271 0.000148276 13 6 0.010588631 -0.000142014 0.004049486 14 1 0.000897555 0.000728188 -0.001558987 15 1 0.001126508 -0.000010774 -0.002553367 16 1 0.000354347 -0.001639375 0.001779565 17 8 0.001163965 0.003442174 0.004464181 18 1 -0.001593283 -0.000991254 -0.001612047 ------------------------------------------------------------------- Cartesian Forces: Max 0.010588631 RMS 0.002281987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012979850 RMS 0.001847484 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 22 21 DE= 5.45D-04 DEPred=-7.95D-06 R=-6.85D+01 Trust test=-6.85D+01 RLast= 3.86D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99227. Iteration 1 RMS(Cart)= 0.03633220 RMS(Int)= 0.00304475 Iteration 2 RMS(Cart)= 0.00291509 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87258 0.00172 -0.00278 0.00000 -0.00278 2.86981 R2 2.84618 0.00055 -0.00067 0.00000 -0.00067 2.84552 R3 2.85164 0.00100 0.00322 0.00000 0.00322 2.85486 R4 2.90920 -0.01298 -0.04452 0.00000 -0.04452 2.86468 R5 2.07726 -0.00100 -0.00164 0.00000 -0.00164 2.07561 R6 2.07513 -0.00118 -0.00034 0.00000 -0.00034 2.07479 R7 2.61623 0.00235 0.00589 0.00000 0.00589 2.62212 R8 2.05987 0.00047 0.00034 0.00000 0.00034 2.06020 R9 2.05651 0.00112 0.00268 0.00000 0.00268 2.05919 R10 2.06240 -0.00089 -0.00060 0.00000 -0.00060 2.06180 R11 2.05844 0.00041 0.00046 0.00000 0.00046 2.05890 R12 2.05005 0.00193 0.00503 0.00000 0.00503 2.05509 R13 2.05979 0.00030 0.00231 0.00000 0.00231 2.06211 R14 2.05418 0.00036 0.00130 0.00000 0.00130 2.05548 R15 2.05350 0.00175 0.00570 0.00000 0.00570 2.05921 R16 2.05535 0.00213 0.00428 0.00000 0.00428 2.05963 R17 1.83198 -0.00239 -0.00379 0.00000 -0.00379 1.82820 A1 1.88059 0.00197 0.01069 0.00000 0.01069 1.89128 A2 1.93020 -0.00158 -0.01031 0.00000 -0.01031 1.91989 A3 1.90982 -0.00024 0.00080 0.00000 0.00080 1.91062 A4 1.90813 0.00088 0.00634 0.00000 0.00634 1.91447 A5 1.92991 -0.00216 -0.01367 0.00000 -0.01367 1.91624 A6 1.90524 0.00110 0.00600 0.00000 0.00600 1.91124 A7 1.84673 0.00004 0.00874 0.00000 0.00874 1.85547 A8 1.87327 -0.00270 -0.00979 0.00000 -0.00979 1.86348 A9 1.84679 0.00468 0.00450 0.00000 0.00450 1.85129 A10 1.91663 0.00053 -0.00262 0.00000 -0.00262 1.91401 A11 1.98725 -0.00222 -0.00534 0.00000 -0.00534 1.98191 A12 1.98297 -0.00022 0.00478 0.00000 0.00478 1.98775 A13 1.89872 0.00115 0.00733 0.00000 0.00733 1.90605 A14 1.88993 0.00141 0.00663 0.00000 0.00663 1.89656 A15 1.90933 -0.00083 -0.00591 0.00000 -0.00591 1.90343 A16 1.90799 -0.00037 0.01093 0.00000 0.01093 1.91892 A17 1.92885 -0.00043 -0.00654 0.00000 -0.00654 1.92231 A18 1.92835 -0.00087 -0.01209 0.00000 -0.01209 1.91627 A19 1.87943 0.00188 0.00967 0.00000 0.00967 1.88910 A20 1.89115 0.00079 0.00191 0.00000 0.00191 1.89306 A21 1.90280 -0.00063 -0.00367 0.00000 -0.00367 1.89913 A22 1.92967 -0.00057 0.00661 0.00000 0.00661 1.93628 A23 1.92403 -0.00066 -0.00300 0.00000 -0.00301 1.92103 A24 1.93539 -0.00070 -0.01109 0.00000 -0.01109 1.92430 A25 1.89292 -0.00102 -0.00223 0.00000 -0.00223 1.89069 A26 1.90081 -0.00248 -0.01207 0.00000 -0.01207 1.88874 A27 1.89061 -0.00064 0.00218 0.00000 0.00218 1.89279 A28 1.95175 0.00068 -0.01542 0.00000 -0.01542 1.93633 A29 1.90968 0.00168 0.01773 0.00000 0.01773 1.92741 A30 1.91692 0.00167 0.00964 0.00000 0.00964 1.92656 A31 1.92838 0.00111 -0.00207 0.00000 -0.00207 1.92631 D1 -1.02046 0.00123 0.00064 0.00000 0.00064 -1.01982 D2 1.02543 0.00056 -0.00278 0.00000 -0.00278 1.02265 D3 -3.13479 0.00143 0.00009 0.00000 0.00009 -3.13469 D4 -3.10507 -0.00013 -0.00757 0.00000 -0.00757 -3.11264 D5 -1.05918 -0.00079 -0.01099 0.00000 -0.01099 -1.07017 D6 1.06379 0.00007 -0.00812 0.00000 -0.00812 1.05567 D7 1.07874 -0.00034 -0.00905 0.00000 -0.00905 1.06969 D8 3.12464 -0.00101 -0.01247 0.00000 -0.01247 3.11217 D9 -1.03558 -0.00015 -0.00960 0.00000 -0.00960 -1.04518 D10 1.08038 -0.00057 -0.04655 0.00000 -0.04655 1.03384 D11 -3.13083 0.00044 -0.02529 0.00000 -0.02529 3.12707 D12 -1.02820 -0.00026 -0.03944 0.00000 -0.03944 -1.06764 D13 -3.10422 -0.00081 -0.04892 0.00000 -0.04892 3.13005 D14 -1.03225 0.00021 -0.02766 0.00000 -0.02766 -1.05990 D15 1.07038 -0.00049 -0.04182 0.00000 -0.04182 1.02857 D16 -1.00611 -0.00023 -0.04604 0.00000 -0.04603 -1.05215 D17 1.06586 0.00078 -0.02477 0.00000 -0.02477 1.04109 D18 -3.11470 0.00009 -0.03893 0.00000 -0.03893 3.12956 D19 -3.12580 0.00061 -0.01115 0.00000 -0.01115 -3.13695 D20 -1.03811 0.00142 0.00337 0.00000 0.00337 -1.03474 D21 1.06993 0.00067 -0.01106 0.00000 -0.01106 1.05887 D22 1.08947 -0.00139 -0.02192 0.00000 -0.02192 1.06754 D23 -3.10603 -0.00058 -0.00740 0.00000 -0.00740 -3.11343 D24 -0.99799 -0.00133 -0.02183 0.00000 -0.02183 -1.01982 D25 -1.02369 0.00003 -0.01279 0.00000 -0.01279 -1.03648 D26 1.06400 0.00084 0.00173 0.00000 0.00173 1.06573 D27 -3.11115 0.00009 -0.01269 0.00000 -0.01269 -3.12384 D28 1.04013 -0.00004 -0.01095 0.00000 -0.01095 1.02919 D29 -3.11526 -0.00133 -0.03805 0.00000 -0.03805 3.12988 D30 -1.03099 -0.00111 -0.03214 0.00000 -0.03214 -1.06312 D31 3.10893 0.00092 -0.00562 0.00000 -0.00562 3.10331 D32 -1.04646 -0.00037 -0.03272 0.00000 -0.03272 -1.07918 D33 1.03781 -0.00015 -0.02681 0.00000 -0.02681 1.01100 D34 -1.07442 0.00137 -0.00251 0.00000 -0.00251 -1.07693 D35 1.05337 0.00007 -0.02961 0.00000 -0.02961 1.02376 D36 3.13765 0.00029 -0.02370 0.00000 -0.02370 3.11395 D37 -2.73961 0.00082 -0.19492 0.00000 -0.19492 -2.93453 D38 1.52284 -0.00099 -0.20553 0.00000 -0.20553 1.31732 D39 -0.68888 0.00041 -0.20137 0.00000 -0.20137 -0.89025 Item Value Threshold Converged? Maximum Force 0.012980 0.000002 NO RMS Force 0.001847 0.000001 NO Maximum Displacement 0.171801 0.000006 NO RMS Displacement 0.036541 0.000004 NO Predicted change in Energy=-7.738599D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.644980 -1.377323 0.005382 2 6 0 -0.148154 -0.677649 1.258328 3 1 0 -0.523995 -1.263180 2.108216 4 1 0 0.948501 -0.724442 1.233563 5 6 0 -0.128256 -2.791635 0.015315 6 1 0 -0.488790 -3.298963 0.910412 7 1 0 -0.494278 -3.302895 -0.874650 8 1 0 0.962609 -2.772438 0.008025 9 6 0 -0.138174 -0.658827 -1.223114 10 1 0 -0.514329 -1.180374 -2.102634 11 1 0 -0.498772 0.366785 -1.195594 12 1 0 0.952886 -0.675980 -1.215758 13 6 0 -2.160867 -1.384704 -0.001840 14 1 0 -2.508095 -0.354412 0.030584 15 1 0 -2.494778 -1.879765 -0.913340 16 1 0 -2.507306 -1.930763 0.875490 17 8 0 -0.656897 0.612200 1.205351 18 1 0 -0.232200 1.169362 1.872542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.518636 0.000000 3 H 2.109402 1.098368 0.000000 4 H 2.115151 1.097933 1.795411 0.000000 5 C 1.505783 2.452430 2.621644 2.629985 0.000000 6 H 2.129829 2.666151 2.362284 2.966208 1.090213 7 H 2.122497 3.400193 3.613698 3.629682 1.089677 8 H 2.128543 2.680521 2.983061 2.386719 1.091058 9 C 1.510725 2.481534 3.407618 2.687085 2.466308 10 H 2.121223 3.418023 4.211675 3.671233 2.689038 11 H 2.122648 2.689890 3.684099 3.030871 3.402823 12 H 2.129845 2.708024 3.684397 2.449804 2.675894 13 C 1.515922 2.477693 2.673285 3.410328 2.472096 14 H 2.125601 2.679768 3.013149 3.678605 3.406453 15 H 2.125617 3.415826 3.659777 4.219020 2.700802 16 H 2.128766 2.698603 2.428746 3.677776 2.672243 17 O 2.323418 1.387565 2.085636 2.089189 3.644412 18 H 3.184695 1.948275 2.461290 2.321389 4.376025 6 7 8 9 10 6 H 0.000000 7 H 1.785075 0.000000 8 H 1.788320 1.784101 0.000000 9 C 3.412503 2.690601 2.682308 0.000000 10 H 3.683411 2.452232 3.028348 1.089522 0.000000 11 H 4.227655 3.683691 3.665932 1.087506 1.793507 12 H 3.671385 3.018496 2.427525 1.091220 1.787087 13 C 2.700450 2.686777 3.417895 2.471780 2.676971 14 H 3.677236 3.683539 4.230029 2.698324 3.034458 15 H 3.060095 2.455360 3.687723 2.672121 2.413658 16 H 2.438769 2.999670 3.674401 3.410974 3.661184 17 O 3.925868 4.436307 3.938549 2.789628 3.765157 18 H 4.577932 5.255172 4.521259 3.596415 4.626325 11 12 13 14 15 11 H 0.000000 12 H 1.787478 0.000000 13 C 2.693571 3.416335 0.000000 14 H 2.461913 3.692582 1.087713 0.000000 15 H 3.018393 3.664279 1.089686 1.793843 0.000000 16 H 3.688134 4.233288 1.089912 1.788505 1.789601 17 O 2.418629 3.180028 2.776123 2.396111 3.751872 18 H 3.182554 3.787785 3.708951 3.300666 4.709308 16 17 18 16 H 0.000000 17 O 3.162196 0.000000 18 H 3.972531 0.967441 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): 4.5691971 2.7390923 2.7281478 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 286.0603320759 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000102 0.000007 0.000190 Rot= 1.000000 -0.000021 0.000013 -0.000014 Ang= 0.00 deg. B after Tr= 0.012013 -0.000973 -0.025569 Rot= 0.999993 0.002964 -0.001215 0.001691 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393223027 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -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 7 -0.000793105 -0.001621789 -0.000600575 2 6 0.000031110 0.001170932 0.000736725 3 1 -0.000026322 0.000196912 -0.000347279 4 1 -0.000577804 0.000145282 -0.000342511 5 6 0.000668921 -0.000053193 0.000057813 6 1 -0.000252636 -0.000183764 0.000000178 7 1 -0.000128213 -0.000081440 0.000032558 8 1 -0.000317925 -0.000133137 -0.000041974 9 6 0.000266108 0.000395762 0.000172823 10 1 0.000013454 0.000172498 -0.000301876 11 1 0.000098785 0.000132157 -0.000212822 12 1 -0.000437834 -0.000093446 0.000104503 13 6 0.002163507 0.000407707 -0.000235250 14 1 -0.000432891 -0.000141310 0.000138710 15 1 -0.000248171 -0.000093758 0.000153935 16 1 -0.000508350 -0.000115749 0.000064663 17 8 0.000557546 -0.000330962 0.000843797 18 1 -0.000076182 0.000227299 -0.000223416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163507 RMS 0.000513954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169918 RMS 0.000312035 Search for a local minimum. Step number 23 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 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 22 21 23 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00752 0.00000 0.00013 0.00245 0.00363 Eigenvalues --- 0.00924 0.04331 0.04629 0.05146 0.05629 Eigenvalues --- 0.05836 0.05899 0.05934 0.05953 0.06285 Eigenvalues --- 0.06620 0.07779 0.10635 0.12270 0.13632 Eigenvalues --- 0.14662 0.15647 0.15730 0.15974 0.16018 Eigenvalues --- 0.16022 0.16099 0.16290 0.16368 0.19583 Eigenvalues --- 0.22140 0.28549 0.30177 0.31746 0.32795 Eigenvalues --- 0.33941 0.34332 0.34433 0.34712 0.34784 Eigenvalues --- 0.34799 0.34826 0.34851 0.35167 0.35355 Eigenvalues --- 0.46534 0.54189 1.79875 RFO step: Lambda=-7.52273162D-03 EMin=-7.52272267D-03 I= 1 Eig= -7.52D-03 Dot1= -9.35D-07 I= 1 Stepn= -1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.35D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.72D-06. Quartic linear search produced a step of -0.00047. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02191739 RMS(Int)= 0.00026070 Iteration 2 RMS(Cart)= 0.00032992 RMS(Int)= 0.00006484 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86981 0.00117 0.00000 -0.01840 -0.01840 2.85141 R2 2.84552 0.00041 0.00000 0.00713 0.00713 2.85265 R3 2.85486 0.00046 0.00000 0.01001 0.01001 2.86486 R4 2.86468 -0.00098 0.00000 -0.02150 -0.02150 2.84318 R5 2.07561 -0.00036 0.00000 0.00384 0.00384 2.07946 R6 2.07479 -0.00058 0.00000 -0.00051 -0.00051 2.07429 R7 2.62212 -0.00030 0.00000 -0.00289 -0.00289 2.61923 R8 2.06020 0.00017 0.00000 0.00306 0.00306 2.06326 R9 2.05919 0.00005 0.00000 0.00140 0.00140 2.06059 R10 2.06180 -0.00032 0.00000 -0.00686 -0.00686 2.05495 R11 2.05890 0.00016 0.00000 0.00236 0.00236 2.06126 R12 2.05509 0.00009 0.00000 0.00080 0.00080 2.05589 R13 2.06211 -0.00044 0.00000 -0.00718 -0.00718 2.05493 R14 2.05548 0.00001 0.00000 -0.00273 -0.00273 2.05275 R15 2.05921 -0.00001 0.00000 -0.00083 -0.00083 2.05838 R16 2.05963 0.00027 0.00000 0.00436 0.00436 2.06400 R17 1.82820 -0.00006 0.00000 -0.00007 -0.00007 1.82813 A1 1.89128 0.00028 0.00000 -0.00029 -0.00030 1.89098 A2 1.91989 -0.00039 0.00000 -0.00610 -0.00609 1.91379 A3 1.91062 0.00005 0.00000 0.00497 0.00497 1.91558 A4 1.91447 0.00020 0.00000 0.00082 0.00082 1.91529 A5 1.91624 -0.00028 0.00000 0.00172 0.00172 1.91795 A6 1.91124 0.00014 0.00000 -0.00110 -0.00109 1.91015 A7 1.85547 -0.00024 0.00000 0.00447 0.00464 1.86011 A8 1.86348 -0.00058 0.00000 -0.00155 -0.00168 1.86180 A9 1.85129 0.00110 0.00000 -0.03796 -0.03803 1.81327 A10 1.91401 0.00030 0.00000 0.00568 0.00556 1.91957 A11 1.98191 -0.00029 0.00000 0.02245 0.02237 2.00428 A12 1.98775 -0.00029 0.00000 0.00369 0.00330 1.99105 A13 1.90605 0.00000 0.00000 -0.00030 -0.00032 1.90573 A14 1.89656 -0.00006 0.00000 -0.00440 -0.00442 1.89214 A15 1.90343 0.00024 0.00000 -0.00230 -0.00230 1.90112 A16 1.91892 -0.00014 0.00000 -0.01565 -0.01570 1.90322 A17 1.92231 0.00000 0.00000 0.01167 0.01167 1.93398 A18 1.91627 -0.00005 0.00000 0.01079 0.01080 1.92706 A19 1.88910 0.00043 0.00000 0.00058 0.00058 1.88968 A20 1.89306 0.00035 0.00000 0.00759 0.00759 1.90065 A21 1.89913 -0.00035 0.00000 -0.00707 -0.00706 1.89207 A22 1.93628 -0.00031 0.00000 -0.00262 -0.00263 1.93365 A23 1.92103 -0.00006 0.00000 0.00309 0.00308 1.92411 A24 1.92430 -0.00005 0.00000 -0.00159 -0.00158 1.92272 A25 1.89069 0.00056 0.00000 0.00482 0.00481 1.89550 A26 1.88874 0.00020 0.00000 -0.00305 -0.00305 1.88569 A27 1.89279 0.00048 0.00000 0.00790 0.00791 1.90069 A28 1.93633 -0.00028 0.00000 0.01283 0.01281 1.94914 A29 1.92741 -0.00049 0.00000 -0.01223 -0.01224 1.91517 A30 1.92656 -0.00043 0.00000 -0.00985 -0.00984 1.91673 A31 1.92631 0.00052 0.00000 0.00030 0.00030 1.92661 D1 -1.01982 0.00019 0.00000 0.01988 0.01990 -0.99992 D2 1.02265 0.00014 0.00000 0.02785 0.02776 1.05041 D3 -3.13469 0.00008 0.00000 0.01110 0.01117 -3.12352 D4 -3.11264 0.00001 0.00000 0.02267 0.02268 -3.08996 D5 -1.07017 -0.00004 0.00000 0.03064 0.03054 -1.03963 D6 1.05567 -0.00010 0.00000 0.01389 0.01395 1.06962 D7 1.06969 0.00005 0.00000 0.02469 0.02472 1.09441 D8 3.11217 -0.00001 0.00000 0.03266 0.03257 -3.13844 D9 -1.04518 -0.00006 0.00000 0.01592 0.01599 -1.02920 D10 1.03384 0.00022 0.00000 0.01648 0.01647 1.05030 D11 3.12707 0.00002 0.00000 -0.00529 -0.00528 3.12180 D12 -1.06764 0.00007 0.00000 0.00382 0.00382 -1.06382 D13 3.13005 0.00002 0.00000 0.00938 0.00936 3.13941 D14 -1.05990 -0.00018 0.00000 -0.01239 -0.01238 -1.07228 D15 1.02857 -0.00012 0.00000 -0.00328 -0.00329 1.02528 D16 -1.05215 0.00015 0.00000 0.00962 0.00961 -1.04254 D17 1.04109 -0.00005 0.00000 -0.01215 -0.01214 1.02895 D18 3.12956 0.00000 0.00000 -0.00304 -0.00304 3.12651 D19 -3.13695 0.00010 0.00000 -0.02473 -0.02474 3.12150 D20 -1.03474 0.00018 0.00000 -0.02315 -0.02315 -1.05789 D21 1.05887 0.00012 0.00000 -0.02474 -0.02474 1.03413 D22 1.06754 -0.00013 0.00000 -0.02115 -0.02115 1.04639 D23 -3.11343 -0.00004 0.00000 -0.01957 -0.01956 -3.13300 D24 -1.01982 -0.00010 0.00000 -0.02115 -0.02116 -1.04098 D25 -1.03648 0.00000 0.00000 -0.02309 -0.02309 -1.05957 D26 1.06573 0.00009 0.00000 -0.02151 -0.02150 1.04423 D27 -3.12384 0.00003 0.00000 -0.02310 -0.02310 3.13625 D28 1.02919 -0.00023 0.00000 -0.01178 -0.01179 1.01740 D29 3.12988 -0.00013 0.00000 0.00463 0.00464 3.13452 D30 -1.06312 -0.00024 0.00000 -0.00441 -0.00441 -1.06754 D31 3.10331 -0.00003 0.00000 -0.00809 -0.00809 3.09522 D32 -1.07918 0.00008 0.00000 0.00832 0.00834 -1.07085 D33 1.01100 -0.00004 0.00000 -0.00072 -0.00072 1.01028 D34 -1.07693 0.00014 0.00000 -0.00670 -0.00670 -1.08363 D35 1.02376 0.00024 0.00000 0.00972 0.00973 1.03349 D36 3.11395 0.00012 0.00000 0.00068 0.00067 3.11462 D37 -2.93453 0.00022 0.00000 0.00240 0.00223 -2.93230 D38 1.31732 -0.00002 0.00000 0.00879 0.00904 1.32636 D39 -0.89025 0.00006 0.00000 -0.02196 -0.02204 -0.91229 Item Value Threshold Converged? Maximum Force 0.001170 0.000002 NO RMS Force 0.000312 0.000001 NO Maximum Displacement 0.084447 0.000006 NO RMS Displacement 0.021974 0.000004 NO Predicted change in Energy=-6.055683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.644783 -1.376788 0.014473 2 6 0 -0.140954 -0.688170 1.258958 3 1 0 -0.495362 -1.284594 2.113098 4 1 0 0.955369 -0.715025 1.211827 5 6 0 -0.132648 -2.796815 0.016815 6 1 0 -0.504714 -3.311058 0.905194 7 1 0 -0.512813 -3.301498 -0.871880 8 1 0 0.954606 -2.779656 0.007327 9 6 0 -0.132588 -0.649823 -1.213328 10 1 0 -0.492257 -1.177148 -2.097831 11 1 0 -0.502121 0.373291 -1.196822 12 1 0 0.954511 -0.656185 -1.187584 13 6 0 -2.149305 -1.375255 0.006149 14 1 0 -2.495066 -0.346519 0.052318 15 1 0 -2.482138 -1.871084 -0.904805 16 1 0 -2.508522 -1.924532 0.879191 17 8 0 -0.679511 0.586215 1.175324 18 1 0 -0.267579 1.169643 1.827855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508901 0.000000 3 H 2.105957 1.100400 0.000000 4 H 2.105249 1.097665 1.800367 0.000000 5 C 1.509558 2.447319 2.610130 2.635466 0.000000 6 H 2.134104 2.671518 2.359169 2.994203 1.091831 7 H 2.123098 3.392378 3.602541 3.631423 1.090417 8 H 2.127471 2.672293 2.961738 2.390298 1.087430 9 C 1.516020 2.472598 3.405826 2.658812 2.474435 10 H 2.127192 3.410359 4.212301 3.641842 2.687819 11 H 2.133158 2.699629 3.701918 3.018327 3.414528 12 H 2.126488 2.680790 3.659444 2.400132 2.686036 13 C 1.504546 2.464769 2.680109 3.395374 2.467358 14 H 2.118121 2.667311 3.020863 3.658656 3.403856 15 H 2.113119 3.400337 3.660463 4.199173 2.688209 16 H 2.126331 2.697812 2.446398 3.684033 2.673827 17 O 2.280825 1.386036 2.100775 2.089831 3.617471 18 H 3.148801 1.947087 2.481235 2.329606 4.362437 6 7 8 9 10 6 H 0.000000 7 H 1.777117 0.000000 8 H 1.793925 1.788475 0.000000 9 C 3.421810 2.700470 2.684806 0.000000 10 H 3.684004 2.452803 3.015482 1.090770 0.000000 11 H 4.241804 3.689143 3.676017 1.087928 1.793258 12 H 3.682038 3.041445 2.436584 1.087423 1.786922 13 C 2.694494 2.675716 3.406847 2.465872 2.685477 14 H 3.671156 3.676325 4.221661 2.697250 3.053577 15 H 3.042996 2.434216 3.669972 2.665904 2.421669 16 H 2.436879 2.990842 3.672144 3.413002 3.672406 17 O 3.910531 4.396947 3.919648 2.744553 3.722641 18 H 4.580853 5.228748 4.517192 3.546473 4.579183 11 12 13 14 15 11 H 0.000000 12 H 1.783727 0.000000 13 C 2.686590 3.402313 0.000000 14 H 2.459738 3.678700 1.086268 0.000000 15 H 3.007151 3.656022 1.089248 1.800152 0.000000 16 H 3.689914 4.227631 1.092220 1.781579 1.784991 17 O 2.388279 3.130003 2.715626 2.329673 3.689812 18 H 3.136535 3.730954 3.651850 3.226915 4.649486 16 17 18 16 H 0.000000 17 O 3.120389 0.000000 18 H 3.936459 0.967405 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): 4.5860351 2.7837822 2.7731590 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 287.2059783357 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= 4.58D-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= -0.003680 -0.005052 -0.001505 Rot= 1.000000 0.000297 0.000727 -0.000536 Ang= 0.11 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392546499 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0095 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 7 0.004127117 -0.007035941 -0.004662473 2 6 -0.001108405 0.001603606 -0.002536479 3 1 -0.000089621 0.002669013 -0.000421536 4 1 -0.000369076 0.000409696 0.001149407 5 6 -0.004482456 0.000203450 -0.001047393 6 1 0.001072287 0.001029028 -0.000009732 7 1 0.001295562 0.000236107 -0.000280426 8 1 0.001784857 -0.000819748 -0.000026956 9 6 -0.002146524 -0.001401344 -0.000194263 10 1 0.000343465 0.000221218 0.000593733 11 1 -0.000155688 -0.000725949 0.000574205 12 1 0.002096942 -0.000236493 -0.000477955 13 6 -0.003276579 -0.002395473 0.001541143 14 1 -0.000808314 0.000326431 -0.001289186 15 1 -0.001031445 0.000792407 -0.000430634 16 1 0.000675765 0.000155455 -0.000625219 17 8 0.002594783 0.004170008 0.008091666 18 1 -0.000522671 0.000798528 0.000052099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008091666 RMS 0.002210150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015083890 RMS 0.002362238 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 22 21 24 23 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99928. Iteration 1 RMS(Cart)= 0.02200810 RMS(Int)= 0.00025348 Iteration 2 RMS(Cart)= 0.00032819 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85141 0.00980 0.01838 0.00000 0.01838 2.86979 R2 2.85265 -0.00072 -0.00713 0.00000 -0.00713 2.84552 R3 2.86486 -0.00138 -0.01000 0.00000 -0.01000 2.85486 R4 2.84318 0.00444 0.02148 0.00000 0.02148 2.86466 R5 2.07946 -0.00175 -0.00384 0.00000 -0.00384 2.07562 R6 2.07429 -0.00043 0.00051 0.00000 0.00051 2.07479 R7 2.61923 0.00327 0.00289 0.00000 0.00289 2.62212 R8 2.06326 -0.00086 -0.00306 0.00000 -0.00306 2.06021 R9 2.06059 -0.00033 -0.00140 0.00000 -0.00140 2.05919 R10 2.05495 0.00177 0.00685 0.00000 0.00685 2.06180 R11 2.06126 -0.00070 -0.00236 0.00000 -0.00236 2.05890 R12 2.05589 -0.00062 -0.00080 0.00000 -0.00080 2.05509 R13 2.05493 0.00209 0.00717 0.00000 0.00717 2.06210 R14 2.05275 0.00051 0.00273 0.00000 0.00273 2.05548 R15 2.05838 0.00031 0.00083 0.00000 0.00083 2.05921 R16 2.06400 -0.00080 -0.00436 0.00000 -0.00436 2.05964 R17 1.82813 0.00029 0.00007 0.00000 0.00007 1.82820 A1 1.89098 0.00023 0.00030 0.00000 0.00030 1.89128 A2 1.91379 0.00037 0.00609 0.00000 0.00609 1.91988 A3 1.91558 0.00014 -0.00496 0.00000 -0.00496 1.91062 A4 1.91529 -0.00062 -0.00081 0.00000 -0.00081 1.91447 A5 1.91795 -0.00040 -0.00171 0.00000 -0.00171 1.91624 A6 1.91015 0.00027 0.00109 0.00000 0.00109 1.91124 A7 1.86011 -0.00276 -0.00463 0.00000 -0.00463 1.85547 A8 1.86180 -0.00259 0.00168 0.00000 0.00168 1.86348 A9 1.81327 0.01508 0.03800 0.00000 0.03800 1.85126 A10 1.91957 0.00103 -0.00555 0.00000 -0.00555 1.91402 A11 2.00428 -0.00555 -0.02235 0.00000 -0.02235 1.98193 A12 1.99105 -0.00414 -0.00330 0.00000 -0.00330 1.98775 A13 1.90573 -0.00067 0.00032 0.00000 0.00032 1.90605 A14 1.89214 0.00056 0.00442 0.00000 0.00442 1.89655 A15 1.90112 0.00098 0.00230 0.00000 0.00230 1.90342 A16 1.90322 0.00069 0.01569 0.00000 0.01569 1.91891 A17 1.93398 -0.00058 -0.01166 0.00000 -0.01166 1.92231 A18 1.92706 -0.00097 -0.01079 0.00000 -0.01079 1.91627 A19 1.88968 -0.00004 -0.00058 0.00000 -0.00058 1.88910 A20 1.90065 -0.00109 -0.00759 0.00000 -0.00759 1.89307 A21 1.89207 0.00070 0.00705 0.00000 0.00705 1.89912 A22 1.93365 0.00042 0.00263 0.00000 0.00263 1.93628 A23 1.92411 -0.00033 -0.00308 0.00000 -0.00308 1.92103 A24 1.92272 0.00032 0.00158 0.00000 0.00158 1.92430 A25 1.89550 0.00084 -0.00481 0.00000 -0.00481 1.89069 A26 1.88569 0.00126 0.00305 0.00000 0.00305 1.88874 A27 1.90069 -0.00080 -0.00790 0.00000 -0.00790 1.89279 A28 1.94914 -0.00148 -0.01280 0.00000 -0.01280 1.93634 A29 1.91517 0.00029 0.01223 0.00000 0.01223 1.92740 A30 1.91673 -0.00008 0.00983 0.00000 0.00983 1.92656 A31 1.92661 0.00162 -0.00030 0.00000 -0.00030 1.92631 D1 -0.99992 0.00030 -0.01989 0.00000 -0.01989 -1.01981 D2 1.05041 -0.00114 -0.02774 0.00000 -0.02774 1.02267 D3 -3.12352 0.00040 -0.01116 0.00000 -0.01116 -3.13469 D4 -3.08996 0.00070 -0.02267 0.00000 -0.02267 -3.11263 D5 -1.03963 -0.00075 -0.03052 0.00000 -0.03052 -1.07015 D6 1.06962 0.00079 -0.01394 0.00000 -0.01394 1.05568 D7 1.09441 0.00005 -0.02470 0.00000 -0.02470 1.06971 D8 -3.13844 -0.00140 -0.03255 0.00000 -0.03255 3.11219 D9 -1.02920 0.00014 -0.01597 0.00000 -0.01597 -1.04517 D10 1.05030 -0.00046 -0.01645 0.00000 -0.01645 1.03385 D11 3.12180 0.00032 0.00527 0.00000 0.00527 3.12707 D12 -1.06382 0.00005 -0.00382 0.00000 -0.00382 -1.06764 D13 3.13941 -0.00023 -0.00936 0.00000 -0.00936 3.13005 D14 -1.07228 0.00054 0.01237 0.00000 0.01237 -1.05991 D15 1.02528 0.00028 0.00328 0.00000 0.00328 1.02856 D16 -1.04254 -0.00054 -0.00960 0.00000 -0.00960 -1.05214 D17 1.02895 0.00023 0.01213 0.00000 0.01213 1.04108 D18 3.12651 -0.00003 0.00304 0.00000 0.00304 3.12955 D19 3.12150 -0.00004 0.02472 0.00000 0.02472 -3.13697 D20 -1.05789 -0.00020 0.02313 0.00000 0.02313 -1.03476 D21 1.03413 -0.00003 0.02473 0.00000 0.02473 1.05885 D22 1.04639 -0.00018 0.02114 0.00000 0.02114 1.06753 D23 -3.13300 -0.00033 0.01955 0.00000 0.01955 -3.11345 D24 -1.04098 -0.00016 0.02114 0.00000 0.02114 -1.01984 D25 -1.05957 0.00053 0.02308 0.00000 0.02308 -1.03649 D26 1.04423 0.00037 0.02149 0.00000 0.02149 1.06572 D27 3.13625 0.00054 0.02308 0.00000 0.02308 -3.12386 D28 1.01740 0.00054 0.01178 0.00000 0.01178 1.02918 D29 3.13452 -0.00001 -0.00463 0.00000 -0.00463 3.12988 D30 -1.06754 0.00017 0.00441 0.00000 0.00441 -1.06313 D31 3.09522 0.00067 0.00809 0.00000 0.00809 3.10330 D32 -1.07085 0.00012 -0.00833 0.00000 -0.00833 -1.07918 D33 1.01028 0.00030 0.00072 0.00000 0.00072 1.01100 D34 -1.08363 -0.00016 0.00670 0.00000 0.00670 -1.07693 D35 1.03349 -0.00072 -0.00972 0.00000 -0.00972 1.02377 D36 3.11462 -0.00054 -0.00067 0.00000 -0.00067 3.11395 D37 -2.93230 -0.00034 -0.00223 0.00000 -0.00223 -2.93453 D38 1.32636 -0.00380 -0.00904 0.00000 -0.00904 1.31732 D39 -0.91229 0.00380 0.02203 0.00000 0.02203 -0.89026 Item Value Threshold Converged? Maximum Force 0.015084 0.000002 NO RMS Force 0.002362 0.000001 NO Maximum Displacement 0.084386 0.000006 NO RMS Displacement 0.021958 0.000004 NO Predicted change in Energy=-1.134114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.644980 -1.377323 0.005388 2 6 0 -0.148149 -0.677657 1.258329 3 1 0 -0.523975 -1.263195 2.108220 4 1 0 0.948506 -0.724435 1.233547 5 6 0 -0.128259 -2.791639 0.015317 6 1 0 -0.488802 -3.298972 0.910408 7 1 0 -0.494291 -3.302894 -0.874648 8 1 0 0.962603 -2.772443 0.008025 9 6 0 -0.138170 -0.658820 -1.223107 10 1 0 -0.514313 -1.180372 -2.102630 11 1 0 -0.498774 0.366790 -1.195595 12 1 0 0.952887 -0.675966 -1.215737 13 6 0 -2.160859 -1.384698 -0.001834 14 1 0 -2.508086 -0.354407 0.030600 15 1 0 -2.494769 -1.879759 -0.913335 16 1 0 -2.507307 -1.930759 0.875492 17 8 0 -0.656914 0.612182 1.205329 18 1 0 -0.232225 1.169363 1.872510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.518629 0.000000 3 H 2.109400 1.098369 0.000000 4 H 2.115144 1.097932 1.795415 0.000000 5 C 1.505785 2.452427 2.621636 2.629989 0.000000 6 H 2.129833 2.666155 2.362282 2.966228 1.090214 7 H 2.122497 3.400187 3.613690 3.629683 1.089678 8 H 2.128542 2.680515 2.983046 2.386722 1.091055 9 C 1.510729 2.481527 3.407616 2.687065 2.466314 10 H 2.121228 3.418018 4.211676 3.671212 2.689037 11 H 2.122655 2.689897 3.684111 3.030862 3.402832 12 H 2.129843 2.708005 3.684379 2.449768 2.675901 13 C 1.515914 2.477684 2.673290 3.410317 2.472092 14 H 2.125595 2.679759 3.013154 3.678591 3.406451 15 H 2.125608 3.415815 3.659777 4.219006 2.700793 16 H 2.128764 2.698603 2.428758 3.677780 2.672244 17 O 2.323388 1.387564 2.085647 2.089190 3.644393 18 H 3.184670 1.948274 2.461304 2.321395 4.376016 6 7 8 9 10 6 H 0.000000 7 H 1.785069 0.000000 8 H 1.788324 1.784105 0.000000 9 C 3.412510 2.690608 2.682310 0.000000 10 H 3.683411 2.452232 3.028339 1.089523 0.000000 11 H 4.227665 3.683695 3.665939 1.087506 1.793506 12 H 3.671392 3.018513 2.427531 1.091217 1.787087 13 C 2.700445 2.686769 3.417887 2.471775 2.676977 14 H 3.677232 3.683533 4.230023 2.698323 3.034472 15 H 3.060082 2.455345 3.687710 2.672116 2.413664 16 H 2.438768 2.999663 3.674399 3.410976 3.661192 17 O 3.925858 4.436279 3.938535 2.789595 3.765127 18 H 4.577935 5.255154 4.521256 3.596379 4.626291 11 12 13 14 15 11 H 0.000000 12 H 1.787475 0.000000 13 C 2.693566 3.416325 0.000000 14 H 2.461912 3.692572 1.087712 0.000000 15 H 3.018385 3.664273 1.089685 1.793847 0.000000 16 H 3.688135 4.233284 1.089914 1.788500 1.789598 17 O 2.418607 3.179992 2.776080 2.396064 3.751828 18 H 3.182521 3.787744 3.708911 3.300614 4.709265 16 17 18 16 H 0.000000 17 O 3.162167 0.000000 18 H 3.972506 0.967441 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): 4.5692088 2.7391232 2.7281803 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 286.0611361757 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= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000003 -0.000004 -0.000001 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. B after Tr= 0.003685 0.005043 0.001502 Rot= 1.000000 -0.000297 -0.000726 0.000536 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393223027 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -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 7 -0.000789688 -0.001625440 -0.000603366 2 6 0.000030217 0.001171344 0.000734276 3 1 -0.000026320 0.000198698 -0.000347321 4 1 -0.000577651 0.000145469 -0.000341447 5 6 0.000665266 -0.000053040 0.000057017 6 1 -0.000251693 -0.000182877 0.000000150 7 1 -0.000127196 -0.000081190 0.000032353 8 1 -0.000316440 -0.000133624 -0.000041956 9 6 0.000264393 0.000394489 0.000172630 10 1 0.000013695 0.000172533 -0.000301222 11 1 0.000098601 0.000131551 -0.000212225 12 1 -0.000436039 -0.000093569 0.000104065 13 6 0.002159752 0.000405714 -0.000233912 14 1 -0.000433137 -0.000140940 0.000137701 15 1 -0.000248727 -0.000093108 0.000153526 16 1 -0.000507504 -0.000115540 0.000064146 17 8 0.000558971 -0.000328174 0.000848797 18 1 -0.000076500 0.000227704 -0.000223214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159752 RMS 0.000513672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175720 RMS 0.000312461 Search for a local minimum. Step number 25 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 4 5 6 7 8 10 9 11 12 14 13 16 15 18 17 19 22 21 24 23 25 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 0.00000 0.00224 0.00331 0.00426 Eigenvalues --- 0.04586 0.04957 0.05282 0.05622 0.05791 Eigenvalues --- 0.05845 0.05920 0.05945 0.06001 0.06464 Eigenvalues --- 0.07091 0.11445 0.12345 0.13586 0.14515 Eigenvalues --- 0.15424 0.15913 0.15969 0.15993 0.16023 Eigenvalues --- 0.16071 0.16117 0.16523 0.18799 0.24127 Eigenvalues --- 0.29560 0.30429 0.31739 0.33615 0.33940 Eigenvalues --- 0.34167 0.34517 0.34700 0.34767 0.34806 Eigenvalues --- 0.34833 0.34905 0.35156 0.35673 0.40844 Eigenvalues --- 0.50332 0.72851 5.22111 RFO step: Lambda=-6.57669950D-05 EMin=-6.57342125D-05 I= 1 Eig= -6.57D-05 Dot1= 1.73D-07 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.73D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 1.94D-06. Quartic linear search produced a step of -0.00130. Iteration 1 RMS(Cart)= 0.01501521 RMS(Int)= 0.00019390 Iteration 2 RMS(Cart)= 0.00020512 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86979 0.00118 0.00000 0.00154 0.00154 2.87133 R2 2.84552 0.00041 0.00000 0.00026 0.00026 2.84578 R3 2.85486 0.00046 0.00000 0.00064 0.00064 2.85550 R4 2.86466 -0.00097 0.00000 -0.00006 -0.00006 2.86460 R5 2.07562 -0.00037 0.00000 -0.00010 -0.00010 2.07552 R6 2.07479 -0.00058 0.00000 -0.00032 -0.00032 2.07447 R7 2.62212 -0.00029 0.00000 -0.00166 -0.00166 2.62046 R8 2.06021 0.00017 0.00000 0.00005 0.00005 2.06025 R9 2.05919 0.00005 0.00000 -0.00022 -0.00022 2.05897 R10 2.06180 -0.00032 0.00000 -0.00024 -0.00024 2.06156 R11 2.05890 0.00016 0.00000 0.00020 0.00020 2.05910 R12 2.05509 0.00009 0.00000 -0.00061 -0.00061 2.05448 R13 2.06210 -0.00043 0.00000 -0.00063 -0.00063 2.06148 R14 2.05548 0.00001 0.00000 0.00025 0.00025 2.05573 R15 2.05921 -0.00001 0.00000 -0.00069 -0.00069 2.05851 R16 2.05964 0.00027 0.00000 -0.00034 -0.00034 2.05929 R17 1.82820 -0.00006 0.00000 0.00110 0.00110 1.82930 A1 1.89128 0.00028 0.00000 -0.00068 -0.00068 1.89060 A2 1.91988 -0.00039 0.00000 0.00371 0.00371 1.92359 A3 1.91062 0.00005 0.00000 -0.00340 -0.00340 1.90723 A4 1.91447 0.00020 0.00000 0.00018 0.00018 1.91465 A5 1.91624 -0.00028 0.00000 0.00144 0.00144 1.91767 A6 1.91124 0.00014 0.00000 -0.00123 -0.00123 1.91001 A7 1.85547 -0.00024 0.00000 -0.00266 -0.00266 1.85282 A8 1.86348 -0.00058 0.00000 0.00186 0.00186 1.86534 A9 1.85126 0.00111 0.00000 -0.00180 -0.00180 1.84946 A10 1.91402 0.00030 0.00000 -0.00028 -0.00028 1.91374 A11 1.98193 -0.00029 0.00000 -0.00055 -0.00056 1.98137 A12 1.98775 -0.00029 0.00000 0.00311 0.00311 1.99086 A13 1.90605 0.00000 0.00000 -0.00022 -0.00022 1.90583 A14 1.89655 -0.00006 0.00000 0.00045 0.00045 1.89700 A15 1.90342 0.00024 0.00000 -0.00106 -0.00106 1.90236 A16 1.91891 -0.00014 0.00000 -0.00072 -0.00072 1.91820 A17 1.92231 0.00000 0.00000 0.00001 0.00001 1.92232 A18 1.91627 -0.00005 0.00000 0.00153 0.00153 1.91781 A19 1.88910 0.00043 0.00000 -0.00139 -0.00139 1.88772 A20 1.89307 0.00035 0.00000 0.00009 0.00009 1.89315 A21 1.89912 -0.00035 0.00000 0.00096 0.00096 1.90008 A22 1.93628 -0.00031 0.00000 -0.00198 -0.00198 1.93430 A23 1.92103 -0.00006 0.00000 0.00013 0.00013 1.92116 A24 1.92430 -0.00005 0.00000 0.00217 0.00217 1.92647 A25 1.89069 0.00056 0.00000 -0.00185 -0.00185 1.88885 A26 1.88874 0.00021 0.00000 0.00112 0.00112 1.88986 A27 1.89279 0.00048 0.00000 0.00110 0.00110 1.89390 A28 1.93634 -0.00029 0.00000 0.00117 0.00117 1.93750 A29 1.92740 -0.00049 0.00000 -0.00168 -0.00168 1.92572 A30 1.92656 -0.00043 0.00000 0.00016 0.00016 1.92672 A31 1.92631 0.00052 0.00000 0.00084 0.00084 1.92715 D1 -1.01981 0.00019 0.00000 -0.01940 -0.01940 -1.03921 D2 1.02267 0.00013 0.00000 -0.02012 -0.02012 1.00255 D3 -3.13469 0.00008 0.00000 -0.01647 -0.01647 3.13203 D4 -3.11263 0.00001 0.00000 -0.02140 -0.02140 -3.13403 D5 -1.07015 -0.00004 0.00000 -0.02212 -0.02212 -1.09227 D6 1.05568 -0.00010 0.00000 -0.01847 -0.01847 1.03721 D7 1.06971 0.00005 0.00000 -0.02005 -0.02005 1.04966 D8 3.11219 -0.00001 0.00000 -0.02077 -0.02077 3.09142 D9 -1.04517 -0.00006 0.00000 -0.01712 -0.01712 -1.06229 D10 1.03385 0.00022 0.00000 -0.00832 -0.00832 1.02553 D11 3.12707 0.00002 0.00000 -0.00905 -0.00905 3.11802 D12 -1.06764 0.00007 0.00000 -0.00755 -0.00755 -1.07519 D13 3.13005 0.00002 0.00000 -0.00412 -0.00412 3.12594 D14 -1.05991 -0.00018 0.00000 -0.00485 -0.00485 -1.06476 D15 1.02856 -0.00012 0.00000 -0.00335 -0.00335 1.02521 D16 -1.05214 0.00015 0.00000 -0.00463 -0.00463 -1.05677 D17 1.04108 -0.00005 0.00000 -0.00536 -0.00536 1.03572 D18 3.12955 0.00000 0.00000 -0.00386 -0.00386 3.12569 D19 -3.13697 0.00010 0.00000 0.03806 0.03806 -3.09891 D20 -1.03476 0.00018 0.00000 0.03493 0.03493 -0.99983 D21 1.05885 0.00012 0.00000 0.03815 0.03816 1.09701 D22 1.06753 -0.00013 0.00000 0.03652 0.03651 1.10404 D23 -3.11345 -0.00004 0.00000 0.03339 0.03339 -3.08006 D24 -1.01984 -0.00010 0.00000 0.03661 0.03661 -0.98323 D25 -1.03649 0.00000 0.00000 0.03541 0.03541 -1.00109 D26 1.06572 0.00009 0.00000 0.03228 0.03228 1.09799 D27 -3.12386 0.00003 0.00000 0.03550 0.03550 -3.08836 D28 1.02918 -0.00023 0.00000 -0.00380 -0.00379 1.02539 D29 3.12988 -0.00013 0.00000 -0.00281 -0.00281 3.12707 D30 -1.06313 -0.00024 0.00000 -0.00135 -0.00135 -1.06448 D31 3.10330 -0.00003 0.00000 -0.00582 -0.00582 3.09748 D32 -1.07918 0.00008 0.00000 -0.00484 -0.00484 -1.08402 D33 1.01100 -0.00004 0.00000 -0.00338 -0.00338 1.00762 D34 -1.07693 0.00014 0.00000 -0.00548 -0.00548 -1.08241 D35 1.02377 0.00024 0.00000 -0.00450 -0.00450 1.01927 D36 3.11395 0.00012 0.00000 -0.00304 -0.00304 3.11091 D37 -2.93453 0.00022 0.00000 0.00364 0.00364 -2.93089 D38 1.31732 -0.00002 0.00000 0.00830 0.00830 1.32563 D39 -0.89026 0.00006 0.00000 0.00647 0.00647 -0.88379 Item Value Threshold Converged? Maximum Force 0.001176 0.000002 NO RMS Force 0.000312 0.000001 NO Maximum Displacement 0.058129 0.000006 NO RMS Displacement 0.015013 0.000004 NO Predicted change in Energy=-6.872063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.643758 -1.377573 0.005185 2 6 0 -0.154121 -0.677554 1.261743 3 1 0 -0.549101 -1.256178 2.107605 4 1 0 0.941977 -0.737402 1.253327 5 6 0 -0.121122 -2.789857 0.015824 6 1 0 -0.476288 -3.296774 0.913329 7 1 0 -0.488757 -3.304888 -0.871157 8 1 0 0.969473 -2.765019 0.005122 9 6 0 -0.139878 -0.657182 -1.223824 10 1 0 -0.545073 -1.159391 -2.101827 11 1 0 -0.476183 0.375736 -1.179721 12 1 0 0.950028 -0.701595 -1.236718 13 6 0 -2.159574 -1.389072 -0.002863 14 1 0 -2.507788 -0.359162 0.035119 15 1 0 -2.492705 -1.880565 -0.916139 16 1 0 -2.506066 -1.938495 0.872120 17 8 0 -0.650392 0.615615 1.195947 18 1 0 -0.226546 1.174353 1.863209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519444 0.000000 3 H 2.108048 1.098316 0.000000 4 H 2.117128 1.097762 1.795058 0.000000 5 C 1.505924 2.452597 2.628856 2.621863 0.000000 6 H 2.129813 2.661860 2.365508 2.945752 1.090240 7 H 2.122862 3.400607 3.615781 3.626626 1.089562 8 H 2.127796 2.683108 3.000517 2.381177 1.090930 9 C 1.511066 2.485691 3.409498 2.704278 2.466856 10 H 2.120576 3.420324 4.210547 3.694110 2.706030 11 H 2.122775 2.678412 3.670827 3.028197 3.402407 12 H 2.130592 2.731672 3.706676 2.490316 2.660274 13 C 1.515881 2.475344 2.658074 3.409150 2.473425 14 H 2.124304 2.673150 2.989363 3.678039 3.406585 15 H 2.126134 3.414584 3.648353 4.220242 2.705508 16 H 2.129413 2.696929 2.412818 3.671095 2.673203 17 O 2.321801 1.386687 2.084464 2.090356 3.642809 18 H 3.184124 1.948477 2.463991 2.322113 4.374804 6 7 8 9 10 6 H 0.000000 7 H 1.784548 0.000000 8 H 1.788247 1.784869 0.000000 9 C 3.412922 2.693778 2.680288 0.000000 10 H 3.696526 2.474041 3.051413 1.089628 0.000000 11 H 4.227078 3.693557 3.654875 1.087182 1.792105 12 H 3.659512 2.996810 2.408373 1.090886 1.786986 13 C 2.704105 2.686246 3.418220 2.470947 2.658010 14 H 3.678017 3.684444 4.228521 2.698287 3.009843 15 H 3.068964 2.458969 3.690211 2.669669 2.391489 16 H 2.442666 2.995927 3.676166 3.410804 3.646485 17 O 3.926445 4.435019 3.933283 2.781354 3.746606 18 H 4.577730 5.254437 4.516813 3.590516 4.611869 11 12 13 14 15 11 H 0.000000 12 H 1.788287 0.000000 13 C 2.708015 3.415355 0.000000 14 H 2.478574 3.700179 1.087846 0.000000 15 H 3.037553 3.653101 1.089318 1.794375 0.000000 16 H 3.699478 4.233403 1.089732 1.787418 1.789246 17 O 2.394095 3.195974 2.780925 2.397422 3.753124 18 H 3.155873 3.809601 3.713485 3.301159 4.710921 16 17 18 16 H 0.000000 17 O 3.173620 0.000000 18 H 3.983502 0.968025 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): 4.5669599 2.7413312 2.7289558 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 286.0846305948 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= 4.61D-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= 0.001134 0.000815 -0.004325 Rot= 1.000000 0.000538 -0.000045 -0.000234 Ang= 0.07 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393183784 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -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 7 -0.000830557 -0.001940102 -0.000469328 2 6 -0.000155325 0.000573648 0.000232498 3 1 0.000185236 0.000155434 -0.000231402 4 1 -0.000451478 0.000450762 -0.000560776 5 6 0.000343376 0.000085752 0.000136065 6 1 -0.000273207 -0.000194033 0.000026349 7 1 -0.000060952 -0.000087022 -0.000109906 8 1 -0.000292629 -0.000261600 -0.000099010 9 6 0.000067684 0.000051346 0.000148784 10 1 0.000296704 0.000026671 -0.000267142 11 1 0.000022379 0.000287286 -0.000148456 12 1 -0.000234309 0.000111986 0.000282176 13 6 0.002187262 0.000759320 -0.000045092 14 1 -0.000536246 -0.000173225 -0.000081814 15 1 -0.000327764 -0.000152549 -0.000013768 16 1 -0.000427023 -0.000290154 0.000157813 17 8 0.000823276 0.000704256 0.001661649 18 1 -0.000336426 -0.000107777 -0.000618639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187262 RMS 0.000566864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014866 RMS 0.000412968 Search for a local minimum. Step number 26 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 10 9 11 12 14 13 16 15 18 17 19 22 21 24 23 25 26 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00221 0.00317 0.00332 0.00564 Eigenvalues --- 0.04579 0.05050 0.05388 0.05653 0.05677 Eigenvalues --- 0.05845 0.05921 0.05956 0.06002 0.06476 Eigenvalues --- 0.07102 0.11603 0.12443 0.13579 0.14367 Eigenvalues --- 0.14623 0.15902 0.15994 0.16014 0.16025 Eigenvalues --- 0.16067 0.16093 0.16412 0.17890 0.19105 Eigenvalues --- 0.26411 0.30290 0.31773 0.32915 0.33963 Eigenvalues --- 0.34215 0.34683 0.34732 0.34770 0.34794 Eigenvalues --- 0.34828 0.34915 0.35149 0.35846 0.36091 Eigenvalues --- 0.48351 0.54073 2.48739 Eigenvalue 1 is 2.04D-07 Eigenvector: D39 D38 D37 D10 D12 1 0.58454 0.56688 0.55914 -0.06033 -0.05007 D16 D13 D11 D18 D15 1 -0.04927 -0.04544 -0.04361 -0.03901 -0.03518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-2.15957365D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.00122 1.00122 Iteration 1 RMS(Cart)= 0.03269108 RMS(Int)= 0.00855542 Iteration 2 RMS(Cart)= 0.00749567 RMS(Int)= 0.00019186 Iteration 3 RMS(Cart)= 0.00018153 RMS(Int)= 0.00000385 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87133 0.00124 -0.00154 -0.00216 -0.00370 2.86763 R2 2.84578 0.00033 -0.00026 -0.00074 -0.00101 2.84478 R3 2.85550 0.00027 -0.00064 -0.00256 -0.00320 2.85230 R4 2.86460 -0.00090 0.00006 0.00494 0.00500 2.86960 R5 2.07552 -0.00033 0.00010 0.00096 0.00106 2.07658 R6 2.07447 -0.00047 0.00032 -0.00018 0.00014 2.07461 R7 2.62046 0.00033 0.00166 0.00136 0.00302 2.62348 R8 2.06025 0.00020 -0.00005 -0.00097 -0.00102 2.05923 R9 2.05897 0.00015 0.00022 -0.00077 -0.00055 2.05842 R10 2.06156 -0.00030 0.00024 0.00174 0.00198 2.06354 R11 2.05910 0.00009 -0.00020 -0.00051 -0.00071 2.05839 R12 2.05448 0.00026 0.00061 -0.00069 -0.00008 2.05440 R13 2.06148 -0.00024 0.00063 0.00113 0.00175 2.06323 R14 2.05573 0.00000 -0.00025 0.00086 0.00061 2.05634 R15 2.05851 0.00018 0.00069 0.00016 0.00085 2.05937 R16 2.05929 0.00041 0.00034 -0.00143 -0.00109 2.05821 R17 1.82930 -0.00064 -0.00111 0.00161 0.00051 1.82981 A1 1.89060 0.00038 0.00068 0.00034 0.00102 1.89162 A2 1.92359 -0.00069 -0.00371 0.00462 0.00090 1.92449 A3 1.90723 0.00027 0.00340 -0.00222 0.00118 1.90841 A4 1.91465 0.00025 -0.00018 -0.00056 -0.00074 1.91391 A5 1.91767 -0.00051 -0.00144 -0.00330 -0.00473 1.91294 A6 1.91001 0.00030 0.00123 0.00108 0.00231 1.91232 A7 1.85282 -0.00029 0.00266 0.00017 0.00284 1.85565 A8 1.86534 -0.00089 -0.00186 0.00691 0.00505 1.87039 A9 1.84946 0.00201 0.00181 0.00040 0.00221 1.85167 A10 1.91374 0.00040 0.00028 -0.00337 -0.00311 1.91063 A11 1.98137 -0.00054 0.00056 -0.00617 -0.00561 1.97576 A12 1.99086 -0.00065 -0.00311 0.00296 -0.00017 1.99069 A13 1.90583 -0.00002 0.00022 -0.00002 0.00019 1.90603 A14 1.89700 -0.00010 -0.00045 -0.00006 -0.00051 1.89649 A15 1.90236 0.00042 0.00106 0.00222 0.00328 1.90565 A16 1.91820 -0.00010 0.00072 0.00639 0.00710 1.92530 A17 1.92232 -0.00004 -0.00001 -0.00451 -0.00451 1.91781 A18 1.91781 -0.00016 -0.00154 -0.00396 -0.00549 1.91231 A19 1.88772 0.00053 0.00139 0.00065 0.00204 1.88975 A20 1.89315 0.00027 -0.00009 -0.00207 -0.00215 1.89100 A21 1.90008 -0.00045 -0.00096 0.00076 -0.00020 1.89988 A22 1.93430 -0.00019 0.00198 0.00239 0.00437 1.93867 A23 1.92116 -0.00007 -0.00013 -0.00109 -0.00122 1.91994 A24 1.92647 -0.00007 -0.00217 -0.00065 -0.00282 1.92364 A25 1.88885 0.00077 0.00185 0.00169 0.00354 1.89239 A26 1.88986 0.00020 -0.00112 -0.00041 -0.00152 1.88834 A27 1.89390 0.00028 -0.00110 -0.00163 -0.00273 1.89116 A28 1.93750 -0.00042 -0.00117 -0.00674 -0.00791 1.92960 A29 1.92572 -0.00039 0.00168 0.00279 0.00447 1.93019 A30 1.92672 -0.00039 -0.00016 0.00427 0.00411 1.93083 A31 1.92715 0.00053 -0.00085 -0.00371 -0.00456 1.92260 D1 -1.03921 0.00039 0.01942 0.00240 0.02182 -1.01738 D2 1.00255 0.00028 0.02015 0.00193 0.02207 1.02463 D3 3.13203 0.00013 0.01649 0.00926 0.02575 -3.12540 D4 -3.13403 0.00026 0.02142 0.00013 0.02155 -3.11247 D5 -1.09227 0.00015 0.02215 -0.00034 0.02181 -1.07046 D6 1.03721 0.00001 0.01849 0.00699 0.02549 1.06269 D7 1.04966 0.00016 0.02007 -0.00267 0.01740 1.06706 D8 3.09142 0.00005 0.02079 -0.00314 0.01765 3.10907 D9 -1.06229 -0.00010 0.01714 0.00419 0.02133 -1.04096 D10 1.02553 0.00040 0.00833 -0.02659 -0.01827 1.00727 D11 3.11802 0.00021 0.00906 -0.01890 -0.00984 3.10818 D12 -1.07519 0.00020 0.00756 -0.02242 -0.01487 -1.09005 D13 3.12594 -0.00006 0.00412 -0.02110 -0.01699 3.10895 D14 -1.06476 -0.00025 0.00485 -0.01341 -0.00856 -1.07332 D15 1.02521 -0.00026 0.00335 -0.01694 -0.01358 1.01163 D16 -1.05677 0.00014 0.00463 -0.02219 -0.01755 -1.07432 D17 1.03572 -0.00005 0.00536 -0.01449 -0.00913 1.02659 D18 3.12569 -0.00005 0.00386 -0.01802 -0.01415 3.11154 D19 -3.09891 -0.00015 -0.03811 -0.00523 -0.04334 3.14094 D20 -0.99983 0.00008 -0.03498 -0.00318 -0.03816 -1.03798 D21 1.09701 -0.00011 -0.03820 -0.00474 -0.04294 1.05407 D22 1.10404 -0.00034 -0.03656 -0.00814 -0.04470 1.05935 D23 -3.08006 -0.00012 -0.03343 -0.00608 -0.03951 -3.11957 D24 -0.98323 -0.00031 -0.03665 -0.00764 -0.04430 -1.02752 D25 -1.00109 -0.00006 -0.03545 -0.00441 -0.03986 -1.04094 D26 1.09799 0.00017 -0.03232 -0.00235 -0.03467 1.06332 D27 -3.08836 -0.00003 -0.03554 -0.00391 -0.03946 -3.12781 D28 1.02539 -0.00024 0.00380 0.00487 0.00866 1.03405 D29 3.12707 -0.00018 0.00282 -0.00248 0.00033 3.12740 D30 -1.06448 -0.00038 0.00135 0.00148 0.00283 -1.06165 D31 3.09748 0.00008 0.00583 0.00197 0.00780 3.10528 D32 -1.08402 0.00014 0.00484 -0.00538 -0.00053 -1.08455 D33 1.00762 -0.00006 0.00338 -0.00142 0.00196 1.00958 D34 -1.08241 0.00026 0.00549 -0.00010 0.00539 -1.07702 D35 1.01927 0.00032 0.00451 -0.00745 -0.00294 1.01633 D36 3.11091 0.00013 0.00304 -0.00349 -0.00044 3.11047 D37 -2.93089 0.00034 -0.00365 0.24106 0.23741 -2.69348 D38 1.32563 -0.00029 -0.00831 0.24388 0.23558 1.56121 D39 -0.88379 0.00019 -0.00647 0.25144 0.24496 -0.63884 Item Value Threshold Converged? Maximum Force 0.002015 0.000002 NO RMS Force 0.000413 0.000001 NO Maximum Displacement 0.210338 0.000006 NO RMS Displacement 0.038101 0.000004 NO Predicted change in Energy=-6.466335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648399 -1.377054 0.011405 2 6 0 -0.165761 -0.688436 1.274586 3 1 0 -0.545627 -1.284766 2.115792 4 1 0 0.931387 -0.726214 1.265211 5 6 0 -0.127799 -2.789562 0.012216 6 1 0 -0.472642 -3.298213 0.912104 7 1 0 -0.499870 -3.298650 -0.875984 8 1 0 0.963811 -2.769694 -0.007941 9 6 0 -0.138726 -0.648729 -1.208424 10 1 0 -0.502460 -1.168909 -2.093624 11 1 0 -0.508185 0.373195 -1.176042 12 1 0 0.952959 -0.655909 -1.193186 13 6 0 -2.166761 -1.393696 -0.003630 14 1 0 -2.522373 -0.365944 0.033490 15 1 0 -2.492633 -1.878391 -0.923672 16 1 0 -2.512307 -1.950269 0.866478 17 8 0 -0.688134 0.597233 1.235596 18 1 0 -0.132355 1.199003 1.751903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.517485 0.000000 3 H 2.108915 1.098879 0.000000 4 H 2.119280 1.097838 1.793610 0.000000 5 C 1.505391 2.451479 2.619928 2.636148 0.000000 6 H 2.129085 2.652641 2.346947 2.951468 1.089698 7 H 2.121803 3.398499 3.606735 3.640143 1.089269 8 H 2.130503 2.693036 2.998942 2.407858 1.091976 9 C 1.509373 2.483475 3.408888 2.696297 2.464396 10 H 2.120323 3.418927 4.211231 3.678814 2.683552 11 H 2.119684 2.692562 3.685974 3.039866 3.399953 12 H 2.129656 2.709703 3.686536 2.459496 2.678340 13 C 1.518528 2.476940 2.670560 3.413797 2.471044 14 H 2.129462 2.682898 3.014588 3.684480 3.407104 15 H 2.127653 3.415065 3.658082 4.224054 2.701585 16 H 2.129291 2.695376 2.423119 3.676456 2.668343 17 O 2.323366 1.388286 2.082539 2.091706 3.644312 18 H 3.151461 1.947145 2.544075 2.252749 4.351457 6 7 8 9 10 6 H 0.000000 7 H 1.788295 0.000000 8 H 1.785836 1.782036 0.000000 9 C 3.409971 2.694999 2.674928 0.000000 10 H 3.683643 2.453253 3.010405 1.089251 0.000000 11 H 4.223844 3.684094 3.661828 1.087142 1.794456 12 H 3.666927 3.032393 2.423430 1.091815 1.786674 13 C 2.708467 2.677382 3.419630 2.473748 2.681138 14 H 3.683960 3.676741 4.234762 2.702608 3.041285 15 H 3.076741 2.447553 3.685104 2.670961 2.415149 16 H 2.445254 2.983991 3.676882 3.410735 3.662269 17 O 3.914790 4.435326 3.951140 2.797768 3.773253 18 H 4.587593 5.222044 4.477632 3.489655 4.531232 11 12 13 14 15 11 H 0.000000 12 H 1.787258 0.000000 13 C 2.692086 3.419360 0.000000 14 H 2.462975 3.696856 1.088169 0.000000 15 H 3.011871 3.665952 1.089770 1.790122 0.000000 16 H 3.686038 4.233869 1.089158 1.789988 1.791700 17 O 2.428698 3.187873 2.772331 2.395246 3.747982 18 H 3.065301 3.645840 3.734005 3.333796 4.711685 16 17 18 16 H 0.000000 17 O 3.154936 0.000000 18 H 4.045499 0.968293 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): 4.5649363 2.7398664 2.7314699 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 286.0696319326 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= -0.020717 0.000862 0.034214 Rot= 0.999991 -0.003435 0.001846 -0.001710 Ang= -0.49 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393252560 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -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 7 -0.001411966 -0.004126140 -0.001764813 2 6 -0.000524422 0.002781110 0.001383361 3 1 -0.000184989 0.000449080 -0.000929395 4 1 -0.001121233 0.000261870 -0.000794437 5 6 0.002014077 -0.000000767 -0.000144425 6 1 -0.000819261 -0.000626288 -0.000073215 7 1 -0.000506953 -0.000536016 0.000173835 8 1 -0.000775514 0.000275823 0.000022181 9 6 0.000745866 0.000597269 0.000677507 10 1 -0.000138421 0.000296712 -0.000473338 11 1 -0.000109312 0.000337339 -0.000503112 12 1 -0.000733016 -0.000223512 0.000104993 13 6 0.003108405 0.001341951 -0.001074051 14 1 -0.000075282 -0.000231101 0.000629251 15 1 -0.000110210 -0.000548131 0.000390078 16 1 -0.000842948 -0.000325346 0.000259403 17 8 0.002638025 0.000254974 0.003187683 18 1 -0.001152845 0.000021173 -0.001071506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126140 RMS 0.001203971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003928943 RMS 0.000773358 Search for a local minimum. Step number 27 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 11 18 20 22 21 24 23 25 26 27 DE= -6.88D-05 DEPred=-6.47D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4090D-02 1.3202D+00 Trust test= 1.06D+00 RLast= 4.40D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00213 0.00269 0.00324 0.00378 Eigenvalues --- 0.02744 0.04626 0.05205 0.05586 0.05644 Eigenvalues --- 0.05820 0.05891 0.05940 0.05971 0.05999 Eigenvalues --- 0.06533 0.07509 0.11403 0.12483 0.13630 Eigenvalues --- 0.14513 0.15294 0.15924 0.16006 0.16025 Eigenvalues --- 0.16043 0.16055 0.16553 0.16662 0.18157 Eigenvalues --- 0.25791 0.27519 0.31803 0.32138 0.33905 Eigenvalues --- 0.34070 0.34240 0.34705 0.34764 0.34786 Eigenvalues --- 0.34818 0.34836 0.35056 0.35215 0.36439 Eigenvalues --- 0.46072 0.54011 1.86479 Eigenvalue 1 is 7.85D-06 Eigenvector: D39 D38 D37 D10 D12 1 0.58469 0.56647 0.55825 -0.06071 -0.05117 D16 D11 D13 D18 D3 1 -0.04810 -0.04472 -0.04313 -0.03856 0.03691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-4.36716706D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85122 0.02896 0.11982 Iteration 1 RMS(Cart)= 0.03225958 RMS(Int)= 0.01719306 Iteration 2 RMS(Cart)= 0.01510003 RMS(Int)= 0.00070250 Iteration 3 RMS(Cart)= 0.00068328 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86763 0.00308 0.00037 0.00426 0.00462 2.87226 R2 2.84478 0.00080 0.00012 -0.00006 0.00005 2.84483 R3 2.85230 0.00056 0.00040 -0.00234 -0.00194 2.85036 R4 2.86960 -0.00208 -0.00074 0.00514 0.00441 2.87401 R5 2.07658 -0.00089 -0.00015 -0.00049 -0.00063 2.07595 R6 2.07461 -0.00112 0.00002 -0.00242 -0.00240 2.07221 R7 2.62348 -0.00036 -0.00025 -0.00154 -0.00179 2.62169 R8 2.05923 0.00049 0.00015 -0.00150 -0.00135 2.05788 R9 2.05842 0.00028 0.00011 -0.00183 -0.00173 2.05669 R10 2.06354 -0.00077 -0.00027 0.00226 0.00200 2.06553 R11 2.05839 0.00029 0.00008 -0.00036 -0.00028 2.05811 R12 2.05440 0.00034 0.00008 -0.00156 -0.00147 2.05293 R13 2.06323 -0.00073 -0.00019 -0.00043 -0.00062 2.06262 R14 2.05634 -0.00017 -0.00012 0.00186 0.00174 2.05808 R15 2.05937 -0.00005 -0.00004 -0.00020 -0.00024 2.05913 R16 2.05821 0.00064 0.00020 -0.00211 -0.00191 2.05630 R17 1.82981 -0.00122 -0.00021 0.00457 0.00436 1.83417 A1 1.89162 0.00039 -0.00007 0.00284 0.00276 1.89439 A2 1.92449 -0.00053 -0.00058 0.00085 0.00027 1.92477 A3 1.90841 0.00000 0.00023 -0.00210 -0.00187 1.90653 A4 1.91391 0.00029 0.00009 0.00157 0.00166 1.91557 A5 1.91294 -0.00022 0.00053 -0.00601 -0.00547 1.90747 A6 1.91232 0.00008 -0.00020 0.00277 0.00257 1.91489 A7 1.85565 -0.00111 -0.00010 0.00081 0.00071 1.85636 A8 1.87039 -0.00164 -0.00097 0.00727 0.00628 1.87666 A9 1.85167 0.00393 -0.00011 0.00241 0.00228 1.85395 A10 1.91063 0.00087 0.00050 -0.00276 -0.00227 1.90836 A11 1.97576 -0.00102 0.00090 -0.01025 -0.00935 1.96641 A12 1.99069 -0.00101 -0.00035 0.00364 0.00327 1.99396 A13 1.90603 0.00016 0.00000 -0.00167 -0.00167 1.90436 A14 1.89649 0.00030 0.00002 -0.00300 -0.00297 1.89352 A15 1.90565 -0.00034 -0.00036 0.00942 0.00907 1.91471 A16 1.92530 -0.00064 -0.00097 0.01007 0.00910 1.93440 A17 1.91781 0.00032 0.00067 -0.00729 -0.00661 1.91120 A18 1.91231 0.00021 0.00063 -0.00742 -0.00678 1.90554 A19 1.88975 0.00053 -0.00014 0.00472 0.00459 1.89434 A20 1.89100 0.00063 0.00031 -0.00248 -0.00217 1.88883 A21 1.89988 -0.00048 -0.00009 -0.00199 -0.00208 1.89780 A22 1.93867 -0.00059 -0.00041 0.00176 0.00135 1.94002 A23 1.91994 -0.00006 0.00017 -0.00190 -0.00173 1.91821 A24 1.92364 -0.00001 0.00016 -0.00011 0.00004 1.92368 A25 1.89239 0.00011 -0.00031 0.01124 0.01091 1.90330 A26 1.88834 0.00008 0.00009 0.00483 0.00491 1.89325 A27 1.89116 0.00082 0.00027 0.00221 0.00246 1.89363 A28 1.92960 0.00023 0.00104 -0.01581 -0.01479 1.91481 A29 1.93019 -0.00056 -0.00046 -0.00217 -0.00267 1.92752 A30 1.93083 -0.00064 -0.00063 0.00049 -0.00015 1.93068 A31 1.92260 0.00176 0.00058 -0.00415 -0.00357 1.91902 D1 -1.01738 0.00036 -0.00092 -0.00072 -0.00164 -1.01902 D2 1.02463 0.00001 -0.00087 0.00004 -0.00084 1.02379 D3 -3.12540 0.00009 -0.00186 0.00953 0.00768 -3.11772 D4 -3.11247 0.00008 -0.00064 -0.00490 -0.00554 -3.11802 D5 -1.07046 -0.00027 -0.00059 -0.00415 -0.00475 -1.07521 D6 1.06269 -0.00019 -0.00158 0.00535 0.00378 1.06647 D7 1.06706 0.00032 -0.00019 -0.00752 -0.00770 1.05935 D8 3.10907 -0.00003 -0.00014 -0.00676 -0.00691 3.10216 D9 -1.04096 0.00005 -0.00112 0.00273 0.00162 -1.03935 D10 1.00727 0.00043 0.00371 -0.02879 -0.02508 0.98218 D11 3.10818 -0.00008 0.00255 -0.01936 -0.01682 3.09137 D12 -1.09005 0.00015 0.00312 -0.02460 -0.02149 -1.11154 D13 3.10895 0.00019 0.00302 -0.02509 -0.02207 3.08688 D14 -1.07332 -0.00032 0.00185 -0.01566 -0.01380 -1.08712 D15 1.01163 -0.00009 0.00242 -0.02090 -0.01847 0.99316 D16 -1.07432 0.00033 0.00317 -0.02445 -0.02128 -1.09561 D17 1.02659 -0.00018 0.00200 -0.01502 -0.01302 1.01358 D18 3.11154 0.00005 0.00257 -0.02026 -0.01769 3.09385 D19 3.14094 0.00024 0.00189 -0.00307 -0.00118 3.13975 D20 -1.03798 0.00020 0.00149 0.00036 0.00184 -1.03614 D21 1.05407 0.00028 0.00182 -0.00238 -0.00056 1.05350 D22 1.05935 -0.00009 0.00227 -0.00807 -0.00580 1.05355 D23 -3.11957 -0.00012 0.00188 -0.00465 -0.00277 -3.12234 D24 -1.02752 -0.00005 0.00220 -0.00738 -0.00518 -1.03270 D25 -1.04094 -0.00005 0.00169 -0.00337 -0.00169 -1.04263 D26 1.06332 -0.00009 0.00129 0.00005 0.00134 1.06466 D27 -3.12781 -0.00001 0.00162 -0.00269 -0.00107 -3.12888 D28 1.03405 -0.00051 -0.00083 0.00410 0.00327 1.03731 D29 3.12740 -0.00012 0.00029 -0.00567 -0.00539 3.12201 D30 -1.06165 -0.00038 -0.00026 -0.00105 -0.00132 -1.06297 D31 3.10528 -0.00017 -0.00046 0.00272 0.00227 3.10756 D32 -1.08455 0.00022 0.00066 -0.00705 -0.00638 -1.09093 D33 1.00958 -0.00004 0.00011 -0.00242 -0.00231 1.00727 D34 -1.07702 0.00010 -0.00015 0.00264 0.00250 -1.07452 D35 1.01633 0.00049 0.00098 -0.00713 -0.00616 1.01017 D36 3.11047 0.00024 0.00043 -0.00251 -0.00209 3.10838 D37 -2.69348 0.00033 -0.03576 0.31933 0.28357 -2.40991 D38 1.56121 -0.00022 -0.03604 0.32231 0.28627 1.84748 D39 -0.63884 0.00032 -0.03722 0.33189 0.29467 -0.34416 Item Value Threshold Converged? Maximum Force 0.003929 0.000002 NO RMS Force 0.000773 0.000001 NO Maximum Displacement 0.334943 0.000006 NO RMS Displacement 0.046038 0.000004 NO Predicted change in Energy=-5.729327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.650038 -1.377461 0.019931 2 6 0 -0.179790 -0.699251 1.296290 3 1 0 -0.566540 -1.303377 2.128308 4 1 0 0.916280 -0.731536 1.302828 5 6 0 -0.127507 -2.789231 0.007544 6 1 0 -0.458348 -3.299804 0.910730 7 1 0 -0.506940 -3.289940 -0.881185 8 1 0 0.964959 -2.777583 -0.025690 9 6 0 -0.136531 -0.633197 -1.187337 10 1 0 -0.487579 -1.142910 -2.083498 11 1 0 -0.511577 0.385423 -1.143321 12 1 0 0.954669 -0.634829 -1.162236 13 6 0 -2.170499 -1.404288 -0.002324 14 1 0 -2.544755 -0.382473 0.041739 15 1 0 -2.494006 -1.874451 -0.930555 16 1 0 -2.518338 -1.973763 0.857196 17 8 0 -0.711882 0.581785 1.273201 18 1 0 -0.047452 1.221883 1.574659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519932 0.000000 3 H 2.111330 1.098543 0.000000 4 H 2.125181 1.096565 1.790859 0.000000 5 C 1.505420 2.455935 2.626434 2.646008 0.000000 6 H 2.127363 2.643696 2.340924 2.939276 1.088983 7 H 2.118977 3.400014 3.606527 3.652520 1.088356 8 H 2.137905 2.716164 3.026299 2.440008 1.093033 9 C 1.508348 2.484882 3.409920 2.705365 2.465016 10 H 2.122691 3.422650 4.215601 3.688801 2.685606 11 H 2.116621 2.690409 3.682204 3.044670 3.398592 12 H 2.126994 2.708412 3.686287 2.467259 2.679727 13 C 1.520860 2.479192 2.668793 3.418219 2.468194 14 H 2.140194 2.695794 3.019134 3.700129 3.411268 15 H 2.133223 3.419872 3.660313 4.233710 2.705027 16 H 2.132401 2.699258 2.423770 3.679445 2.665140 17 O 2.326619 1.387339 2.075131 2.092033 3.647894 18 H 3.088183 1.945702 2.636838 2.195112 4.307121 6 7 8 9 10 6 H 0.000000 7 H 1.792600 0.000000 8 H 1.781965 1.777883 0.000000 9 C 3.408261 2.699855 2.676021 0.000000 10 H 3.690317 2.460827 3.002764 1.089104 0.000000 11 H 4.219343 3.684702 3.665223 1.086363 1.794523 12 H 3.660040 3.043831 2.425538 1.091489 1.785203 13 C 2.712583 2.663739 3.423094 2.477068 2.689205 14 H 3.690401 3.668493 4.249611 2.715333 3.053992 15 H 3.092873 2.440180 3.687664 2.676628 2.426969 16 H 2.450471 2.966481 3.682251 3.413245 3.669057 17 O 3.906712 4.435497 3.972942 2.803829 3.780517 18 H 4.588604 5.157406 4.425134 3.328344 4.378135 11 12 13 14 15 11 H 0.000000 12 H 1.786378 0.000000 13 C 2.693875 3.421131 0.000000 14 H 2.475449 3.709340 1.089090 0.000000 15 H 3.013690 3.672015 1.089644 1.781552 0.000000 16 H 3.687129 4.234693 1.088149 1.788260 1.790673 17 O 2.432747 3.192005 2.774709 2.409505 3.750413 18 H 2.881404 3.455751 3.727060 3.340707 4.674292 16 17 18 16 H 0.000000 17 O 3.157083 0.000000 18 H 4.102704 0.970602 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): 4.5564351 2.7379689 2.7327164 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 285.9783312033 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= -0.014596 0.001719 0.037065 Rot= 0.999991 -0.003564 0.001589 -0.001632 Ang= -0.48 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393289713 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -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 7 -0.002066330 -0.006796186 -0.003095272 2 6 -0.002080857 0.004151766 0.001141690 3 1 -0.000549030 0.000822914 -0.001462370 4 1 -0.001060067 0.000105457 -0.001254494 5 6 0.003300121 0.000288191 -0.000503902 6 1 -0.001570216 -0.001289364 -0.000152799 7 1 -0.001092493 -0.001492362 0.000233748 8 1 -0.001268456 0.001461081 0.000168098 9 6 0.000902731 0.000092581 0.001417423 10 1 -0.000430312 0.000282947 -0.000405909 11 1 -0.000557632 0.000813417 -0.000839102 12 1 -0.000346827 -0.000250802 -0.000078568 13 6 0.002601880 0.002606842 -0.001998709 14 1 0.001543924 -0.000111684 0.001299405 15 1 0.000740687 -0.001394535 0.000244644 16 1 -0.000650600 -0.000838090 0.000792809 17 8 0.006389484 0.002755039 0.006183640 18 1 -0.003806007 -0.001207213 -0.001690332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796186 RMS 0.002142583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008794169 RMS 0.001571305 Search for a local minimum. Step number 28 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 20 27 28 DE= -3.72D-05 DEPred=-5.73D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 1.4142D-01 1.5118D+00 Trust test= 6.48D-01 RLast= 5.04D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00208 0.00261 0.00324 0.00468 Eigenvalues --- 0.04164 0.04592 0.04877 0.05432 0.05657 Eigenvalues --- 0.05805 0.05878 0.05902 0.05942 0.06243 Eigenvalues --- 0.06762 0.07418 0.11527 0.12636 0.13801 Eigenvalues --- 0.14288 0.15113 0.15866 0.15978 0.16030 Eigenvalues --- 0.16039 0.16064 0.16117 0.16632 0.18348 Eigenvalues --- 0.25916 0.26390 0.31834 0.32547 0.33916 Eigenvalues --- 0.34013 0.34237 0.34671 0.34760 0.34785 Eigenvalues --- 0.34818 0.34828 0.35030 0.35293 0.36816 Eigenvalues --- 0.45803 0.53157 1.86724 RFO step: Lambda=-2.23158860D-04 EMin= 1.06086447D-05 Quartic linear search produced a step of -0.19790. Iteration 1 RMS(Cart)= 0.02700530 RMS(Int)= 0.00233159 Iteration 2 RMS(Cart)= 0.00248700 RMS(Int)= 0.00002058 Iteration 3 RMS(Cart)= 0.00001891 RMS(Int)= 0.00001505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87226 0.00507 -0.00092 0.00500 0.00408 2.87634 R2 2.84483 0.00075 -0.00001 -0.00137 -0.00138 2.84345 R3 2.85036 0.00024 0.00038 0.00052 0.00090 2.85126 R4 2.87401 -0.00424 -0.00087 -0.01148 -0.01235 2.86165 R5 2.07595 -0.00137 0.00013 -0.00046 -0.00033 2.07561 R6 2.07221 -0.00107 0.00048 -0.00043 0.00004 2.07225 R7 2.62169 0.00036 0.00035 0.00472 0.00507 2.62676 R8 2.05788 0.00095 0.00027 -0.00056 -0.00029 2.05759 R9 2.05669 0.00088 0.00034 0.00182 0.00216 2.05885 R10 2.06553 -0.00126 -0.00040 0.00089 0.00049 2.06602 R11 2.05811 0.00034 0.00006 0.00049 0.00055 2.05866 R12 2.05293 0.00092 0.00029 0.00244 0.00273 2.05566 R13 2.06262 -0.00035 0.00012 0.00380 0.00393 2.06654 R14 2.05808 -0.00058 -0.00034 0.00151 0.00116 2.05924 R15 2.05913 0.00017 0.00005 0.00411 0.00415 2.06328 R16 2.05630 0.00127 0.00038 0.00226 0.00263 2.05894 R17 1.83417 -0.00393 -0.00086 0.00111 0.00025 1.83442 A1 1.89439 0.00029 -0.00055 0.00394 0.00338 1.89777 A2 1.92477 -0.00025 -0.00005 0.00255 0.00249 1.92725 A3 1.90653 -0.00018 0.00037 -0.00124 -0.00088 1.90565 A4 1.91557 0.00017 -0.00033 0.00165 0.00132 1.91689 A5 1.90747 0.00013 0.00108 -0.01255 -0.01146 1.89601 A6 1.91489 -0.00016 -0.00051 0.00544 0.00492 1.91982 A7 1.85636 -0.00249 -0.00014 -0.00194 -0.00206 1.85430 A8 1.87666 -0.00332 -0.00124 -0.00275 -0.00405 1.87261 A9 1.85395 0.00879 -0.00045 0.01322 0.01275 1.86670 A10 1.90836 0.00165 0.00045 -0.00450 -0.00405 1.90431 A11 1.96641 -0.00249 0.00185 -0.01204 -0.01017 1.95624 A12 1.99396 -0.00209 -0.00065 0.00830 0.00763 2.00159 A13 1.90436 0.00055 0.00033 0.00434 0.00466 1.90901 A14 1.89352 0.00125 0.00059 0.00297 0.00355 1.89707 A15 1.91471 -0.00215 -0.00179 0.00145 -0.00035 1.91437 A16 1.93440 -0.00151 -0.00180 0.00395 0.00212 1.93652 A17 1.91120 0.00103 0.00131 -0.00456 -0.00325 1.90794 A18 1.90554 0.00080 0.00134 -0.00806 -0.00672 1.89882 A19 1.89434 0.00008 -0.00091 0.00773 0.00681 1.90115 A20 1.88883 0.00090 0.00043 0.00257 0.00298 1.89181 A21 1.89780 -0.00016 0.00041 -0.00137 -0.00096 1.89685 A22 1.94002 -0.00077 -0.00027 0.00139 0.00109 1.94111 A23 1.91821 0.00000 0.00034 -0.00472 -0.00438 1.91383 A24 1.92368 -0.00003 -0.00001 -0.00532 -0.00533 1.91836 A25 1.90330 -0.00191 -0.00216 0.01053 0.00836 1.91166 A26 1.89325 -0.00084 -0.00097 -0.00381 -0.00477 1.88848 A27 1.89363 0.00062 -0.00049 0.00210 0.00159 1.89522 A28 1.91481 0.00191 0.00293 -0.01365 -0.01071 1.90410 A29 1.92752 0.00032 0.00053 0.00404 0.00453 1.93205 A30 1.93068 -0.00017 0.00003 0.00103 0.00106 1.93174 A31 1.91902 0.00334 0.00071 -0.00550 -0.00480 1.91423 D1 -1.01902 0.00050 0.00032 0.03918 0.03950 -0.97952 D2 1.02379 -0.00048 0.00017 0.03164 0.03182 1.05561 D3 -3.11772 0.00017 -0.00152 0.04739 0.04587 -3.07185 D4 -3.11802 0.00025 0.00110 0.03316 0.03424 -3.08377 D5 -1.07521 -0.00072 0.00094 0.02562 0.02656 -1.04865 D6 1.06647 -0.00008 -0.00075 0.04137 0.04061 1.10708 D7 1.05935 0.00071 0.00152 0.02563 0.02715 1.08651 D8 3.10216 -0.00026 0.00137 0.01810 0.01947 3.12163 D9 -1.03935 0.00039 -0.00032 0.03384 0.03352 -1.00582 D10 0.98218 0.00046 0.00496 -0.02653 -0.02158 0.96061 D11 3.09137 -0.00029 0.00333 -0.01735 -0.01402 3.07735 D12 -1.11154 0.00017 0.00425 -0.02449 -0.02024 -1.13178 D13 3.08688 0.00044 0.00437 -0.01999 -0.01564 3.07125 D14 -1.08712 -0.00031 0.00273 -0.01081 -0.00808 -1.09520 D15 0.99316 0.00014 0.00366 -0.01796 -0.01430 0.97885 D16 -1.09561 0.00043 0.00421 -0.02010 -0.01589 -1.11149 D17 1.01358 -0.00032 0.00258 -0.01092 -0.00833 1.00525 D18 3.09385 0.00014 0.00350 -0.01806 -0.01455 3.07930 D19 3.13975 0.00039 0.00023 0.02423 0.02445 -3.11898 D20 -1.03614 0.00004 -0.00037 0.03192 0.03156 -1.00458 D21 1.05350 0.00043 0.00011 0.02623 0.02633 1.07983 D22 1.05355 0.00008 0.00115 0.01674 0.01788 1.07143 D23 -3.12234 -0.00027 0.00055 0.02443 0.02498 -3.09736 D24 -1.03270 0.00012 0.00102 0.01873 0.01976 -1.01294 D25 -1.04263 -0.00009 0.00033 0.02778 0.02811 -1.01452 D26 1.06466 -0.00044 -0.00027 0.03547 0.03521 1.09988 D27 -3.12888 -0.00005 0.00021 0.02977 0.02999 -3.09889 D28 1.03731 -0.00067 -0.00065 -0.00218 -0.00282 1.03449 D29 3.12201 0.00003 0.00107 -0.01477 -0.01371 3.10830 D30 -1.06297 -0.00031 0.00026 -0.01453 -0.01429 -1.07726 D31 3.10756 -0.00035 -0.00045 -0.00551 -0.00594 3.10162 D32 -1.09093 0.00035 0.00126 -0.01810 -0.01683 -1.10776 D33 1.00727 0.00001 0.00046 -0.01786 -0.01740 0.98987 D34 -1.07452 -0.00015 -0.00050 -0.00793 -0.00841 -1.08294 D35 1.01017 0.00055 0.00122 -0.02052 -0.01931 0.99087 D36 3.10838 0.00021 0.00041 -0.02028 -0.01988 3.08850 D37 -2.40991 0.00029 -0.05612 0.21718 0.16100 -2.24891 D38 1.84748 -0.00073 -0.05665 0.21785 0.16121 2.00869 D39 -0.34416 0.00087 -0.05832 0.22738 0.16912 -0.17505 Item Value Threshold Converged? Maximum Force 0.008794 0.000002 NO RMS Force 0.001571 0.000001 NO Maximum Displacement 0.162437 0.000006 NO RMS Displacement 0.027604 0.000004 NO Predicted change in Energy=-1.269995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648757 -1.373936 0.023986 2 6 0 -0.182575 -0.698622 1.305935 3 1 0 -0.545232 -1.324627 2.132379 4 1 0 0.913932 -0.710910 1.300693 5 6 0 -0.137953 -2.789202 0.009978 6 1 0 -0.457665 -3.297691 0.918146 7 1 0 -0.526191 -3.291827 -0.875260 8 1 0 0.954312 -2.786054 -0.037340 9 6 0 -0.129322 -0.630354 -1.181760 10 1 0 -0.495567 -1.119708 -2.083523 11 1 0 -0.474626 0.399624 -1.124845 12 1 0 0.963782 -0.658129 -1.166299 13 6 0 -2.162561 -1.405661 0.000309 14 1 0 -2.549094 -0.388083 0.051139 15 1 0 -2.479472 -1.861620 -0.939791 16 1 0 -2.510961 -1.992809 0.849414 17 8 0 -0.748770 0.570727 1.324417 18 1 0 -0.059156 1.233879 1.488701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.522093 0.000000 3 H 2.111509 1.098367 0.000000 4 H 2.124049 1.096589 1.788158 0.000000 5 C 1.504691 2.460085 2.610640 2.663026 0.000000 6 H 2.129993 2.642199 2.318407 2.952805 1.088828 7 H 2.121785 3.405936 3.593902 3.670131 1.089499 8 H 2.137210 2.730251 3.015307 2.469451 1.093293 9 C 1.508824 2.489202 3.411526 2.693965 2.465956 10 H 2.128308 3.429826 4.221171 3.688730 2.701452 11 H 2.120294 2.683306 3.686127 3.007427 3.401438 12 H 2.128248 2.725384 3.688172 2.468060 2.671875 13 C 1.514322 2.474855 2.677320 3.411523 2.452207 14 H 2.141011 2.696546 3.037127 3.695694 3.403038 15 H 2.125610 3.416370 3.669860 4.226002 2.691687 16 H 2.128882 2.702723 2.440606 3.684673 2.640088 17 O 2.341546 1.390024 2.070410 2.099460 3.659231 18 H 3.048560 1.945044 2.682637 2.182762 4.286958 6 7 8 9 10 6 H 0.000000 7 H 1.794724 0.000000 8 H 1.780001 1.774769 0.000000 9 C 3.410587 2.708300 2.670394 0.000000 10 H 3.708782 2.485748 3.010935 1.089394 0.000000 11 H 4.224244 3.700238 3.656922 1.087809 1.796628 12 H 3.651399 3.039917 2.408881 1.093566 1.784393 13 C 2.707190 2.646120 3.409076 2.476379 2.683840 14 H 3.686678 3.658153 4.246404 2.726543 3.051071 15 H 3.098699 2.421769 3.668769 2.664163 2.407163 16 H 2.433817 2.932791 3.663835 3.413818 3.664183 17 O 3.900572 4.450556 4.002855 2.847321 3.812577 18 H 4.584699 5.127226 4.417667 3.257553 4.300071 11 12 13 14 15 11 H 0.000000 12 H 1.785939 0.000000 13 C 2.715538 3.419620 0.000000 14 H 2.511342 3.727651 1.089704 0.000000 15 H 3.027684 3.654544 1.091842 1.777105 0.000000 16 H 3.710538 4.233002 1.089543 1.792719 1.794285 17 O 2.470489 3.262911 2.767341 2.404522 3.746769 18 H 2.774746 3.416887 3.688738 3.301081 4.619265 16 17 18 16 H 0.000000 17 O 3.146850 0.000000 18 H 4.102627 0.970734 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): 4.5659497 2.7284475 2.7188684 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 285.7845873113 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= -0.013458 0.004496 0.034110 Rot= 0.999993 -0.003015 0.001666 -0.001482 Ang= -0.43 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393360145 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0097 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 7 -0.001656431 -0.007458161 -0.003891976 2 6 -0.002542697 0.005257360 0.002214872 3 1 -0.000981063 0.001451707 -0.001831471 4 1 -0.001422313 0.000975068 -0.001026764 5 6 0.005964634 -0.000358696 -0.001691585 6 1 -0.002095235 -0.001026934 -0.000173579 7 1 -0.001298382 -0.000891099 0.000929568 8 1 -0.001182838 0.001523176 0.000494643 9 6 0.002927932 0.000818930 0.002118093 10 1 -0.000841879 0.000372313 0.000084451 11 1 -0.001294325 -0.000092599 -0.000767216 12 1 -0.001557048 -0.000353160 0.000086696 13 6 -0.001259823 0.002603930 -0.004323897 14 1 0.002118059 -0.000338545 0.002095846 15 1 0.000683042 -0.001445740 0.001762834 16 1 -0.000579196 0.000019656 0.000060572 17 8 0.009366906 0.000061458 0.004910624 18 1 -0.004349342 -0.001118664 -0.001051712 ------------------------------------------------------------------- Cartesian Forces: Max 0.009366906 RMS 0.002613828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008442447 RMS 0.001631297 Search for a local minimum. Step number 29 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 20 28 29 DE= -7.04D-05 DEPred=-1.27D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.3784D-01 9.6153D-01 Trust test= 5.55D-01 RLast= 3.21D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00224 0.00303 0.00332 0.00573 Eigenvalues --- 0.03501 0.04578 0.05093 0.05472 0.05744 Eigenvalues --- 0.05816 0.05893 0.05922 0.06006 0.06355 Eigenvalues --- 0.06833 0.07763 0.11609 0.12679 0.13856 Eigenvalues --- 0.14391 0.15530 0.15896 0.15966 0.16032 Eigenvalues --- 0.16044 0.16068 0.16332 0.16631 0.18617 Eigenvalues --- 0.25933 0.29358 0.31841 0.32637 0.33971 Eigenvalues --- 0.34231 0.34414 0.34676 0.34760 0.34787 Eigenvalues --- 0.34816 0.34830 0.35023 0.35298 0.36774 Eigenvalues --- 0.47402 0.52304 1.48223 RFO step: Lambda=-2.67822929D-04 EMin= 1.68415015D-05 Quartic linear search produced a step of -0.28349. Iteration 1 RMS(Cart)= 0.03140376 RMS(Int)= 0.00243523 Iteration 2 RMS(Cart)= 0.00249148 RMS(Int)= 0.00002931 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00002758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87634 0.00567 -0.00116 0.02002 0.01886 2.89520 R2 2.84345 0.00118 0.00039 0.00150 0.00189 2.84534 R3 2.85126 -0.00111 -0.00026 0.00406 0.00380 2.85507 R4 2.86165 -0.00097 0.00350 -0.01500 -0.01149 2.85016 R5 2.07561 -0.00188 0.00009 -0.00579 -0.00570 2.06991 R6 2.07225 -0.00143 -0.00001 -0.00405 -0.00406 2.06819 R7 2.62676 -0.00296 -0.00144 -0.00776 -0.00919 2.61757 R8 2.05759 0.00095 0.00008 0.00058 0.00067 2.05826 R9 2.05885 0.00012 -0.00061 -0.00001 -0.00063 2.05823 R10 2.06602 -0.00120 -0.00014 -0.00164 -0.00178 2.06425 R11 2.05866 0.00005 -0.00016 0.00119 0.00103 2.05969 R12 2.05566 0.00028 -0.00077 0.00059 -0.00018 2.05548 R13 2.06654 -0.00155 -0.00111 -0.00334 -0.00445 2.06209 R14 2.05924 -0.00097 -0.00033 0.00125 0.00092 2.06016 R15 2.06328 -0.00111 -0.00118 0.00087 -0.00030 2.06298 R16 2.05894 0.00022 -0.00075 0.00215 0.00140 2.06034 R17 1.83442 -0.00403 -0.00007 0.00326 0.00319 1.83761 A1 1.89777 -0.00019 -0.00096 0.00824 0.00732 1.90508 A2 1.92725 -0.00031 -0.00071 -0.01641 -0.01711 1.91015 A3 1.90565 0.00002 0.00025 0.00255 0.00279 1.90844 A4 1.91689 0.00016 -0.00037 0.00721 0.00686 1.92375 A5 1.89601 0.00106 0.00325 -0.00584 -0.00262 1.89338 A6 1.91982 -0.00071 -0.00140 0.00442 0.00301 1.92282 A7 1.85430 -0.00241 0.00058 0.00122 0.00181 1.85611 A8 1.87261 -0.00259 0.00115 -0.01320 -0.01202 1.86060 A9 1.86670 0.00844 -0.00361 0.01514 0.01155 1.87824 A10 1.90431 0.00183 0.00115 0.00679 0.00795 1.91225 A11 1.95624 -0.00229 0.00288 -0.00994 -0.00708 1.94916 A12 2.00159 -0.00289 -0.00216 -0.00004 -0.00217 1.99942 A13 1.90901 -0.00010 -0.00132 -0.00235 -0.00369 1.90533 A14 1.89707 0.00072 -0.00101 -0.00524 -0.00625 1.89081 A15 1.91437 -0.00191 0.00010 0.01207 0.01217 1.92654 A16 1.93652 -0.00126 -0.00060 -0.00048 -0.00111 1.93541 A17 1.90794 0.00131 0.00092 0.00018 0.00110 1.90904 A18 1.89882 0.00122 0.00190 -0.00398 -0.00206 1.89676 A19 1.90115 -0.00048 -0.00193 0.01124 0.00931 1.91046 A20 1.89181 0.00009 -0.00085 0.00473 0.00388 1.89569 A21 1.89685 -0.00011 0.00027 -0.00773 -0.00745 1.88940 A22 1.94111 -0.00058 -0.00031 -0.00557 -0.00590 1.93521 A23 1.91383 0.00044 0.00124 -0.00146 -0.00020 1.91363 A24 1.91836 0.00063 0.00151 -0.00111 0.00040 1.91876 A25 1.91166 -0.00280 -0.00237 0.01842 0.01594 1.92760 A26 1.88848 0.00009 0.00135 0.01000 0.01127 1.89975 A27 1.89522 0.00085 -0.00045 0.01117 0.01065 1.90586 A28 1.90410 0.00233 0.00304 -0.01341 -0.01050 1.89361 A29 1.93205 0.00014 -0.00128 -0.01123 -0.01260 1.91945 A30 1.93174 -0.00067 -0.00030 -0.01394 -0.01429 1.91745 A31 1.91423 0.00408 0.00136 0.00216 0.00352 1.91775 D1 -0.97952 -0.00039 -0.01120 -0.01435 -0.02555 -1.00507 D2 1.05561 -0.00071 -0.00902 -0.01227 -0.02130 1.03431 D3 -3.07185 -0.00079 -0.01300 -0.01115 -0.02419 -3.09604 D4 -3.08377 -0.00028 -0.00971 -0.01837 -0.02805 -3.11182 D5 -1.04865 -0.00060 -0.00753 -0.01629 -0.02380 -1.07244 D6 1.10708 -0.00068 -0.01151 -0.01518 -0.02669 1.08039 D7 1.08651 0.00079 -0.00770 -0.01515 -0.02284 1.06367 D8 3.12163 0.00046 -0.00552 -0.01307 -0.01859 3.10305 D9 -1.00582 0.00039 -0.00950 -0.01196 -0.02148 -1.02730 D10 0.96061 0.00099 0.00612 0.02736 0.03346 0.99407 D11 3.07735 -0.00018 0.00397 0.02211 0.02608 3.10343 D12 -1.13178 0.00062 0.00574 0.02121 0.02692 -1.10486 D13 3.07125 0.00059 0.00443 0.01679 0.02124 3.09248 D14 -1.09520 -0.00057 0.00229 0.01154 0.01385 -1.08135 D15 0.97885 0.00022 0.00405 0.01064 0.01470 0.99355 D16 -1.11149 0.00047 0.00450 0.02294 0.02744 -1.08406 D17 1.00525 -0.00070 0.00236 0.01768 0.02005 1.02530 D18 3.07930 0.00010 0.00413 0.01678 0.02090 3.10020 D19 -3.11898 0.00041 -0.00693 0.01897 0.01202 -3.10696 D20 -1.00458 -0.00052 -0.00895 0.02175 0.01280 -0.99178 D21 1.07983 0.00023 -0.00746 0.01871 0.01124 1.09107 D22 1.07143 0.00074 -0.00507 0.01450 0.00943 1.08086 D23 -3.09736 -0.00020 -0.00708 0.01728 0.01022 -3.08714 D24 -1.01294 0.00055 -0.00560 0.01424 0.00865 -1.00429 D25 -1.01452 -0.00023 -0.00797 0.01446 0.00649 -1.00804 D26 1.09988 -0.00116 -0.00998 0.01724 0.00727 1.10714 D27 -3.09889 -0.00041 -0.00850 0.01420 0.00570 -3.09319 D28 1.03449 -0.00114 0.00080 -0.01514 -0.01436 1.02013 D29 3.10830 0.00012 0.00389 -0.01493 -0.01103 3.09727 D30 -1.07726 -0.00014 0.00405 -0.01946 -0.01542 -1.09268 D31 3.10162 -0.00075 0.00168 -0.00714 -0.00548 3.09614 D32 -1.10776 0.00052 0.00477 -0.00693 -0.00214 -1.10991 D33 0.98987 0.00026 0.00493 -0.01146 -0.00654 0.98333 D34 -1.08294 -0.00032 0.00239 0.00073 0.00311 -1.07982 D35 0.99087 0.00094 0.00547 0.00094 0.00645 0.99731 D36 3.08850 0.00068 0.00564 -0.00358 0.00205 3.09055 D37 -2.24891 0.00018 -0.04564 -0.12739 -0.17303 -2.42194 D38 2.00869 -0.00075 -0.04570 -0.13261 -0.17830 1.83039 D39 -0.17505 0.00104 -0.04794 -0.13348 -0.18143 -0.35648 Item Value Threshold Converged? Maximum Force 0.008442 0.000002 NO RMS Force 0.001631 0.000001 NO Maximum Displacement 0.213249 0.000006 NO RMS Displacement 0.030690 0.000004 NO Predicted change in Energy=-1.614271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.650722 -1.380031 0.016021 2 6 0 -0.176781 -0.677699 1.292484 3 1 0 -0.551466 -1.275347 2.130471 4 1 0 0.917105 -0.710020 1.279494 5 6 0 -0.136811 -2.795295 0.010981 6 1 0 -0.478081 -3.302881 0.912207 7 1 0 -0.513292 -3.293352 -0.881479 8 1 0 0.955121 -2.803446 -0.018200 9 6 0 -0.133854 -0.632429 -1.190860 10 1 0 -0.499958 -1.111358 -2.098915 11 1 0 -0.474184 0.399012 -1.132337 12 1 0 0.956684 -0.666024 -1.172522 13 6 0 -2.158351 -1.418721 -0.002597 14 1 0 -2.565818 -0.408755 0.046922 15 1 0 -2.487806 -1.879716 -0.935717 16 1 0 -2.512442 -2.005231 0.845547 17 8 0 -0.715059 0.598593 1.293233 18 1 0 -0.050160 1.237698 1.601547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.532073 0.000000 3 H 2.119366 1.095351 0.000000 4 H 2.122113 1.094441 1.788982 0.000000 5 C 1.505690 2.475492 2.640913 2.658616 0.000000 6 H 2.128452 2.669639 2.366526 2.967216 1.089182 7 H 2.117827 3.417748 3.625693 3.659159 1.089167 8 H 2.146163 2.741879 3.036722 2.463309 1.092353 9 C 1.510836 2.484128 3.408664 2.685737 2.474353 10 H 2.137257 3.434252 4.232877 3.685483 2.723817 11 H 2.124826 2.669740 3.668156 2.997093 3.409486 12 H 2.122780 2.713142 3.681787 2.452730 2.670245 13 C 1.508240 2.480518 2.674438 3.406530 2.445765 14 H 2.147539 2.707629 3.024859 3.706852 3.405428 15 H 2.128466 3.427909 3.676436 4.227147 2.694755 16 H 2.131898 2.723491 2.455440 3.691568 2.639001 17 O 2.355921 1.385159 2.058976 2.092036 3.673829 18 H 3.118825 1.944298 2.616574 2.198391 4.336178 6 7 8 9 10 6 H 0.000000 7 H 1.794057 0.000000 8 H 1.780214 1.772427 0.000000 9 C 3.416533 2.705587 2.697094 0.000000 10 H 3.724259 2.498684 3.051195 1.089939 0.000000 11 H 4.228970 3.701082 3.679667 1.087713 1.793364 12 H 3.654814 3.024630 2.429205 1.091209 1.782787 13 C 2.685188 2.644408 3.407553 2.475644 2.690592 14 H 3.671965 3.660012 4.258615 2.737989 3.060400 15 H 3.078834 2.428995 3.680878 2.676176 2.427951 16 H 2.413910 2.939128 3.661584 3.418950 3.676813 17 O 3.927192 4.462883 4.010390 2.832655 3.804848 18 H 4.612500 5.187516 4.468223 3.361833 4.406109 11 12 13 14 15 11 H 0.000000 12 H 1.784180 0.000000 13 C 2.723396 3.411557 0.000000 14 H 2.533392 3.736476 1.090189 0.000000 15 H 3.047283 3.659732 1.091682 1.770703 0.000000 16 H 3.721143 4.230947 1.090286 1.785885 1.785850 17 O 2.445659 3.236346 2.798540 2.448133 3.775297 18 H 2.890902 3.511888 3.751574 3.384701 4.700861 16 17 18 16 H 0.000000 17 O 3.195452 0.000000 18 H 4.141371 0.972420 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): 4.5754841 2.7076699 2.6970871 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 285.3557644451 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= 4.69D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.011893 0.000360 -0.031852 Rot= 0.999993 0.003312 -0.001703 0.000980 Ang= 0.44 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393179849 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0097 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 7 -0.000215757 -0.000609866 -0.001095209 2 6 -0.001934667 0.000224160 0.001270845 3 1 -0.000731997 -0.002056928 -0.000877235 4 1 0.000283712 0.000659569 -0.000621242 5 6 0.004616159 -0.000017225 -0.000830734 6 1 -0.001694755 -0.000898052 -0.000291055 7 1 -0.001495946 -0.001111618 0.000737716 8 1 -0.000637889 0.002710574 0.000510107 9 6 0.002012031 -0.000050096 0.000943447 10 1 -0.001017196 -0.000553464 0.000927975 11 1 -0.001205041 -0.000168321 0.000101765 12 1 -0.000048326 -0.000062573 -0.000285349 13 6 -0.006501207 0.002133783 -0.003542068 14 1 0.003842578 0.000508384 0.001951030 15 1 0.001924880 -0.001491235 0.000902469 16 1 0.000878039 0.000067365 0.000389048 17 8 0.006608004 0.002999327 0.002702276 18 1 -0.004682621 -0.002283785 -0.002893788 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608004 RMS 0.002114003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005620270 RMS 0.001366526 Search for a local minimum. Step number 30 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 20 28 30 29 DE= 1.80D-04 DEPred=-1.61D-04 R=-1.12D+00 Trust test=-1.12D+00 RLast= 3.30D-01 DXMaxT set to 1.19D-01 ITU= -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69848. Iteration 1 RMS(Cart)= 0.02099419 RMS(Int)= 0.00117645 Iteration 2 RMS(Cart)= 0.00122149 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89520 -0.00070 -0.01317 0.00000 -0.01317 2.88203 R2 2.84534 -0.00037 -0.00132 0.00000 -0.00132 2.84402 R3 2.85507 -0.00185 -0.00265 0.00000 -0.00265 2.85241 R4 2.85016 -0.00017 0.00803 0.00000 0.00803 2.85819 R5 2.06991 0.00070 0.00398 0.00000 0.00398 2.07389 R6 2.06819 0.00027 0.00284 0.00000 0.00284 2.07103 R7 2.61757 -0.00009 0.00642 0.00000 0.00642 2.62399 R8 2.05826 0.00071 -0.00047 0.00000 -0.00047 2.05779 R9 2.05823 0.00042 0.00044 0.00000 0.00044 2.05867 R10 2.06425 -0.00067 0.00124 0.00000 0.00124 2.06549 R11 2.05969 -0.00019 -0.00072 0.00000 -0.00072 2.05897 R12 2.05548 0.00022 0.00013 0.00000 0.00013 2.05561 R13 2.06209 -0.00005 0.00311 0.00000 0.00311 2.06520 R14 2.06016 -0.00088 -0.00064 0.00000 -0.00064 2.05952 R15 2.06298 -0.00072 0.00021 0.00000 0.00021 2.06319 R16 2.06034 -0.00002 -0.00098 0.00000 -0.00098 2.05936 R17 1.83761 -0.00562 -0.00223 0.00000 -0.00223 1.83538 A1 1.90508 -0.00118 -0.00511 0.00000 -0.00511 1.89997 A2 1.91015 0.00130 0.01195 0.00000 0.01195 1.92210 A3 1.90844 -0.00064 -0.00195 0.00000 -0.00194 1.90650 A4 1.92375 -0.00049 -0.00479 0.00000 -0.00480 1.91895 A5 1.89338 0.00222 0.00183 0.00000 0.00184 1.89522 A6 1.92282 -0.00122 -0.00210 0.00000 -0.00210 1.92073 A7 1.85611 -0.00199 -0.00126 0.00000 -0.00127 1.85485 A8 1.86060 -0.00026 0.00839 0.00000 0.00839 1.86899 A9 1.87824 0.00040 -0.00807 0.00000 -0.00807 1.87018 A10 1.91225 0.00075 -0.00555 0.00000 -0.00555 1.90670 A11 1.94916 0.00149 0.00495 0.00000 0.00495 1.95411 A12 1.99942 -0.00062 0.00151 0.00000 0.00151 2.00093 A13 1.90533 0.00034 0.00258 0.00000 0.00258 1.90791 A14 1.89081 0.00113 0.00437 0.00000 0.00437 1.89518 A15 1.92654 -0.00381 -0.00850 0.00000 -0.00850 1.91803 A16 1.93541 -0.00131 0.00077 0.00000 0.00078 1.93619 A17 1.90904 0.00176 -0.00077 0.00000 -0.00077 1.90828 A18 1.89676 0.00183 0.00144 0.00000 0.00143 1.89820 A19 1.91046 -0.00218 -0.00650 0.00000 -0.00650 1.90396 A20 1.89569 -0.00079 -0.00271 0.00000 -0.00271 1.89298 A21 1.88940 0.00103 0.00520 0.00000 0.00520 1.89460 A22 1.93521 0.00067 0.00412 0.00000 0.00412 1.93934 A23 1.91363 0.00068 0.00014 0.00000 0.00013 1.91377 A24 1.91876 0.00057 -0.00028 0.00000 -0.00028 1.91848 A25 1.92760 -0.00499 -0.01113 0.00000 -0.01111 1.91649 A26 1.89975 -0.00123 -0.00787 0.00000 -0.00785 1.89189 A27 1.90586 -0.00048 -0.00744 0.00000 -0.00742 1.89845 A28 1.89361 0.00388 0.00733 0.00000 0.00736 1.90096 A29 1.91945 0.00191 0.00880 0.00000 0.00882 1.92827 A30 1.91745 0.00091 0.00998 0.00000 0.00999 1.92744 A31 1.91775 0.00317 -0.00246 0.00000 -0.00246 1.91529 D1 -1.00507 -0.00033 0.01785 0.00000 0.01785 -0.98722 D2 1.03431 -0.00055 0.01488 0.00000 0.01488 1.04919 D3 -3.09604 -0.00122 0.01690 0.00000 0.01690 -3.07914 D4 -3.11182 0.00020 0.01959 0.00000 0.01959 -3.09224 D5 -1.07244 -0.00002 0.01662 0.00000 0.01662 -1.05583 D6 1.08039 -0.00069 0.01864 0.00000 0.01864 1.09904 D7 1.06367 0.00129 0.01595 0.00000 0.01595 1.07962 D8 3.10305 0.00106 0.01298 0.00000 0.01298 3.11603 D9 -1.02730 0.00040 0.01500 0.00000 0.01500 -1.01230 D10 0.99407 0.00010 -0.02337 0.00000 -0.02337 0.97070 D11 3.10343 -0.00062 -0.01822 0.00000 -0.01822 3.08521 D12 -1.10486 0.00007 -0.01881 0.00000 -0.01880 -1.12366 D13 3.09248 0.00065 -0.01483 0.00000 -0.01483 3.07765 D14 -1.08135 -0.00007 -0.00967 0.00000 -0.00968 -1.09103 D15 0.99355 0.00062 -0.01027 0.00000 -0.01027 0.98328 D16 -1.08406 0.00025 -0.01916 0.00000 -0.01916 -1.10322 D17 1.02530 -0.00046 -0.01401 0.00000 -0.01401 1.01129 D18 3.10020 0.00022 -0.01460 0.00000 -0.01460 3.08560 D19 -3.10696 0.00026 -0.00839 0.00000 -0.00839 -3.11535 D20 -0.99178 -0.00074 -0.00894 0.00000 -0.00894 -1.00072 D21 1.09107 0.00009 -0.00785 0.00000 -0.00785 1.08322 D22 1.08086 0.00120 -0.00659 0.00000 -0.00659 1.07427 D23 -3.08714 0.00021 -0.00714 0.00000 -0.00714 -3.09428 D24 -1.00429 0.00103 -0.00604 0.00000 -0.00605 -1.01034 D25 -1.00804 -0.00047 -0.00453 0.00000 -0.00453 -1.01256 D26 1.10714 -0.00146 -0.00508 0.00000 -0.00508 1.10206 D27 -3.09319 -0.00064 -0.00398 0.00000 -0.00399 -3.09717 D28 1.02013 -0.00035 0.01003 0.00000 0.01003 1.03017 D29 3.09727 0.00066 0.00770 0.00000 0.00770 3.10497 D30 -1.09268 0.00074 0.01077 0.00000 0.01078 -1.08190 D31 3.09614 -0.00085 0.00382 0.00000 0.00383 3.09997 D32 -1.10991 0.00016 0.00150 0.00000 0.00149 -1.10841 D33 0.98333 0.00024 0.00457 0.00000 0.00457 0.98790 D34 -1.07982 -0.00079 -0.00217 0.00000 -0.00218 -1.08200 D35 0.99731 0.00022 -0.00450 0.00000 -0.00451 0.99281 D36 3.09055 0.00030 -0.00143 0.00000 -0.00143 3.08912 D37 -2.42194 0.00025 0.12086 0.00000 0.12086 -2.30108 D38 1.83039 0.00160 0.12454 0.00000 0.12453 1.95492 D39 -0.35648 -0.00018 0.12673 0.00000 0.12673 -0.22975 Item Value Threshold Converged? Maximum Force 0.005620 0.000002 NO RMS Force 0.001367 0.000001 NO Maximum Displacement 0.147765 0.000006 NO RMS Displacement 0.021305 0.000004 NO Predicted change in Energy=-3.436392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.649481 -1.375812 0.021533 2 6 0 -0.181101 -0.692282 1.301902 3 1 0 -0.547382 -1.309811 2.131908 4 1 0 0.914663 -0.710460 1.294281 5 6 0 -0.137556 -2.791018 0.010285 6 1 0 -0.463777 -3.299253 0.916406 7 1 0 -0.522153 -3.292336 -0.877158 8 1 0 0.954655 -2.791151 -0.031497 9 6 0 -0.130830 -0.630978 -1.184537 10 1 0 -0.496912 -1.117259 -2.088225 11 1 0 -0.474769 0.399402 -1.127181 12 1 0 0.961507 -0.660369 -1.168124 13 6 0 -2.161423 -1.409837 -0.000711 14 1 0 -2.554438 -0.394566 0.049664 15 1 0 -2.482028 -1.867366 -0.938737 16 1 0 -2.511534 -1.996815 0.848095 17 8 0 -0.739030 0.579187 1.315023 18 1 0 -0.054287 1.235722 1.523354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.525103 0.000000 3 H 2.113874 1.097458 0.000000 4 H 2.123470 1.095941 1.788412 0.000000 5 C 1.504992 2.464724 2.619774 2.661678 0.000000 6 H 2.129533 2.650436 2.332877 2.957150 1.088935 7 H 2.120595 3.409531 3.603543 3.666834 1.089399 8 H 2.139917 2.733705 3.021721 2.467500 1.093010 9 C 1.509431 2.487702 3.410738 2.691451 2.468485 10 H 2.131010 3.431224 4.224824 3.687733 2.708200 11 H 2.121663 2.679265 3.680807 3.004295 3.403868 12 H 2.126599 2.721691 3.686289 2.463359 2.671376 13 C 1.512488 2.476562 2.676414 3.410049 2.450269 14 H 2.143012 2.699901 3.033428 3.699125 3.403800 15 H 2.126493 3.419876 3.671863 4.226383 2.692642 16 H 2.129810 2.708997 2.445003 3.686816 2.639783 17 O 2.345881 1.388557 2.066965 2.097217 3.663658 18 H 3.070803 1.944819 2.663310 2.186083 4.302435 6 7 8 9 10 6 H 0.000000 7 H 1.794527 0.000000 8 H 1.780066 1.774060 0.000000 9 C 3.412405 2.707480 2.678456 0.000000 10 H 3.713489 2.489635 3.023093 1.089559 0.000000 11 H 4.225685 3.700498 3.663796 1.087780 1.795649 12 H 3.652452 3.035318 2.414994 1.092856 1.783906 13 C 2.700555 2.645594 3.408653 2.476161 2.685873 14 H 3.682298 3.658723 4.250169 2.730022 3.053894 15 H 3.092765 2.423931 3.672499 2.667809 2.413435 16 H 2.427822 2.934708 3.663211 3.415385 3.668009 17 O 3.908575 4.454367 4.005104 2.842921 3.810334 18 H 4.593698 5.146326 4.432970 3.289847 4.333121 11 12 13 14 15 11 H 0.000000 12 H 1.785408 0.000000 13 C 2.717918 3.417199 0.000000 14 H 2.518010 3.730353 1.089851 0.000000 15 H 3.033618 3.656145 1.091794 1.775196 0.000000 16 H 3.713755 4.232403 1.089767 1.790680 1.791758 17 O 2.463030 3.254895 2.776792 2.417651 3.755409 18 H 2.810973 3.445439 3.709687 3.328717 4.645963 16 17 18 16 H 0.000000 17 O 3.161578 0.000000 18 H 4.116228 0.971243 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): 4.5686416 2.7220898 2.7122282 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 285.6512496836 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.003241 0.000172 -0.009630 Rot= 0.999999 0.001005 -0.000498 0.000262 Ang= 0.13 deg. B after Tr= -0.008732 -0.000351 0.022184 Rot= 0.999996 -0.002307 0.001202 -0.000719 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393404296 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0097 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 7 -0.001216681 -0.005388849 -0.003036819 2 6 -0.002360222 0.003748525 0.001899663 3 1 -0.000895118 0.000367285 -0.001570427 4 1 -0.000927235 0.000886188 -0.000901062 5 6 0.005550538 -0.000248370 -0.001415925 6 1 -0.001975728 -0.000987223 -0.000207785 7 1 -0.001359404 -0.000957870 0.000874074 8 1 -0.001021612 0.001885841 0.000495885 9 6 0.002646781 0.000558203 0.001767454 10 1 -0.000893605 0.000091383 0.000342122 11 1 -0.001266704 -0.000116617 -0.000492900 12 1 -0.001104724 -0.000267535 -0.000026356 13 6 -0.002819128 0.002471187 -0.004076061 14 1 0.002642416 -0.000079901 0.002051549 15 1 0.001058177 -0.001453229 0.001506799 16 1 -0.000138057 0.000033127 0.000157308 17 8 0.008590221 0.000934552 0.004252197 18 1 -0.004509914 -0.001476698 -0.001619717 ------------------------------------------------------------------- Cartesian Forces: Max 0.008590221 RMS 0.002336608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938948 RMS 0.001382766 Search for a local minimum. Step number 31 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 20 28 30 29 31 ITU= 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00226 0.00310 0.00335 0.00597 Eigenvalues --- 0.04557 0.05068 0.05316 0.05516 0.05755 Eigenvalues --- 0.05794 0.05883 0.05907 0.06148 0.06502 Eigenvalues --- 0.07409 0.10601 0.12624 0.13684 0.13890 Eigenvalues --- 0.14375 0.15533 0.15926 0.16001 0.16026 Eigenvalues --- 0.16052 0.16083 0.16624 0.17004 0.20208 Eigenvalues --- 0.25885 0.29298 0.31851 0.33212 0.33971 Eigenvalues --- 0.34278 0.34447 0.34747 0.34764 0.34792 Eigenvalues --- 0.34820 0.34884 0.35012 0.35289 0.36852 Eigenvalues --- 0.45520 0.53148 0.73063 RFO step: Lambda=-5.31699678D-04 EMin= 3.11534306D-05 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.03540829 RMS(Int)= 0.02607303 Iteration 2 RMS(Cart)= 0.02313634 RMS(Int)= 0.00161907 Iteration 3 RMS(Cart)= 0.00157341 RMS(Int)= 0.00002551 Iteration 4 RMS(Cart)= 0.00000504 RMS(Int)= 0.00002532 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88203 0.00370 0.00000 0.01602 0.01603 2.89805 R2 2.84402 0.00070 0.00000 -0.00021 -0.00021 2.84381 R3 2.85241 -0.00135 0.00000 -0.00511 -0.00511 2.84730 R4 2.85819 -0.00076 0.00000 0.00446 0.00446 2.86265 R5 2.07389 -0.00110 0.00000 -0.00399 -0.00399 2.06990 R6 2.07103 -0.00094 0.00000 -0.00345 -0.00345 2.06758 R7 2.62399 -0.00211 0.00000 -0.00816 -0.00816 2.61583 R8 2.05779 0.00088 0.00000 -0.00018 -0.00018 2.05761 R9 2.05867 0.00021 0.00000 -0.00132 -0.00132 2.05735 R10 2.06549 -0.00104 0.00000 0.00056 0.00056 2.06605 R11 2.05897 -0.00002 0.00000 -0.00026 -0.00026 2.05871 R12 2.05561 0.00026 0.00000 -0.00076 -0.00076 2.05485 R13 2.06520 -0.00110 0.00000 -0.00167 -0.00167 2.06353 R14 2.05952 -0.00093 0.00000 0.00108 0.00108 2.06060 R15 2.06319 -0.00100 0.00000 -0.00124 -0.00124 2.06195 R16 2.05936 0.00015 0.00000 -0.00131 -0.00131 2.05805 R17 1.83538 -0.00453 0.00000 0.00190 0.00190 1.83729 A1 1.89997 -0.00048 0.00000 0.00486 0.00487 1.90484 A2 1.92210 0.00017 0.00000 -0.00480 -0.00483 1.91727 A3 1.90650 -0.00019 0.00000 -0.00522 -0.00523 1.90127 A4 1.91895 -0.00003 0.00000 0.00441 0.00441 1.92337 A5 1.89522 0.00141 0.00000 0.00106 0.00107 1.89629 A6 1.92073 -0.00086 0.00000 -0.00023 -0.00026 1.92047 A7 1.85485 -0.00228 0.00000 -0.00259 -0.00251 1.85234 A8 1.86899 -0.00187 0.00000 0.00069 0.00061 1.86960 A9 1.87018 0.00594 0.00000 0.01986 0.01984 1.89002 A10 1.90670 0.00150 0.00000 0.00303 0.00300 1.90970 A11 1.95411 -0.00112 0.00000 -0.02091 -0.02090 1.93321 A12 2.00093 -0.00217 0.00000 0.00103 0.00090 2.00183 A13 1.90791 0.00002 0.00000 -0.00329 -0.00329 1.90462 A14 1.89518 0.00085 0.00000 -0.00263 -0.00263 1.89255 A15 1.91803 -0.00249 0.00000 0.00771 0.00771 1.92575 A16 1.93619 -0.00128 0.00000 0.00321 0.00320 1.93939 A17 1.90828 0.00145 0.00000 -0.00257 -0.00257 1.90571 A18 1.89820 0.00141 0.00000 -0.00228 -0.00228 1.89592 A19 1.90396 -0.00100 0.00000 0.00499 0.00499 1.90895 A20 1.89298 -0.00019 0.00000 -0.00146 -0.00145 1.89153 A21 1.89460 0.00024 0.00000 -0.00077 -0.00077 1.89383 A22 1.93934 -0.00019 0.00000 -0.00497 -0.00497 1.93437 A23 1.91377 0.00051 0.00000 -0.00053 -0.00053 1.91323 A24 1.91848 0.00062 0.00000 0.00284 0.00284 1.92132 A25 1.91649 -0.00348 0.00000 0.00266 0.00266 1.91915 A26 1.89189 -0.00031 0.00000 0.00713 0.00712 1.89901 A27 1.89845 0.00044 0.00000 0.00235 0.00234 1.90079 A28 1.90096 0.00280 0.00000 -0.00552 -0.00554 1.89543 A29 1.92827 0.00067 0.00000 -0.00362 -0.00362 1.92465 A30 1.92744 -0.00019 0.00000 -0.00273 -0.00275 1.92469 A31 1.91529 0.00385 0.00000 0.00332 0.00332 1.91861 D1 -0.98722 -0.00036 -0.00001 -0.03220 -0.03220 -1.01942 D2 1.04919 -0.00065 -0.00001 -0.02965 -0.02968 1.01950 D3 -3.07914 -0.00092 -0.00001 -0.01666 -0.01664 -3.09578 D4 -3.09224 -0.00013 -0.00001 -0.03772 -0.03772 -3.12995 D5 -1.05583 -0.00042 -0.00001 -0.03518 -0.03520 -1.09102 D6 1.09904 -0.00068 -0.00001 -0.02218 -0.02215 1.07688 D7 1.07962 0.00095 -0.00001 -0.03110 -0.03111 1.04850 D8 3.11603 0.00066 0.00000 -0.02855 -0.02860 3.08743 D9 -1.01230 0.00040 -0.00001 -0.01556 -0.01555 -1.02785 D10 0.97070 0.00071 0.00001 -0.00670 -0.00670 0.96400 D11 3.08521 -0.00032 0.00001 -0.00638 -0.00638 3.07883 D12 -1.12366 0.00045 0.00001 -0.00623 -0.00623 -1.12989 D13 3.07765 0.00061 0.00001 -0.00685 -0.00684 3.07081 D14 -1.09103 -0.00042 0.00000 -0.00654 -0.00653 -1.09755 D15 0.98328 0.00034 0.00000 -0.00638 -0.00637 0.97691 D16 -1.10322 0.00041 0.00001 -0.00382 -0.00382 -1.10704 D17 1.01129 -0.00062 0.00000 -0.00351 -0.00350 1.00779 D18 3.08560 0.00014 0.00001 -0.00335 -0.00335 3.08226 D19 -3.11535 0.00037 0.00000 -0.00525 -0.00525 -3.12060 D20 -1.00072 -0.00058 0.00000 -0.00919 -0.00919 -1.00991 D21 1.08322 0.00019 0.00000 -0.00705 -0.00706 1.07617 D22 1.07427 0.00088 0.00000 -0.01103 -0.01102 1.06325 D23 -3.09428 -0.00007 0.00000 -0.01497 -0.01496 -3.10924 D24 -1.01034 0.00070 0.00000 -0.01283 -0.01283 -1.02316 D25 -1.01256 -0.00031 0.00000 -0.01495 -0.01495 -1.02751 D26 1.10206 -0.00126 0.00000 -0.01889 -0.01889 1.08317 D27 -3.09717 -0.00049 0.00000 -0.01676 -0.01676 -3.11393 D28 1.03017 -0.00091 0.00000 -0.00658 -0.00658 1.02358 D29 3.10497 0.00028 0.00000 -0.00748 -0.00749 3.09748 D30 -1.08190 0.00012 0.00000 -0.00524 -0.00524 -1.08714 D31 3.09997 -0.00078 0.00000 -0.00309 -0.00310 3.09687 D32 -1.10841 0.00040 0.00000 -0.00400 -0.00400 -1.11241 D33 0.98790 0.00025 0.00000 -0.00175 -0.00175 0.98615 D34 -1.08200 -0.00046 0.00000 0.00282 0.00282 -1.07918 D35 0.99281 0.00072 0.00000 0.00191 0.00191 0.99472 D36 3.08912 0.00057 0.00000 0.00416 0.00416 3.09328 D37 -2.30108 0.00022 -0.00004 0.33171 0.33158 -1.96950 D38 1.95492 0.00001 -0.00004 0.33424 0.33429 2.28921 D39 -0.22975 0.00067 -0.00004 0.34693 0.34688 0.11712 Item Value Threshold Converged? Maximum Force 0.005939 0.000002 NO RMS Force 0.001383 0.000001 NO Maximum Displacement 0.442092 0.000006 NO RMS Displacement 0.055213 0.000004 NO Predicted change in Energy=-3.595275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.648868 -1.379909 0.030414 2 6 0 -0.190061 -0.702794 1.327677 3 1 0 -0.587147 -1.312745 2.146253 4 1 0 0.903261 -0.741901 1.342170 5 6 0 -0.132198 -2.793030 0.001986 6 1 0 -0.457129 -3.309903 0.903560 7 1 0 -0.517142 -3.282448 -0.891074 8 1 0 0.960263 -2.797388 -0.040784 9 6 0 -0.130782 -0.612499 -1.158240 10 1 0 -0.478759 -1.087611 -2.074766 11 1 0 -0.494022 0.410197 -1.090841 12 1 0 0.960753 -0.625344 -1.130170 13 6 0 -2.163033 -1.417129 0.004263 14 1 0 -2.561450 -0.404233 0.070014 15 1 0 -2.487782 -1.858276 -0.939405 16 1 0 -2.515826 -2.016565 0.842293 17 8 0 -0.723639 0.573971 1.363520 18 1 0 -0.012316 1.232604 1.289408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.533584 0.000000 3 H 2.117804 1.095346 0.000000 4 H 2.129991 1.094117 1.787101 0.000000 5 C 1.504882 2.475862 2.645015 2.659962 0.000000 6 H 2.126975 2.654847 2.355808 2.938992 1.088839 7 H 2.118053 3.418253 3.620772 3.668693 1.088701 8 H 2.145605 2.753770 3.062968 2.478071 1.093307 9 C 1.506728 2.488262 3.408561 2.708881 2.469989 10 H 2.132172 3.436284 4.228408 3.702019 2.709513 11 H 2.117940 2.679622 3.668239 3.033030 3.403800 12 H 2.123017 2.715029 3.688287 2.475753 2.678653 13 C 1.514848 2.480790 2.661284 3.412929 2.453038 14 H 2.147436 2.700804 3.005667 3.706295 3.407675 15 H 2.133305 3.428458 3.664874 4.236869 2.703472 16 H 2.133076 2.714917 2.432175 3.683043 2.643993 17 O 2.366518 1.384240 2.047192 2.092553 3.679711 18 H 2.969088 1.943919 2.746527 2.177093 4.228186 6 7 8 9 10 6 H 0.000000 7 H 1.795847 0.000000 8 H 1.778610 1.772288 0.000000 9 C 3.410792 2.710956 2.685670 0.000000 10 H 3.716109 2.493974 3.021788 1.089422 0.000000 11 H 4.221154 3.698117 3.675074 1.087379 1.792141 12 H 3.654216 3.049843 2.429925 1.091971 1.782736 13 C 2.702117 2.643861 3.414984 2.475659 2.695871 14 H 3.683189 3.658826 4.259334 2.731324 3.066707 15 H 3.102788 2.431877 3.684897 2.674940 2.432929 16 H 2.432018 2.932876 3.670518 3.414963 3.677204 17 O 3.920085 4.471891 4.021648 2.849291 3.826569 18 H 4.580513 5.039350 4.353866 3.067477 4.113227 11 12 13 14 15 11 H 0.000000 12 H 1.786131 0.000000 13 C 2.706283 3.416416 0.000000 14 H 2.507018 3.727633 1.090421 0.000000 15 H 3.023902 3.667275 1.091138 1.771608 0.000000 16 H 3.703224 4.232341 1.089073 1.788326 1.788935 17 O 2.470513 3.239448 2.807831 2.451038 3.785696 18 H 2.563977 3.202061 3.646679 3.265615 4.544126 16 17 18 16 H 0.000000 17 O 3.192881 0.000000 18 H 4.126084 0.972250 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): 4.5623084 2.7123721 2.6985557 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 285.3927419210 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= 4.71D-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= 0.003865 0.000543 0.039592 Rot= 0.999992 -0.004029 -0.000045 0.000183 Ang= -0.46 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393832291 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0097 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 7 -0.002891062 -0.005566880 -0.003125670 2 6 -0.003051755 0.004402535 0.001895753 3 1 -0.000986829 0.000502435 -0.001432161 4 1 -0.000019771 0.000394299 -0.001157100 5 6 0.005322761 0.000233736 -0.001091570 6 1 -0.002101813 -0.001325901 -0.000288523 7 1 -0.001617977 -0.001621149 0.000690921 8 1 -0.001131192 0.002699874 0.000563221 9 6 0.002315536 -0.000095248 0.001752954 10 1 -0.000970165 -0.000089547 0.000284448 11 1 -0.001310520 0.000280814 -0.000958348 12 1 -0.000327710 -0.000173074 -0.000303721 13 6 -0.002334935 0.003098602 -0.004002148 14 1 0.003377726 -0.000058052 0.002298778 15 1 0.001711268 -0.001893669 0.000827481 16 1 0.000126130 -0.000387881 0.000591756 17 8 0.009290193 0.001719715 0.002867464 18 1 -0.005399888 -0.002120609 0.000586463 ------------------------------------------------------------------- Cartesian Forces: Max 0.009290193 RMS 0.002494491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008329614 RMS 0.001744791 Search for a local minimum. Step number 32 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 29 31 32 DE= -4.28D-04 DEPred=-3.60D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.0000D-01 1.7825D+00 Trust test= 1.19D+00 RLast= 5.94D-01 DXMaxT set to 2.00D-01 ITU= 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00108 0.00233 0.00310 0.00394 Eigenvalues --- 0.02086 0.04542 0.05069 0.05476 0.05529 Eigenvalues --- 0.05735 0.05782 0.05873 0.05900 0.06457 Eigenvalues --- 0.06675 0.10475 0.12530 0.13620 0.14121 Eigenvalues --- 0.14506 0.14892 0.15891 0.15993 0.16026 Eigenvalues --- 0.16060 0.16116 0.16606 0.16963 0.19810 Eigenvalues --- 0.24290 0.26723 0.31734 0.32654 0.33648 Eigenvalues --- 0.33984 0.34323 0.34741 0.34757 0.34788 Eigenvalues --- 0.34816 0.34870 0.35041 0.35304 0.36593 Eigenvalues --- 0.38848 0.51203 0.59271 RFO step: Lambda=-4.58816688D-03 EMin= 7.05897331D-04 Quartic linear search produced a step of 0.19132. Maximum step size ( 0.200) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.05706765 RMS(Int)= 0.00204210 Iteration 2 RMS(Cart)= 0.00237544 RMS(Int)= 0.00028035 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00028033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89805 0.00445 0.00307 0.07705 0.08011 2.97817 R2 2.84381 0.00018 -0.00004 0.00486 0.00482 2.84863 R3 2.84730 -0.00075 -0.00098 -0.01282 -0.01380 2.83351 R4 2.86265 -0.00289 0.00085 0.00144 0.00230 2.86495 R5 2.06990 -0.00099 -0.00076 -0.01987 -0.02063 2.04927 R6 2.06758 -0.00005 -0.00066 -0.01201 -0.01267 2.05491 R7 2.61583 -0.00178 -0.00156 -0.04871 -0.05027 2.56556 R8 2.05761 0.00102 -0.00003 0.00638 0.00635 2.06396 R9 2.05735 0.00073 -0.00025 -0.00171 -0.00196 2.05539 R10 2.06605 -0.00116 0.00011 -0.00964 -0.00953 2.05652 R11 2.05871 0.00011 -0.00005 0.00101 0.00096 2.05967 R12 2.05485 0.00064 -0.00014 -0.00008 -0.00023 2.05462 R13 2.06353 -0.00033 -0.00032 -0.01629 -0.01661 2.04691 R14 2.06060 -0.00115 0.00021 -0.00443 -0.00422 2.05637 R15 2.06195 -0.00046 -0.00024 -0.01196 -0.01220 2.04975 R16 2.05805 0.00063 -0.00025 0.00033 0.00008 2.05813 R17 1.83729 -0.00543 0.00036 -0.00846 -0.00809 1.82919 A1 1.90484 -0.00098 0.00093 0.00543 0.00645 1.91129 A2 1.91727 0.00090 -0.00092 -0.03977 -0.04106 1.87621 A3 1.90127 -0.00018 -0.00100 -0.00935 -0.01156 1.88971 A4 1.92337 -0.00031 0.00084 0.01332 0.01425 1.93762 A5 1.89629 0.00163 0.00020 0.04988 0.05020 1.94649 A6 1.92047 -0.00106 -0.00005 -0.01863 -0.01989 1.90058 A7 1.85234 -0.00287 -0.00048 -0.01292 -0.01294 1.83940 A8 1.86960 -0.00280 0.00012 -0.03124 -0.03071 1.83889 A9 1.89002 0.00833 0.00380 0.07343 0.07775 1.96776 A10 1.90970 0.00175 0.00057 0.03726 0.03738 1.94708 A11 1.93321 -0.00208 -0.00400 -0.03447 -0.03850 1.89470 A12 2.00183 -0.00234 0.00017 -0.03036 -0.02990 1.97193 A13 1.90462 0.00047 -0.00063 -0.01610 -0.01698 1.88764 A14 1.89255 0.00154 -0.00050 -0.00702 -0.00782 1.88474 A15 1.92575 -0.00384 0.00148 0.00415 0.00563 1.93138 A16 1.93939 -0.00177 0.00061 -0.03582 -0.03580 1.90359 A17 1.90571 0.00181 -0.00049 0.02504 0.02459 1.93031 A18 1.89592 0.00172 -0.00044 0.02964 0.02916 1.92508 A19 1.90895 -0.00141 0.00095 0.00271 0.00359 1.91254 A20 1.89153 0.00047 -0.00028 -0.00270 -0.00307 1.88846 A21 1.89383 0.00065 -0.00015 0.00175 0.00156 1.89539 A22 1.93437 -0.00040 -0.00095 -0.03879 -0.03987 1.89450 A23 1.91323 0.00039 -0.00010 0.01022 0.01009 1.92332 A24 1.92132 0.00030 0.00054 0.02734 0.02783 1.94915 A25 1.91915 -0.00422 0.00051 -0.02734 -0.02696 1.89219 A26 1.89901 -0.00130 0.00136 0.02896 0.03024 1.92925 A27 1.90079 0.00011 0.00045 0.01238 0.01267 1.91346 A28 1.89543 0.00370 -0.00106 0.04968 0.04857 1.94400 A29 1.92465 0.00124 -0.00069 -0.03133 -0.03224 1.89241 A30 1.92469 0.00040 -0.00053 -0.03193 -0.03257 1.89211 A31 1.91861 0.00389 0.00063 0.05219 0.05283 1.97144 D1 -1.01942 -0.00028 -0.00616 -0.10762 -0.11368 -1.13310 D2 1.01950 -0.00102 -0.00568 -0.08607 -0.09153 0.92797 D3 -3.09578 -0.00058 -0.00318 -0.09800 -0.10120 3.08621 D4 -3.12995 0.00016 -0.00722 -0.10274 -0.10989 3.04334 D5 -1.09102 -0.00058 -0.00673 -0.08119 -0.08775 -1.17877 D6 1.07688 -0.00014 -0.00424 -0.09311 -0.09741 0.97947 D7 1.04850 0.00101 -0.00595 -0.04974 -0.05585 0.99266 D8 3.08743 0.00027 -0.00547 -0.02818 -0.03370 3.05373 D9 -1.02785 0.00071 -0.00298 -0.04011 -0.04337 -1.07121 D10 0.96400 0.00046 -0.00128 0.09645 0.09514 1.05914 D11 3.07883 -0.00048 -0.00122 0.03897 0.03805 3.11688 D12 -1.12989 0.00030 -0.00119 0.07319 0.07217 -1.05772 D13 3.07081 0.00075 -0.00131 0.05911 0.05734 3.12815 D14 -1.09755 -0.00018 -0.00125 0.00162 0.00025 -1.09730 D15 0.97691 0.00060 -0.00122 0.03585 0.03437 1.01129 D16 -1.10704 0.00029 -0.00073 0.07566 0.07489 -1.03215 D17 1.00779 -0.00065 -0.00067 0.01818 0.01780 1.02559 D18 3.08226 0.00013 -0.00064 0.05240 0.05192 3.13418 D19 -3.12060 0.00009 -0.00100 0.02020 0.01891 -3.10169 D20 -1.00991 -0.00095 -0.00176 -0.02704 -0.02904 -1.03895 D21 1.07617 0.00005 -0.00135 0.00520 0.00360 1.07977 D22 1.06325 0.00093 -0.00211 0.03037 0.02818 1.09144 D23 -3.10924 -0.00011 -0.00286 -0.01686 -0.01976 -3.12901 D24 -1.02316 0.00089 -0.00245 0.01538 0.01287 -1.01029 D25 -1.02751 -0.00022 -0.00286 -0.02801 -0.03058 -1.05809 D26 1.08317 -0.00127 -0.00361 -0.07525 -0.07853 1.00465 D27 -3.11393 -0.00026 -0.00321 -0.04301 -0.04589 3.12336 D28 1.02358 -0.00054 -0.00126 -0.05148 -0.05269 0.97089 D29 3.09748 0.00069 -0.00143 0.01027 0.00883 3.10631 D30 -1.08714 0.00047 -0.00100 -0.00386 -0.00488 -1.09202 D31 3.09687 -0.00088 -0.00059 -0.02154 -0.02199 3.07488 D32 -1.11241 0.00035 -0.00077 0.04021 0.03952 -1.07289 D33 0.98615 0.00013 -0.00033 0.02608 0.02581 1.01196 D34 -1.07918 -0.00089 0.00054 0.01461 0.01508 -1.06410 D35 0.99472 0.00034 0.00037 0.07636 0.07660 1.07132 D36 3.09328 0.00012 0.00080 0.06223 0.06289 -3.12701 D37 -1.96950 -0.00025 0.06344 -0.00536 0.05783 -1.91167 D38 2.28921 -0.00051 0.06396 -0.01357 0.05112 2.34033 D39 0.11712 0.00066 0.06636 -0.01201 0.05387 0.17099 Item Value Threshold Converged? Maximum Force 0.008330 0.000002 NO RMS Force 0.001745 0.000001 NO Maximum Displacement 0.210567 0.000006 NO RMS Displacement 0.056725 0.000004 NO Predicted change in Energy=-2.274755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.659468 -1.415836 0.014101 2 6 0 -0.202372 -0.682898 1.332272 3 1 0 -0.666913 -1.232901 2.143249 4 1 0 0.880667 -0.777875 1.353912 5 6 0 -0.090648 -2.811638 -0.008904 6 1 0 -0.474659 -3.349971 0.860365 7 1 0 -0.441202 -3.302318 -0.914087 8 1 0 0.997113 -2.783298 0.008123 9 6 0 -0.156632 -0.611010 -1.146801 10 1 0 -0.489419 -1.067253 -2.079027 11 1 0 -0.583202 0.386740 -1.078490 12 1 0 0.925574 -0.587028 -1.107614 13 6 0 -2.175070 -1.432164 -0.019561 14 1 0 -2.531888 -0.407836 0.067520 15 1 0 -2.530432 -1.898505 -0.932128 16 1 0 -2.553803 -2.001870 0.827887 17 8 0 -0.622635 0.606832 1.388432 18 1 0 0.099111 1.243825 1.287028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.575979 0.000000 3 H 2.137005 1.084429 0.000000 4 H 2.138715 1.087411 1.795857 0.000000 5 C 1.507431 2.518486 2.730615 2.633802 0.000000 6 H 2.119244 2.722153 2.482889 2.948928 1.092198 7 H 2.113762 3.458979 3.698748 3.641973 1.087663 8 H 2.148080 2.757501 3.119531 2.417938 1.088264 9 C 1.499427 2.480537 3.386970 2.712453 2.478291 10 H 2.128758 3.444864 4.229251 3.707553 2.736293 11 H 2.109229 2.664757 3.606916 3.068521 3.408260 12 H 2.111285 2.689702 3.677129 2.469322 2.681186 13 C 1.516064 2.506071 2.644238 3.413510 2.499575 14 H 2.127175 2.664940 2.909900 3.665688 3.426916 15 H 2.151471 3.467719 3.657004 4.256452 2.763819 16 H 2.143406 2.742867 2.425252 3.683809 2.724532 17 O 2.445675 1.357637 1.989051 2.044143 3.731151 18 H 3.044598 1.950692 2.730216 2.168542 4.261716 6 7 8 9 10 6 H 0.000000 7 H 1.775408 0.000000 8 H 1.792637 1.785666 0.000000 9 C 3.410537 2.716298 2.717317 0.000000 10 H 3.721699 2.520897 3.083955 1.089932 0.000000 11 H 4.211169 3.695448 3.705031 1.087259 1.767474 12 H 3.669802 3.046034 2.464465 1.083181 1.782264 13 C 2.709917 2.702582 3.448053 2.453376 2.686257 14 H 3.676541 3.703045 4.254432 2.675387 3.035485 15 H 3.089658 2.517121 3.756394 2.708995 2.484369 16 H 2.478159 3.031291 3.727150 3.402986 3.685829 17 O 3.994626 4.540480 4.002726 2.850913 3.852737 18 H 4.649109 5.079789 4.319689 3.070723 4.125261 11 12 13 14 15 11 H 0.000000 12 H 1.795961 0.000000 13 C 2.638898 3.392949 0.000000 14 H 2.396260 3.656103 1.088186 0.000000 15 H 3.005906 3.700641 1.084682 1.794823 0.000000 16 H 3.636343 4.225400 1.089115 1.766234 1.763202 17 O 2.477034 3.170568 2.924038 2.533694 3.911700 18 H 2.606879 3.125599 3.746997 3.337265 4.659762 16 17 18 16 H 0.000000 17 O 3.293773 0.000000 18 H 4.217025 0.967967 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): 4.5605294 2.6473458 2.6242174 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 284.1042654450 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= 4.61D-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= 0.028997 -0.007787 -0.008547 Rot= 0.999990 -0.000218 -0.003552 0.002528 Ang= -0.50 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.392411762 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0095 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 7 -0.002859183 0.011090940 0.003227905 2 6 0.005198700 -0.008327688 0.000562597 3 1 -0.001138187 -0.007691625 0.002347403 4 1 0.004174566 -0.004541321 0.000279753 5 6 -0.008755641 0.001912457 0.003946001 6 1 0.001811377 -0.000188453 -0.000152264 7 1 0.000544658 -0.001111325 -0.001920427 8 1 0.001074816 0.002113311 0.000034119 9 6 -0.005533647 -0.002012014 -0.004194250 10 1 0.000884932 -0.002126821 0.000055974 11 1 0.001909898 0.001843822 0.000819343 12 1 0.005214097 0.001435487 -0.001086405 13 6 0.001426742 -0.001310091 0.007048171 14 1 0.000740405 0.001171591 -0.001919667 15 1 0.002013439 0.000089992 -0.005211500 16 1 0.002287402 -0.001712559 0.002152474 17 8 -0.008421219 0.011934280 -0.003774611 18 1 -0.000573155 -0.002569983 -0.002214614 ------------------------------------------------------------------- Cartesian Forces: Max 0.011934280 RMS 0.004061256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013254357 RMS 0.003128197 Search for a local minimum. Step number 33 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 29 31 33 32 DE= 1.42D-03 DEPred=-2.27D-03 R=-6.24D-01 Trust test=-6.24D-01 RLast= 4.16D-01 DXMaxT set to 1.00D-01 ITU= -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67745. Iteration 1 RMS(Cart)= 0.03810621 RMS(Int)= 0.00093192 Iteration 2 RMS(Cart)= 0.00112161 RMS(Int)= 0.00006118 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00006117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97817 -0.00777 -0.05427 0.00000 -0.05427 2.92389 R2 2.84863 -0.00456 -0.00326 0.00000 -0.00326 2.84537 R3 2.83351 0.00378 0.00935 0.00000 0.00935 2.84285 R4 2.86495 -0.00649 -0.00156 0.00000 -0.00156 2.86339 R5 2.04927 0.00614 0.01398 0.00000 0.01398 2.06325 R6 2.05491 0.00456 0.00859 0.00000 0.00859 2.06349 R7 2.56556 0.01143 0.03406 0.00000 0.03406 2.59962 R8 2.06396 -0.00067 -0.00430 0.00000 -0.00430 2.05966 R9 2.05539 0.00192 0.00133 0.00000 0.00133 2.05671 R10 2.05652 0.00113 0.00646 0.00000 0.00646 2.06298 R11 2.05967 0.00057 -0.00065 0.00000 -0.00065 2.05902 R12 2.05462 0.00099 0.00015 0.00000 0.00015 2.05478 R13 2.04691 0.00520 0.01125 0.00000 0.01125 2.05817 R14 2.05637 0.00071 0.00286 0.00000 0.00286 2.05924 R15 2.04975 0.00369 0.00827 0.00000 0.00827 2.05802 R16 2.05813 0.00178 -0.00005 0.00000 -0.00005 2.05808 R17 1.82919 -0.00189 0.00548 0.00000 0.00548 1.83468 A1 1.91129 -0.00157 -0.00437 0.00000 -0.00439 1.90690 A2 1.87621 0.00272 0.02782 0.00000 0.02790 1.90411 A3 1.88971 -0.00022 0.00783 0.00000 0.00810 1.89781 A4 1.93762 -0.00082 -0.00965 0.00000 -0.00968 1.92794 A5 1.94649 -0.00055 -0.03401 0.00000 -0.03403 1.91245 A6 1.90058 0.00058 0.01347 0.00000 0.01374 1.91432 A7 1.83940 -0.00036 0.00877 0.00000 0.00867 1.84807 A8 1.83889 0.00109 0.02080 0.00000 0.02071 1.85961 A9 1.96776 -0.01325 -0.05267 0.00000 -0.05279 1.91497 A10 1.94708 -0.00173 -0.02532 0.00000 -0.02523 1.92186 A11 1.89470 0.00651 0.02608 0.00000 0.02610 1.92080 A12 1.97193 0.00678 0.02026 0.00000 0.02019 1.99212 A13 1.88764 0.00228 0.01150 0.00000 0.01156 1.89920 A14 1.88474 0.00155 0.00530 0.00000 0.00536 1.89010 A15 1.93138 -0.00402 -0.00381 0.00000 -0.00381 1.92756 A16 1.90359 -0.00025 0.02425 0.00000 0.02438 1.92797 A17 1.93031 0.00013 -0.01666 0.00000 -0.01667 1.91363 A18 1.92508 0.00041 -0.01976 0.00000 -0.01975 1.90533 A19 1.91254 -0.00205 -0.00243 0.00000 -0.00241 1.91012 A20 1.88846 0.00115 0.00208 0.00000 0.00210 1.89056 A21 1.89539 0.00227 -0.00106 0.00000 -0.00105 1.89434 A22 1.89450 0.00146 0.02701 0.00000 0.02703 1.92154 A23 1.92332 -0.00075 -0.00683 0.00000 -0.00682 1.91649 A24 1.94915 -0.00210 -0.01886 0.00000 -0.01884 1.93031 A25 1.89219 -0.00018 0.01827 0.00000 0.01829 1.91048 A26 1.92925 -0.00445 -0.02049 0.00000 -0.02047 1.90878 A27 1.91346 -0.00305 -0.00858 0.00000 -0.00855 1.90491 A28 1.94400 0.00104 -0.03291 0.00000 -0.03289 1.91111 A29 1.89241 0.00268 0.02184 0.00000 0.02188 1.91430 A30 1.89211 0.00400 0.02207 0.00000 0.02209 1.91420 A31 1.97144 -0.00322 -0.03579 0.00000 -0.03579 1.93565 D1 -1.13310 0.00159 0.07701 0.00000 0.07699 -1.05611 D2 0.92797 -0.00004 0.06201 0.00000 0.06196 0.98993 D3 3.08621 0.00106 0.06856 0.00000 0.06856 -3.12841 D4 3.04334 0.00185 0.07445 0.00000 0.07444 3.11778 D5 -1.17877 0.00022 0.05944 0.00000 0.05941 -1.11936 D6 0.97947 0.00133 0.06599 0.00000 0.06601 1.04548 D7 0.99266 -0.00017 0.03783 0.00000 0.03787 1.03052 D8 3.05373 -0.00180 0.02283 0.00000 0.02283 3.07657 D9 -1.07121 -0.00070 0.02938 0.00000 0.02944 -1.04178 D10 1.05914 -0.00211 -0.06445 0.00000 -0.06445 0.99470 D11 3.11688 -0.00033 -0.02577 0.00000 -0.02584 3.09104 D12 -1.05772 -0.00127 -0.04889 0.00000 -0.04893 -1.10665 D13 3.12815 -0.00025 -0.03885 0.00000 -0.03875 3.08940 D14 -1.09730 0.00153 -0.00017 0.00000 -0.00014 -1.09744 D15 1.01129 0.00059 -0.02329 0.00000 -0.02323 0.98806 D16 -1.03215 -0.00046 -0.05073 0.00000 -0.05072 -1.08287 D17 1.02559 0.00132 -0.01206 0.00000 -0.01212 1.01347 D18 3.13418 0.00039 -0.03517 0.00000 -0.03521 3.09897 D19 -3.10169 -0.00137 -0.01281 0.00000 -0.01275 -3.11444 D20 -1.03895 -0.00011 0.01967 0.00000 0.01972 -1.01923 D21 1.07977 -0.00062 -0.00244 0.00000 -0.00238 1.07738 D22 1.09144 -0.00067 -0.01909 0.00000 -0.01908 1.07236 D23 -3.12901 0.00060 0.01339 0.00000 0.01340 -3.11561 D24 -1.01029 0.00008 -0.00872 0.00000 -0.00871 -1.01900 D25 -1.05809 0.00016 0.02072 0.00000 0.02065 -1.03744 D26 1.00465 0.00142 0.05320 0.00000 0.05312 1.05777 D27 3.12336 0.00091 0.03109 0.00000 0.03102 -3.12880 D28 0.97089 0.00281 0.03569 0.00000 0.03568 1.00658 D29 3.10631 0.00118 -0.00598 0.00000 -0.00598 3.10033 D30 -1.09202 0.00143 0.00331 0.00000 0.00331 -1.08871 D31 3.07488 0.00038 0.01490 0.00000 0.01487 3.08975 D32 -1.07289 -0.00125 -0.02677 0.00000 -0.02679 -1.09968 D33 1.01196 -0.00100 -0.01749 0.00000 -0.01750 0.99446 D34 -1.06410 -0.00061 -0.01022 0.00000 -0.01021 -1.07430 D35 1.07132 -0.00224 -0.05189 0.00000 -0.05187 1.01945 D36 -3.12701 -0.00200 -0.04261 0.00000 -0.04258 3.11360 D37 -1.91167 0.00102 -0.03918 0.00000 -0.03913 -1.95080 D38 2.34033 0.00506 -0.03463 0.00000 -0.03479 2.30555 D39 0.17099 -0.00225 -0.03649 0.00000 -0.03639 0.13460 Item Value Threshold Converged? Maximum Force 0.013254 0.000002 NO RMS Force 0.003128 0.000001 NO Maximum Displacement 0.141638 0.000006 NO RMS Displacement 0.038328 0.000004 NO Predicted change in Energy=-3.933784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.652487 -1.391486 0.025167 2 6 0 -0.194024 -0.696710 1.329431 3 1 0 -0.613195 -1.287745 2.146165 4 1 0 0.896309 -0.753950 1.345601 5 6 0 -0.118809 -2.799184 -0.001670 6 1 0 -0.463113 -3.322726 0.890120 7 1 0 -0.492583 -3.289213 -0.898724 8 1 0 0.972602 -2.792779 -0.025048 9 6 0 -0.139081 -0.611814 -1.154521 10 1 0 -0.482015 -1.080859 -2.076254 11 1 0 -0.522958 0.403240 -1.086593 12 1 0 0.949594 -0.612676 -1.122864 13 6 0 -2.167146 -1.422142 -0.003475 14 1 0 -2.552315 -0.405376 0.069184 15 1 0 -2.501646 -1.871705 -0.937308 16 1 0 -2.528389 -2.012193 0.837627 17 8 0 -0.690781 0.585430 1.371714 18 1 0 0.024160 1.236885 1.287728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.547258 0.000000 3 H 2.123897 1.091825 0.000000 4 H 2.132784 1.091954 1.790095 0.000000 5 C 1.505704 2.489555 2.672463 2.651148 0.000000 6 H 2.124545 2.676072 2.396105 2.941785 1.089923 7 H 2.116721 3.431455 3.645787 3.659723 1.088366 8 H 2.146405 2.754839 3.081241 2.457911 1.091680 9 C 1.504373 2.486010 3.402381 2.709768 2.472664 10 H 2.131084 3.439360 4.229519 3.703476 2.718171 11 H 2.115143 2.674931 3.649424 3.044499 3.405277 12 H 2.119241 2.707152 3.685726 2.473078 2.679436 13 C 1.515240 2.489197 2.655895 3.413392 2.468184 14 H 2.140957 2.689728 2.975334 3.693745 3.414277 15 H 2.139243 3.441489 3.662659 4.243484 2.722783 16 H 2.136441 2.724267 2.430034 3.683717 2.670178 17 O 2.392249 1.375659 2.028443 2.076890 3.697154 18 H 2.993367 1.946312 2.741695 2.174262 4.239438 6 7 8 9 10 6 H 0.000000 7 H 1.789401 0.000000 8 H 1.783159 1.776660 0.000000 9 C 3.410953 2.712722 2.695952 0.000000 10 H 3.718292 2.502701 3.042042 1.089586 0.000000 11 H 4.218269 3.697354 3.684849 1.087341 1.784280 12 H 3.659538 3.048600 2.441019 1.089136 1.782597 13 C 2.704525 2.663002 3.425949 2.468721 2.693056 14 H 3.680982 3.673670 4.258357 2.713626 3.057012 15 H 3.098479 2.459095 3.708233 2.686303 2.449806 16 H 2.446552 2.964827 3.689236 3.411526 3.680453 17 O 3.944293 4.495223 4.016227 2.849496 3.835177 18 H 4.602779 5.053034 4.342938 3.067395 4.116373 11 12 13 14 15 11 H 0.000000 12 H 1.789360 0.000000 13 C 2.684868 3.409154 0.000000 14 H 2.471431 3.705039 1.089700 0.000000 15 H 3.018753 3.678403 1.089055 1.779245 0.000000 16 H 3.682213 4.230667 1.089087 1.781274 1.780687 17 O 2.470755 3.217018 2.846251 2.478627 3.827314 18 H 2.575209 3.176202 3.679599 3.289391 4.581901 16 17 18 16 H 0.000000 17 O 3.226407 0.000000 18 H 4.156273 0.970869 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): 4.5613711 2.6847471 2.6798874 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 284.9511304350 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.009452 -0.002433 -0.002721 Rot= 0.999999 -0.000070 -0.001158 0.000843 Ang= -0.16 deg. B after Tr= -0.019623 0.005263 0.005674 Rot= 0.999996 0.000149 0.002390 -0.001687 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394260903 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -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 7 -0.002788742 0.000079174 -0.000649459 2 6 -0.000554796 0.000578351 0.001053518 3 1 -0.000844354 -0.002095672 -0.000280995 4 1 0.001349566 -0.001127749 -0.000679354 5 6 0.000799105 0.000915583 0.000727768 6 1 -0.000849474 -0.000960500 -0.000309484 7 1 -0.000958053 -0.001459267 -0.000157769 8 1 -0.000449133 0.002503483 0.000357769 9 6 -0.000251427 -0.000659205 -0.000114387 10 1 -0.000395618 -0.000758459 0.000236844 11 1 -0.000262868 0.000737130 -0.000387707 12 1 0.001432742 0.000299837 -0.000565765 13 6 -0.001035410 0.001664563 -0.000432478 14 1 0.002557332 0.000342232 0.000935613 15 1 0.001846537 -0.001185653 -0.001082617 16 1 0.000840559 -0.000796999 0.001082136 17 8 0.003389369 0.004227622 0.000528923 18 1 -0.003825335 -0.002304468 -0.000262555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227622 RMS 0.001403379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004340267 RMS 0.001245682 Search for a local minimum. Step number 34 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 29 33 32 34 ITU= 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00227 0.00265 0.00310 0.00512 Eigenvalues --- 0.04473 0.04955 0.05194 0.05507 0.05645 Eigenvalues --- 0.05736 0.05805 0.05855 0.05897 0.06463 Eigenvalues --- 0.07225 0.10490 0.12622 0.13842 0.14326 Eigenvalues --- 0.14634 0.15707 0.15897 0.15998 0.16024 Eigenvalues --- 0.16062 0.16414 0.16684 0.16863 0.18418 Eigenvalues --- 0.24884 0.30728 0.31759 0.32271 0.33987 Eigenvalues --- 0.34209 0.34325 0.34724 0.34768 0.34795 Eigenvalues --- 0.34822 0.34856 0.35145 0.35307 0.37363 Eigenvalues --- 0.37669 0.50499 0.57145 RFO step: Lambda=-6.59216997D-04 EMin= 7.46990230D-04 Quartic linear search produced a step of -0.00081. Iteration 1 RMS(Cart)= 0.03171749 RMS(Int)= 0.00458502 Iteration 2 RMS(Cart)= 0.00441872 RMS(Int)= 0.00006833 Iteration 3 RMS(Cart)= 0.00005852 RMS(Int)= 0.00002375 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92389 -0.00016 -0.00002 0.01145 0.01143 2.93532 R2 2.84537 -0.00146 0.00000 -0.00297 -0.00297 2.84240 R3 2.84285 0.00063 0.00000 -0.00094 -0.00093 2.84192 R4 2.86339 -0.00422 0.00000 -0.00634 -0.00635 2.85704 R5 2.06325 0.00125 0.00001 -0.00023 -0.00022 2.06303 R6 2.06349 0.00140 0.00000 0.00164 0.00165 2.06514 R7 2.59962 0.00196 0.00001 -0.00311 -0.00310 2.59652 R8 2.05966 0.00048 0.00000 0.00094 0.00094 2.06060 R9 2.05671 0.00112 0.00000 0.00192 0.00192 2.05864 R10 2.06298 -0.00044 0.00000 -0.00081 -0.00081 2.06216 R11 2.05902 0.00025 0.00000 0.00051 0.00051 2.05953 R12 2.05478 0.00076 0.00000 0.00190 0.00190 2.05668 R13 2.05817 0.00142 0.00000 0.00240 0.00241 2.06058 R14 2.05924 -0.00052 0.00000 -0.00098 -0.00098 2.05825 R15 2.05802 0.00085 0.00000 0.00129 0.00130 2.05931 R16 2.05808 0.00099 0.00000 0.00171 0.00171 2.05978 R17 1.83468 -0.00434 0.00000 -0.00486 -0.00486 1.82981 A1 1.90690 -0.00119 0.00000 -0.00795 -0.00794 1.89896 A2 1.90411 0.00151 0.00001 0.00663 0.00664 1.91075 A3 1.89781 -0.00027 0.00000 -0.00126 -0.00126 1.89655 A4 1.92794 -0.00043 0.00000 -0.00124 -0.00124 1.92670 A5 1.91245 0.00096 -0.00001 0.00401 0.00399 1.91645 A6 1.91432 -0.00059 0.00000 -0.00023 -0.00023 1.91409 A7 1.84807 -0.00191 0.00000 -0.01158 -0.01156 1.83651 A8 1.85961 -0.00138 0.00001 -0.00743 -0.00753 1.85208 A9 1.91497 0.00110 -0.00002 0.01777 0.01775 1.93272 A10 1.92186 0.00055 -0.00001 0.00309 0.00302 1.92488 A11 1.92080 0.00068 0.00001 -0.01065 -0.01056 1.91024 A12 1.99212 0.00071 0.00001 0.00775 0.00773 1.99985 A13 1.89920 0.00102 0.00000 0.00277 0.00277 1.90197 A14 1.89010 0.00151 0.00000 0.00547 0.00548 1.89558 A15 1.92756 -0.00390 0.00000 -0.01177 -0.01176 1.91580 A16 1.92797 -0.00128 0.00001 -0.00691 -0.00691 1.92106 A17 1.91363 0.00129 -0.00001 0.00425 0.00425 1.91788 A18 1.90533 0.00132 -0.00001 0.00602 0.00603 1.91137 A19 1.91012 -0.00162 0.00000 -0.00404 -0.00404 1.90608 A20 1.89056 0.00066 0.00000 0.00422 0.00420 1.89476 A21 1.89434 0.00118 0.00000 0.00633 0.00631 1.90065 A22 1.92154 0.00021 0.00001 -0.00559 -0.00558 1.91596 A23 1.91649 0.00003 0.00000 -0.00179 -0.00179 1.91470 A24 1.93031 -0.00046 -0.00001 0.00107 0.00102 1.93133 A25 1.91048 -0.00297 0.00001 -0.00962 -0.00964 1.90084 A26 1.90878 -0.00233 -0.00001 -0.00612 -0.00614 1.90264 A27 1.90491 -0.00091 0.00000 -0.00349 -0.00352 1.90139 A28 1.91111 0.00288 -0.00001 0.01230 0.01227 1.92338 A29 1.91430 0.00172 0.00001 0.00326 0.00324 1.91753 A30 1.91420 0.00157 0.00001 0.00355 0.00355 1.91775 A31 1.93565 0.00152 -0.00001 0.00630 0.00628 1.94193 D1 -1.05611 0.00032 0.00003 -0.01830 -0.01832 -1.07443 D2 0.98993 -0.00063 0.00002 -0.02384 -0.02380 0.96613 D3 -3.12841 0.00002 0.00003 -0.00842 -0.00839 -3.13680 D4 3.11778 0.00063 0.00003 -0.01598 -0.01599 3.10179 D5 -1.11936 -0.00031 0.00002 -0.02153 -0.02147 -1.14084 D6 1.04548 0.00034 0.00003 -0.00611 -0.00606 1.03942 D7 1.03052 0.00062 0.00001 -0.01886 -0.01888 1.01165 D8 3.07657 -0.00032 0.00001 -0.02440 -0.02436 3.05221 D9 -1.04178 0.00033 0.00001 -0.00898 -0.00895 -1.05073 D10 0.99470 -0.00041 -0.00002 0.01973 0.01970 1.01439 D11 3.09104 -0.00048 -0.00001 0.01622 0.01620 3.10724 D12 -1.10665 -0.00025 -0.00002 0.01997 0.01994 -1.08671 D13 3.08940 0.00045 -0.00001 0.02212 0.02211 3.11151 D14 -1.09744 0.00038 0.00000 0.01860 0.01862 -1.07883 D15 0.98806 0.00061 -0.00001 0.02236 0.02235 1.01041 D16 -1.08287 0.00006 -0.00002 0.02365 0.02363 -1.05924 D17 1.01347 0.00000 0.00000 0.02013 0.02013 1.03360 D18 3.09897 0.00023 -0.00001 0.02388 0.02387 3.12284 D19 -3.11444 -0.00035 0.00000 -0.02015 -0.02016 -3.13460 D20 -1.01923 -0.00066 0.00001 -0.02677 -0.02677 -1.04600 D21 1.07738 -0.00014 0.00000 -0.01938 -0.01938 1.05801 D22 1.07236 0.00042 -0.00001 -0.01378 -0.01379 1.05857 D23 -3.11561 0.00011 0.00001 -0.02040 -0.02040 -3.13602 D24 -1.01900 0.00063 0.00000 -0.01301 -0.01301 -1.03201 D25 -1.03744 -0.00012 0.00001 -0.01783 -0.01782 -1.05526 D26 1.05777 -0.00043 0.00002 -0.02445 -0.02443 1.03334 D27 -3.12880 0.00008 0.00001 -0.01706 -0.01704 3.13735 D28 1.00658 0.00054 0.00001 -0.01529 -0.01527 0.99131 D29 3.10033 0.00083 0.00000 -0.00985 -0.00985 3.09048 D30 -1.08871 0.00079 0.00000 -0.01132 -0.01132 -1.10003 D31 3.08975 -0.00049 0.00001 -0.02333 -0.02332 3.06643 D32 -1.09968 -0.00020 -0.00001 -0.01788 -0.01790 -1.11758 D33 0.99446 -0.00025 -0.00001 -0.01936 -0.01937 0.97509 D34 -1.07430 -0.00078 0.00000 -0.02246 -0.02245 -1.09675 D35 1.01945 -0.00049 -0.00002 -0.01701 -0.01703 1.00242 D36 3.11360 -0.00054 -0.00002 -0.01849 -0.01850 3.09509 D37 -1.95080 0.00014 -0.00002 0.21148 0.21138 -1.73942 D38 2.30555 0.00142 -0.00001 0.22132 0.22130 2.52685 D39 0.13460 -0.00037 -0.00001 0.21985 0.21992 0.35452 Item Value Threshold Converged? Maximum Force 0.004340 0.000002 NO RMS Force 0.001246 0.000001 NO Maximum Displacement 0.241070 0.000006 NO RMS Displacement 0.033439 0.000004 NO Predicted change in Energy=-3.813404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.654639 -1.388761 0.028940 2 6 0 -0.193542 -0.704963 1.345211 3 1 0 -0.634431 -1.300188 2.147176 4 1 0 0.895818 -0.789534 1.365515 5 6 0 -0.118014 -2.793587 -0.001326 6 1 0 -0.478482 -3.329826 0.877040 7 1 0 -0.472199 -3.281535 -0.908638 8 1 0 0.973023 -2.771979 -0.001204 9 6 0 -0.142026 -0.606522 -1.148763 10 1 0 -0.473902 -1.085894 -2.069546 11 1 0 -0.542802 0.403890 -1.094486 12 1 0 0.947735 -0.590440 -1.114758 13 6 0 -2.166018 -1.417062 0.002123 14 1 0 -2.539954 -0.398943 0.101734 15 1 0 -2.496321 -1.848538 -0.942475 16 1 0 -2.523290 -2.025810 0.832701 17 8 0 -0.668365 0.582410 1.416875 18 1 0 0.011533 1.222280 1.160160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.553306 0.000000 3 H 2.120183 1.091707 0.000000 4 H 2.132937 1.092826 1.792602 0.000000 5 C 1.504134 2.486205 2.667019 2.629133 0.000000 6 H 2.125568 2.681469 2.399374 2.929231 1.090421 7 H 2.120125 3.434560 3.645553 3.640510 1.089383 8 H 2.136231 2.728784 3.060329 2.409144 1.091250 9 C 1.503879 2.496447 3.403945 2.726207 2.469906 10 H 2.127919 3.447358 4.225214 3.709933 2.705624 11 H 2.118535 2.702527 3.663420 3.089577 3.405774 12 H 2.124373 2.714235 3.694212 2.488792 2.688756 13 C 1.511882 2.490308 2.638308 3.409907 2.467621 14 H 2.130599 2.673113 2.937191 3.681607 3.407453 15 H 2.132331 3.441520 3.648735 4.237323 2.726760 16 H 2.131601 2.726726 2.412916 3.674584 2.659029 17 O 2.410824 1.374018 2.019571 2.081234 3.702910 18 H 2.922495 1.946937 2.784657 2.207152 4.182465 6 7 8 9 10 6 H 0.000000 7 H 1.786342 0.000000 8 H 1.785881 1.780941 0.000000 9 C 3.410786 2.705987 2.692476 0.000000 10 H 3.703731 2.483656 3.035541 1.089854 0.000000 11 H 4.222758 3.690783 3.684987 1.088347 1.781838 12 H 3.674995 3.049704 2.449440 1.090410 1.782736 13 C 2.696651 2.678576 3.418975 2.465372 2.695319 14 H 3.666175 3.688604 4.240625 2.712359 3.074887 15 H 3.094596 2.480261 3.711479 2.669805 2.437641 16 H 2.425627 2.969188 3.671018 3.407491 3.675116 17 O 3.953868 4.514041 3.994626 2.876298 3.869909 18 H 4.587149 4.979786 4.269348 2.949444 3.999289 11 12 13 14 15 11 H 0.000000 12 H 1.791871 0.000000 13 C 2.674556 3.409719 0.000000 14 H 2.462539 3.698716 1.089182 0.000000 15 H 2.985427 3.670696 1.089742 1.787065 0.000000 16 H 3.679650 4.230946 1.089989 1.783617 1.784210 17 O 2.520827 3.224364 2.870954 2.489075 3.849346 18 H 2.461803 3.055761 3.612327 3.202923 4.487797 16 17 18 16 H 0.000000 17 O 3.253433 0.000000 18 H 4.133116 0.968296 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): 4.5536195 2.6765087 2.6710626 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 284.8145177243 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= 0.008956 0.001095 0.026860 Rot= 0.999995 -0.002892 -0.000960 0.001151 Ang= -0.37 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394588217 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -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 7 -0.002052052 0.000154810 -0.000071899 2 6 -0.000660886 0.000855923 0.000426278 3 1 -0.000182221 -0.000551974 0.000186059 4 1 0.000971215 -0.000221169 -0.000466438 5 6 0.000695088 0.000492905 0.000248392 6 1 -0.000297815 -0.000399623 -0.000180987 7 1 -0.000442509 -0.000747903 -0.000033634 8 1 -0.000226045 0.001017210 0.000094825 9 6 -0.000073963 -0.000516246 -0.000065223 10 1 -0.000174833 -0.000433547 0.000126825 11 1 -0.000123318 0.000329105 -0.000245381 12 1 0.000637665 0.000130491 -0.000187809 13 6 -0.000371680 0.000835065 -0.000444770 14 1 0.001125337 0.000184493 0.000440492 15 1 0.000757071 -0.000459005 -0.000412829 16 1 0.000394240 -0.000321471 0.000366678 17 8 0.000903812 0.000296624 -0.000785983 18 1 -0.000879106 -0.000645689 0.001005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052052 RMS 0.000590753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001907871 RMS 0.000542858 Search for a local minimum. Step number 35 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 33 32 34 35 DE= -3.27D-04 DEPred=-3.81D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.6818D-01 1.1879D+00 Trust test= 8.58D-01 RLast= 3.96D-01 DXMaxT set to 1.68D-01 ITU= 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00223 0.00293 0.00322 0.00523 Eigenvalues --- 0.04307 0.04784 0.05026 0.05393 0.05649 Eigenvalues --- 0.05763 0.05832 0.05865 0.05907 0.06486 Eigenvalues --- 0.07250 0.10458 0.11157 0.12649 0.14061 Eigenvalues --- 0.14374 0.15444 0.15739 0.15977 0.16020 Eigenvalues --- 0.16064 0.16110 0.16592 0.16702 0.16868 Eigenvalues --- 0.23262 0.27958 0.30903 0.31998 0.33974 Eigenvalues --- 0.34014 0.34323 0.34725 0.34766 0.34775 Eigenvalues --- 0.34819 0.34856 0.34990 0.35211 0.36169 Eigenvalues --- 0.37243 0.49942 0.54956 RFO step: Lambda=-4.35939140D-04 EMin= 1.95730252D-03 Quartic linear search produced a step of -0.06812. Iteration 1 RMS(Cart)= 0.03246308 RMS(Int)= 0.00202358 Iteration 2 RMS(Cart)= 0.00193773 RMS(Int)= 0.00003054 Iteration 3 RMS(Cart)= 0.00000719 RMS(Int)= 0.00003022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93532 0.00024 -0.00078 -0.00128 -0.00206 2.93327 R2 2.84240 -0.00044 0.00020 -0.00153 -0.00133 2.84107 R3 2.84192 0.00013 0.00006 0.00256 0.00262 2.84454 R4 2.85704 -0.00191 0.00043 -0.00792 -0.00748 2.84956 R5 2.06303 0.00051 0.00002 0.00395 0.00397 2.06700 R6 2.06514 0.00098 -0.00011 0.00471 0.00460 2.06974 R7 2.59652 -0.00032 0.00021 0.00174 0.00196 2.59847 R8 2.06060 0.00015 -0.00006 0.00147 0.00141 2.06201 R9 2.05864 0.00051 -0.00013 0.00289 0.00276 2.06140 R10 2.06216 -0.00021 0.00006 -0.00217 -0.00211 2.06005 R11 2.05953 0.00014 -0.00003 0.00080 0.00076 2.06029 R12 2.05668 0.00034 -0.00013 0.00220 0.00207 2.05875 R13 2.06058 0.00063 -0.00016 0.00256 0.00240 2.06298 R14 2.05825 -0.00017 0.00007 -0.00237 -0.00230 2.05595 R15 2.05931 0.00031 -0.00009 0.00082 0.00073 2.06005 R16 2.05978 0.00033 -0.00012 0.00245 0.00234 2.06212 R17 1.82981 -0.00131 0.00033 -0.00753 -0.00720 1.82262 A1 1.89896 -0.00067 0.00054 -0.01338 -0.01283 1.88613 A2 1.91075 0.00091 -0.00045 0.00938 0.00888 1.91963 A3 1.89655 -0.00014 0.00009 0.00274 0.00285 1.89940 A4 1.92670 -0.00041 0.00008 -0.00658 -0.00648 1.92022 A5 1.91645 0.00070 -0.00027 0.01091 0.01065 1.92709 A6 1.91409 -0.00039 0.00002 -0.00297 -0.00296 1.91114 A7 1.83651 -0.00068 0.00079 -0.01011 -0.00932 1.82718 A8 1.85208 -0.00048 0.00051 -0.00800 -0.00750 1.84457 A9 1.93272 0.00089 -0.00121 -0.00370 -0.00491 1.92781 A10 1.92488 0.00024 -0.00021 0.00282 0.00252 1.92740 A11 1.91024 -0.00010 0.00072 0.01448 0.01517 1.92542 A12 1.99985 0.00007 -0.00053 0.00262 0.00203 2.00189 A13 1.90197 0.00044 -0.00019 0.00453 0.00434 1.90632 A14 1.89558 0.00077 -0.00037 0.00810 0.00775 1.90333 A15 1.91580 -0.00161 0.00080 -0.01995 -0.01912 1.89668 A16 1.92106 -0.00063 0.00047 -0.01406 -0.01359 1.90747 A17 1.91788 0.00052 -0.00029 0.00924 0.00896 1.92685 A18 1.91137 0.00050 -0.00041 0.01194 0.01157 1.92294 A19 1.90608 -0.00084 0.00027 -0.01185 -0.01157 1.89451 A20 1.89476 0.00042 -0.00029 0.00382 0.00351 1.89827 A21 1.90065 0.00044 -0.00043 0.00724 0.00680 1.90745 A22 1.91596 0.00011 0.00038 -0.00099 -0.00061 1.91535 A23 1.91470 0.00008 0.00012 0.00067 0.00081 1.91551 A24 1.93133 -0.00020 -0.00007 0.00101 0.00091 1.93224 A25 1.90084 -0.00137 0.00066 -0.01791 -0.01733 1.88351 A26 1.90264 -0.00091 0.00042 -0.01067 -0.01030 1.89234 A27 1.90139 -0.00041 0.00024 -0.00625 -0.00608 1.89531 A28 1.92338 0.00123 -0.00084 0.02408 0.02320 1.94658 A29 1.91753 0.00076 -0.00022 0.00493 0.00460 1.92214 A30 1.91775 0.00064 -0.00024 0.00514 0.00485 1.92260 A31 1.94193 0.00044 -0.00043 0.00871 0.00828 1.95021 D1 -1.07443 -0.00005 0.00125 0.00744 0.00867 -1.06576 D2 0.96613 -0.00031 0.00162 0.00235 0.00396 0.97009 D3 -3.13680 0.00000 0.00057 -0.00201 -0.00144 -3.13825 D4 3.10179 0.00031 0.00109 0.01800 0.01911 3.12090 D5 -1.14084 0.00005 0.00146 0.01291 0.01440 -1.12644 D6 1.03942 0.00036 0.00041 0.00855 0.00900 1.04841 D7 1.01165 0.00032 0.00129 0.01442 0.01568 1.02732 D8 3.05221 0.00007 0.00166 0.00932 0.01097 3.06317 D9 -1.05073 0.00038 0.00061 0.00496 0.00556 -1.04516 D10 1.01439 -0.00022 -0.00134 0.03184 0.03045 1.04485 D11 3.10724 -0.00027 -0.00110 0.02227 0.02114 3.12838 D12 -1.08671 -0.00015 -0.00136 0.02988 0.02847 -1.05824 D13 3.11151 0.00022 -0.00151 0.03096 0.02949 3.14100 D14 -1.07883 0.00018 -0.00127 0.02139 0.02017 -1.05866 D15 1.01041 0.00030 -0.00152 0.02900 0.02750 1.03791 D16 -1.05924 -0.00006 -0.00161 0.03012 0.02851 -1.03073 D17 1.03360 -0.00011 -0.00137 0.02055 0.01920 1.05280 D18 3.12284 0.00001 -0.00163 0.02816 0.02653 -3.13382 D19 -3.13460 -0.00027 0.00137 -0.01758 -0.01623 3.13236 D20 -1.04600 -0.00039 0.00182 -0.02345 -0.02165 -1.06765 D21 1.05801 -0.00013 0.00132 -0.01567 -0.01436 1.04365 D22 1.05857 0.00024 0.00094 -0.00291 -0.00196 1.05661 D23 -3.13602 0.00012 0.00139 -0.00878 -0.00738 3.13979 D24 -1.03201 0.00038 0.00089 -0.00100 -0.00008 -1.03209 D25 -1.05526 -0.00013 0.00121 -0.01034 -0.00913 -1.06439 D26 1.03334 -0.00025 0.00166 -0.01621 -0.01455 1.01879 D27 3.13735 0.00001 0.00116 -0.00843 -0.00726 3.13009 D28 0.99131 0.00029 0.00104 -0.00730 -0.00626 0.98504 D29 3.09048 0.00043 0.00067 0.00484 0.00549 3.09597 D30 -1.10003 0.00042 0.00077 0.00102 0.00175 -1.09828 D31 3.06643 -0.00019 0.00159 -0.01551 -0.01389 3.05253 D32 -1.11758 -0.00006 0.00122 -0.00337 -0.00214 -1.11972 D33 0.97509 -0.00006 0.00132 -0.00719 -0.00588 0.96921 D34 -1.09675 -0.00050 0.00153 -0.01860 -0.01704 -1.11379 D35 1.00242 -0.00036 0.00116 -0.00646 -0.00529 0.99714 D36 3.09509 -0.00037 0.00126 -0.01028 -0.00902 3.08607 D37 -1.73942 -0.00052 -0.01440 -0.14308 -0.15749 -1.89690 D38 2.52685 -0.00015 -0.01508 -0.13722 -0.15223 2.37462 D39 0.35452 -0.00044 -0.01498 -0.15444 -0.16948 0.18504 Item Value Threshold Converged? Maximum Force 0.001908 0.000002 NO RMS Force 0.000543 0.000001 NO Maximum Displacement 0.230240 0.000006 NO RMS Displacement 0.032438 0.000004 NO Predicted change in Energy=-2.431516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.662458 -1.386704 0.022946 2 6 0 -0.194223 -0.703798 1.335871 3 1 0 -0.626975 -1.312704 2.134854 4 1 0 0.897822 -0.787571 1.340079 5 6 0 -0.116179 -2.787267 0.005373 6 1 0 -0.493924 -3.331152 0.872633 7 1 0 -0.447350 -3.287251 -0.905825 8 1 0 0.972482 -2.737623 0.032589 9 6 0 -0.151326 -0.619218 -1.166816 10 1 0 -0.485068 -1.123279 -2.074121 11 1 0 -0.560361 0.390018 -1.134857 12 1 0 0.939709 -0.594649 -1.138495 13 6 0 -2.169984 -1.409775 -0.002748 14 1 0 -2.522247 -0.385865 0.102990 15 1 0 -2.491784 -1.848022 -0.947611 16 1 0 -2.522960 -2.016535 0.832731 17 8 0 -0.671992 0.583746 1.404690 18 1 0 0.030940 1.232646 1.281997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552217 0.000000 3 H 2.113502 1.093807 0.000000 4 H 2.127974 1.095261 1.797897 0.000000 5 C 1.503431 2.473289 2.640064 2.609295 0.000000 6 H 2.128674 2.684661 2.384332 2.936881 1.091166 7 H 2.126257 3.429797 3.629991 3.619665 1.090844 8 H 2.120873 2.682571 3.001362 2.349001 1.090132 9 C 1.505265 2.504484 3.407079 2.722789 2.464893 10 H 2.120978 3.447985 4.215624 3.698898 2.688722 11 H 2.123128 2.726718 3.687100 3.104564 3.404785 12 H 2.131487 2.724006 3.699313 2.486424 2.689034 13 C 1.507922 2.488763 2.638113 3.406135 2.472987 14 H 2.113504 2.653446 2.929089 3.659047 3.400798 15 H 2.121610 3.435452 3.642207 4.224631 2.726510 16 H 2.124596 2.720193 2.405341 3.670083 2.659163 17 O 2.406653 1.375052 2.032656 2.085426 3.691984 18 H 2.987809 1.950235 2.763878 2.199121 4.220321 6 7 8 9 10 6 H 0.000000 7 H 1.779610 0.000000 8 H 1.791172 1.788473 0.000000 9 C 3.410472 2.697063 2.681260 0.000000 10 H 3.682138 2.459495 3.028000 1.090258 0.000000 11 H 4.228657 3.686128 3.673510 1.089444 1.782682 12 H 3.686244 3.037791 2.442304 1.091679 1.784611 13 C 2.695767 2.703319 3.411675 2.460694 2.685444 14 H 3.658028 3.706879 4.212939 2.699653 3.071431 15 H 3.082922 2.500567 3.708547 2.652499 2.412713 16 H 2.418016 2.990895 3.657638 3.402254 3.660696 17 O 3.954899 4.513709 3.952018 2.886323 3.879562 18 H 4.612084 5.044284 4.267383 3.075599 4.132817 11 12 13 14 15 11 H 0.000000 12 H 1.794378 0.000000 13 C 2.666799 3.409479 0.000000 14 H 2.446069 3.683750 1.087963 0.000000 15 H 2.962141 3.658213 1.090129 1.800721 0.000000 16 H 3.676234 4.230552 1.091226 1.786507 1.788571 17 O 2.549370 3.233263 2.863388 2.461303 3.841674 18 H 2.626945 3.166015 3.671107 3.244749 4.563530 16 17 18 16 H 0.000000 17 O 3.242635 0.000000 18 H 4.157094 0.964489 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): 4.5503416 2.6823521 2.6724899 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 284.9062380044 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= -0.005200 -0.000186 -0.015561 Rot= 0.999999 0.001394 -0.000310 0.000006 Ang= 0.16 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394554403 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -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 7 0.001284203 0.000641440 0.000107970 2 6 0.000660990 0.000088128 -0.000582906 3 1 0.000398165 0.000539497 0.000096952 4 1 -0.000819131 0.000493574 0.000624377 5 6 -0.001092707 -0.000175180 -0.000033692 6 1 0.000636630 0.000485763 0.000225568 7 1 0.000514934 0.000584843 0.000016704 8 1 0.000363274 -0.001342806 -0.000331066 9 6 -0.000603256 0.000077821 -0.000358040 10 1 0.000359708 0.000127085 -0.000107353 11 1 0.000500239 -0.000229224 0.000499925 12 1 -0.000397208 -0.000053295 0.000264112 13 6 0.001302448 -0.000859043 0.000958412 14 1 -0.001430648 0.000148365 -0.000709648 15 1 -0.000933905 0.000769603 0.000191930 16 1 -0.000323216 0.000250161 -0.000511369 17 8 -0.002168854 -0.002449472 0.000616303 18 1 0.001748335 0.000902740 -0.000968180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449472 RMS 0.000797872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012998 RMS 0.000642809 Search for a local minimum. Step number 36 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 33 32 34 35 36 DE= 3.38D-05 DEPred=-2.43D-04 R=-1.39D-01 Trust test=-1.39D-01 RLast= 2.99D-01 DXMaxT set to 8.41D-02 ITU= -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00210 0.00276 0.00289 0.00312 0.00499 Eigenvalues --- 0.04442 0.04970 0.05124 0.05520 0.05620 Eigenvalues --- 0.05822 0.05889 0.05905 0.05985 0.06526 Eigenvalues --- 0.07264 0.10480 0.11843 0.13376 0.14084 Eigenvalues --- 0.14483 0.15615 0.15685 0.15971 0.16020 Eigenvalues --- 0.16054 0.16240 0.16638 0.16657 0.16868 Eigenvalues --- 0.23393 0.28745 0.30885 0.32040 0.33970 Eigenvalues --- 0.34074 0.34329 0.34724 0.34767 0.34784 Eigenvalues --- 0.34819 0.34858 0.35071 0.35185 0.36259 Eigenvalues --- 0.37262 0.51044 0.55020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-8.65085377D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47706 0.52294 Iteration 1 RMS(Cart)= 0.02170308 RMS(Int)= 0.00066856 Iteration 2 RMS(Cart)= 0.00065621 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93327 -0.00042 0.00108 0.00035 0.00143 2.93470 R2 2.84107 0.00057 0.00069 0.00026 0.00096 2.84203 R3 2.84454 -0.00032 -0.00137 -0.00050 -0.00187 2.84267 R4 2.84956 0.00138 0.00391 -0.00368 0.00023 2.84979 R5 2.06700 -0.00039 -0.00208 0.00028 -0.00180 2.06520 R6 2.06974 -0.00085 -0.00241 0.00063 -0.00178 2.06796 R7 2.59847 -0.00132 -0.00102 -0.00114 -0.00216 2.59631 R8 2.06201 -0.00028 -0.00074 -0.00022 -0.00096 2.06105 R9 2.06140 -0.00044 -0.00144 0.00042 -0.00103 2.06037 R10 2.06005 0.00029 0.00111 0.00018 0.00129 2.06134 R11 2.06029 -0.00008 -0.00040 0.00009 -0.00031 2.05998 R12 2.05875 -0.00039 -0.00108 0.00064 -0.00044 2.05831 R13 2.06298 -0.00039 -0.00125 0.00083 -0.00042 2.06255 R14 2.05595 0.00053 0.00120 0.00012 0.00133 2.05728 R15 2.06005 -0.00020 -0.00038 0.00036 -0.00002 2.06002 R16 2.06212 -0.00043 -0.00122 0.00004 -0.00118 2.06093 R17 1.82262 0.00200 0.00376 0.00021 0.00398 1.82660 A1 1.88613 0.00063 0.00671 -0.00113 0.00558 1.89171 A2 1.91963 -0.00052 -0.00464 0.00179 -0.00283 1.91680 A3 1.89940 -0.00015 -0.00149 0.00057 -0.00093 1.89847 A4 1.92022 0.00008 0.00339 -0.00239 0.00099 1.92122 A5 1.92709 -0.00039 -0.00557 0.00144 -0.00413 1.92297 A6 1.91114 0.00035 0.00155 -0.00025 0.00130 1.91244 A7 1.82718 0.00113 0.00488 0.00179 0.00666 1.83384 A8 1.84457 0.00102 0.00392 0.00170 0.00563 1.85020 A9 1.92781 -0.00189 0.00257 -0.00010 0.00247 1.93028 A10 1.92740 -0.00044 -0.00132 -0.00081 -0.00213 1.92527 A11 1.92542 0.00004 -0.00793 -0.00123 -0.00916 1.91626 A12 2.00189 0.00023 -0.00106 -0.00096 -0.00202 1.99987 A13 1.90632 -0.00038 -0.00227 0.00123 -0.00105 1.90527 A14 1.90333 -0.00060 -0.00405 0.00167 -0.00239 1.90094 A15 1.89668 0.00201 0.01000 -0.00019 0.00980 1.90648 A16 1.90747 0.00058 0.00711 -0.00030 0.00681 1.91428 A17 1.92685 -0.00077 -0.00469 -0.00094 -0.00563 1.92121 A18 1.92294 -0.00085 -0.00605 -0.00141 -0.00747 1.91547 A19 1.89451 0.00070 0.00605 0.00006 0.00611 1.90062 A20 1.89827 -0.00035 -0.00184 -0.00034 -0.00217 1.89610 A21 1.90745 -0.00053 -0.00356 -0.00014 -0.00370 1.90375 A22 1.91535 0.00019 0.00032 0.00160 0.00192 1.91727 A23 1.91551 -0.00007 -0.00042 -0.00068 -0.00111 1.91440 A24 1.93224 0.00006 -0.00047 -0.00049 -0.00096 1.93128 A25 1.88351 0.00164 0.00906 0.00069 0.00977 1.89328 A26 1.89234 0.00106 0.00538 -0.00133 0.00407 1.89642 A27 1.89531 0.00037 0.00318 0.00003 0.00323 1.89853 A28 1.94658 -0.00160 -0.01213 -0.00111 -0.01323 1.93336 A29 1.92214 -0.00071 -0.00241 0.00115 -0.00124 1.92090 A30 1.92260 -0.00064 -0.00254 0.00056 -0.00196 1.92063 A31 1.95021 -0.00108 -0.00433 -0.00176 -0.00609 1.94412 D1 -1.06576 0.00001 -0.00453 0.02664 0.02211 -1.04365 D2 0.97009 0.00046 -0.00207 0.02726 0.02519 0.99528 D3 -3.13825 0.00027 0.00076 0.02712 0.02788 -3.11037 D4 3.12090 -0.00016 -0.00999 0.02917 0.01917 3.14007 D5 -1.12644 0.00029 -0.00753 0.02979 0.02225 -1.10418 D6 1.04841 0.00010 -0.00470 0.02966 0.02494 1.07335 D7 1.02732 -0.00018 -0.00820 0.02805 0.01985 1.04718 D8 3.06317 0.00027 -0.00574 0.02867 0.02294 3.08611 D9 -1.04516 0.00008 -0.00291 0.02853 0.02562 -1.01954 D10 1.04485 -0.00007 -0.01593 -0.01777 -0.03368 1.01117 D11 3.12838 0.00006 -0.01105 -0.01642 -0.02746 3.10092 D12 -1.05824 -0.00012 -0.01489 -0.01725 -0.03212 -1.09035 D13 3.14100 -0.00027 -0.01542 -0.01769 -0.03312 3.10788 D14 -1.05866 -0.00014 -0.01055 -0.01633 -0.02690 -1.08556 D15 1.03791 -0.00032 -0.01438 -0.01716 -0.03156 1.00635 D16 -1.03073 -0.00004 -0.01491 -0.01862 -0.03353 -1.06426 D17 1.05280 0.00008 -0.01004 -0.01726 -0.02731 1.02549 D18 -3.13382 -0.00010 -0.01387 -0.01809 -0.03196 3.11740 D19 3.13236 0.00018 0.00849 0.00612 0.01461 -3.13621 D20 -1.06765 0.00061 0.01132 0.00789 0.01922 -1.04844 D21 1.04365 0.00016 0.00751 0.00699 0.01450 1.05815 D22 1.05661 -0.00032 0.00102 0.00787 0.00889 1.06550 D23 3.13979 0.00011 0.00386 0.00964 0.01349 -3.12990 D24 -1.03209 -0.00035 0.00004 0.00874 0.00878 -1.02331 D25 -1.06439 -0.00010 0.00478 0.00776 0.01254 -1.05185 D26 1.01879 0.00033 0.00761 0.00953 0.01714 1.03593 D27 3.13009 -0.00013 0.00380 0.00863 0.01243 -3.14067 D28 0.98504 -0.00011 0.00328 -0.00234 0.00094 0.98599 D29 3.09597 -0.00046 -0.00287 -0.00404 -0.00690 3.08907 D30 -1.09828 -0.00040 -0.00092 -0.00412 -0.00503 -1.10331 D31 3.05253 0.00034 0.00727 -0.00252 0.00474 3.05728 D32 -1.11972 -0.00001 0.00112 -0.00422 -0.00310 -1.12282 D33 0.96921 0.00005 0.00307 -0.00430 -0.00123 0.96798 D34 -1.11379 0.00041 0.00891 -0.00472 0.00418 -1.10961 D35 0.99714 0.00006 0.00276 -0.00642 -0.00366 0.99348 D36 3.08607 0.00012 0.00472 -0.00650 -0.00179 3.08428 D37 -1.89690 0.00044 0.08236 -0.00261 0.07975 -1.81715 D38 2.37462 0.00015 0.07961 -0.00401 0.07560 2.45022 D39 0.18504 0.00053 0.08863 -0.00114 0.08749 0.27253 Item Value Threshold Converged? Maximum Force 0.002013 0.000002 NO RMS Force 0.000643 0.000001 NO Maximum Displacement 0.095104 0.000006 NO RMS Displacement 0.021918 0.000004 NO Predicted change in Energy=-1.518677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657802 -1.387189 0.025489 2 6 0 -0.191290 -0.704680 1.340128 3 1 0 -0.606597 -1.319617 2.142442 4 1 0 0.901286 -0.766424 1.340976 5 6 0 -0.120364 -2.791648 0.003522 6 1 0 -0.475737 -3.324833 0.886112 7 1 0 -0.477361 -3.292670 -0.896638 8 1 0 0.969956 -2.759137 -0.000564 9 6 0 -0.141427 -0.618067 -1.159694 10 1 0 -0.481775 -1.106339 -2.072961 11 1 0 -0.534524 0.396718 -1.114256 12 1 0 0.949643 -0.609884 -1.131791 13 6 0 -2.165457 -1.406653 -0.002741 14 1 0 -2.525703 -0.384552 0.100807 15 1 0 -2.490981 -1.837246 -0.949830 16 1 0 -2.524300 -2.015694 0.827745 17 8 0 -0.691710 0.571977 1.425865 18 1 0 -0.011735 1.230934 1.231670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552974 0.000000 3 H 2.118651 1.092857 0.000000 4 H 2.132278 1.094319 1.795015 0.000000 5 C 1.503938 2.479310 2.641643 2.633265 0.000000 6 H 2.127976 2.674367 2.369891 2.940841 1.090660 7 H 2.124555 3.432586 3.625693 3.645477 1.090302 8 H 2.128971 2.714174 3.024933 2.403197 1.090813 9 C 1.504277 2.501819 3.407736 2.713414 2.465354 10 H 2.124465 3.448897 4.222640 3.699104 2.698642 11 H 2.120504 2.711989 3.681994 3.072884 3.403914 12 H 2.127763 2.724169 3.694077 2.478189 2.682153 13 C 1.508045 2.488654 2.653193 3.408868 2.469951 14 H 2.121322 2.662308 2.953911 3.664437 3.404296 15 H 2.124699 3.437323 3.658004 4.231067 2.727561 16 H 2.126605 2.724744 2.427043 3.682216 2.657133 17 O 2.408430 1.373909 2.024563 2.082344 3.696413 18 H 2.954123 1.946948 2.772846 2.198862 4.207293 6 7 8 9 10 6 H 0.000000 7 H 1.783040 0.000000 8 H 1.787801 1.783910 0.000000 9 C 3.409350 2.708422 2.676367 0.000000 10 H 3.698359 2.482699 3.022266 1.090093 0.000000 11 H 4.225501 3.696242 3.669222 1.089210 1.783558 12 H 3.670774 3.047782 2.428863 1.091457 1.783599 13 C 2.706405 2.684358 3.414679 2.461119 2.685290 14 H 3.669376 3.694286 4.227123 2.707058 3.069834 15 H 3.105609 2.485106 3.705277 2.655343 2.415069 16 H 2.431843 2.965488 3.667238 3.403140 3.662366 17 O 3.939937 4.513918 3.986497 2.898988 3.886206 18 H 4.592354 5.020906 4.289847 3.025599 4.074846 11 12 13 14 15 11 H 0.000000 12 H 1.793406 0.000000 13 C 2.673490 3.407850 0.000000 14 H 2.459989 3.694333 1.088665 0.000000 15 H 2.974114 3.657516 1.090116 1.793144 0.000000 16 H 3.681073 4.228990 1.090599 1.785796 1.786820 17 O 2.551007 3.260742 2.850934 2.456472 3.832187 18 H 2.544130 3.146237 3.622038 3.195103 4.507697 16 17 18 16 H 0.000000 17 O 3.226790 0.000000 18 H 4.125134 0.966593 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): 4.5546809 2.6796424 2.6721388 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 284.8974802178 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= -0.002449 -0.000559 0.017557 Rot= 0.999998 -0.001659 0.001261 -0.000499 Ang= -0.25 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394702301 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -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 7 0.000602038 -0.000064144 0.000118554 2 6 0.000163985 0.000244690 0.000231239 3 1 -0.000070998 -0.000184031 -0.000170399 4 1 -0.000124575 -0.000143698 -0.000082468 5 6 0.000077003 -0.000076105 -0.000009691 6 1 -0.000068970 0.000037069 0.000018418 7 1 -0.000008171 0.000125173 0.000028061 8 1 -0.000013226 -0.000036426 0.000031581 9 6 0.000098132 0.000204643 -0.000002263 10 1 0.000004862 -0.000006820 0.000028742 11 1 0.000113005 -0.000084330 -0.000044190 12 1 -0.000181316 0.000123649 0.000052666 13 6 -0.000369949 -0.000191396 0.000029420 14 1 -0.000074157 -0.000010876 0.000011668 15 1 -0.000125615 0.000041653 0.000080120 16 1 -0.000065555 0.000040577 -0.000034943 17 8 -0.000007905 -0.000197758 -0.000217270 18 1 0.000051411 0.000178131 -0.000069243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602038 RMS 0.000144723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000635070 RMS 0.000119943 Search for a local minimum. Step number 37 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 33 32 34 35 36 37 DE= -1.48D-04 DEPred=-1.52D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.4142D-01 5.7009D-01 Trust test= 9.74D-01 RLast= 1.90D-01 DXMaxT set to 1.41D-01 ITU= 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00294 0.00309 0.00373 0.00551 Eigenvalues --- 0.04456 0.04968 0.05185 0.05484 0.05626 Eigenvalues --- 0.05787 0.05864 0.05874 0.05941 0.06503 Eigenvalues --- 0.07241 0.10686 0.12085 0.13696 0.14122 Eigenvalues --- 0.14432 0.15670 0.15710 0.15962 0.16018 Eigenvalues --- 0.16054 0.16253 0.16637 0.16825 0.16962 Eigenvalues --- 0.23915 0.28904 0.30891 0.32083 0.33984 Eigenvalues --- 0.34084 0.34337 0.34727 0.34768 0.34784 Eigenvalues --- 0.34819 0.34860 0.35073 0.35165 0.36240 Eigenvalues --- 0.37290 0.50542 0.55206 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-3.06079181D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.67870 0.13497 0.18632 Iteration 1 RMS(Cart)= 0.00525846 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93470 -0.00030 -0.00008 -0.00119 -0.00127 2.93343 R2 2.84203 -0.00005 -0.00006 -0.00010 -0.00016 2.84187 R3 2.84267 0.00011 0.00011 0.00008 0.00019 2.84286 R4 2.84979 0.00064 0.00132 0.00119 0.00251 2.85230 R5 2.06520 0.00001 -0.00016 0.00015 -0.00002 2.06518 R6 2.06796 -0.00012 -0.00029 -0.00003 -0.00031 2.06765 R7 2.59631 -0.00005 0.00033 -0.00024 0.00009 2.59640 R8 2.06105 0.00002 0.00004 -0.00003 0.00002 2.06106 R9 2.06037 -0.00008 -0.00019 -0.00007 -0.00025 2.06012 R10 2.06134 -0.00001 -0.00002 0.00002 0.00000 2.06134 R11 2.05998 -0.00002 -0.00004 -0.00004 -0.00008 2.05990 R12 2.05831 -0.00012 -0.00024 -0.00022 -0.00046 2.05785 R13 2.06255 -0.00018 -0.00031 -0.00010 -0.00041 2.06214 R14 2.05728 0.00002 0.00000 0.00008 0.00008 2.05736 R15 2.06002 -0.00005 -0.00013 0.00000 -0.00013 2.05989 R16 2.06093 -0.00003 -0.00005 -0.00006 -0.00012 2.06082 R17 1.82660 0.00017 0.00006 0.00029 0.00036 1.82695 A1 1.89171 0.00005 0.00060 0.00006 0.00065 1.89236 A2 1.91680 -0.00014 -0.00074 -0.00002 -0.00076 1.91604 A3 1.89847 0.00002 -0.00023 -0.00023 -0.00046 1.89801 A4 1.92122 0.00009 0.00089 0.00018 0.00106 1.92228 A5 1.92297 -0.00011 -0.00066 -0.00036 -0.00102 1.92194 A6 1.91244 0.00008 0.00013 0.00037 0.00050 1.91294 A7 1.83384 -0.00016 -0.00040 -0.00084 -0.00125 1.83260 A8 1.85020 -0.00004 -0.00041 -0.00013 -0.00054 1.84966 A9 1.93028 -0.00033 0.00012 -0.00110 -0.00097 1.92930 A10 1.92527 0.00003 0.00021 0.00003 0.00025 1.92552 A11 1.91626 0.00027 0.00012 0.00099 0.00110 1.91736 A12 1.99987 0.00018 0.00027 0.00084 0.00112 2.00099 A13 1.90527 -0.00009 -0.00047 -0.00024 -0.00071 1.90456 A14 1.90094 -0.00015 -0.00068 -0.00016 -0.00084 1.90010 A15 1.90648 0.00010 0.00041 0.00029 0.00070 1.90718 A16 1.91428 0.00008 0.00035 0.00011 0.00045 1.91473 A17 1.92121 0.00002 0.00014 0.00004 0.00018 1.92139 A18 1.91547 0.00004 0.00024 -0.00004 0.00020 1.91567 A19 1.90062 -0.00003 0.00019 -0.00028 -0.00009 1.90053 A20 1.89610 0.00010 0.00004 0.00053 0.00057 1.89667 A21 1.90375 0.00001 -0.00008 -0.00015 -0.00023 1.90352 A22 1.91727 -0.00001 -0.00050 0.00083 0.00032 1.91759 A23 1.91440 0.00004 0.00021 0.00020 0.00040 1.91481 A24 1.93128 -0.00010 0.00014 -0.00111 -0.00096 1.93031 A25 1.89328 0.00005 0.00009 -0.00009 0.00001 1.89329 A26 1.89642 0.00019 0.00061 0.00031 0.00093 1.89735 A27 1.89853 0.00007 0.00010 -0.00006 0.00005 1.89858 A28 1.93336 -0.00011 -0.00007 -0.00035 -0.00042 1.93294 A29 1.92090 -0.00009 -0.00046 0.00013 -0.00032 1.92058 A30 1.92063 -0.00011 -0.00027 0.00006 -0.00021 1.92042 A31 1.94412 0.00016 0.00042 0.00019 0.00061 1.94473 D1 -1.04365 0.00005 -0.00872 0.00184 -0.00688 -1.05053 D2 0.99528 0.00000 -0.00883 0.00143 -0.00740 0.98788 D3 -3.11037 -0.00001 -0.00869 0.00172 -0.00697 -3.11734 D4 3.14007 -0.00001 -0.00972 0.00160 -0.00812 3.13195 D5 -1.10418 -0.00006 -0.00983 0.00119 -0.00864 -1.11283 D6 1.07335 -0.00007 -0.00969 0.00148 -0.00822 1.06514 D7 1.04718 -0.00004 -0.00930 0.00130 -0.00800 1.03918 D8 3.08611 -0.00009 -0.00941 0.00089 -0.00852 3.07759 D9 -1.01954 -0.00010 -0.00927 0.00118 -0.00809 -1.02763 D10 1.01117 0.00007 0.00515 -0.00098 0.00417 1.01534 D11 3.10092 0.00003 0.00488 -0.00109 0.00379 3.10471 D12 -1.09035 0.00004 0.00501 -0.00106 0.00396 -1.08640 D13 3.10788 -0.00002 0.00515 -0.00087 0.00428 3.11216 D14 -1.08556 -0.00006 0.00489 -0.00098 0.00391 -1.08165 D15 1.00635 -0.00004 0.00502 -0.00094 0.00407 1.01042 D16 -1.06426 0.00008 0.00546 -0.00053 0.00493 -1.05933 D17 1.02549 0.00003 0.00520 -0.00064 0.00456 1.03005 D18 3.11740 0.00005 0.00533 -0.00061 0.00472 3.12212 D19 -3.13621 -0.00001 -0.00167 -0.00593 -0.00760 3.13937 D20 -1.04844 0.00002 -0.00214 -0.00479 -0.00693 -1.05536 D21 1.05815 -0.00004 -0.00198 -0.00591 -0.00790 1.05026 D22 1.06550 -0.00004 -0.00249 -0.00610 -0.00859 1.05692 D23 -3.12990 -0.00001 -0.00296 -0.00496 -0.00792 -3.13782 D24 -1.02331 -0.00007 -0.00280 -0.00608 -0.00889 -1.03220 D25 -1.05185 -0.00002 -0.00233 -0.00599 -0.00832 -1.06017 D26 1.03593 0.00001 -0.00280 -0.00486 -0.00765 1.02828 D27 -3.14067 -0.00005 -0.00264 -0.00598 -0.00862 3.13390 D28 0.98599 -0.00005 0.00086 -0.00303 -0.00217 0.98382 D29 3.08907 -0.00004 0.00119 -0.00332 -0.00213 3.08695 D30 -1.10331 -0.00002 0.00129 -0.00310 -0.00181 -1.10512 D31 3.05728 -0.00005 0.00106 -0.00332 -0.00225 3.05503 D32 -1.12282 -0.00003 0.00139 -0.00361 -0.00221 -1.12503 D33 0.96798 -0.00001 0.00149 -0.00339 -0.00190 0.96609 D34 -1.10961 0.00005 0.00183 -0.00309 -0.00126 -1.11087 D35 0.99348 0.00007 0.00216 -0.00338 -0.00122 0.99226 D36 3.08428 0.00009 0.00226 -0.00316 -0.00091 3.08338 D37 -1.81715 0.00001 0.00372 -0.00264 0.00108 -1.81607 D38 2.45022 0.00024 0.00408 -0.00156 0.00251 2.45273 D39 0.27253 -0.00016 0.00347 -0.00304 0.00043 0.27297 Item Value Threshold Converged? Maximum Force 0.000635 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.019224 0.000006 NO RMS Displacement 0.005259 0.000004 NO Predicted change in Energy=-6.078203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657499 -1.387251 0.025816 2 6 0 -0.191500 -0.704795 1.339872 3 1 0 -0.613130 -1.316601 2.141270 4 1 0 0.900505 -0.773196 1.343931 5 6 0 -0.119941 -2.791560 0.003047 6 1 0 -0.478937 -3.325884 0.883489 7 1 0 -0.474293 -3.290107 -0.899368 8 1 0 0.970409 -2.759753 0.002833 9 6 0 -0.142332 -0.616185 -1.158755 10 1 0 -0.475602 -1.108518 -2.072404 11 1 0 -0.542202 0.395832 -1.116649 12 1 0 0.948300 -0.599711 -1.126364 13 6 0 -2.166484 -1.408452 -0.001117 14 1 0 -2.527865 -0.386999 0.105277 15 1 0 -2.493305 -1.836992 -0.948612 16 1 0 -2.523885 -2.019620 0.828347 17 8 0 -0.685785 0.574652 1.420171 18 1 0 -0.002330 1.230137 1.225496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552303 0.000000 3 H 2.117099 1.092848 0.000000 4 H 2.131166 1.094153 1.795029 0.000000 5 C 1.503851 2.479276 2.644000 2.629272 0.000000 6 H 2.127389 2.676007 2.374287 2.937871 1.090668 7 H 2.123767 3.431910 3.627600 3.641058 1.090169 8 H 2.129407 2.713035 3.027077 2.397882 1.090814 9 C 1.504376 2.500682 3.406230 2.715806 2.466281 10 H 2.124454 3.447801 4.221050 3.698305 2.695667 11 H 2.120827 2.714567 3.681236 3.082611 3.404628 12 H 2.127517 2.718917 3.691806 2.476841 2.687175 13 C 1.509375 2.488765 2.647861 3.408684 2.470090 14 H 2.122519 2.661545 2.945444 3.665670 3.404477 15 H 2.126490 3.437635 3.654208 4.231473 2.729416 16 H 2.127756 2.725884 2.422599 3.680468 2.656305 17 O 2.407092 1.373955 2.025365 2.082984 3.695917 18 H 2.952829 1.947518 2.774454 2.200564 4.205028 6 7 8 9 10 6 H 0.000000 7 H 1.783222 0.000000 8 H 1.787921 1.783930 0.000000 9 C 3.409770 2.706905 2.679993 0.000000 10 H 3.695135 2.476962 3.020618 1.090052 0.000000 11 H 4.225604 3.692962 3.674092 1.088966 1.783528 12 H 3.675396 3.051808 2.437490 1.091238 1.783641 13 C 2.703126 2.685328 3.415572 2.462723 2.690589 14 H 3.666165 3.695200 4.228283 2.709441 3.078094 15 H 3.103397 2.488046 3.708645 2.657367 2.421715 16 H 2.427175 2.966473 3.665973 3.404409 3.666050 17 O 3.942715 4.512356 3.983727 2.892109 3.882695 18 H 4.593631 5.017011 4.284897 3.018802 4.070558 11 12 13 14 15 11 H 0.000000 12 H 1.792428 0.000000 13 C 2.671731 3.409124 0.000000 14 H 2.459428 3.694037 1.088707 0.000000 15 H 2.969940 3.661571 1.090048 1.792863 0.000000 16 H 3.680284 4.230025 1.090538 1.785581 1.786582 17 O 2.547165 3.245644 2.853986 2.459061 3.833313 18 H 2.544243 3.127825 3.626334 3.201304 4.509876 16 17 18 16 H 0.000000 17 O 3.234056 0.000000 18 H 4.132419 0.966782 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): 4.5530556 2.6803758 2.6739700 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 284.9079670491 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= 0.001605 -0.000010 -0.003151 Rot= 1.000000 0.000316 -0.000334 0.000161 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707256 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -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 7 -0.000072937 -0.000035172 -0.000064643 2 6 -0.000040513 0.000157395 0.000103053 3 1 0.000008258 -0.000011116 0.000012349 4 1 -0.000009315 0.000000726 0.000003797 5 6 0.000045194 0.000024947 -0.000005440 6 1 -0.000003332 -0.000010059 0.000002307 7 1 -0.000017160 -0.000008992 0.000008425 8 1 -0.000007986 0.000008766 -0.000004989 9 6 -0.000017119 -0.000017040 -0.000028749 10 1 0.000000909 -0.000003221 0.000001860 11 1 0.000013598 0.000007873 0.000005002 12 1 -0.000002261 0.000006174 0.000003347 13 6 0.000038972 -0.000002716 -0.000005180 14 1 0.000010145 0.000014024 -0.000004950 15 1 -0.000005397 0.000010362 0.000000626 16 1 0.000004798 -0.000004406 -0.000003941 17 8 0.000084778 -0.000125550 -0.000014458 18 1 -0.000030632 -0.000011995 -0.000008417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157395 RMS 0.000038436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148497 RMS 0.000021933 Search for a local minimum. Step number 38 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 33 32 34 35 36 37 38 DE= -4.95D-06 DEPred=-6.08D-06 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 2.3784D-01 1.1111D-01 Trust test= 8.15D-01 RLast= 3.70D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00296 0.00318 0.00380 0.00552 Eigenvalues --- 0.04453 0.05009 0.05170 0.05508 0.05635 Eigenvalues --- 0.05785 0.05865 0.05880 0.05925 0.06506 Eigenvalues --- 0.07280 0.10672 0.12336 0.13769 0.14241 Eigenvalues --- 0.14515 0.15683 0.15808 0.15966 0.16027 Eigenvalues --- 0.16049 0.16265 0.16573 0.16745 0.16913 Eigenvalues --- 0.25925 0.29287 0.30951 0.32076 0.33963 Eigenvalues --- 0.34141 0.34334 0.34731 0.34768 0.34783 Eigenvalues --- 0.34820 0.34859 0.35079 0.35167 0.36326 Eigenvalues --- 0.37506 0.49888 0.55315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-8.73460613D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92654 0.07258 -0.00489 0.00576 Iteration 1 RMS(Cart)= 0.00070410 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93343 0.00009 0.00010 0.00052 0.00062 2.93405 R2 2.84187 -0.00001 0.00002 -0.00007 -0.00006 2.84181 R3 2.84286 0.00001 -0.00003 0.00002 -0.00001 2.84285 R4 2.85230 -0.00005 -0.00014 -0.00010 -0.00024 2.85206 R5 2.06518 0.00001 -0.00002 0.00001 -0.00001 2.06518 R6 2.06765 -0.00001 0.00000 -0.00002 -0.00002 2.06763 R7 2.59640 -0.00015 -0.00002 -0.00045 -0.00046 2.59594 R8 2.06106 0.00001 -0.00001 0.00004 0.00003 2.06109 R9 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R10 2.06134 -0.00001 0.00001 -0.00004 -0.00002 2.06132 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05785 0.00000 0.00002 0.00000 0.00002 2.05787 R13 2.06214 0.00000 0.00002 -0.00003 -0.00001 2.06213 R14 2.05736 0.00001 0.00001 0.00002 0.00003 2.05738 R15 2.05989 0.00000 0.00001 -0.00002 -0.00002 2.05988 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06081 R17 1.82695 -0.00003 0.00001 -0.00005 -0.00004 1.82692 A1 1.89236 -0.00001 0.00002 -0.00015 -0.00013 1.89223 A2 1.91604 0.00002 0.00001 0.00010 0.00010 1.91614 A3 1.89801 -0.00001 0.00002 -0.00009 -0.00008 1.89793 A4 1.92228 -0.00001 -0.00004 -0.00007 -0.00011 1.92217 A5 1.92194 0.00003 0.00002 0.00027 0.00028 1.92223 A6 1.91294 -0.00001 -0.00002 -0.00005 -0.00007 1.91287 A7 1.83260 0.00002 0.00014 -0.00017 -0.00003 1.83256 A8 1.84966 0.00001 0.00008 -0.00025 -0.00017 1.84949 A9 1.92930 -0.00004 0.00010 0.00014 0.00023 1.92954 A10 1.92552 -0.00001 -0.00003 0.00006 0.00003 1.92556 A11 1.91736 0.00001 -0.00016 0.00005 -0.00011 1.91725 A12 2.00099 0.00001 -0.00009 0.00013 0.00004 2.00103 A13 1.90456 0.00001 0.00003 -0.00001 0.00002 1.90458 A14 1.90010 0.00000 0.00002 0.00000 0.00002 1.90012 A15 1.90718 -0.00001 0.00005 -0.00011 -0.00006 1.90712 A16 1.91473 -0.00001 0.00004 -0.00018 -0.00014 1.91459 A17 1.92139 0.00000 -0.00006 0.00012 0.00006 1.92145 A18 1.91567 0.00001 -0.00008 0.00019 0.00011 1.91578 A19 1.90053 0.00000 0.00007 -0.00005 0.00002 1.90055 A20 1.89667 0.00001 -0.00006 0.00013 0.00007 1.89674 A21 1.90352 0.00000 -0.00002 0.00003 0.00001 1.90353 A22 1.91759 0.00000 -0.00002 -0.00001 -0.00004 1.91756 A23 1.91481 0.00000 -0.00003 0.00004 0.00000 1.91481 A24 1.93031 -0.00001 0.00007 -0.00013 -0.00006 1.93025 A25 1.89329 -0.00002 0.00009 -0.00026 -0.00016 1.89312 A26 1.89735 0.00001 -0.00001 0.00015 0.00014 1.89748 A27 1.89858 0.00000 0.00003 0.00001 0.00004 1.89862 A28 1.93294 0.00000 -0.00009 0.00008 -0.00001 1.93292 A29 1.92058 0.00001 0.00000 0.00002 0.00001 1.92059 A30 1.92042 0.00000 -0.00001 0.00000 -0.00001 1.92041 A31 1.94473 0.00002 -0.00009 0.00034 0.00025 1.94498 D1 -1.05053 -0.00001 0.00044 -0.00036 0.00008 -1.05045 D2 0.98788 0.00000 0.00050 -0.00048 0.00002 0.98790 D3 -3.11734 -0.00001 0.00050 -0.00039 0.00010 -3.11724 D4 3.13195 0.00000 0.00047 -0.00024 0.00023 3.13218 D5 -1.11283 0.00000 0.00053 -0.00036 0.00018 -1.11265 D6 1.06514 0.00000 0.00053 -0.00027 0.00026 1.06539 D7 1.03918 0.00001 0.00048 -0.00018 0.00030 1.03948 D8 3.07759 0.00001 0.00054 -0.00030 0.00024 3.07783 D9 -1.02763 0.00001 0.00054 -0.00022 0.00032 -1.02731 D10 1.01534 -0.00001 -0.00045 -0.00065 -0.00111 1.01423 D11 3.10471 -0.00001 -0.00038 -0.00088 -0.00126 3.10345 D12 -1.08640 -0.00001 -0.00043 -0.00072 -0.00115 -1.08755 D13 3.11216 0.00001 -0.00046 -0.00067 -0.00113 3.11103 D14 -1.08165 0.00000 -0.00038 -0.00090 -0.00128 -1.08293 D15 1.01042 0.00000 -0.00043 -0.00074 -0.00117 1.00925 D16 -1.05933 0.00000 -0.00050 -0.00060 -0.00110 -1.06042 D17 1.03005 -0.00001 -0.00042 -0.00083 -0.00125 1.02880 D18 3.12212 -0.00001 -0.00047 -0.00067 -0.00114 3.12098 D19 3.13937 0.00000 0.00064 -0.00077 -0.00014 3.13924 D20 -1.05536 0.00001 0.00062 -0.00074 -0.00013 -1.05549 D21 1.05026 0.00000 0.00065 -0.00080 -0.00015 1.05011 D22 1.05692 0.00001 0.00063 -0.00060 0.00003 1.05695 D23 -3.13782 0.00001 0.00061 -0.00057 0.00004 -3.13778 D24 -1.03220 0.00001 0.00065 -0.00063 0.00001 -1.03219 D25 -1.06017 -0.00001 0.00065 -0.00086 -0.00021 -1.06038 D26 1.02828 0.00000 0.00063 -0.00083 -0.00020 1.02808 D27 3.13390 -0.00001 0.00066 -0.00089 -0.00022 3.13368 D28 0.98382 0.00001 0.00019 -0.00089 -0.00069 0.98313 D29 3.08695 0.00000 0.00013 -0.00085 -0.00072 3.08622 D30 -1.10512 0.00001 0.00013 -0.00076 -0.00064 -1.10575 D31 3.05503 0.00000 0.00024 -0.00098 -0.00073 3.05429 D32 -1.12503 0.00000 0.00018 -0.00094 -0.00076 -1.12580 D33 0.96609 0.00000 0.00017 -0.00085 -0.00068 0.96541 D34 -1.11087 -0.00001 0.00019 -0.00092 -0.00073 -1.11160 D35 0.99226 -0.00001 0.00012 -0.00088 -0.00076 0.99149 D36 3.08338 -0.00001 0.00012 -0.00079 -0.00067 3.08270 D37 -1.81607 0.00002 0.00076 0.00266 0.00342 -1.81266 D38 2.45273 0.00001 0.00063 0.00276 0.00339 2.45611 D39 0.27297 0.00000 0.00087 0.00253 0.00340 0.27636 Item Value Threshold Converged? Maximum Force 0.000148 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.003443 0.000006 NO RMS Displacement 0.000704 0.000004 NO Predicted change in Energy=-1.675244D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657548 -1.387306 0.025834 2 6 0 -0.191563 -0.704882 1.340300 3 1 0 -0.613163 -1.316894 2.141551 4 1 0 0.900430 -0.773301 1.344243 5 6 0 -0.119851 -2.791529 0.003065 6 1 0 -0.477960 -3.325608 0.884034 7 1 0 -0.475099 -3.290505 -0.898767 8 1 0 0.970480 -2.759524 0.001785 9 6 0 -0.142233 -0.616261 -1.158682 10 1 0 -0.475354 -1.108613 -2.072376 11 1 0 -0.542089 0.395779 -1.116721 12 1 0 0.948390 -0.599743 -1.126134 13 6 0 -2.166406 -1.408237 -0.001237 14 1 0 -2.527464 -0.386736 0.105931 15 1 0 -2.493361 -1.835937 -0.949056 16 1 0 -2.524014 -2.019935 0.827745 17 8 0 -0.685784 0.574297 1.421091 18 1 0 -0.003288 1.229931 1.223675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552632 0.000000 3 H 2.117354 1.092844 0.000000 4 H 2.131315 1.094142 1.795038 0.000000 5 C 1.503822 2.479402 2.644054 2.629254 0.000000 6 H 2.127387 2.675519 2.373722 2.937009 1.090683 7 H 2.123757 3.432093 3.627359 3.641359 1.090175 8 H 2.129328 2.713580 3.027821 2.398370 1.090801 9 C 1.504373 2.501040 3.406494 2.715961 2.466161 10 H 2.124464 3.448172 4.221321 3.698446 2.695560 11 H 2.120885 2.715009 3.681662 3.082848 3.404576 12 H 2.127515 2.719162 3.691953 2.476930 2.687035 13 C 1.509245 2.488862 2.648102 3.408657 2.470203 14 H 2.122296 2.661074 2.945079 3.665148 3.404440 15 H 2.126473 3.437835 3.654640 4.231576 2.730062 16 H 2.127669 2.726243 2.423159 3.680718 2.656210 17 O 2.407368 1.373711 2.025078 2.082787 3.695924 18 H 2.951747 1.947447 2.775025 2.200950 4.204238 6 7 8 9 10 6 H 0.000000 7 H 1.783149 0.000000 8 H 1.787958 1.783994 0.000000 9 C 3.409686 2.707386 2.679252 0.000000 10 H 3.695326 2.477501 3.019617 1.090053 0.000000 11 H 4.225618 3.693329 3.673534 1.088976 1.783515 12 H 3.674995 3.052576 2.436666 1.091233 1.783639 13 C 2.703861 2.684961 3.415558 2.462556 2.690548 14 H 3.666453 3.695064 4.228070 2.709475 3.078520 15 H 3.105024 2.488308 3.708814 2.656944 2.421405 16 H 2.427815 2.965341 3.666154 3.404273 3.665818 17 O 3.942192 4.512519 3.983967 2.892768 3.883397 18 H 4.592777 5.016145 4.284505 3.017177 4.068855 11 12 13 14 15 11 H 0.000000 12 H 1.792394 0.000000 13 C 2.671551 3.408960 0.000000 14 H 2.459456 3.693902 1.088720 0.000000 15 H 2.969197 3.661308 1.090040 1.792859 0.000000 16 H 3.680305 4.229914 1.090536 1.785599 1.786565 17 O 2.548138 3.246112 2.854066 2.458661 3.833295 18 H 2.542355 3.126499 3.624833 3.199129 4.507856 16 17 18 16 H 0.000000 17 O 3.234375 0.000000 18 H 4.131882 0.966763 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): 4.5529001 2.6803111 2.6737251 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 284.9061088149 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= 0.000081 -0.000050 0.000616 Rot= 1.000000 -0.000063 0.000019 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707429 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -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 7 -0.000013943 -0.000015809 -0.000024547 2 6 0.000003169 0.000061464 0.000032792 3 1 0.000001409 -0.000006411 -0.000000078 4 1 0.000005041 -0.000009644 0.000000770 5 6 0.000007404 0.000009024 -0.000002584 6 1 0.000000587 -0.000004142 0.000000066 7 1 -0.000002901 -0.000005194 0.000001153 8 1 -0.000003404 -0.000001811 -0.000002277 9 6 -0.000006100 -0.000003947 -0.000002226 10 1 0.000000357 -0.000001718 0.000002179 11 1 0.000004567 0.000004934 0.000000971 12 1 0.000002172 0.000005381 0.000000651 13 6 0.000004839 -0.000000239 0.000013611 14 1 -0.000004189 0.000001148 -0.000005708 15 1 -0.000002486 0.000004060 -0.000004970 16 1 0.000000244 -0.000003557 -0.000000940 17 8 0.000003019 -0.000030634 -0.000014618 18 1 0.000000216 -0.000002904 0.000005755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061464 RMS 0.000012140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032502 RMS 0.000005672 Search for a local minimum. Step number 39 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 33 32 34 35 36 37 38 39 DE= -1.73D-07 DEPred=-1.68D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.31D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00206 0.00294 0.00325 0.00416 0.00566 Eigenvalues --- 0.04437 0.04995 0.05169 0.05508 0.05629 Eigenvalues --- 0.05786 0.05849 0.05870 0.05918 0.06517 Eigenvalues --- 0.07334 0.10385 0.12171 0.13759 0.14281 Eigenvalues --- 0.14595 0.15750 0.15787 0.15824 0.16031 Eigenvalues --- 0.16057 0.16258 0.16515 0.16699 0.16947 Eigenvalues --- 0.24697 0.29116 0.30950 0.32098 0.33900 Eigenvalues --- 0.34146 0.34332 0.34734 0.34769 0.34773 Eigenvalues --- 0.34820 0.34861 0.35077 0.35154 0.36341 Eigenvalues --- 0.37496 0.48095 0.55248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.44144906D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07839 -0.05228 -0.01563 -0.00367 -0.00682 Iteration 1 RMS(Cart)= 0.00021587 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93405 0.00003 0.00002 0.00013 0.00015 2.93420 R2 2.84181 0.00000 -0.00001 0.00001 0.00000 2.84181 R3 2.84285 0.00000 0.00000 0.00000 0.00001 2.84286 R4 2.85206 0.00000 0.00000 -0.00002 -0.00003 2.85203 R5 2.06518 0.00000 0.00001 0.00000 0.00001 2.06519 R6 2.06763 0.00001 0.00000 0.00001 0.00001 2.06764 R7 2.59594 -0.00003 -0.00004 -0.00005 -0.00010 2.59584 R8 2.06109 0.00000 0.00000 0.00001 0.00001 2.06110 R9 2.06013 0.00000 0.00000 0.00000 0.00001 2.06014 R10 2.06132 0.00000 0.00000 -0.00001 -0.00001 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00001 0.00001 2.05787 R13 2.06213 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R15 2.05988 0.00000 0.00000 0.00001 0.00001 2.05989 R16 2.06081 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82692 0.00000 0.00000 -0.00001 -0.00001 1.82691 A1 1.89223 0.00000 -0.00002 0.00005 0.00002 1.89225 A2 1.91614 0.00000 0.00002 -0.00005 -0.00003 1.91611 A3 1.89793 0.00000 -0.00001 -0.00001 -0.00002 1.89791 A4 1.92217 0.00000 -0.00001 0.00002 0.00001 1.92218 A5 1.92223 0.00000 0.00002 -0.00001 0.00002 1.92224 A6 1.91287 0.00000 0.00000 0.00000 0.00001 1.91288 A7 1.83256 0.00000 -0.00003 -0.00005 -0.00008 1.83249 A8 1.84949 0.00000 -0.00002 -0.00002 -0.00004 1.84945 A9 1.92954 -0.00001 -0.00001 -0.00004 -0.00006 1.92948 A10 1.92556 0.00000 0.00000 -0.00003 -0.00002 1.92553 A11 1.91725 0.00001 0.00003 0.00006 0.00009 1.91734 A12 2.00103 0.00001 0.00002 0.00007 0.00009 2.00112 A13 1.90458 0.00000 0.00000 0.00001 0.00001 1.90459 A14 1.90012 0.00000 0.00001 0.00001 0.00002 1.90013 A15 1.90712 0.00000 -0.00001 0.00003 0.00002 1.90714 A16 1.91459 -0.00001 -0.00002 -0.00003 -0.00006 1.91453 A17 1.92145 0.00000 0.00001 -0.00001 0.00000 1.92145 A18 1.91578 0.00000 0.00001 0.00000 0.00001 1.91579 A19 1.90055 0.00000 -0.00002 0.00000 -0.00002 1.90053 A20 1.89674 0.00000 0.00002 0.00000 0.00002 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91756 0.00000 0.00002 0.00002 0.00004 1.91760 A23 1.91481 0.00000 0.00000 0.00001 0.00002 1.91483 A24 1.93025 -0.00001 -0.00003 -0.00003 -0.00006 1.93019 A25 1.89312 0.00001 -0.00003 0.00005 0.00003 1.89315 A26 1.89748 0.00000 0.00001 0.00000 0.00001 1.89749 A27 1.89862 0.00000 0.00000 0.00003 0.00002 1.89864 A28 1.93292 -0.00001 0.00001 -0.00008 -0.00008 1.93285 A29 1.92059 0.00000 0.00001 0.00002 0.00003 1.92063 A30 1.92041 0.00000 0.00001 -0.00002 -0.00001 1.92040 A31 1.94498 0.00000 0.00003 0.00000 0.00003 1.94501 D1 -1.05045 0.00000 0.00012 -0.00020 -0.00008 -1.05053 D2 0.98790 0.00000 0.00010 -0.00026 -0.00016 0.98774 D3 -3.11724 0.00000 0.00011 -0.00022 -0.00011 -3.11735 D4 3.13218 0.00000 0.00014 -0.00022 -0.00009 3.13209 D5 -1.11265 0.00000 0.00012 -0.00029 -0.00017 -1.11282 D6 1.06539 0.00000 0.00013 -0.00025 -0.00012 1.06527 D7 1.03948 0.00000 0.00013 -0.00019 -0.00006 1.03942 D8 3.07783 0.00000 0.00011 -0.00025 -0.00014 3.07769 D9 -1.02731 0.00000 0.00012 -0.00021 -0.00009 -1.02740 D10 1.01423 0.00000 -0.00012 -0.00034 -0.00046 1.01377 D11 3.10345 0.00000 -0.00014 -0.00037 -0.00051 3.10294 D12 -1.08755 0.00000 -0.00013 -0.00035 -0.00048 -1.08803 D13 3.11103 0.00000 -0.00012 -0.00036 -0.00048 3.11055 D14 -1.08293 0.00000 -0.00014 -0.00039 -0.00053 -1.08346 D15 1.00925 0.00000 -0.00013 -0.00037 -0.00050 1.00875 D16 -1.06042 0.00000 -0.00011 -0.00034 -0.00046 -1.06088 D17 1.02880 0.00000 -0.00013 -0.00037 -0.00051 1.02829 D18 3.12098 0.00000 -0.00012 -0.00036 -0.00048 3.12051 D19 3.13924 0.00000 -0.00017 0.00010 -0.00007 3.13917 D20 -1.05549 0.00000 -0.00014 0.00012 -0.00001 -1.05550 D21 1.05011 0.00000 -0.00016 0.00009 -0.00008 1.05003 D22 1.05695 0.00000 -0.00014 0.00006 -0.00008 1.05686 D23 -3.13778 0.00000 -0.00011 0.00008 -0.00003 -3.13781 D24 -1.03219 0.00000 -0.00014 0.00005 -0.00009 -1.03228 D25 -1.06038 0.00000 -0.00016 0.00005 -0.00011 -1.06049 D26 1.02808 0.00000 -0.00013 0.00008 -0.00006 1.02802 D27 3.13368 0.00000 -0.00016 0.00004 -0.00012 3.13356 D28 0.98313 0.00000 -0.00014 -0.00011 -0.00025 0.98288 D29 3.08622 0.00000 -0.00015 -0.00018 -0.00033 3.08590 D30 -1.10575 0.00000 -0.00014 -0.00018 -0.00032 -1.10607 D31 3.05429 0.00000 -0.00016 -0.00007 -0.00023 3.05406 D32 -1.12580 0.00000 -0.00016 -0.00014 -0.00030 -1.12610 D33 0.96541 0.00000 -0.00016 -0.00014 -0.00030 0.96511 D34 -1.11160 0.00000 -0.00016 -0.00004 -0.00020 -1.11181 D35 0.99149 0.00000 -0.00017 -0.00011 -0.00028 0.99121 D36 3.08270 0.00000 -0.00016 -0.00012 -0.00027 3.08243 D37 -1.81266 0.00000 0.00006 -0.00046 -0.00040 -1.81306 D38 2.45611 0.00000 0.00009 -0.00041 -0.00033 2.45579 D39 0.27636 -0.00001 0.00004 -0.00048 -0.00044 0.27593 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000886 0.000006 NO RMS Displacement 0.000216 0.000004 NO Predicted change in Energy=-1.237366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657560 -1.387324 0.025817 2 6 0 -0.191603 -0.704808 1.340337 3 1 0 -0.613312 -1.316811 2.141545 4 1 0 0.900386 -0.773366 1.344348 5 6 0 -0.119836 -2.791537 0.003075 6 1 0 -0.477562 -3.325481 0.884288 7 1 0 -0.475480 -3.290716 -0.898493 8 1 0 0.970487 -2.759520 0.001317 9 6 0 -0.142223 -0.616268 -1.158686 10 1 0 -0.475240 -1.108687 -2.072378 11 1 0 -0.542113 0.395764 -1.116775 12 1 0 0.948398 -0.599647 -1.126051 13 6 0 -2.166404 -1.408258 -0.001272 14 1 0 -2.527497 -0.386786 0.106109 15 1 0 -2.493356 -1.835688 -0.949219 16 1 0 -2.524040 -2.020188 0.827529 17 8 0 -0.685763 0.574351 1.420931 18 1 0 -0.003158 1.229966 1.223859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552710 0.000000 3 H 2.117366 1.092850 0.000000 4 H 2.131353 1.094147 1.795031 0.000000 5 C 1.503821 2.479487 2.644124 2.629236 0.000000 6 H 2.127398 2.675383 2.373579 2.936611 1.090688 7 H 2.123771 3.432181 3.627276 3.641483 1.090178 8 H 2.129333 2.713903 3.028267 2.398636 1.090794 9 C 1.504376 2.501078 3.406495 2.716043 2.466168 10 H 2.124453 3.448216 4.221319 3.698487 2.695515 11 H 2.120907 2.715054 3.681662 3.082985 3.404595 12 H 2.127518 2.719141 3.691943 2.476965 2.687085 13 C 1.509232 2.488894 2.648042 3.408663 2.470207 14 H 2.122306 2.660988 2.944835 3.665114 3.404449 15 H 2.126469 3.437880 3.654671 4.231603 2.730221 16 H 2.127676 2.726437 2.423275 3.680810 2.656107 17 O 2.407344 1.373659 2.025100 2.082805 3.695915 18 H 2.951907 1.947417 2.774980 2.200966 4.204333 6 7 8 9 10 6 H 0.000000 7 H 1.783121 0.000000 8 H 1.787958 1.783997 0.000000 9 C 3.409696 2.707662 2.679040 0.000000 10 H 3.695410 2.477753 3.019203 1.090051 0.000000 11 H 4.225645 3.693538 3.673405 1.088980 1.783541 12 H 3.674914 3.053041 2.436492 1.091235 1.783648 13 C 2.704098 2.684750 3.415552 2.462552 2.690587 14 H 3.666567 3.694971 4.228088 2.709594 3.078750 15 H 3.105584 2.488273 3.708798 2.656819 2.421324 16 H 2.427979 2.964792 3.666191 3.404276 3.665771 17 O 3.942083 4.512504 3.984114 2.892651 3.883316 18 H 4.592653 5.016377 4.284693 3.017356 4.069070 11 12 13 14 15 11 H 0.000000 12 H 1.792359 0.000000 13 C 2.671546 3.408954 0.000000 14 H 2.459589 3.693964 1.088725 0.000000 15 H 2.968973 3.661247 1.090045 1.792819 0.000000 16 H 3.680377 4.229921 1.090538 1.785625 1.786565 17 O 2.548035 3.245900 2.854066 2.458561 3.833183 18 H 2.542623 3.126502 3.625024 3.199303 4.507947 16 17 18 16 H 0.000000 17 O 3.234659 0.000000 18 H 4.132242 0.966757 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): 4.5529017 2.6803005 2.6737156 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 284.9055959678 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= 0.000002 0.000007 -0.000083 Rot= 1.000000 0.000012 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707444 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001435 -0.000002310 -0.000011942 2 6 0.000004270 0.000010030 0.000010246 3 1 0.000000582 -0.000001096 0.000001421 4 1 0.000002476 -0.000002431 0.000001257 5 6 -0.000001653 0.000005768 0.000000211 6 1 0.000000889 -0.000000671 -0.000000452 7 1 -0.000000068 -0.000000849 -0.000000877 8 1 0.000000392 -0.000000665 -0.000000784 9 6 -0.000003021 -0.000002251 0.000001048 10 1 0.000000620 0.000000108 -0.000000400 11 1 -0.000000294 0.000000481 0.000000693 12 1 0.000001531 0.000001274 -0.000000347 13 6 -0.000003999 -0.000000658 0.000005973 14 1 -0.000000386 -0.000000279 -0.000001870 15 1 -0.000000300 0.000000780 -0.000002283 16 1 0.000001760 -0.000000988 -0.000000384 17 8 -0.000004901 -0.000006772 -0.000003173 18 1 0.000003536 0.000000528 0.000001663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011942 RMS 0.000003370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011291 RMS 0.000001796 Search for a local minimum. Step number 40 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 33 32 34 35 36 37 38 39 40 DE= -1.53D-08 DEPred=-1.24D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.89D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00285 0.00324 0.00398 0.00562 Eigenvalues --- 0.04420 0.05037 0.05180 0.05473 0.05646 Eigenvalues --- 0.05787 0.05812 0.05870 0.05929 0.06531 Eigenvalues --- 0.07241 0.10323 0.12155 0.13769 0.14286 Eigenvalues --- 0.14613 0.15706 0.15802 0.15819 0.16036 Eigenvalues --- 0.16089 0.16250 0.16645 0.16735 0.16961 Eigenvalues --- 0.22378 0.28571 0.31044 0.32154 0.33920 Eigenvalues --- 0.34193 0.34343 0.34732 0.34737 0.34769 Eigenvalues --- 0.34821 0.34863 0.35097 0.35178 0.36332 Eigenvalues --- 0.37449 0.48092 0.55505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.80831673D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30411 -0.32506 0.02180 -0.00130 0.00045 Iteration 1 RMS(Cart)= 0.00007716 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93420 0.00001 0.00003 0.00002 0.00005 2.93425 R2 2.84181 0.00000 0.00000 -0.00001 -0.00001 2.84180 R3 2.84286 0.00000 0.00000 -0.00001 0.00000 2.84285 R4 2.85203 0.00000 0.00000 0.00000 0.00000 2.85204 R5 2.06519 0.00000 0.00000 0.00000 0.00001 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R7 2.59584 -0.00001 -0.00002 0.00000 -0.00002 2.59582 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R10 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82691 0.00000 0.00000 0.00001 0.00000 1.82691 A1 1.89225 0.00000 0.00001 -0.00001 -0.00001 1.89224 A2 1.91611 0.00000 -0.00001 0.00002 0.00001 1.91612 A3 1.89791 0.00000 -0.00001 -0.00001 -0.00001 1.89789 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A6 1.91288 0.00000 0.00000 0.00000 0.00001 1.91288 A7 1.83249 0.00000 -0.00003 0.00002 -0.00001 1.83248 A8 1.84945 0.00000 -0.00001 0.00002 0.00001 1.84946 A9 1.92948 -0.00001 -0.00002 -0.00002 -0.00005 1.92943 A10 1.92553 0.00000 -0.00001 -0.00001 -0.00001 1.92552 A11 1.91734 0.00000 0.00003 0.00000 0.00004 1.91738 A12 2.00112 0.00000 0.00003 -0.00001 0.00002 2.00114 A13 1.90459 0.00000 0.00000 0.00000 0.00000 1.90459 A14 1.90013 0.00000 0.00001 0.00000 0.00000 1.90014 A15 1.90714 0.00000 0.00000 0.00001 0.00001 1.90714 A16 1.91453 0.00000 -0.00002 0.00000 -0.00001 1.91452 A17 1.92145 0.00000 0.00000 -0.00001 0.00000 1.92145 A18 1.91579 0.00000 0.00000 -0.00001 0.00000 1.91579 A19 1.90053 0.00000 -0.00001 0.00001 0.00000 1.90054 A20 1.89677 0.00000 0.00001 -0.00001 0.00000 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91760 0.00000 0.00001 0.00000 0.00001 1.91761 A23 1.91483 0.00000 0.00001 -0.00001 0.00000 1.91482 A24 1.93019 0.00000 -0.00002 0.00001 -0.00001 1.93017 A25 1.89315 0.00000 0.00001 0.00000 0.00000 1.89315 A26 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A27 1.89864 0.00000 0.00001 -0.00001 0.00000 1.89864 A28 1.93285 0.00000 -0.00002 -0.00001 -0.00002 1.93282 A29 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A30 1.92040 0.00000 0.00000 0.00001 0.00001 1.92041 A31 1.94501 0.00000 0.00001 -0.00001 -0.00001 1.94500 D1 -1.05053 0.00000 -0.00004 -0.00003 -0.00007 -1.05061 D2 0.98774 0.00000 -0.00007 -0.00002 -0.00009 0.98766 D3 -3.11735 0.00000 -0.00006 -0.00003 -0.00008 -3.11744 D4 3.13209 0.00000 -0.00005 -0.00003 -0.00008 3.13202 D5 -1.11282 0.00000 -0.00007 -0.00002 -0.00009 -1.11291 D6 1.06527 0.00000 -0.00006 -0.00003 -0.00009 1.06518 D7 1.03942 0.00000 -0.00004 -0.00004 -0.00008 1.03934 D8 3.07769 0.00000 -0.00007 -0.00003 -0.00010 3.07760 D9 -1.02740 0.00000 -0.00005 -0.00004 -0.00009 -1.02749 D10 1.01377 0.00000 -0.00010 -0.00002 -0.00011 1.01366 D11 3.10294 0.00000 -0.00011 -0.00001 -0.00012 3.10282 D12 -1.08803 0.00000 -0.00010 -0.00001 -0.00012 -1.08814 D13 3.11055 0.00000 -0.00010 0.00000 -0.00010 3.11044 D14 -1.08346 0.00000 -0.00012 0.00001 -0.00011 -1.08358 D15 1.00875 0.00000 -0.00011 0.00000 -0.00011 1.00864 D16 -1.06088 0.00000 -0.00010 0.00000 -0.00009 -1.06098 D17 1.02829 0.00000 -0.00011 0.00001 -0.00010 1.02819 D18 3.12051 0.00000 -0.00010 0.00001 -0.00010 3.12041 D19 3.13917 0.00000 -0.00003 -0.00006 -0.00009 3.13908 D20 -1.05550 0.00000 -0.00002 -0.00006 -0.00008 -1.05558 D21 1.05003 0.00000 -0.00003 -0.00006 -0.00009 1.04994 D22 1.05686 0.00000 -0.00004 -0.00006 -0.00009 1.05677 D23 -3.13781 0.00000 -0.00002 -0.00005 -0.00008 -3.13788 D24 -1.03228 0.00000 -0.00004 -0.00005 -0.00009 -1.03237 D25 -1.06049 0.00000 -0.00004 -0.00006 -0.00010 -1.06059 D26 1.02802 0.00000 -0.00003 -0.00006 -0.00008 1.02794 D27 3.13356 0.00000 -0.00004 -0.00005 -0.00010 3.13346 D28 0.98288 0.00000 -0.00006 0.00005 -0.00001 0.98286 D29 3.08590 0.00000 -0.00008 0.00004 -0.00004 3.08585 D30 -1.10607 0.00000 -0.00008 0.00004 -0.00004 -1.10612 D31 3.05406 0.00000 -0.00006 0.00003 -0.00003 3.05404 D32 -1.12610 0.00000 -0.00008 0.00002 -0.00006 -1.12616 D33 0.96511 0.00000 -0.00008 0.00002 -0.00006 0.96506 D34 -1.11181 0.00000 -0.00005 0.00003 -0.00002 -1.11183 D35 0.99121 0.00000 -0.00007 0.00002 -0.00005 0.99116 D36 3.08243 0.00000 -0.00007 0.00002 -0.00005 3.08238 D37 -1.81306 0.00000 -0.00023 -0.00004 -0.00026 -1.81332 D38 2.45579 0.00000 -0.00020 -0.00005 -0.00025 2.45554 D39 0.27593 0.00000 -0.00024 -0.00003 -0.00028 0.27565 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.494797D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657567 -1.387323 0.025801 2 6 0 -0.191618 -0.704795 1.340352 3 1 0 -0.613396 -1.316767 2.141552 4 1 0 0.900369 -0.773421 1.344422 5 6 0 -0.119831 -2.791525 0.003069 6 1 0 -0.477467 -3.325439 0.884339 7 1 0 -0.475561 -3.290755 -0.898438 8 1 0 0.970490 -2.759505 0.001204 9 6 0 -0.142238 -0.616267 -1.158703 10 1 0 -0.475168 -1.108745 -2.072395 11 1 0 -0.542203 0.395736 -1.116837 12 1 0 0.948381 -0.599555 -1.126016 13 6 0 -2.166413 -1.408271 -0.001276 14 1 0 -2.527518 -0.386806 0.106127 15 1 0 -2.493364 -1.835660 -0.949245 16 1 0 -2.524031 -2.020243 0.827500 17 8 0 -0.685726 0.574380 1.420833 18 1 0 -0.003017 1.229959 1.223992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552739 0.000000 3 H 2.117388 1.092853 0.000000 4 H 2.131385 1.094149 1.795029 0.000000 5 C 1.503815 2.479500 2.644169 2.629216 0.000000 6 H 2.127396 2.675338 2.373568 2.936478 1.090690 7 H 2.123770 3.432200 3.627282 3.641507 1.090179 8 H 2.129333 2.713973 3.028412 2.398683 1.090793 9 C 1.504374 2.501110 3.406519 2.716129 2.466163 10 H 2.124454 3.448249 4.221343 3.698538 2.695471 11 H 2.120903 2.715116 3.681689 3.083137 3.404588 12 H 2.127518 2.719126 3.691957 2.477014 2.687126 13 C 1.509234 2.488907 2.648008 3.408678 2.470204 14 H 2.122312 2.660989 2.944767 3.665141 3.404446 15 H 2.126469 3.437898 3.654662 4.231629 2.730245 16 H 2.127674 2.726458 2.423250 3.680800 2.656076 17 O 2.407319 1.373648 2.025119 2.082812 3.695891 18 H 2.951992 1.947404 2.774940 2.200941 4.204358 6 7 8 9 10 6 H 0.000000 7 H 1.783116 0.000000 8 H 1.787956 1.783997 0.000000 9 C 3.409693 2.707716 2.678995 0.000000 10 H 3.695404 2.477769 3.019064 1.090051 0.000000 11 H 4.225640 3.693556 3.673391 1.088979 1.783550 12 H 3.674917 3.053189 2.436493 1.091237 1.783648 13 C 2.704143 2.684702 3.415553 2.462557 2.690643 14 H 3.666591 3.694943 4.228094 2.709614 3.078847 15 H 3.105690 2.488254 3.708790 2.656800 2.421361 16 H 2.428002 2.964674 3.666191 3.404275 3.665796 17 O 3.942054 4.512478 3.984117 2.892581 3.883283 18 H 4.592615 5.016459 4.284711 3.017477 4.069230 11 12 13 14 15 11 H 0.000000 12 H 1.792353 0.000000 13 C 2.671511 3.408959 0.000000 14 H 2.459571 3.693957 1.088726 0.000000 15 H 2.968879 3.661258 1.090047 1.792807 0.000000 16 H 3.680359 4.229920 1.090537 1.785639 1.786570 17 O 2.547995 3.245746 2.854073 2.458563 3.833160 18 H 2.542858 3.126470 3.625164 3.199477 4.508082 16 17 18 16 H 0.000000 17 O 3.234730 0.000000 18 H 4.132375 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): 4.5528820 2.6803133 2.6737249 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 284.9054547568 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= 0.000003 0.000003 -0.000059 Rot= 1.000000 0.000006 -0.000002 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707445 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -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 7 0.000001668 -0.000001086 -0.000002300 2 6 0.000001736 -0.000000863 -0.000000286 3 1 -0.000000044 -0.000000341 -0.000000608 4 1 0.000000832 -0.000000812 -0.000000269 5 6 -0.000002476 0.000001598 -0.000000006 6 1 0.000000841 -0.000000117 -0.000000687 7 1 0.000000599 -0.000000221 -0.000000827 8 1 0.000000623 0.000000027 -0.000000744 9 6 -0.000001085 -0.000000190 0.000002820 10 1 -0.000000202 0.000000217 0.000000108 11 1 -0.000000375 0.000000467 0.000000319 12 1 0.000000710 0.000000433 -0.000000506 13 6 -0.000002118 -0.000000191 0.000001108 14 1 0.000000187 -0.000000568 0.000000169 15 1 0.000000109 -0.000000081 -0.000000557 16 1 0.000000521 -0.000000570 -0.000000026 17 8 -0.000002621 0.000001931 0.000002031 18 1 0.000001096 0.000000368 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002820 RMS 0.000001061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003226 RMS 0.000000662 Search for a local minimum. Step number 41 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 33 32 34 35 36 37 38 39 40 41 DE= -1.51D-09 DEPred=-1.49D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.92D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00192 0.00284 0.00322 0.00410 0.00554 Eigenvalues --- 0.04395 0.05035 0.05182 0.05458 0.05657 Eigenvalues --- 0.05785 0.05827 0.05872 0.05926 0.06537 Eigenvalues --- 0.07167 0.10166 0.12397 0.13894 0.14290 Eigenvalues --- 0.14599 0.15663 0.15807 0.15823 0.16039 Eigenvalues --- 0.16113 0.16253 0.16619 0.16733 0.16915 Eigenvalues --- 0.22774 0.28475 0.31232 0.32237 0.33986 Eigenvalues --- 0.34214 0.34351 0.34699 0.34736 0.34769 Eigenvalues --- 0.34822 0.34858 0.35089 0.35205 0.36015 Eigenvalues --- 0.37374 0.49346 0.55419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-6.94039862D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.90513 0.14269 -0.05557 0.00783 -0.00007 Iteration 1 RMS(Cart)= 0.00001123 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 2.93425 0.00000 0.00000 0.00001 0.00000 2.93426 R2 2.84180 0.00000 0.00000 -0.00001 0.00000 2.84179 R3 2.84285 0.00000 0.00000 -0.00001 -0.00001 2.84285 R4 2.85204 0.00000 0.00000 0.00000 0.00000 2.85204 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R7 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R10 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89224 0.00000 0.00000 0.00000 0.00000 1.89225 A2 1.91612 0.00000 0.00000 0.00000 -0.00001 1.91611 A3 1.89789 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A6 1.91288 0.00000 0.00000 0.00000 0.00000 1.91289 A7 1.83248 0.00000 0.00000 0.00000 -0.00001 1.83247 A8 1.84946 0.00000 0.00000 0.00000 -0.00001 1.84945 A9 1.92943 0.00000 0.00000 0.00001 0.00001 1.92943 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A12 2.00114 0.00000 0.00000 0.00000 0.00000 2.00115 A13 1.90459 0.00000 0.00000 0.00000 0.00000 1.90459 A14 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A17 1.92145 0.00000 0.00000 0.00000 0.00000 1.92144 A18 1.91579 0.00000 0.00000 0.00000 0.00000 1.91579 A19 1.90054 0.00000 0.00000 0.00000 0.00000 1.90053 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A23 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A24 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A25 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A26 1.89749 0.00000 0.00000 0.00000 0.00000 1.89748 A27 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A28 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A29 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A30 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -1.05061 0.00000 0.00000 -0.00001 -0.00001 -1.05061 D2 0.98766 0.00000 0.00000 -0.00001 -0.00001 0.98765 D3 -3.11744 0.00000 0.00000 -0.00001 0.00000 -3.11744 D4 3.13202 0.00000 0.00000 -0.00001 -0.00001 3.13201 D5 -1.11291 0.00000 0.00000 -0.00001 -0.00001 -1.11292 D6 1.06518 0.00000 0.00000 0.00000 0.00000 1.06518 D7 1.03934 0.00000 0.00000 -0.00001 -0.00001 1.03933 D8 3.07760 0.00000 0.00000 -0.00001 -0.00001 3.07758 D9 -1.02749 0.00000 0.00000 -0.00001 -0.00001 -1.02750 D10 1.01366 0.00000 0.00000 -0.00001 -0.00002 1.01364 D11 3.10282 0.00000 0.00000 -0.00001 -0.00001 3.10281 D12 -1.08814 0.00000 0.00000 -0.00001 -0.00001 -1.08816 D13 3.11044 0.00000 0.00000 -0.00002 -0.00002 3.11042 D14 -1.08358 0.00000 0.00000 -0.00001 -0.00002 -1.08359 D15 1.00864 0.00000 0.00000 -0.00002 -0.00002 1.00862 D16 -1.06098 0.00000 0.00000 -0.00001 -0.00002 -1.06100 D17 1.02819 0.00000 0.00000 -0.00001 -0.00001 1.02817 D18 3.12041 0.00000 0.00000 -0.00001 -0.00002 3.12039 D19 3.13908 0.00000 0.00001 -0.00001 0.00000 3.13907 D20 -1.05558 0.00000 0.00001 -0.00001 0.00000 -1.05558 D21 1.04994 0.00000 0.00001 -0.00001 0.00000 1.04994 D22 1.05677 0.00000 0.00000 -0.00001 0.00000 1.05677 D23 -3.13788 0.00000 0.00000 -0.00001 0.00000 -3.13788 D24 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D25 -1.06059 0.00000 0.00001 -0.00001 0.00000 -1.06059 D26 1.02794 0.00000 0.00001 -0.00001 0.00000 1.02794 D27 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D28 0.98286 0.00000 -0.00001 -0.00001 -0.00002 0.98285 D29 3.08585 0.00000 -0.00001 -0.00001 -0.00002 3.08583 D30 -1.10612 0.00000 -0.00001 -0.00002 -0.00002 -1.10614 D31 3.05404 0.00000 0.00000 -0.00001 -0.00002 3.05402 D32 -1.12616 0.00000 0.00000 -0.00002 -0.00002 -1.12618 D33 0.96506 0.00000 0.00000 -0.00002 -0.00002 0.96504 D34 -1.11183 0.00000 0.00000 -0.00001 -0.00001 -1.11184 D35 0.99116 0.00000 0.00000 -0.00001 -0.00002 0.99115 D36 3.08238 0.00000 0.00000 -0.00002 -0.00002 3.08236 D37 -1.81332 0.00000 -0.00002 0.00003 0.00001 -1.81332 D38 2.45554 0.00000 -0.00002 0.00003 0.00001 2.45555 D39 0.27565 0.00000 -0.00002 0.00003 0.00001 0.27565 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.888204D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657569 -1.387323 0.025801 2 6 0 -0.191618 -0.704790 1.340352 3 1 0 -0.613405 -1.316759 2.141549 4 1 0 0.900369 -0.773429 1.344420 5 6 0 -0.119835 -2.791523 0.003071 6 1 0 -0.477455 -3.325432 0.884349 7 1 0 -0.475573 -3.290762 -0.898429 8 1 0 0.970487 -2.759503 0.001189 9 6 0 -0.142237 -0.616266 -1.158697 10 1 0 -0.475163 -1.108746 -2.072390 11 1 0 -0.542203 0.395737 -1.116833 12 1 0 0.948383 -0.599552 -1.126010 13 6 0 -2.166417 -1.408276 -0.001279 14 1 0 -2.527527 -0.386815 0.106139 15 1 0 -2.493362 -1.835651 -0.949257 16 1 0 -2.524032 -2.020267 0.827485 17 8 0 -0.685718 0.574391 1.420833 18 1 0 -0.003003 1.229962 1.223987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552741 0.000000 3 H 2.117385 1.092853 0.000000 4 H 2.131383 1.094150 1.795030 0.000000 5 C 1.503812 2.479501 2.644168 2.629209 0.000000 6 H 2.127396 2.675333 2.373562 2.936458 1.090689 7 H 2.123771 3.432204 3.627278 3.641505 1.090180 8 H 2.129331 2.713980 3.028425 2.398682 1.090794 9 C 1.504370 2.501103 3.406510 2.716123 2.466160 10 H 2.124449 3.448244 4.221334 3.698530 2.695465 11 H 2.120902 2.715111 3.681680 3.083137 3.404586 12 H 2.127517 2.719120 3.691951 2.477007 2.687126 13 C 1.509237 2.488915 2.648005 3.408682 2.470200 14 H 2.122313 2.660988 2.944750 3.665144 3.404441 15 H 2.126469 3.437903 3.654664 4.231629 2.730247 16 H 2.127675 2.726475 2.423258 3.680808 2.656060 17 O 2.407328 1.373650 2.025119 2.082818 3.695896 18 H 2.951997 1.947404 2.774941 2.200946 4.204358 6 7 8 9 10 6 H 0.000000 7 H 1.783117 0.000000 8 H 1.787955 1.783995 0.000000 9 C 3.409690 2.707726 2.678983 0.000000 10 H 3.695404 2.477777 3.019045 1.090051 0.000000 11 H 4.225639 3.693564 3.673383 1.088979 1.783551 12 H 3.674911 3.053204 2.436483 1.091238 1.783647 13 C 2.704148 2.684694 3.415550 2.462560 2.690643 14 H 3.666589 3.694940 4.228092 2.709624 3.078859 15 H 3.105711 2.488253 3.708786 2.656793 2.421352 16 H 2.427996 2.964645 3.666183 3.404274 3.665789 17 O 3.942056 4.512488 3.984125 2.892578 3.883284 18 H 4.592611 5.016465 4.284711 3.017470 4.069225 11 12 13 14 15 11 H 0.000000 12 H 1.792353 0.000000 13 C 2.671516 3.408963 0.000000 14 H 2.459586 3.693967 1.088725 0.000000 15 H 2.968871 3.661255 1.090048 1.792806 0.000000 16 H 3.680366 4.229921 1.090537 1.785642 1.786572 17 O 2.547992 3.245741 2.854092 2.458576 3.833171 18 H 2.542854 3.126458 3.625181 3.199495 4.508088 16 17 18 16 H 0.000000 17 O 3.234765 0.000000 18 H 4.132407 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): 4.5528869 2.6803032 2.6737207 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 284.9053195911 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 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707446 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -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 7 0.000000320 0.000000126 -0.000000846 2 6 0.000000608 -0.000001196 -0.000000026 3 1 0.000000175 -0.000000136 0.000000112 4 1 0.000000218 -0.000000140 0.000000073 5 6 -0.000000497 0.000000696 -0.000000232 6 1 0.000000517 -0.000000147 -0.000000571 7 1 0.000000287 0.000000230 -0.000000627 8 1 0.000000400 -0.000000036 -0.000000600 9 6 -0.000000557 0.000000020 0.000000685 10 1 -0.000000163 0.000000623 -0.000000169 11 1 -0.000000461 0.000000189 0.000000302 12 1 -0.000000009 0.000000392 -0.000000248 13 6 -0.000000684 -0.000000163 0.000000200 14 1 -0.000000042 -0.000000146 0.000000431 15 1 0.000000050 0.000000043 0.000000111 16 1 0.000000340 -0.000000297 0.000000025 17 8 -0.000000946 -0.000000156 0.000001009 18 1 0.000000445 0.000000097 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001196 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000183 Search for a local minimum. Step number 42 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 33 32 34 35 36 37 38 39 40 41 42 DE= -7.56D-11 DEPred=-7.89D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 8.44D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00201 0.00282 0.00341 0.00409 0.00554 Eigenvalues --- 0.04358 0.05030 0.05204 0.05522 0.05665 Eigenvalues --- 0.05766 0.05827 0.05839 0.05894 0.06481 Eigenvalues --- 0.07131 0.10370 0.12580 0.13468 0.14384 Eigenvalues --- 0.14935 0.15628 0.15800 0.15973 0.16026 Eigenvalues --- 0.16086 0.16255 0.16504 0.16792 0.17501 Eigenvalues --- 0.22627 0.28305 0.30484 0.32292 0.33892 Eigenvalues --- 0.34252 0.34377 0.34729 0.34741 0.34778 Eigenvalues --- 0.34811 0.34838 0.35125 0.35230 0.35697 Eigenvalues --- 0.37114 0.47628 0.54381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-6.34482765D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.19201 -0.11013 -0.12384 0.04552 -0.00355 Iteration 1 RMS(Cart)= 0.00000385 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 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R4 2.85204 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R7 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R10 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89225 0.00000 0.00000 0.00000 0.00000 1.89224 A2 1.91611 0.00000 0.00000 0.00000 0.00000 1.91612 A3 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A6 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A7 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A8 1.84945 0.00000 0.00000 0.00000 0.00000 1.84945 A9 1.92943 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91738 0.00000 0.00000 0.00000 0.00000 1.91737 A12 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A13 1.90459 0.00000 0.00000 0.00000 0.00000 1.90459 A14 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90715 A16 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A17 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A18 1.91579 0.00000 0.00000 0.00000 0.00000 1.91578 A19 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A23 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A24 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A25 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A26 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A27 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A28 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A29 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -1.05061 0.00000 0.00000 0.00000 0.00000 -1.05062 D2 0.98765 0.00000 0.00000 0.00000 0.00000 0.98764 D3 -3.11744 0.00000 0.00000 0.00000 0.00000 -3.11744 D4 3.13201 0.00000 0.00000 0.00000 0.00000 3.13200 D5 -1.11292 0.00000 0.00000 0.00000 0.00000 -1.11292 D6 1.06518 0.00000 0.00000 0.00000 0.00000 1.06518 D7 1.03933 0.00000 -0.00001 0.00000 -0.00001 1.03932 D8 3.07758 0.00000 0.00000 0.00000 0.00000 3.07758 D9 -1.02750 0.00000 0.00000 0.00000 0.00000 -1.02750 D10 1.01364 0.00000 0.00000 0.00000 0.00000 1.01364 D11 3.10281 0.00000 0.00000 0.00000 0.00000 3.10281 D12 -1.08816 0.00000 0.00000 0.00000 0.00000 -1.08816 D13 3.11042 0.00000 0.00000 0.00000 0.00000 3.11042 D14 -1.08359 0.00000 0.00001 0.00000 0.00000 -1.08359 D15 1.00862 0.00000 0.00000 0.00000 0.00000 1.00863 D16 -1.06100 0.00000 0.00000 0.00000 0.00000 -1.06099 D17 1.02817 0.00000 0.00001 0.00000 0.00000 1.02818 D18 3.12039 0.00000 0.00000 0.00000 0.00000 3.12040 D19 3.13907 0.00000 -0.00001 0.00000 0.00000 3.13907 D20 -1.05558 0.00000 -0.00001 0.00000 -0.00001 -1.05559 D21 1.04994 0.00000 0.00000 0.00000 0.00000 1.04994 D22 1.05677 0.00000 0.00000 0.00000 0.00000 1.05676 D23 -3.13788 0.00000 -0.00001 0.00000 0.00000 -3.13789 D24 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D25 -1.06059 0.00000 0.00000 0.00000 0.00000 -1.06060 D26 1.02794 0.00000 0.00000 0.00000 -0.00001 1.02794 D27 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D28 0.98285 0.00000 0.00000 0.00001 0.00001 0.98285 D29 3.08583 0.00000 0.00000 0.00001 0.00001 3.08584 D30 -1.10614 0.00000 0.00000 0.00001 0.00001 -1.10613 D31 3.05402 0.00000 0.00000 0.00000 0.00001 3.05403 D32 -1.12618 0.00000 0.00000 0.00001 0.00001 -1.12617 D33 0.96504 0.00000 0.00000 0.00000 0.00001 0.96504 D34 -1.11184 0.00000 0.00000 0.00001 0.00001 -1.11183 D35 0.99115 0.00000 0.00000 0.00001 0.00001 0.99115 D36 3.08236 0.00000 0.00000 0.00001 0.00001 3.08237 D37 -1.81332 0.00000 0.00001 0.00000 0.00001 -1.81331 D38 2.45555 0.00000 0.00001 0.00000 0.00001 2.45556 D39 0.27565 0.00000 0.00001 0.00000 0.00001 0.27567 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.060093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657569 -1.387322 0.025800 2 6 0 -0.191618 -0.704791 1.340353 3 1 0 -0.613409 -1.316759 2.141549 4 1 0 0.900369 -0.773434 1.344424 5 6 0 -0.119835 -2.791521 0.003070 6 1 0 -0.477454 -3.325432 0.884347 7 1 0 -0.475569 -3.290761 -0.898432 8 1 0 0.970488 -2.759502 0.001190 9 6 0 -0.142239 -0.616266 -1.158697 10 1 0 -0.475161 -1.108747 -2.072391 11 1 0 -0.542208 0.395736 -1.116836 12 1 0 0.948382 -0.599549 -1.126011 13 6 0 -2.166418 -1.408275 -0.001278 14 1 0 -2.527527 -0.386813 0.106133 15 1 0 -2.493362 -1.835656 -0.949254 16 1 0 -2.524031 -2.020261 0.827490 17 8 0 -0.685716 0.574391 1.420838 18 1 0 -0.003000 1.229960 1.223984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552742 0.000000 3 H 2.117386 1.092853 0.000000 4 H 2.131385 1.094150 1.795030 0.000000 5 C 1.503811 2.479500 2.644169 2.629206 0.000000 6 H 2.127396 2.675332 2.373564 2.936454 1.090689 7 H 2.123772 3.432204 3.627281 3.641503 1.090180 8 H 2.129331 2.713979 3.028427 2.398680 1.090794 9 C 1.504369 2.501105 3.406511 2.716128 2.466158 10 H 2.124449 3.448246 4.221335 3.698533 2.695463 11 H 2.120901 2.715116 3.681682 3.083146 3.404584 12 H 2.127518 2.719122 3.691954 2.477012 2.687127 13 C 1.509238 2.488915 2.648003 3.408684 2.470200 14 H 2.122314 2.660993 2.944752 3.665149 3.404442 15 H 2.126469 3.437904 3.654660 4.231630 2.730243 16 H 2.127674 2.726470 2.423250 3.680804 2.656063 17 O 2.407331 1.373651 2.025117 2.082819 3.695896 18 H 2.951995 1.947404 2.774942 2.200947 4.204354 6 7 8 9 10 6 H 0.000000 7 H 1.783117 0.000000 8 H 1.787954 1.783994 0.000000 9 C 3.409689 2.707724 2.678985 0.000000 10 H 3.695402 2.477774 3.019044 1.090051 0.000000 11 H 4.225638 3.693562 3.673385 1.088979 1.783550 12 H 3.674913 3.053203 2.436487 1.091238 1.783646 13 C 2.704148 2.684698 3.415552 2.462560 2.690647 14 H 3.666592 3.694942 4.228093 2.709621 3.078858 15 H 3.105706 2.488253 3.708786 2.656795 2.421358 16 H 2.427999 2.964654 3.666184 3.404273 3.665793 17 O 3.942057 4.512490 3.984125 2.892582 3.883289 18 H 4.592609 5.016462 4.284707 3.017467 4.069224 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 C 2.671514 3.408965 0.000000 14 H 2.459579 3.693965 1.088725 0.000000 15 H 2.968872 3.661258 1.090048 1.792807 0.000000 16 H 3.680362 4.229922 1.090536 1.785642 1.786572 17 O 2.547999 3.245743 2.854095 2.458583 3.833177 18 H 2.542856 3.126453 3.625180 3.199498 4.508090 16 17 18 16 H 0.000000 17 O 3.234761 0.000000 18 H 4.132401 0.966759 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): 4.5528839 2.6803015 2.6737188 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 284.9052475106 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= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707446 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -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 7 0.000000103 0.000000101 0.000000018 2 6 0.000000053 -0.000000344 0.000000044 3 1 0.000000291 -0.000000462 0.000000008 4 1 0.000000092 -0.000000095 -0.000000071 5 6 0.000000081 0.000000073 -0.000000472 6 1 0.000000296 -0.000000144 -0.000000511 7 1 0.000000081 0.000000293 -0.000000538 8 1 0.000000152 0.000000224 -0.000000586 9 6 -0.000000259 0.000000280 0.000000090 10 1 -0.000000297 0.000000556 -0.000000009 11 1 -0.000000315 0.000000307 0.000000396 12 1 -0.000000222 0.000000468 -0.000000032 13 6 -0.000000010 -0.000000185 0.000000023 14 1 -0.000000064 -0.000000204 0.000000492 15 1 -0.000000088 0.000000071 0.000000094 16 1 0.000000164 -0.000000368 0.000000056 17 8 0.000000014 -0.000000386 0.000000474 18 1 -0.000000073 -0.000000186 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000586 RMS 0.000000280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 43 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 33 32 34 35 36 37 38 39 40 41 42 43 DE= -8.47D-12 DEPred=-9.06D-12 R= 9.35D-01 Trust test= 9.35D-01 RLast= 3.64D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 -1 1 1 1 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00199 0.00287 0.00343 0.00407 0.00559 Eigenvalues --- 0.04427 0.04996 0.05201 0.05425 0.05657 Eigenvalues --- 0.05796 0.05811 0.05862 0.05916 0.06526 Eigenvalues --- 0.07158 0.10273 0.12623 0.13232 0.14404 Eigenvalues --- 0.14976 0.15654 0.15766 0.15986 0.16016 Eigenvalues --- 0.16255 0.16382 0.16487 0.16824 0.17131 Eigenvalues --- 0.22055 0.28134 0.29797 0.32372 0.33893 Eigenvalues --- 0.34246 0.34371 0.34731 0.34736 0.34773 Eigenvalues --- 0.34789 0.34833 0.35135 0.35254 0.35675 Eigenvalues --- 0.37039 0.48017 0.53869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.49017003D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.90222 0.12260 -0.01642 -0.01311 0.00471 Iteration 1 RMS(Cart)= 0.00000108 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 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R7 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R10 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A2 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A3 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A6 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A7 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A8 1.84945 0.00000 0.00000 0.00000 0.00000 1.84945 A9 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91737 0.00000 0.00000 0.00000 0.00000 1.91737 A12 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A13 1.90459 0.00000 0.00000 0.00000 0.00000 1.90459 A14 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A15 1.90715 0.00000 0.00000 0.00000 0.00000 1.90715 A16 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A17 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A18 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A19 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A23 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A24 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A25 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A26 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A27 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A28 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -1.05062 0.00000 0.00000 0.00000 0.00000 -1.05062 D2 0.98764 0.00000 0.00000 0.00000 0.00000 0.98764 D3 -3.11744 0.00000 0.00000 0.00000 0.00000 -3.11744 D4 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D5 -1.11292 0.00000 0.00000 0.00000 0.00000 -1.11292 D6 1.06518 0.00000 0.00000 0.00000 0.00000 1.06518 D7 1.03932 0.00000 0.00000 0.00000 0.00000 1.03932 D8 3.07758 0.00000 0.00000 0.00000 0.00000 3.07758 D9 -1.02750 0.00000 0.00000 0.00000 0.00000 -1.02750 D10 1.01364 0.00000 0.00000 0.00000 0.00000 1.01364 D11 3.10281 0.00000 0.00000 0.00000 0.00000 3.10281 D12 -1.08816 0.00000 0.00000 0.00000 0.00000 -1.08816 D13 3.11042 0.00000 0.00000 0.00000 0.00000 3.11042 D14 -1.08359 0.00000 0.00000 0.00000 0.00000 -1.08359 D15 1.00863 0.00000 0.00000 0.00000 0.00000 1.00863 D16 -1.06099 0.00000 0.00000 0.00000 0.00000 -1.06099 D17 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D18 3.12040 0.00000 0.00000 0.00000 0.00000 3.12040 D19 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D20 -1.05559 0.00000 0.00000 0.00000 0.00000 -1.05559 D21 1.04994 0.00000 0.00000 0.00000 0.00000 1.04993 D22 1.05676 0.00000 0.00000 0.00000 0.00000 1.05676 D23 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D24 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D25 -1.06060 0.00000 0.00000 0.00000 0.00000 -1.06060 D26 1.02794 0.00000 0.00000 0.00000 0.00000 1.02794 D27 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D28 0.98285 0.00000 0.00000 0.00000 0.00000 0.98285 D29 3.08584 0.00000 0.00000 0.00000 0.00000 3.08584 D30 -1.10613 0.00000 0.00000 0.00000 0.00000 -1.10613 D31 3.05403 0.00000 0.00000 0.00000 0.00000 3.05402 D32 -1.12617 0.00000 0.00000 0.00000 0.00000 -1.12617 D33 0.96504 0.00000 0.00000 0.00000 0.00000 0.96504 D34 -1.11183 0.00000 0.00000 0.00000 0.00000 -1.11184 D35 0.99115 0.00000 0.00000 0.00000 0.00000 0.99115 D36 3.08237 0.00000 0.00000 0.00000 0.00000 3.08237 D37 -1.81331 0.00000 0.00000 0.00000 0.00000 -1.81331 D38 2.45556 0.00000 0.00000 0.00000 0.00000 2.45556 D39 0.27567 0.00000 0.00000 0.00000 0.00000 0.27567 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.108507D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3737 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,11) 1.089 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(13,15) 1.09 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7854 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.7414 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.133 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.1363 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.6003 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.993 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9658 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5485 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3243 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.8574 -DE/DX = 0.0 ! ! A12 A(4,2,17) 114.6572 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.1252 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.8703 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.2714 -DE/DX = 0.0 ! ! A16 A(6,5,7) 109.694 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.0905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.7663 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.8926 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.6769 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0643 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8711 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7109 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5909 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.4695 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.7176 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.7836 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.7425 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0454 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.0313 -DE/DX = 0.0 ! ! A31 A(2,17,18) 111.4402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -60.196 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 56.5877 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -178.6163 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.4506 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -63.7657 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.0302 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 59.5487 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 176.3324 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -58.8716 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 58.0773 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 177.778 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -62.3468 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 178.2142 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -62.0851 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 57.7901 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -60.7904 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 58.9103 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 178.7855 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 179.8553 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -60.4806 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 60.1568 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 60.5481 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -179.7878 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -59.1504 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.7676 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 58.8965 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 179.5339 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 56.3134 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 176.8057 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -63.3765 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 174.9829 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -64.5249 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 55.2929 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -63.7033 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 56.7889 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 176.6067 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) -103.8949 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) 140.6932 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) 15.7946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657569 -1.387322 0.025800 2 6 0 -0.191618 -0.704791 1.340353 3 1 0 -0.613409 -1.316759 2.141549 4 1 0 0.900369 -0.773434 1.344424 5 6 0 -0.119835 -2.791521 0.003070 6 1 0 -0.477454 -3.325432 0.884347 7 1 0 -0.475569 -3.290761 -0.898432 8 1 0 0.970488 -2.759502 0.001190 9 6 0 -0.142239 -0.616266 -1.158697 10 1 0 -0.475161 -1.108747 -2.072391 11 1 0 -0.542208 0.395736 -1.116836 12 1 0 0.948382 -0.599549 -1.126011 13 6 0 -2.166418 -1.408275 -0.001278 14 1 0 -2.527527 -0.386813 0.106133 15 1 0 -2.493362 -1.835656 -0.949254 16 1 0 -2.524031 -2.020261 0.827490 17 8 0 -0.685716 0.574391 1.420838 18 1 0 -0.003000 1.229960 1.223984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552742 0.000000 3 H 2.117386 1.092853 0.000000 4 H 2.131385 1.094150 1.795030 0.000000 5 C 1.503811 2.479500 2.644169 2.629206 0.000000 6 H 2.127396 2.675332 2.373564 2.936454 1.090689 7 H 2.123772 3.432204 3.627281 3.641503 1.090180 8 H 2.129331 2.713979 3.028427 2.398680 1.090794 9 C 1.504369 2.501105 3.406511 2.716128 2.466158 10 H 2.124449 3.448246 4.221335 3.698533 2.695463 11 H 2.120901 2.715116 3.681682 3.083146 3.404584 12 H 2.127518 2.719122 3.691954 2.477012 2.687127 13 C 1.509238 2.488915 2.648003 3.408684 2.470200 14 H 2.122314 2.660993 2.944752 3.665149 3.404442 15 H 2.126469 3.437904 3.654660 4.231630 2.730243 16 H 2.127674 2.726470 2.423250 3.680804 2.656063 17 O 2.407331 1.373651 2.025117 2.082819 3.695896 18 H 2.951995 1.947404 2.774942 2.200947 4.204354 6 7 8 9 10 6 H 0.000000 7 H 1.783117 0.000000 8 H 1.787954 1.783994 0.000000 9 C 3.409689 2.707724 2.678985 0.000000 10 H 3.695402 2.477774 3.019044 1.090051 0.000000 11 H 4.225638 3.693562 3.673385 1.088979 1.783550 12 H 3.674913 3.053203 2.436487 1.091238 1.783646 13 C 2.704148 2.684698 3.415552 2.462560 2.690647 14 H 3.666592 3.694942 4.228093 2.709621 3.078858 15 H 3.105706 2.488253 3.708786 2.656795 2.421358 16 H 2.427999 2.964654 3.666184 3.404273 3.665793 17 O 3.942057 4.512490 3.984125 2.892582 3.883289 18 H 4.592609 5.016462 4.284707 3.017467 4.069224 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 C 2.671514 3.408965 0.000000 14 H 2.459579 3.693965 1.088725 0.000000 15 H 2.968872 3.661258 1.090048 1.792807 0.000000 16 H 3.680362 4.229922 1.090536 1.785642 1.786572 17 O 2.547999 3.245743 2.854095 2.458583 3.833177 18 H 2.542856 3.126453 3.625180 3.199498 4.508090 16 17 18 16 H 0.000000 17 O 3.234761 0.000000 18 H 4.132401 0.966759 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): 4.5528839 2.6803015 2.6737188 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41095 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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29049 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42200 0.43043 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54795 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64451 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75660 0.77512 0.78095 Alpha virt. eigenvalues -- 0.83377 0.89921 0.99084 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19256 1.26023 1.26827 1.27808 1.30641 Alpha virt. eigenvalues -- 1.31469 1.42940 1.43201 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62960 1.63728 1.64975 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72329 1.82402 1.82525 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89287 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91718 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22422 2.23113 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41755 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53004 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68465 2.70203 2.73455 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81846 2.97623 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31122 3.33348 3.79757 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962890 0.165885 -0.048966 -0.039504 0.232364 -0.029919 2 C 0.165885 4.733970 0.402652 0.386351 -0.035586 -0.002561 3 H -0.048966 0.402652 0.530531 -0.033450 -0.000497 0.004627 4 H -0.039504 0.386351 -0.033450 0.556286 0.000318 -0.000731 5 C 0.232364 -0.035586 -0.000497 0.000318 4.920448 0.389736 6 H -0.029919 -0.002561 0.004627 -0.000731 0.389736 0.501422 7 H -0.027539 0.002799 -0.000247 -0.000068 0.391297 -0.023140 8 H -0.029725 -0.003341 -0.000399 0.003943 0.389134 -0.023639 9 C 0.225066 -0.033164 0.004592 -0.005392 -0.042113 0.004072 10 H -0.028514 0.003678 -0.000144 -0.000040 -0.002644 0.000011 11 H -0.032509 -0.003734 0.000225 0.000186 0.004100 -0.000187 12 H -0.030478 -0.002094 -0.000034 0.003614 -0.003160 0.000004 13 C 0.234237 -0.039806 -0.004799 0.004340 -0.043571 -0.003426 14 H -0.028626 -0.005804 -0.000241 0.000337 0.003707 0.000017 15 H -0.029293 0.003543 -0.000042 -0.000158 -0.003286 -0.000320 16 H -0.030279 -0.002213 0.003714 -0.000023 -0.002719 0.003260 17 O -0.062563 0.274754 -0.037693 -0.025106 0.002112 0.000045 18 H 0.000483 -0.025484 0.005453 -0.011227 -0.000082 0.000004 7 8 9 10 11 12 1 N -0.027539 -0.029725 0.225066 -0.028514 -0.032509 -0.030478 2 C 0.002799 -0.003341 -0.033164 0.003678 -0.003734 -0.002094 3 H -0.000247 -0.000399 0.004592 -0.000144 0.000225 -0.000034 4 H -0.000068 0.003943 -0.005392 -0.000040 0.000186 0.003614 5 C 0.391297 0.389134 -0.042113 -0.002644 0.004100 -0.003160 6 H -0.023140 -0.023639 0.004072 0.000011 -0.000187 0.000004 7 H 0.496929 -0.023206 -0.003453 0.002949 -0.000054 -0.000343 8 H -0.023206 0.506255 -0.003090 -0.000387 0.000036 0.003267 9 C -0.003453 -0.003090 4.942802 0.392162 0.386625 0.387540 10 H 0.002949 -0.000387 0.392162 0.493673 -0.021884 -0.023184 11 H -0.000054 0.000036 0.386625 -0.021884 0.498311 -0.023884 12 H -0.000343 0.003267 0.387540 -0.023184 -0.023884 0.514752 13 C -0.002434 0.003940 -0.046604 -0.003368 -0.002798 0.003936 14 H 0.000006 -0.000182 -0.003002 -0.000307 0.003209 0.000013 15 H 0.003094 -0.000009 -0.003243 0.003398 -0.000539 0.000049 16 H -0.000520 0.000043 0.003875 0.000018 0.000042 -0.000202 17 O -0.000081 0.000026 -0.000095 0.000203 0.010587 -0.000481 18 H 0.000003 -0.000013 0.001970 -0.000018 0.000201 -0.000044 13 14 15 16 17 18 1 N 0.234237 -0.028626 -0.029293 -0.030279 -0.062563 0.000483 2 C -0.039806 -0.005804 0.003543 -0.002213 0.274754 -0.025484 3 H -0.004799 -0.000241 -0.000042 0.003714 -0.037693 0.005453 4 H 0.004340 0.000337 -0.000158 -0.000023 -0.025106 -0.011227 5 C -0.043571 0.003707 -0.003286 -0.002719 0.002112 -0.000082 6 H -0.003426 0.000017 -0.000320 0.003260 0.000045 0.000004 7 H -0.002434 0.000006 0.003094 -0.000520 -0.000081 0.000003 8 H 0.003940 -0.000182 -0.000009 0.000043 0.000026 -0.000013 9 C -0.046604 -0.003002 -0.003243 0.003875 -0.000095 0.001970 10 H -0.003368 -0.000307 0.003398 0.000018 0.000203 -0.000018 11 H -0.002798 0.003209 -0.000539 0.000042 0.010587 0.000201 12 H 0.003936 0.000013 0.000049 -0.000202 -0.000481 -0.000044 13 C 4.938296 0.389118 0.391116 0.389073 -0.004492 0.000025 14 H 0.389118 0.473987 -0.022297 -0.021557 0.011033 -0.000289 15 H 0.391116 -0.022297 0.505073 -0.024010 0.000073 -0.000005 16 H 0.389073 -0.021557 -0.024010 0.506180 -0.000239 0.000003 17 O -0.004492 0.011033 0.000073 -0.000239 8.022596 0.297587 18 H 0.000025 -0.000289 -0.000005 0.000003 0.297587 0.377023 Mulliken charges: 1 1 N -0.403009 2 C 0.180154 3 H 0.174719 4 H 0.160324 5 C -0.199560 6 H 0.180727 7 H 0.184006 8 H 0.177348 9 C -0.208548 10 H 0.184396 11 H 0.182067 12 H 0.170731 13 C -0.202784 14 H 0.200877 15 H 0.176857 16 H 0.175554 17 O -0.488268 18 H 0.354409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403009 2 C 0.515196 5 C 0.342521 9 C 0.328646 13 C 0.350505 17 O -0.133859 Electronic spatial extent (au): = 896.0738 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6580 Y= -6.1174 Z= 0.0560 Tot= 6.3384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9981 YY= -19.7541 ZZ= -31.7783 XY= 5.7617 XZ= 2.0371 YZ= -0.2983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8213 YY= 7.4228 ZZ= -4.6015 XY= 5.7617 XZ= 2.0371 YZ= -0.2983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.7598 YYY= 88.1408 ZZZ= -26.6415 XYY= 15.8823 XXY= 28.8724 XXZ= -9.4916 XZZ= 23.7151 YZZ= 32.2796 YYZ= -5.0467 XYZ= 2.2556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.8724 YYYY= -461.0790 ZZZZ= -243.4602 XXXY= -60.0743 XXXZ= 16.7402 YYYX= -62.3882 YYYZ= -5.8998 ZZZX= 20.9907 ZZZY= -12.0130 XXYY= -124.9046 XXZZ= -88.4658 YYZZ= -119.8288 XXYZ= -5.0181 YYXZ= 5.4747 ZZXY= -15.2128 N-N= 2.849052475106D+02 E-N=-1.231896552017D+03 KE= 2.866401883093D+02 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 30-Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ul trafine opt=vtight\\N(CH3)3(CH2OH) frequency\\1,1\N,-0.6575690008,-1.3 873221699,0.0257997898\C,-0.1916177673,-0.7047914653,1.3403529119\H,-0 .6134088296,-1.3167589499,2.1415488786\H,0.9003693388,-0.7734335069,1. 3444244929\C,-0.1198349104,-2.7915209638,0.0030696264\H,-0.4774544103, -3.325431745,0.8843472814\H,-0.4755691599,-3.290760786,-0.8984315632\H ,0.9704876025,-2.7595020894,0.0011901016\C,-0.1422385438,-0.6162660655 ,-1.1586970974\H,-0.4751605487,-1.108747399,-2.0723912752\H,-0.5422077 857,0.3957359893,-1.1168361952\H,0.9483819465,-0.5995490027,-1.1260105 985\C,-2.1664181065,-1.4082754812,-0.0012781609\H,-2.5275271944,-0.386 8131554,0.1061331982\H,-2.4933622639,-1.8356563701,-0.9492538625\H,-2. 524030702,-2.0202606486,0.8274903276\O,-0.6857158016,0.5743908134,1.42 08376881\H,-0.0029998629,1.2299599963,1.2239844563\\Version=ES64L-G09R evD.01\HF=-289.3947074\RMSD=6.929e-09\RMSF=2.800e-07\Dipole=0.5749662, -0.4046986,-0.4601714\Quadrupole=-2.0975425,5.518641,-3.4210985,4.2837 027,1.5145148,-0.2217836\PG=C01 [X(C4H12N1O1)]\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 1 hours 23 minutes 37.8 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 13:43:52 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------------ N(CH3)3(CH2OH) frequency ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.6575690008,-1.3873221699,0.0257997898 C,0,-0.1916177673,-0.7047914653,1.3403529119 H,0,-0.6134088296,-1.3167589499,2.1415488786 H,0,0.9003693388,-0.7734335069,1.3444244929 C,0,-0.1198349104,-2.7915209638,0.0030696264 H,0,-0.4774544103,-3.325431745,0.8843472814 H,0,-0.4755691599,-3.290760786,-0.8984315632 H,0,0.9704876025,-2.7595020894,0.0011901016 C,0,-0.1422385438,-0.6162660655,-1.1586970974 H,0,-0.4751605487,-1.108747399,-2.0723912752 H,0,-0.5422077857,0.3957359893,-1.1168361952 H,0,0.9483819465,-0.5995490027,-1.1260105985 C,0,-2.1664181065,-1.4082754812,-0.0012781609 H,0,-2.5275271944,-0.3868131554,0.1061331982 H,0,-2.4933622639,-1.8356563701,-0.9492538625 H,0,-2.524030702,-2.0202606486,0.8274903276 O,0,-0.6857158016,0.5743908134,1.4208376881 H,0,-0.0029998629,1.2299599963,1.2239844563 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5038 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5044 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3737 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.089 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.09 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0905 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.4176 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.7854 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.7414 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 110.133 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 110.1363 calculate D2E/DX2 analytically ! ! A6 A(9,1,13) 109.6003 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.993 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 105.9658 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.5485 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.3243 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 109.8574 calculate D2E/DX2 analytically ! ! A12 A(4,2,17) 114.6572 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 109.1252 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 108.8703 calculate D2E/DX2 analytically ! ! A15 A(1,5,8) 109.2714 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 109.694 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 110.0905 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.7663 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.8926 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.6769 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.0643 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.8711 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7109 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5909 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 108.4695 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 108.7176 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 108.7836 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 110.7425 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 110.0454 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 110.0313 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 111.4402 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -60.196 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 56.5877 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,17) -178.6163 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 179.4506 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,4) -63.7657 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,17) 61.0302 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 59.5487 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) 176.3324 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -58.8716 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 58.0773 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 177.778 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,8) -62.3468 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,6) 178.2142 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,7) -62.0851 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,8) 57.7901 calculate D2E/DX2 analytically ! ! D16 D(13,1,5,6) -60.7904 calculate D2E/DX2 analytically ! ! D17 D(13,1,5,7) 58.9103 calculate D2E/DX2 analytically ! ! D18 D(13,1,5,8) 178.7855 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) 179.8553 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) -60.4806 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,12) 60.1568 calculate D2E/DX2 analytically ! ! D22 D(5,1,9,10) 60.5481 calculate D2E/DX2 analytically ! ! D23 D(5,1,9,11) -179.7878 calculate D2E/DX2 analytically ! ! D24 D(5,1,9,12) -59.1504 calculate D2E/DX2 analytically ! ! D25 D(13,1,9,10) -60.7676 calculate D2E/DX2 analytically ! ! D26 D(13,1,9,11) 58.8965 calculate D2E/DX2 analytically ! ! D27 D(13,1,9,12) 179.5339 calculate D2E/DX2 analytically ! ! D28 D(2,1,13,14) 56.3134 calculate D2E/DX2 analytically ! ! D29 D(2,1,13,15) 176.8057 calculate D2E/DX2 analytically ! ! D30 D(2,1,13,16) -63.3765 calculate D2E/DX2 analytically ! ! D31 D(5,1,13,14) 174.9829 calculate D2E/DX2 analytically ! ! D32 D(5,1,13,15) -64.5249 calculate D2E/DX2 analytically ! ! D33 D(5,1,13,16) 55.2929 calculate D2E/DX2 analytically ! ! D34 D(9,1,13,14) -63.7033 calculate D2E/DX2 analytically ! ! D35 D(9,1,13,15) 56.7889 calculate D2E/DX2 analytically ! ! D36 D(9,1,13,16) 176.6067 calculate D2E/DX2 analytically ! ! D37 D(1,2,17,18) -103.8949 calculate D2E/DX2 analytically ! ! D38 D(3,2,17,18) 140.6932 calculate D2E/DX2 analytically ! ! D39 D(4,2,17,18) 15.7946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.657569 -1.387322 0.025800 2 6 0 -0.191618 -0.704791 1.340353 3 1 0 -0.613409 -1.316759 2.141549 4 1 0 0.900369 -0.773434 1.344424 5 6 0 -0.119835 -2.791521 0.003070 6 1 0 -0.477454 -3.325432 0.884347 7 1 0 -0.475569 -3.290761 -0.898432 8 1 0 0.970488 -2.759502 0.001190 9 6 0 -0.142239 -0.616266 -1.158697 10 1 0 -0.475161 -1.108747 -2.072391 11 1 0 -0.542208 0.395736 -1.116836 12 1 0 0.948382 -0.599549 -1.126011 13 6 0 -2.166418 -1.408275 -0.001278 14 1 0 -2.527527 -0.386813 0.106133 15 1 0 -2.493362 -1.835656 -0.949254 16 1 0 -2.524031 -2.020261 0.827490 17 8 0 -0.685716 0.574391 1.420838 18 1 0 -0.003000 1.229960 1.223984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.552742 0.000000 3 H 2.117386 1.092853 0.000000 4 H 2.131385 1.094150 1.795030 0.000000 5 C 1.503811 2.479500 2.644169 2.629206 0.000000 6 H 2.127396 2.675332 2.373564 2.936454 1.090689 7 H 2.123772 3.432204 3.627281 3.641503 1.090180 8 H 2.129331 2.713979 3.028427 2.398680 1.090794 9 C 1.504369 2.501105 3.406511 2.716128 2.466158 10 H 2.124449 3.448246 4.221335 3.698533 2.695463 11 H 2.120901 2.715116 3.681682 3.083146 3.404584 12 H 2.127518 2.719122 3.691954 2.477012 2.687127 13 C 1.509238 2.488915 2.648003 3.408684 2.470200 14 H 2.122314 2.660993 2.944752 3.665149 3.404442 15 H 2.126469 3.437904 3.654660 4.231630 2.730243 16 H 2.127674 2.726470 2.423250 3.680804 2.656063 17 O 2.407331 1.373651 2.025117 2.082819 3.695896 18 H 2.951995 1.947404 2.774942 2.200947 4.204354 6 7 8 9 10 6 H 0.000000 7 H 1.783117 0.000000 8 H 1.787954 1.783994 0.000000 9 C 3.409689 2.707724 2.678985 0.000000 10 H 3.695402 2.477774 3.019044 1.090051 0.000000 11 H 4.225638 3.693562 3.673385 1.088979 1.783550 12 H 3.674913 3.053203 2.436487 1.091238 1.783646 13 C 2.704148 2.684698 3.415552 2.462560 2.690647 14 H 3.666592 3.694942 4.228093 2.709621 3.078858 15 H 3.105706 2.488253 3.708786 2.656795 2.421358 16 H 2.427999 2.964654 3.666184 3.404273 3.665793 17 O 3.942057 4.512490 3.984125 2.892582 3.883289 18 H 4.592609 5.016462 4.284707 3.017467 4.069224 11 12 13 14 15 11 H 0.000000 12 H 1.792354 0.000000 13 C 2.671514 3.408965 0.000000 14 H 2.459579 3.693965 1.088725 0.000000 15 H 2.968872 3.661258 1.090048 1.792807 0.000000 16 H 3.680362 4.229922 1.090536 1.785642 1.786572 17 O 2.547999 3.245743 2.854095 2.458583 3.833177 18 H 2.542856 3.126453 3.625180 3.199498 4.508090 16 17 18 16 H 0.000000 17 O 3.234761 0.000000 18 H 4.132401 0.966759 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): 4.5528839 2.6803015 2.6737188 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 284.9052475106 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= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707446 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.58D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.37D+00 1.73D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 1.64D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.84D-05 5.41D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.25D-08 1.20D-05. 18 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 7.11D-12 2.87D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.07D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 291 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41095 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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00023 0.00603 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29049 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31337 0.33228 0.37271 0.42200 0.43043 Alpha virt. eigenvalues -- 0.46483 0.53799 0.54795 0.56262 0.58436 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64451 0.66458 0.66781 Alpha virt. eigenvalues -- 0.68395 0.69452 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75660 0.77512 0.78095 Alpha virt. eigenvalues -- 0.83377 0.89921 0.99084 1.03815 1.06075 Alpha virt. eigenvalues -- 1.19256 1.26023 1.26827 1.27808 1.30641 Alpha virt. eigenvalues -- 1.31469 1.42940 1.43201 1.55180 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62960 1.63728 1.64975 1.65625 Alpha virt. eigenvalues -- 1.68973 1.69916 1.72329 1.82402 1.82525 Alpha virt. eigenvalues -- 1.83683 1.85776 1.86329 1.87874 1.89287 Alpha virt. eigenvalues -- 1.90824 1.91288 1.91718 1.93147 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11934 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22422 2.23113 2.27104 2.39913 2.40660 Alpha virt. eigenvalues -- 2.41755 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48936 2.50535 2.53004 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68465 2.70203 2.73455 2.74438 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81846 2.97623 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22188 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25587 3.28284 3.31122 3.33348 3.79757 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962889 0.165885 -0.048966 -0.039504 0.232364 -0.029919 2 C 0.165885 4.733970 0.402652 0.386351 -0.035586 -0.002561 3 H -0.048966 0.402652 0.530531 -0.033450 -0.000497 0.004627 4 H -0.039504 0.386351 -0.033450 0.556286 0.000318 -0.000731 5 C 0.232364 -0.035586 -0.000497 0.000318 4.920448 0.389736 6 H -0.029919 -0.002561 0.004627 -0.000731 0.389736 0.501422 7 H -0.027539 0.002799 -0.000247 -0.000068 0.391297 -0.023140 8 H -0.029725 -0.003341 -0.000399 0.003943 0.389134 -0.023639 9 C 0.225066 -0.033164 0.004592 -0.005392 -0.042113 0.004072 10 H -0.028514 0.003678 -0.000144 -0.000040 -0.002644 0.000011 11 H -0.032509 -0.003734 0.000225 0.000186 0.004100 -0.000187 12 H -0.030478 -0.002094 -0.000034 0.003614 -0.003160 0.000004 13 C 0.234237 -0.039806 -0.004799 0.004340 -0.043571 -0.003426 14 H -0.028626 -0.005804 -0.000241 0.000337 0.003707 0.000017 15 H -0.029293 0.003543 -0.000042 -0.000158 -0.003286 -0.000320 16 H -0.030279 -0.002213 0.003714 -0.000023 -0.002719 0.003260 17 O -0.062563 0.274754 -0.037693 -0.025106 0.002112 0.000045 18 H 0.000483 -0.025484 0.005453 -0.011227 -0.000082 0.000004 7 8 9 10 11 12 1 N -0.027539 -0.029725 0.225066 -0.028514 -0.032509 -0.030478 2 C 0.002799 -0.003341 -0.033164 0.003678 -0.003734 -0.002094 3 H -0.000247 -0.000399 0.004592 -0.000144 0.000225 -0.000034 4 H -0.000068 0.003943 -0.005392 -0.000040 0.000186 0.003614 5 C 0.391297 0.389134 -0.042113 -0.002644 0.004100 -0.003160 6 H -0.023140 -0.023639 0.004072 0.000011 -0.000187 0.000004 7 H 0.496929 -0.023206 -0.003453 0.002949 -0.000054 -0.000343 8 H -0.023206 0.506255 -0.003090 -0.000387 0.000036 0.003267 9 C -0.003453 -0.003090 4.942802 0.392162 0.386625 0.387540 10 H 0.002949 -0.000387 0.392162 0.493673 -0.021884 -0.023184 11 H -0.000054 0.000036 0.386625 -0.021884 0.498311 -0.023884 12 H -0.000343 0.003267 0.387540 -0.023184 -0.023884 0.514752 13 C -0.002434 0.003940 -0.046604 -0.003368 -0.002798 0.003936 14 H 0.000006 -0.000182 -0.003002 -0.000307 0.003209 0.000013 15 H 0.003094 -0.000009 -0.003243 0.003398 -0.000539 0.000049 16 H -0.000520 0.000043 0.003875 0.000018 0.000042 -0.000202 17 O -0.000081 0.000026 -0.000095 0.000203 0.010587 -0.000481 18 H 0.000003 -0.000013 0.001970 -0.000018 0.000201 -0.000044 13 14 15 16 17 18 1 N 0.234237 -0.028626 -0.029293 -0.030279 -0.062563 0.000483 2 C -0.039806 -0.005804 0.003543 -0.002213 0.274754 -0.025484 3 H -0.004799 -0.000241 -0.000042 0.003714 -0.037693 0.005453 4 H 0.004340 0.000337 -0.000158 -0.000023 -0.025106 -0.011227 5 C -0.043571 0.003707 -0.003286 -0.002719 0.002112 -0.000082 6 H -0.003426 0.000017 -0.000320 0.003260 0.000045 0.000004 7 H -0.002434 0.000006 0.003094 -0.000520 -0.000081 0.000003 8 H 0.003940 -0.000182 -0.000009 0.000043 0.000026 -0.000013 9 C -0.046604 -0.003002 -0.003243 0.003875 -0.000095 0.001970 10 H -0.003368 -0.000307 0.003398 0.000018 0.000203 -0.000018 11 H -0.002798 0.003209 -0.000539 0.000042 0.010587 0.000201 12 H 0.003936 0.000013 0.000049 -0.000202 -0.000481 -0.000044 13 C 4.938296 0.389118 0.391116 0.389073 -0.004492 0.000025 14 H 0.389118 0.473987 -0.022297 -0.021557 0.011033 -0.000289 15 H 0.391116 -0.022297 0.505073 -0.024010 0.000073 -0.000005 16 H 0.389073 -0.021557 -0.024010 0.506180 -0.000239 0.000003 17 O -0.004492 0.011033 0.000073 -0.000239 8.022597 0.297587 18 H 0.000025 -0.000289 -0.000005 0.000003 0.297587 0.377023 Mulliken charges: 1 1 N -0.403009 2 C 0.180154 3 H 0.174719 4 H 0.160324 5 C -0.199560 6 H 0.180727 7 H 0.184006 8 H 0.177348 9 C -0.208548 10 H 0.184396 11 H 0.182067 12 H 0.170731 13 C -0.202784 14 H 0.200877 15 H 0.176857 16 H 0.175554 17 O -0.488268 18 H 0.354409 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403009 2 C 0.515196 5 C 0.342521 9 C 0.328646 13 C 0.350504 17 O -0.133859 APT charges: 1 1 N -0.445040 2 C 0.702331 3 H 0.009835 4 H -0.001566 5 C 0.181510 6 H 0.050263 7 H 0.053744 8 H 0.046043 9 C 0.166003 10 H 0.055076 11 H 0.061133 12 H 0.040967 13 C 0.172429 14 H 0.076082 15 H 0.048826 16 H 0.047177 17 O -0.576523 18 H 0.311712 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445040 2 C 0.710600 5 C 0.331559 9 C 0.323179 13 C 0.344513 17 O -0.264812 Electronic spatial extent (au): = 896.0738 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6580 Y= -6.1174 Z= 0.0560 Tot= 6.3384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9981 YY= -19.7541 ZZ= -31.7783 XY= 5.7617 XZ= 2.0371 YZ= -0.2983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8213 YY= 7.4228 ZZ= -4.6015 XY= 5.7617 XZ= 2.0371 YZ= -0.2983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.7598 YYY= 88.1408 ZZZ= -26.6415 XYY= 15.8823 XXY= 28.8724 XXZ= -9.4916 XZZ= 23.7151 YZZ= 32.2796 YYZ= -5.0467 XYZ= 2.2556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.8724 YYYY= -461.0791 ZZZZ= -243.4603 XXXY= -60.0743 XXXZ= 16.7402 YYYX= -62.3882 YYYZ= -5.8998 ZZZX= 20.9907 ZZZY= -12.0130 XXYY= -124.9046 XXZZ= -88.4658 YYZZ= -119.8288 XXYZ= -5.0181 YYXZ= 5.4747 ZZXY= -15.2128 N-N= 2.849052475106D+02 E-N=-1.231896549710D+03 KE= 2.866401878976D+02 Exact polarizability: 50.218 0.834 53.854 0.043 1.125 49.999 Approx polarizability: 68.527 0.417 72.486 -0.460 1.001 67.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0202 -3.3087 -0.0010 -0.0010 -0.0007 1.0663 Low frequencies --- 131.2509 214.3524 255.7399 Diagonal vibrational polarizability: 5.2761682 13.4902908 34.6020316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 131.2507 214.3521 255.7398 Red. masses -- 2.1633 1.1212 2.6745 Frc consts -- 0.0220 0.0304 0.1031 IR Inten -- 5.1381 3.3868 28.7903 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 -0.02 -0.01 0.00 0.01 0.05 -0.02 0.05 2 6 0.12 0.04 -0.06 -0.02 -0.01 0.01 0.00 -0.01 0.01 3 1 0.39 -0.10 -0.03 -0.07 0.02 0.01 0.01 0.02 0.04 4 1 0.13 0.28 -0.25 -0.03 -0.06 0.05 0.00 0.07 0.08 5 6 -0.05 -0.02 0.02 0.02 0.01 -0.01 -0.03 -0.05 -0.09 6 1 -0.20 -0.01 -0.04 -0.27 -0.13 -0.21 0.12 -0.06 -0.03 7 1 0.05 0.03 -0.04 0.34 0.13 -0.21 -0.26 0.00 -0.03 8 1 -0.04 -0.08 0.17 0.02 0.03 0.36 -0.03 -0.12 -0.32 9 6 0.04 -0.07 -0.08 -0.03 0.03 0.02 0.07 0.06 0.11 10 1 -0.15 0.00 -0.04 -0.25 0.20 0.01 -0.14 0.28 0.07 11 1 0.22 0.00 -0.03 0.17 0.10 0.21 0.30 0.13 0.34 12 1 0.05 -0.26 -0.20 -0.02 -0.19 -0.13 0.08 -0.19 0.00 13 6 0.04 0.10 0.03 -0.01 -0.04 0.00 0.04 0.04 0.14 14 1 0.09 0.14 -0.17 -0.04 -0.02 -0.30 0.09 0.04 0.30 15 1 -0.01 -0.08 0.13 0.01 -0.33 0.12 -0.04 0.18 0.10 16 1 0.03 0.29 0.17 -0.01 0.19 0.17 0.08 -0.06 0.08 17 8 -0.16 -0.07 0.10 0.04 0.02 -0.04 -0.12 -0.02 -0.23 18 1 -0.33 0.10 0.07 0.12 -0.02 0.09 0.00 0.02 0.34 4 5 6 A A A Frequencies -- 268.1036 287.9112 342.0221 Red. masses -- 1.0677 1.1440 1.5378 Frc consts -- 0.0452 0.0559 0.1060 IR Inten -- 1.6083 0.0393 51.0988 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 -0.01 2 6 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.03 -0.08 -0.01 3 1 0.07 0.02 0.02 0.04 0.00 0.02 -0.07 -0.12 -0.06 4 1 0.03 0.05 -0.04 0.02 0.01 -0.01 -0.03 -0.09 0.07 5 6 -0.01 -0.02 -0.02 -0.03 -0.02 -0.05 0.07 0.04 0.08 6 1 -0.35 -0.16 -0.24 -0.05 -0.05 -0.08 0.02 0.06 0.07 7 1 0.32 0.14 -0.24 -0.05 0.04 -0.07 0.19 -0.02 0.06 8 1 -0.01 -0.03 0.39 -0.03 -0.05 -0.05 0.07 0.11 0.19 9 6 0.00 -0.01 0.02 0.02 0.03 0.04 -0.06 -0.01 -0.07 10 1 0.15 -0.10 0.01 0.39 -0.19 0.02 0.01 -0.16 -0.02 11 1 -0.13 -0.06 -0.08 -0.31 -0.09 -0.17 -0.19 -0.06 -0.15 12 1 0.00 0.13 0.11 0.01 0.38 0.29 -0.07 0.14 -0.06 13 6 0.00 0.01 0.04 0.01 0.02 0.04 0.00 0.10 0.01 14 1 0.02 -0.01 0.37 0.02 0.06 -0.31 0.09 0.13 0.05 15 1 -0.04 0.32 -0.08 -0.01 -0.31 0.19 -0.04 0.15 0.01 16 1 0.02 -0.24 -0.14 0.01 0.31 0.26 -0.03 0.10 0.00 17 8 -0.01 0.00 -0.03 -0.01 -0.02 -0.04 -0.01 -0.06 -0.06 18 1 -0.07 0.01 -0.17 -0.03 -0.01 -0.06 0.22 -0.05 0.76 7 8 9 A A A Frequencies -- 355.3601 392.6693 433.7926 Red. masses -- 2.1944 1.6714 2.5013 Frc consts -- 0.1633 0.1518 0.2773 IR Inten -- 4.2945 27.5115 3.6489 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.01 0.05 -0.01 -0.11 0.04 -0.07 2 6 0.13 0.00 -0.09 0.00 0.07 0.01 -0.02 -0.06 -0.13 3 1 0.36 -0.05 0.00 0.02 0.01 -0.02 0.06 -0.08 -0.11 4 1 0.14 0.12 -0.31 0.00 0.08 0.00 -0.02 -0.08 -0.24 5 6 -0.09 -0.03 0.14 -0.10 0.01 -0.06 0.04 0.12 0.05 6 1 -0.17 0.11 0.19 -0.16 -0.02 -0.10 0.11 0.16 0.10 7 1 -0.10 -0.12 0.19 -0.14 0.11 -0.10 0.16 -0.04 0.10 8 1 -0.09 -0.13 0.18 -0.09 -0.11 -0.05 0.04 0.29 0.09 9 6 -0.04 0.15 0.08 0.06 -0.05 -0.06 0.17 0.01 0.02 10 1 0.02 0.25 0.01 0.14 -0.16 -0.03 0.31 0.09 -0.08 11 1 -0.13 0.10 0.23 0.07 -0.04 -0.18 0.34 0.08 -0.03 12 1 -0.04 0.25 0.11 0.06 -0.04 0.03 0.17 -0.17 0.28 13 6 -0.01 -0.08 -0.11 0.01 -0.13 0.02 -0.15 -0.04 0.11 14 1 -0.10 -0.11 -0.09 -0.16 -0.20 0.06 -0.20 -0.06 0.18 15 1 0.13 -0.05 -0.17 0.05 -0.16 0.02 -0.28 -0.08 0.17 16 1 -0.05 -0.16 -0.19 0.14 -0.23 0.01 0.06 -0.06 0.18 17 8 0.02 -0.04 -0.05 0.01 0.08 0.05 0.03 -0.06 -0.01 18 1 0.03 0.04 0.25 0.18 0.10 0.73 0.01 -0.07 -0.08 10 11 12 A A A Frequencies -- 448.8417 551.8475 736.4648 Red. masses -- 2.1587 3.0597 4.1976 Frc consts -- 0.2562 0.5490 1.3414 IR Inten -- 6.1857 2.2594 21.8771 Atom AN X Y Z X Y Z X Y Z 1 7 -0.09 -0.04 0.10 0.02 0.15 0.13 0.00 -0.02 -0.03 2 6 0.09 0.05 0.00 0.07 -0.09 0.10 0.16 0.05 0.32 3 1 0.33 0.04 0.13 0.05 -0.07 0.11 0.10 0.06 0.30 4 1 0.09 0.15 -0.26 0.07 -0.10 0.14 0.17 0.09 0.32 5 6 0.09 0.03 -0.09 -0.10 0.24 0.00 0.04 -0.11 0.00 6 1 0.27 -0.18 -0.14 -0.09 0.17 -0.04 0.05 -0.06 0.04 7 1 0.11 0.11 -0.14 -0.15 0.33 -0.02 0.11 -0.23 0.04 8 1 0.08 0.23 -0.19 -0.09 0.15 -0.04 0.05 -0.07 0.05 9 6 -0.02 -0.12 0.12 -0.01 -0.05 -0.02 0.09 0.13 -0.20 10 1 0.02 -0.16 0.13 -0.15 -0.27 0.14 0.09 0.11 -0.20 11 1 0.04 -0.10 0.04 0.07 -0.01 -0.26 0.09 0.13 -0.21 12 1 -0.03 -0.18 0.18 -0.01 -0.16 -0.15 0.09 0.11 -0.19 13 6 -0.11 0.04 -0.10 0.04 -0.05 -0.03 -0.27 -0.01 -0.01 14 1 -0.04 0.07 -0.17 -0.20 -0.13 -0.08 -0.26 -0.01 -0.02 15 1 0.03 0.08 -0.17 0.30 -0.11 -0.09 -0.25 -0.03 -0.01 16 1 -0.31 0.06 -0.16 0.03 -0.16 -0.12 -0.24 -0.02 0.00 17 8 0.01 0.03 -0.01 0.00 -0.14 -0.10 -0.01 -0.04 -0.06 18 1 0.05 0.08 0.29 -0.09 -0.12 -0.32 -0.09 0.06 -0.01 13 14 15 A A A Frequencies -- 838.5650 931.5718 982.4839 Red. masses -- 3.2740 2.4720 2.3520 Frc consts -- 1.3564 1.2640 1.3376 IR Inten -- 96.0380 22.4554 11.8434 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.13 0.21 0.18 0.05 -0.09 -0.10 0.18 -0.07 2 6 -0.08 -0.08 -0.19 0.08 0.03 -0.06 0.03 0.03 0.04 3 1 0.03 -0.02 -0.08 -0.34 0.01 -0.31 -0.06 -0.01 -0.03 4 1 -0.08 -0.05 -0.11 0.07 -0.09 0.43 0.02 -0.05 0.04 5 6 0.09 -0.17 0.04 0.04 0.03 -0.02 0.05 -0.18 -0.04 6 1 0.06 -0.34 -0.08 -0.18 0.23 0.01 0.03 0.06 0.09 7 1 -0.13 0.22 -0.08 -0.10 0.02 0.04 0.16 -0.38 0.03 8 1 0.09 -0.31 -0.10 0.05 -0.31 0.04 0.05 0.00 0.10 9 6 0.06 0.10 -0.07 -0.03 -0.10 0.14 -0.08 0.00 0.09 10 1 -0.13 -0.18 0.15 -0.10 -0.05 0.14 0.03 -0.17 0.14 11 1 0.05 0.10 -0.27 -0.14 -0.15 0.20 0.19 0.13 -0.32 12 1 0.07 0.05 -0.27 -0.02 0.08 -0.07 -0.08 -0.29 0.23 13 6 -0.13 0.02 0.03 -0.19 0.01 -0.02 0.08 0.07 -0.01 14 1 -0.29 -0.02 -0.07 -0.21 0.00 0.03 -0.37 -0.09 0.02 15 1 0.24 -0.04 -0.06 -0.18 -0.05 0.00 0.14 -0.11 0.05 16 1 -0.21 -0.06 -0.07 0.03 -0.03 0.04 0.36 -0.11 -0.02 17 8 0.00 0.03 0.03 0.00 -0.02 0.01 0.01 -0.04 -0.02 18 1 0.07 -0.09 -0.08 -0.16 0.16 0.05 -0.07 0.05 0.01 16 17 18 A A A Frequencies -- 1032.8805 1075.3613 1122.4654 Red. masses -- 1.2968 1.1953 1.4509 Frc consts -- 0.8151 0.8144 1.0771 IR Inten -- 20.1652 0.3237 38.0395 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.02 -0.04 0.00 0.00 0.00 -0.04 0.03 0.00 2 6 -0.08 -0.04 0.06 0.01 0.00 -0.01 -0.02 0.08 0.02 3 1 0.37 -0.14 0.23 -0.03 0.02 -0.02 -0.07 0.11 0.01 4 1 -0.07 0.24 -0.36 0.01 -0.02 0.03 -0.03 -0.08 -0.08 5 6 0.03 0.01 -0.03 0.06 0.03 -0.03 0.05 -0.01 0.09 6 1 -0.13 0.21 0.02 -0.23 0.28 0.01 -0.01 -0.34 -0.13 7 1 -0.06 -0.07 0.06 -0.15 -0.03 0.08 -0.20 0.46 -0.07 8 1 0.04 -0.20 0.05 0.07 -0.36 0.08 0.05 -0.21 -0.20 9 6 0.02 0.00 0.06 -0.06 0.05 0.00 -0.01 0.01 0.00 10 1 -0.14 -0.17 0.20 0.13 -0.10 0.01 0.01 0.01 -0.01 11 1 -0.06 -0.02 -0.10 0.23 0.17 -0.28 0.03 0.03 -0.05 12 1 0.03 0.03 -0.20 -0.06 -0.28 0.25 -0.01 -0.03 0.04 13 6 -0.03 0.00 -0.05 0.00 -0.07 0.03 0.02 -0.03 -0.08 14 1 0.04 0.01 0.11 0.38 0.07 -0.08 0.18 0.00 0.17 15 1 -0.30 -0.02 0.05 0.01 0.16 -0.07 -0.47 0.02 0.06 16 1 0.20 0.04 0.08 -0.39 0.11 0.00 0.26 0.12 0.12 17 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.04 -0.08 -0.01 18 1 0.27 -0.28 -0.09 -0.02 0.03 0.01 -0.17 0.15 0.07 19 20 21 A A A Frequencies -- 1132.7530 1183.9151 1219.0322 Red. masses -- 1.2669 3.3365 1.2601 Frc consts -- 0.9578 2.7554 1.1033 IR Inten -- 7.0388 90.1841 8.2138 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.04 0.03 0.01 -0.02 0.01 0.06 0.01 -0.03 2 6 0.04 -0.01 -0.04 -0.18 0.27 -0.01 0.01 0.04 -0.01 3 1 -0.13 0.19 0.03 -0.06 0.18 -0.02 0.00 -0.25 -0.25 4 1 0.02 -0.24 0.02 -0.17 0.45 -0.18 0.03 0.38 0.29 5 6 -0.05 0.00 -0.03 -0.01 -0.01 -0.06 -0.07 -0.03 0.05 6 1 0.08 0.07 0.07 -0.01 0.17 0.05 0.21 -0.28 0.01 7 1 0.15 -0.23 0.01 0.05 -0.21 0.03 0.14 0.07 -0.09 8 1 -0.06 0.24 0.08 -0.01 0.02 0.10 -0.09 0.32 -0.09 9 6 0.06 0.07 0.05 0.06 0.00 0.02 -0.04 0.04 0.04 10 1 -0.22 -0.30 0.35 -0.14 -0.01 0.10 0.05 -0.10 0.08 11 1 -0.05 0.04 -0.28 -0.13 -0.07 -0.01 0.10 0.10 -0.21 12 1 0.07 0.01 -0.34 0.07 0.16 -0.27 -0.03 -0.15 0.05 13 6 0.01 -0.04 -0.03 0.00 0.00 0.08 -0.02 -0.05 -0.01 14 1 0.22 0.02 0.07 -0.08 0.00 -0.17 0.19 0.03 0.00 15 1 -0.22 0.04 0.01 0.31 0.07 -0.05 -0.10 0.07 -0.03 16 1 0.02 0.08 0.07 -0.32 -0.05 -0.09 -0.09 0.06 0.04 17 8 0.00 0.01 0.01 0.12 -0.23 -0.01 -0.01 -0.01 0.00 18 1 -0.22 0.26 0.09 -0.07 -0.03 0.10 0.26 -0.32 -0.08 22 23 24 A A A Frequencies -- 1275.8768 1289.1825 1329.3728 Red. masses -- 2.0418 1.8700 1.7340 Frc consts -- 1.9583 1.8312 1.8055 IR Inten -- 5.9643 1.5429 19.3600 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.19 -0.06 0.06 0.09 0.16 0.16 0.04 -0.07 2 6 0.03 -0.03 0.04 -0.03 0.01 -0.04 -0.08 -0.05 0.05 3 1 0.01 -0.19 -0.10 0.05 0.10 0.08 0.12 0.11 0.28 4 1 0.02 -0.13 -0.08 -0.02 0.08 0.11 -0.09 -0.24 -0.48 5 6 0.02 -0.07 0.01 -0.04 -0.04 -0.09 -0.07 -0.02 0.03 6 1 0.00 -0.05 0.01 0.10 0.24 0.14 0.19 -0.15 0.05 7 1 0.01 0.01 -0.03 0.13 -0.33 0.01 0.20 0.05 -0.11 8 1 0.01 0.05 -0.04 -0.04 0.18 0.23 -0.07 0.19 -0.10 9 6 0.07 -0.09 0.03 -0.04 -0.05 -0.08 -0.07 -0.01 0.01 10 1 -0.20 0.17 -0.01 0.12 0.19 -0.26 0.16 0.00 -0.07 11 1 -0.21 -0.20 0.23 0.09 -0.02 0.27 0.16 0.08 -0.03 12 1 0.07 0.33 -0.21 -0.05 0.08 0.28 -0.06 -0.08 0.12 13 6 0.03 -0.11 0.05 -0.01 -0.05 -0.09 -0.05 -0.02 0.04 14 1 0.38 0.03 -0.13 0.21 0.00 0.21 0.08 0.04 -0.10 15 1 -0.02 0.29 -0.11 -0.36 0.03 0.00 0.14 0.06 -0.06 16 1 -0.43 0.16 0.05 0.17 0.18 0.16 -0.10 -0.03 0.00 17 8 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.03 0.01 -0.01 18 1 0.01 -0.01 -0.04 -0.01 -0.01 0.00 -0.30 0.37 0.06 25 26 27 A A A Frequencies -- 1397.0845 1432.8119 1444.9832 Red. masses -- 1.1761 1.1988 1.1429 Frc consts -- 1.3525 1.4500 1.4061 IR Inten -- 17.2616 2.9928 6.7083 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.01 -0.02 -0.03 0.02 -0.06 0.03 0.01 -0.02 2 6 0.05 0.05 -0.03 -0.02 -0.08 -0.05 0.00 0.00 0.00 3 1 -0.14 0.58 0.26 0.21 0.40 0.45 0.00 0.05 0.04 4 1 0.03 -0.37 -0.13 0.01 0.39 0.47 0.00 -0.02 -0.02 5 6 -0.01 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.01 0.00 6 1 0.02 0.03 0.04 -0.15 0.12 0.04 0.04 -0.05 -0.01 7 1 0.07 0.06 -0.06 -0.10 0.20 -0.06 0.05 -0.03 0.00 8 1 -0.01 0.01 -0.05 0.01 0.19 -0.08 0.00 -0.04 -0.02 9 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 0.04 -0.06 10 1 0.05 0.04 -0.04 -0.08 -0.06 0.06 -0.14 -0.36 0.23 11 1 0.03 0.01 -0.04 -0.04 -0.03 0.07 -0.18 -0.06 0.41 12 1 -0.01 0.02 -0.04 0.00 -0.01 0.07 0.01 -0.24 0.34 13 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.06 0.00 0.01 14 1 0.01 0.01 -0.06 0.09 0.03 -0.04 -0.35 -0.14 -0.08 15 1 0.01 0.06 -0.02 0.11 0.04 -0.05 -0.33 0.13 0.08 16 1 0.00 -0.01 0.01 0.06 -0.01 0.04 -0.31 0.08 -0.08 17 8 -0.06 -0.03 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 18 1 0.37 -0.48 -0.01 -0.08 0.10 0.04 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1452.2467 1486.3650 1495.8351 Red. masses -- 1.1445 1.0445 1.0612 Frc consts -- 1.4221 1.3596 1.3990 IR Inten -- 9.2039 0.1080 5.4353 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.02 -0.08 -0.06 0.02 0.01 0.01 -0.10 0.00 -0.04 4 1 0.00 -0.03 -0.06 0.00 -0.01 0.01 0.01 0.04 -0.09 5 6 0.02 -0.07 -0.01 0.02 0.01 -0.01 -0.01 -0.03 -0.04 6 1 -0.18 0.35 0.15 -0.04 -0.19 -0.15 0.43 0.11 0.23 7 1 -0.21 0.34 -0.13 -0.28 -0.11 0.18 -0.23 0.34 -0.14 8 1 0.00 0.42 0.05 0.01 0.13 0.19 0.00 -0.06 0.50 9 6 -0.02 -0.02 0.03 -0.03 0.02 0.01 0.01 0.03 -0.01 10 1 0.12 0.15 -0.11 0.38 -0.13 -0.06 0.05 -0.03 0.01 11 1 0.12 0.05 -0.19 -0.01 0.01 0.17 -0.24 -0.08 0.09 12 1 -0.01 0.09 -0.17 0.00 -0.15 -0.33 0.01 -0.26 0.00 13 6 0.06 0.01 0.00 0.00 -0.04 0.01 -0.02 0.01 0.01 14 1 -0.32 -0.12 -0.03 -0.20 -0.08 -0.14 0.19 0.10 -0.15 15 1 -0.31 0.05 0.10 0.09 0.40 -0.22 0.01 -0.05 0.02 16 1 -0.26 0.05 -0.10 0.18 0.22 0.27 0.14 -0.20 -0.08 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1501.4188 1503.7272 1513.6911 Red. masses -- 1.1033 1.0830 1.0899 Frc consts -- 1.4654 1.4428 1.4713 IR Inten -- 3.4702 1.1855 25.4938 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 2 6 0.00 0.03 0.02 0.01 0.03 0.02 0.02 -0.05 0.01 3 1 -0.04 -0.11 -0.11 -0.06 -0.08 -0.11 -0.30 0.21 0.03 4 1 -0.01 -0.12 -0.12 0.00 -0.10 -0.11 0.04 0.34 -0.16 5 6 0.02 -0.05 0.01 0.03 -0.03 0.00 0.00 0.01 0.00 6 1 -0.25 0.24 0.07 -0.26 0.01 -0.09 -0.01 -0.14 -0.09 7 1 0.04 0.12 -0.09 -0.24 -0.01 0.09 -0.03 -0.12 0.09 8 1 0.01 0.23 -0.21 0.01 0.34 0.00 0.00 -0.02 0.01 9 6 0.02 0.04 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 10 1 0.08 -0.12 0.03 -0.08 -0.33 0.18 0.36 -0.14 -0.05 11 1 -0.27 -0.09 0.19 0.31 0.12 0.28 0.08 0.03 0.21 12 1 0.02 -0.33 0.01 -0.01 0.27 0.14 -0.01 -0.02 -0.33 13 6 -0.04 0.00 -0.03 -0.04 0.01 0.02 0.02 0.02 -0.01 14 1 0.12 0.01 0.43 0.25 0.13 -0.23 0.12 0.02 0.22 15 1 0.36 -0.19 -0.07 0.00 -0.04 0.02 -0.09 -0.35 0.19 16 1 0.00 0.22 0.15 0.21 -0.27 -0.09 -0.28 -0.09 -0.20 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 -0.01 0.03 -0.05 -0.03 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 1521.5678 1530.1695 1540.5642 Red. masses -- 1.0548 1.0768 1.0724 Frc consts -- 1.4388 1.4855 1.4995 IR Inten -- 32.9842 16.7350 51.3849 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 -0.04 2 6 0.00 -0.01 0.00 -0.03 0.05 -0.03 -0.02 0.04 -0.01 3 1 -0.05 -0.06 -0.07 0.44 -0.14 0.09 0.31 -0.09 0.07 4 1 0.01 0.09 0.02 -0.05 -0.36 0.31 -0.03 -0.25 0.23 5 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 6 1 0.05 0.32 0.23 -0.11 -0.03 -0.06 0.28 -0.03 0.09 7 1 0.43 0.16 -0.26 0.04 -0.11 0.05 -0.08 0.14 -0.05 8 1 0.00 -0.28 -0.29 0.00 0.04 -0.10 0.00 -0.13 0.25 9 6 -0.02 0.01 -0.01 -0.01 0.02 0.02 -0.02 -0.01 0.00 10 1 0.25 -0.22 0.02 0.26 0.03 -0.10 0.05 -0.23 0.10 11 1 0.16 0.06 0.24 -0.19 -0.07 0.06 0.34 0.12 0.16 12 1 0.00 0.08 -0.24 0.01 -0.26 -0.22 -0.02 0.30 -0.08 13 6 0.00 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.02 14 1 -0.02 0.01 -0.21 0.15 0.08 -0.16 -0.06 -0.06 0.34 15 1 -0.05 0.18 -0.06 -0.20 -0.15 0.15 0.16 -0.16 0.01 16 1 0.17 -0.05 0.04 -0.04 -0.28 -0.23 -0.21 0.19 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 37 38 39 A A A Frequencies -- 3074.2869 3085.3674 3088.6016 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7857 5.7960 IR Inten -- 9.0117 1.7806 2.2454 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.24 -0.33 0.43 -0.03 -0.04 0.06 -0.03 -0.04 0.05 4 1 0.77 -0.04 -0.01 0.12 -0.01 0.00 0.06 0.00 0.00 5 6 0.00 -0.01 0.00 -0.02 0.04 0.00 0.00 0.01 0.00 6 1 0.04 0.06 -0.10 -0.17 -0.24 0.42 -0.06 -0.09 0.14 7 1 0.04 0.04 0.08 -0.16 -0.22 -0.40 -0.05 -0.07 -0.13 8 1 -0.13 -0.01 0.00 0.53 0.02 0.00 0.16 0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.03 10 1 0.01 0.02 0.03 0.08 0.11 0.20 -0.14 -0.20 -0.36 11 1 0.01 -0.03 0.00 0.08 -0.20 -0.01 -0.15 0.37 0.02 12 1 -0.06 0.00 0.00 -0.29 0.00 -0.01 0.51 0.01 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 14 1 0.01 -0.02 0.00 0.02 -0.06 -0.01 0.09 -0.26 -0.03 15 1 0.01 0.01 0.03 0.02 0.03 0.07 0.09 0.13 0.29 16 1 0.01 0.02 -0.03 0.03 0.05 -0.07 0.11 0.19 -0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.7190 3146.6812 3182.0490 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8285 6.5058 6.6126 IR Inten -- 1.2568 4.2655 0.0199 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.08 -0.03 0.05 0.00 0.00 0.00 3 1 0.03 0.04 -0.06 0.31 0.44 -0.58 0.00 0.00 0.00 4 1 -0.12 0.01 0.00 0.59 -0.03 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.05 -0.02 0.01 6 1 0.06 0.09 -0.15 -0.01 -0.02 0.04 0.11 0.16 -0.28 7 1 0.06 0.08 0.14 0.00 0.00 0.00 0.05 0.08 0.15 8 1 -0.19 -0.01 0.00 -0.05 0.00 0.00 0.49 0.02 0.00 9 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.06 0.01 0.04 10 1 0.08 0.11 0.20 -0.01 -0.01 -0.03 -0.15 -0.24 -0.43 11 1 0.08 -0.21 -0.01 0.00 0.01 0.00 -0.04 0.12 0.01 12 1 -0.30 0.00 -0.01 -0.02 0.00 0.00 -0.52 0.00 -0.02 13 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 14 1 0.13 -0.39 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.01 15 1 0.14 0.19 0.43 0.01 0.02 0.03 0.05 0.06 0.14 16 1 0.16 0.29 -0.40 0.00 -0.01 0.01 -0.05 -0.10 0.13 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4539 3186.3004 3189.6861 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6235 6.6317 6.6431 IR Inten -- 1.1226 0.5094 0.8776 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.03 0.04 0.01 0.02 -0.02 0.01 0.02 -0.03 4 1 -0.04 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.05 0.02 -0.06 -0.05 -0.02 -0.05 0.01 0.00 0.05 6 1 -0.21 -0.31 0.52 -0.05 -0.07 0.10 0.11 0.15 -0.25 7 1 0.09 0.11 0.19 0.21 0.29 0.53 -0.15 -0.20 -0.37 8 1 -0.42 -0.02 -0.01 0.45 0.02 -0.01 -0.10 0.00 0.01 9 6 0.05 0.01 0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 10 1 -0.11 -0.18 -0.32 0.04 0.07 0.12 -0.05 -0.08 -0.14 11 1 -0.03 0.09 0.01 0.01 -0.03 0.00 -0.03 0.09 0.01 12 1 -0.40 0.00 -0.01 0.16 0.00 0.00 -0.20 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 -0.02 0.07 14 1 -0.01 0.02 0.01 -0.01 0.04 0.01 -0.03 0.08 0.02 15 1 -0.03 -0.04 -0.09 -0.11 -0.15 -0.33 -0.15 -0.21 -0.46 16 1 0.03 0.05 -0.07 0.13 0.23 -0.31 0.18 0.32 -0.43 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3198.8586 3206.2726 3824.6254 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6812 6.7128 9.2027 IR Inten -- 0.1488 0.3655 105.1063 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.08 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 10 1 0.15 0.20 0.38 0.04 0.05 0.10 0.00 0.00 0.00 11 1 -0.30 0.76 0.04 -0.07 0.18 0.01 0.00 0.00 0.00 12 1 -0.24 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.01 -0.09 -0.02 0.00 0.00 0.00 14 1 0.06 -0.19 -0.02 -0.27 0.79 0.08 0.00 0.00 0.00 15 1 -0.02 -0.03 -0.06 0.12 0.15 0.37 0.00 0.00 0.00 16 1 -0.03 -0.05 0.07 0.08 0.14 -0.21 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 -0.68 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39518 673.33514 674.99291 X 0.00601 0.19064 0.98164 Y 0.82341 -0.55797 0.10331 Z 0.56742 0.80767 -0.16033 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55288 2.68030 2.67372 Zero-point vibrational energy 443301.3 (Joules/Mol) 105.95154 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.84 308.40 367.95 385.74 414.24 (Kelvin) 492.09 511.28 564.96 624.13 645.78 793.98 1059.61 1206.51 1340.32 1413.57 1486.08 1547.20 1614.98 1629.78 1703.39 1753.91 1835.70 1854.84 1912.67 2010.09 2061.49 2079.01 2089.46 2138.55 2152.17 2160.20 2163.53 2177.86 2189.19 2201.57 2216.53 4423.21 4439.15 4443.80 4452.60 4527.37 4578.25 4581.71 4584.37 4589.24 4602.44 4613.11 5502.78 Zero-point correction= 0.168845 (Hartree/Particle) Thermal correction to Energy= 0.176531 Thermal correction to Enthalpy= 0.177475 Thermal correction to Gibbs Free Energy= 0.138236 Sum of electronic and zero-point Energies= -289.225863 Sum of electronic and thermal Energies= -289.218176 Sum of electronic and thermal Enthalpies= -289.217232 Sum of electronic and thermal Free Energies= -289.256472 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.775 28.600 82.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.997 22.638 16.488 Vibration 1 0.612 1.922 2.928 Vibration 2 0.644 1.819 2.006 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.608 Vibration 5 0.685 1.696 1.486 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.142 Vibration 8 0.760 1.486 0.990 Vibration 9 0.795 1.397 0.846 Vibration 10 0.808 1.363 0.799 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.260624D-63 -63.583985 -146.407536 Total V=0 0.119934D+15 14.078943 32.417964 Vib (Bot) 0.510335D-76 -76.292144 -175.669155 Vib (Bot) 1 0.155276D+01 0.191105 0.440036 Vib (Bot) 2 0.924958D+00 -0.033878 -0.078007 Vib (Bot) 3 0.761070D+00 -0.118575 -0.273030 Vib (Bot) 4 0.721541D+00 -0.141739 -0.326366 Vib (Bot) 5 0.664964D+00 -0.177202 -0.408023 Vib (Bot) 6 0.542209D+00 -0.265834 -0.612105 Vib (Bot) 7 0.517375D+00 -0.286195 -0.658987 Vib (Bot) 8 0.456332D+00 -0.340719 -0.784535 Vib (Bot) 9 0.400473D+00 -0.397427 -0.915110 Vib (Bot) 10 0.382425D+00 -0.417453 -0.961222 Vib (Bot) 11 0.283872D+00 -0.546877 -1.259232 Vib (V=0) 0.234846D+02 1.370783 3.156345 Vib (V=0) 1 0.213128D+01 0.328640 0.756722 Vib (V=0) 2 0.155145D+01 0.190738 0.439190 Vib (V=0) 3 0.141062D+01 0.149410 0.344029 Vib (V=0) 4 0.137785D+01 0.139202 0.320525 Vib (V=0) 5 0.133197D+01 0.124495 0.286660 Vib (V=0) 6 0.123756D+01 0.092565 0.213139 Vib (V=0) 7 0.121950D+01 0.086181 0.198439 Vib (V=0) 8 0.117693D+01 0.070752 0.162912 Vib (V=0) 9 0.114061D+01 0.057136 0.131561 Vib (V=0) 10 0.112948D+01 0.052880 0.121760 Vib (V=0) 11 0.107496D+01 0.031394 0.072287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151941D+06 5.181676 11.931250 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000120 0.000000098 0.000000032 2 6 0.000000070 -0.000000386 0.000000012 3 1 0.000000290 -0.000000451 0.000000012 4 1 0.000000070 -0.000000088 -0.000000065 5 6 0.000000071 0.000000098 -0.000000472 6 1 0.000000299 -0.000000145 -0.000000518 7 1 0.000000085 0.000000292 -0.000000532 8 1 0.000000144 0.000000220 -0.000000586 9 6 -0.000000255 0.000000267 0.000000115 10 1 -0.000000297 0.000000557 -0.000000015 11 1 -0.000000314 0.000000309 0.000000391 12 1 -0.000000235 0.000000472 -0.000000037 13 6 0.000000012 -0.000000195 0.000000019 14 1 -0.000000071 -0.000000200 0.000000491 15 1 -0.000000092 0.000000073 0.000000099 16 1 0.000000160 -0.000000364 0.000000053 17 8 0.000000019 -0.000000380 0.000000486 18 1 -0.000000075 -0.000000178 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000586 RMS 0.000000281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000028 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.00323 0.00370 0.00412 0.00540 Eigenvalues --- 0.04629 0.04757 0.04792 0.04876 0.04928 Eigenvalues --- 0.04933 0.05091 0.05156 0.05247 0.05541 Eigenvalues --- 0.07388 0.09340 0.12525 0.12620 0.13043 Eigenvalues --- 0.13400 0.14025 0.15143 0.16703 0.17047 Eigenvalues --- 0.17163 0.17634 0.18089 0.19283 0.19461 Eigenvalues --- 0.22418 0.28779 0.29089 0.30065 0.32443 Eigenvalues --- 0.33917 0.34363 0.34893 0.35012 0.35044 Eigenvalues --- 0.35122 0.35276 0.35370 0.35599 0.35778 Eigenvalues --- 0.35974 0.46447 0.52570 Angle between quadratic step and forces= 73.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93426 0.00000 0.00000 0.00000 0.00000 2.93426 R2 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R3 2.84285 0.00000 0.00000 0.00000 0.00000 2.84285 R4 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R7 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R8 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R9 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R10 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R11 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R12 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R13 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.89224 0.00000 0.00000 0.00000 0.00000 1.89224 A2 1.91612 0.00000 0.00000 0.00000 0.00000 1.91612 A3 1.89790 0.00000 0.00000 0.00000 0.00000 1.89790 A4 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A5 1.92224 0.00000 0.00000 0.00000 0.00000 1.92224 A6 1.91289 0.00000 0.00000 0.00000 0.00000 1.91289 A7 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A8 1.84945 0.00000 0.00000 0.00000 0.00000 1.84945 A9 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A10 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A11 1.91737 0.00000 0.00000 0.00000 0.00000 1.91737 A12 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A13 1.90459 0.00000 0.00000 0.00000 0.00000 1.90459 A14 1.90014 0.00000 0.00000 0.00000 0.00000 1.90014 A15 1.90715 0.00000 0.00000 0.00000 0.00000 1.90715 A16 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A17 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A18 1.91578 0.00000 0.00000 0.00000 0.00000 1.91578 A19 1.90053 0.00000 0.00000 0.00000 0.00000 1.90053 A20 1.89677 0.00000 0.00000 0.00000 0.00000 1.89677 A21 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A22 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A23 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A24 1.93017 0.00000 0.00000 0.00000 0.00000 1.93017 A25 1.89315 0.00000 0.00000 0.00000 0.00000 1.89315 A26 1.89748 0.00000 0.00000 0.00000 0.00000 1.89748 A27 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A28 1.93282 0.00000 0.00000 0.00000 0.00000 1.93282 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92041 0.00000 0.00000 0.00000 0.00000 1.92041 A31 1.94500 0.00000 0.00000 0.00000 0.00000 1.94500 D1 -1.05062 0.00000 0.00000 0.00000 0.00000 -1.05062 D2 0.98764 0.00000 0.00000 0.00000 0.00000 0.98764 D3 -3.11744 0.00000 0.00000 0.00000 0.00000 -3.11744 D4 3.13200 0.00000 0.00000 0.00000 0.00000 3.13200 D5 -1.11292 0.00000 0.00000 0.00000 0.00000 -1.11292 D6 1.06518 0.00000 0.00000 0.00000 0.00000 1.06518 D7 1.03932 0.00000 0.00000 0.00000 0.00000 1.03932 D8 3.07758 0.00000 0.00000 0.00000 0.00000 3.07758 D9 -1.02750 0.00000 0.00000 0.00000 0.00000 -1.02750 D10 1.01364 0.00000 0.00000 0.00000 0.00000 1.01364 D11 3.10281 0.00000 0.00000 0.00000 0.00000 3.10281 D12 -1.08816 0.00000 0.00000 0.00000 0.00000 -1.08816 D13 3.11042 0.00000 0.00000 0.00000 0.00000 3.11042 D14 -1.08359 0.00000 0.00000 0.00000 0.00000 -1.08359 D15 1.00863 0.00000 0.00000 0.00000 0.00000 1.00863 D16 -1.06099 0.00000 0.00000 0.00000 0.00000 -1.06099 D17 1.02818 0.00000 0.00000 0.00000 0.00000 1.02818 D18 3.12040 0.00000 0.00000 0.00000 0.00000 3.12039 D19 3.13907 0.00000 0.00000 0.00000 0.00000 3.13907 D20 -1.05559 0.00000 0.00000 0.00000 0.00000 -1.05559 D21 1.04994 0.00000 0.00000 0.00000 0.00000 1.04993 D22 1.05676 0.00000 0.00000 0.00000 0.00000 1.05676 D23 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D24 -1.03237 0.00000 0.00000 0.00000 0.00000 -1.03237 D25 -1.06060 0.00000 0.00000 0.00000 0.00000 -1.06060 D26 1.02794 0.00000 0.00000 0.00000 0.00000 1.02794 D27 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D28 0.98285 0.00000 0.00000 0.00000 0.00000 0.98285 D29 3.08584 0.00000 0.00000 0.00000 0.00000 3.08584 D30 -1.10613 0.00000 0.00000 0.00000 0.00000 -1.10613 D31 3.05403 0.00000 0.00000 0.00000 0.00000 3.05402 D32 -1.12617 0.00000 0.00000 0.00000 0.00000 -1.12617 D33 0.96504 0.00000 0.00000 0.00000 0.00000 0.96504 D34 -1.11183 0.00000 0.00000 0.00000 0.00000 -1.11184 D35 0.99115 0.00000 0.00000 0.00000 0.00000 0.99115 D36 3.08237 0.00000 0.00000 0.00000 0.00000 3.08237 D37 -1.81331 0.00000 0.00000 0.00000 0.00000 -1.81331 D38 2.45556 0.00000 0.00000 0.00000 0.00000 2.45556 D39 0.27567 0.00000 0.00000 0.00000 0.00000 0.27567 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.870987D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5038 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5044 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3737 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0908 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,11) 1.089 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0912 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(13,15) 1.09 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0905 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.7854 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.7414 -DE/DX = 0.0 ! ! A4 A(5,1,9) 110.133 -DE/DX = 0.0 ! ! A5 A(5,1,13) 110.1363 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.6003 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.993 -DE/DX = 0.0 ! ! A8 A(1,2,4) 105.9658 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.5485 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3243 -DE/DX = 0.0 ! ! A11 A(3,2,17) 109.8574 -DE/DX = 0.0 ! ! A12 A(4,2,17) 114.6572 -DE/DX = 0.0 ! ! A13 A(1,5,6) 109.1252 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.8703 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.2714 -DE/DX = 0.0 ! ! A16 A(6,5,7) 109.694 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.0905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.7663 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.8926 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.6769 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0643 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.8711 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7109 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5909 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.4695 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.7176 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.7836 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.7425 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0454 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.0313 -DE/DX = 0.0 ! ! A31 A(2,17,18) 111.4402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -60.196 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 56.5877 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -178.6163 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.4506 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -63.7657 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 61.0302 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 59.5487 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 176.3324 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -58.8716 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 58.0773 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 177.778 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) -62.3468 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 178.2142 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) -62.0851 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) 57.7901 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -60.7904 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 58.9103 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 178.7855 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 179.8553 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -60.4806 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) 60.1568 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) 60.5481 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -179.7878 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) -59.1504 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -60.7676 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 58.8965 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) 179.5339 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) 56.3134 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 176.8057 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) -63.3765 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 174.9829 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -64.5249 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 55.2929 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -63.7033 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 56.7889 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) 176.6067 -DE/DX = 0.0 ! ! D37 D(1,2,17,18) -103.8949 -DE/DX = 0.0 ! ! D38 D(3,2,17,18) 140.6932 -DE/DX = 0.0 ! ! D39 D(4,2,17,18) 15.7946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-3\Freq\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 30-Jan-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq\\N(CH3)3(CH2OH) frequency\\1,1\N,-0.6575690008,-1.3873 221699,0.0257997898\C,-0.1916177673,-0.7047914653,1.3403529119\H,-0.61 34088296,-1.3167589499,2.1415488786\H,0.9003693388,-0.7734335069,1.344 4244929\C,-0.1198349104,-2.7915209638,0.0030696264\H,-0.4774544103,-3. 325431745,0.8843472814\H,-0.4755691599,-3.290760786,-0.8984315632\H,0. 9704876025,-2.7595020894,0.0011901016\C,-0.1422385438,-0.6162660655,-1 .1586970974\H,-0.4751605487,-1.108747399,-2.0723912752\H,-0.5422077857 ,0.3957359893,-1.1168361952\H,0.9483819465,-0.5995490027,-1.1260105985 \C,-2.1664181065,-1.4082754812,-0.0012781609\H,-2.5275271944,-0.386813 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 21 minutes 57.3 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 13:46:38 2014.