Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80542/Gau-26416.inp" -scrdir="/home/scan-user-1/run/80542/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26417. 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 16-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5444198.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -3.67589 -2.92939 -0.00846 C -5.18813 -2.92794 -0.00818 H -5.53547 -1.89454 0.0165 H -5.53499 -3.42021 -0.91391 H -5.53164 -3.45991 0.87875 C -3.16495 -2.20674 -1.24535 H -3.53683 -1.17628 -1.17754 H -2.06948 -2.21234 -1.1774 C -3.16568 -2.20659 1.2104 H -3.53144 -2.72195 2.09826 H -2.07527 -2.21408 1.20135 H -3.53598 -1.18093 1.19929 C -3.17067 -4.35474 -0.00776 H -2.08063 -4.33839 0.01909 H -3.55952 -4.8567 0.87796 H -3.51722 -4.84567 -0.91437 O -3.66064 -2.90867 -2.33357 H -3.37229 -2.49848 -3.16097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5122 estimate D2E/DX2 ! ! R2 R(1,6) 1.5209 estimate D2E/DX2 ! ! R3 R(1,9) 1.5061 estimate D2E/DX2 ! ! R4 R(1,13) 1.5122 estimate D2E/DX2 ! ! R5 R(2,3) 1.0905 estimate D2E/DX2 ! ! R6 R(2,4) 1.0877 estimate D2E/DX2 ! ! R7 R(2,5) 1.0898 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0976 estimate D2E/DX2 ! ! R10 R(6,17) 1.3866 estimate D2E/DX2 ! ! R11 R(9,10) 1.0898 estimate D2E/DX2 ! ! R12 R(9,11) 1.0905 estimate D2E/DX2 ! ! R13 R(9,12) 1.0905 estimate D2E/DX2 ! ! R14 R(13,14) 1.0905 estimate D2E/DX2 ! ! R15 R(13,15) 1.0898 estimate D2E/DX2 ! ! R16 R(13,16) 1.0877 estimate D2E/DX2 ! ! R17 R(17,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.6118 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.7638 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.5718 estimate D2E/DX2 ! ! A4 A(6,1,9) 108.4406 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.6327 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.8025 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6284 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.5614 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.3547 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.2525 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.1066 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.8719 estimate D2E/DX2 ! ! A13 A(1,6,7) 106.3807 estimate D2E/DX2 ! ! A14 A(1,6,8) 106.4109 estimate D2E/DX2 ! ! A15 A(1,6,17) 106.1189 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.8236 estimate D2E/DX2 ! ! A17 A(7,6,17) 113.7418 estimate D2E/DX2 ! ! A18 A(8,6,17) 113.7532 estimate D2E/DX2 ! ! A19 A(1,9,10) 108.5836 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.1913 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.1529 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.8228 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.8227 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2373 estimate D2E/DX2 ! ! A25 A(1,13,14) 108.6529 estimate D2E/DX2 ! ! A26 A(1,13,15) 108.379 estimate D2E/DX2 ! ! A27 A(1,13,16) 108.5775 estimate D2E/DX2 ! ! A28 A(14,13,15) 110.0939 estimate D2E/DX2 ! ! A29 A(14,13,16) 110.2289 estimate D2E/DX2 ! ! A30 A(15,13,16) 110.8457 estimate D2E/DX2 ! ! A31 A(6,17,18) 110.4882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.0499 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 58.8529 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.3424 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 57.9526 estimate D2E/DX2 ! ! D5 D(9,1,2,4) 177.8554 estimate D2E/DX2 ! ! D6 D(9,1,2,5) -61.6551 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 178.6033 estimate D2E/DX2 ! ! D8 D(13,1,2,4) -61.4939 estimate D2E/DX2 ! ! D9 D(13,1,2,5) 58.9956 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 61.273 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 178.3418 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -60.1781 estimate D2E/DX2 ! ! D13 D(9,1,6,7) -58.5425 estimate D2E/DX2 ! ! D14 D(9,1,6,8) 58.5264 estimate D2E/DX2 ! ! D15 D(9,1,6,17) -179.9936 estimate D2E/DX2 ! ! D16 D(13,1,6,7) -178.4172 estimate D2E/DX2 ! ! D17 D(13,1,6,8) -61.3484 estimate D2E/DX2 ! ! D18 D(13,1,6,17) 60.1317 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 60.2173 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.9428 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -59.4856 estimate D2E/DX2 ! ! D22 D(6,1,9,10) 179.9376 estimate D2E/DX2 ! ! D23 D(6,1,9,11) -60.3368 estimate D2E/DX2 ! ! D24 D(6,1,9,12) 60.2348 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.2938 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.4318 estimate D2E/DX2 ! ! D27 D(13,1,9,12) -179.9966 estimate D2E/DX2 ! ! D28 D(2,1,13,14) -178.4988 estimate D2E/DX2 ! ! D29 D(2,1,13,15) -58.8784 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 61.6031 estimate D2E/DX2 ! ! D31 D(6,1,13,14) 61.1671 estimate D2E/DX2 ! ! D32 D(6,1,13,15) -179.2125 estimate D2E/DX2 ! ! D33 D(6,1,13,16) -58.7309 estimate D2E/DX2 ! ! D34 D(9,1,13,14) -57.8716 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 61.7488 estimate D2E/DX2 ! ! D36 D(9,1,13,16) -177.7697 estimate D2E/DX2 ! ! D37 D(1,6,17,18) 179.912 estimate D2E/DX2 ! ! D38 D(7,6,17,18) 63.3088 estimate D2E/DX2 ! ! D39 D(8,6,17,18) -63.4416 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 -3.675888 -2.929387 -0.008464 2 6 0 -5.188128 -2.927943 -0.008176 3 1 0 -5.535474 -1.894536 0.016495 4 1 0 -5.534993 -3.420207 -0.913907 5 1 0 -5.531638 -3.459905 0.878749 6 6 0 -3.164949 -2.206738 -1.245345 7 1 0 -3.536828 -1.176283 -1.177543 8 1 0 -2.069475 -2.212342 -1.177398 9 6 0 -3.165684 -2.206594 1.210403 10 1 0 -3.531437 -2.721949 2.098264 11 1 0 -2.075272 -2.214079 1.201350 12 1 0 -3.535978 -1.180928 1.199288 13 6 0 -3.170665 -4.354739 -0.007756 14 1 0 -2.080632 -4.338394 0.019094 15 1 0 -3.559524 -4.856696 0.877964 16 1 0 -3.517220 -4.845675 -0.914368 17 8 0 -3.660641 -2.908667 -2.333573 18 1 0 -3.372292 -2.498476 -3.160969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512241 0.000000 3 H 2.128286 1.090499 0.000000 4 H 2.125324 1.087652 1.786986 0.000000 5 H 2.124242 1.089779 1.787142 1.793099 0.000000 6 C 1.520906 2.478705 2.703535 2.683182 3.418102 7 H 2.111743 2.676289 2.436432 3.016183 3.663678 8 H 2.112137 3.406635 3.679610 3.679427 4.215534 9 C 1.506112 2.468919 2.671835 3.405756 2.697873 10 H 2.121839 2.687778 3.005751 3.684423 2.456135 11 H 2.130091 3.415030 3.671374 4.230689 3.688173 12 H 2.129636 2.690656 2.430272 3.670971 3.046168 13 C 1.512243 2.471013 3.412552 2.698983 2.675969 14 H 2.128592 3.412718 4.231830 3.694072 3.663358 15 H 2.124574 2.675385 3.663455 3.029320 2.416663 16 H 2.125558 2.700151 3.694466 2.470499 3.032080 17 O 2.325251 2.782276 3.172740 2.406308 3.758125 18 H 3.196270 3.663578 3.891064 3.252100 4.680432 6 7 8 9 10 6 C 0.000000 7 H 1.097601 0.000000 8 H 1.097593 1.796258 0.000000 9 C 2.455748 2.627085 2.627413 0.000000 10 H 3.402863 3.622157 3.623119 1.089800 0.000000 11 H 2.678389 2.978640 2.378756 1.090475 1.784041 12 H 2.676972 2.376836 2.977093 1.090519 1.784075 13 C 2.479026 3.406620 2.677788 2.469507 2.689141 14 H 2.705274 3.681222 2.439634 2.672289 3.006772 15 H 3.418539 4.215574 3.665701 2.699753 2.459078 16 H 2.682840 3.678870 3.016553 3.406314 3.685969 17 O 1.386598 2.086358 2.086485 3.646595 4.437650 18 H 1.948773 2.389403 2.390347 4.385975 5.266384 11 12 13 14 15 11 H 0.000000 12 H 1.789153 0.000000 13 C 2.691514 3.415184 0.000000 14 H 2.431146 3.671578 1.090486 0.000000 15 H 3.048115 3.689861 1.089804 1.787013 0.000000 16 H 3.671617 4.230634 1.087687 1.786749 1.792865 17 O 3.935928 3.934683 2.782198 3.174207 3.757527 18 H 4.559931 4.557913 3.664576 3.894417 4.680730 16 17 18 16 H 0.000000 17 O 2.405559 0.000000 18 H 3.252317 0.967464 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): 4.5733002 2.7359926 2.7260627 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 286.0307427514 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393218822 A.U. after 14 cycles NFock= 14 Conv=0.21D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34188 -14.64138 -10.46951 -10.41282 -10.40389 Alpha occ. eigenvalues -- -10.40387 -1.23888 -1.17387 -0.92218 -0.91709 Alpha occ. eigenvalues -- -0.90691 -0.79692 -0.73183 -0.69968 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63919 -0.60274 -0.58962 -0.58423 Alpha occ. eigenvalues -- -0.57461 -0.57123 -0.57100 -0.54091 -0.46627 Alpha virt. eigenvalues -- -0.11994 -0.09179 -0.06445 -0.06435 -0.05989 Alpha virt. eigenvalues -- -0.04475 -0.02449 -0.01985 -0.01410 -0.00492 Alpha virt. eigenvalues -- -0.00463 0.00334 0.01522 0.02204 0.04012 Alpha virt. eigenvalues -- 0.05270 0.06483 0.29042 0.29933 0.30280 Alpha virt. eigenvalues -- 0.32442 0.33194 0.37566 0.42034 0.42692 Alpha virt. eigenvalues -- 0.47067 0.52046 0.55413 0.55673 0.57996 Alpha virt. eigenvalues -- 0.62189 0.62444 0.63972 0.67182 0.67428 Alpha virt. eigenvalues -- 0.69171 0.70030 0.71254 0.72183 0.72900 Alpha virt. eigenvalues -- 0.73564 0.74557 0.75329 0.78064 0.78479 Alpha virt. eigenvalues -- 0.84823 0.89318 1.00388 1.04519 1.13612 Alpha virt. eigenvalues -- 1.16090 1.24946 1.28003 1.29335 1.31156 Alpha virt. eigenvalues -- 1.31247 1.41977 1.44997 1.56020 1.62163 Alpha virt. eigenvalues -- 1.62402 1.63687 1.64525 1.65715 1.67059 Alpha virt. eigenvalues -- 1.68250 1.70878 1.76679 1.79029 1.82910 Alpha virt. eigenvalues -- 1.82930 1.84629 1.86857 1.86980 1.88237 Alpha virt. eigenvalues -- 1.91250 1.91992 1.92626 1.92950 1.93539 Alpha virt. eigenvalues -- 1.97068 2.09944 2.11722 2.15814 2.21486 Alpha virt. eigenvalues -- 2.23427 2.23957 2.35188 2.37452 2.40705 Alpha virt. eigenvalues -- 2.43394 2.45103 2.46859 2.46962 2.47483 Alpha virt. eigenvalues -- 2.49901 2.50758 2.54043 2.63347 2.67348 Alpha virt. eigenvalues -- 2.68975 2.70133 2.71338 2.74400 2.74613 Alpha virt. eigenvalues -- 2.75404 2.83452 2.98223 3.04611 3.05596 Alpha virt. eigenvalues -- 3.07431 3.21432 3.22076 3.23068 3.24395 Alpha virt. eigenvalues -- 3.24906 3.28046 3.31192 3.32485 3.83862 Alpha virt. eigenvalues -- 4.00490 4.32691 4.33575 4.34327 4.34533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878381 0.228337 -0.029512 -0.027535 -0.029397 0.221570 2 C 0.228337 4.939377 0.387641 0.390781 0.390353 -0.038973 3 H -0.029512 0.387641 0.510660 -0.021449 -0.024489 -0.002226 4 H -0.027535 0.390781 -0.021449 0.467732 -0.021772 -0.005746 5 H -0.029397 0.390353 -0.024489 -0.021772 0.505833 0.003908 6 C 0.221570 -0.038973 -0.002226 -0.005746 0.003908 4.703138 7 H -0.036478 -0.007972 0.004119 -0.000190 -0.000082 0.385488 8 H -0.036518 0.005107 -0.000080 0.000273 -0.000135 0.385516 9 C 0.240333 -0.042150 -0.002980 0.003526 -0.003238 -0.041679 10 H -0.028204 -0.003028 -0.000422 0.000019 0.003166 0.003579 11 H -0.028884 0.004011 0.000013 -0.000180 0.000023 -0.003423 12 H -0.028920 -0.003444 0.003298 0.000012 -0.000394 -0.003437 13 C 0.228398 -0.046380 0.003833 -0.002393 -0.003530 -0.038959 14 H -0.029491 0.003831 -0.000202 0.000031 0.000044 -0.002211 15 H -0.029374 -0.003523 0.000045 -0.000409 0.003258 0.003903 16 H -0.027506 -0.002400 0.000030 0.002622 -0.000406 -0.005757 17 O -0.060069 -0.002352 -0.000698 0.010255 0.000196 0.251850 18 H 0.004695 0.000175 -0.000026 -0.000242 0.000000 -0.019189 7 8 9 10 11 12 1 N -0.036478 -0.036518 0.240333 -0.028204 -0.028884 -0.028920 2 C -0.007972 0.005107 -0.042150 -0.003028 0.004011 -0.003444 3 H 0.004119 -0.000080 -0.002980 -0.000422 0.000013 0.003298 4 H -0.000190 0.000273 0.003526 0.000019 -0.000180 0.000012 5 H -0.000082 -0.000135 -0.003238 0.003166 0.000023 -0.000394 6 C 0.385488 0.385516 -0.041679 0.003579 -0.003423 -0.003437 7 H 0.577965 -0.046735 -0.001188 -0.000104 -0.000773 0.004561 8 H -0.046735 0.577844 -0.001157 -0.000104 0.004541 -0.000778 9 C -0.001188 -0.001157 4.919880 0.392244 0.389003 0.388996 10 H -0.000104 -0.000104 0.392244 0.493743 -0.022772 -0.022777 11 H -0.000773 0.004541 0.389003 -0.022772 0.502713 -0.023739 12 H 0.004561 -0.000778 0.388996 -0.022777 -0.023739 0.502847 13 C 0.005104 -0.007936 -0.042102 -0.003010 -0.003437 0.004012 14 H -0.000080 0.004098 -0.002977 -0.000420 0.003295 0.000014 15 H -0.000135 -0.000082 -0.003224 0.003150 -0.000391 0.000022 16 H 0.000274 -0.000190 0.003520 0.000018 0.000013 -0.000179 17 O -0.035982 -0.035986 0.002135 -0.000078 0.000007 0.000007 18 H -0.002113 -0.002085 -0.000130 0.000004 -0.000003 -0.000003 13 14 15 16 17 18 1 N 0.228398 -0.029491 -0.029374 -0.027506 -0.060069 0.004695 2 C -0.046380 0.003831 -0.003523 -0.002400 -0.002352 0.000175 3 H 0.003833 -0.000202 0.000045 0.000030 -0.000698 -0.000026 4 H -0.002393 0.000031 -0.000409 0.002622 0.010255 -0.000242 5 H -0.003530 0.000044 0.003258 -0.000406 0.000196 0.000000 6 C -0.038959 -0.002211 0.003903 -0.005757 0.251850 -0.019189 7 H 0.005104 -0.000080 -0.000135 0.000274 -0.035982 -0.002113 8 H -0.007936 0.004098 -0.000082 -0.000190 -0.035986 -0.002085 9 C -0.042102 -0.002977 -0.003224 0.003520 0.002135 -0.000130 10 H -0.003010 -0.000420 0.003150 0.000018 -0.000078 0.000004 11 H -0.003437 0.003295 -0.000391 0.000013 0.000007 -0.000003 12 H 0.004012 0.000014 0.000022 -0.000179 0.000007 -0.000003 13 C 4.939368 0.387630 0.390348 0.390765 -0.002394 0.000176 14 H 0.387630 0.510612 -0.024491 -0.021462 -0.000692 -0.000026 15 H 0.390348 -0.024491 0.505815 -0.021788 0.000195 0.000000 16 H 0.390765 -0.021462 -0.021788 0.467701 0.010270 -0.000242 17 O -0.002394 -0.000692 0.000195 0.010270 8.082725 0.299685 18 H 0.000176 -0.000026 0.000000 -0.000242 0.299685 0.356660 Mulliken charges: 1 1 N -0.409826 2 C -0.199388 3 H 0.172444 4 H 0.204665 5 H 0.176663 6 C 0.202647 7 H 0.154320 8 H 0.154406 9 C -0.198812 10 H 0.184997 11 H 0.179984 12 H 0.179904 13 C -0.199495 14 H 0.172496 15 H 0.176682 16 H 0.204718 17 O -0.519071 18 H 0.362665 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409826 2 C 0.354384 6 C 0.511373 9 C 0.346073 13 C 0.354402 17 O -0.156406 Electronic spatial extent (au): = 4559.0134 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -16.8531 Y= -12.9291 Z= -1.0315 Tot= 21.2663 Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.0881 YY= 4.0340 ZZ= -24.5411 XY= 45.7491 XZ= 1.5284 YZ= -0.1937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 25.5611 YY= 1.5070 ZZ= -27.0681 XY= 45.7491 XZ= 1.5284 YZ= -0.1937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.7470 YYY= 174.6794 ZZZ= 6.3519 XYY= -10.7861 XXY= -71.3965 XXZ= 14.6855 XZZ= 97.4558 YZZ= 82.1799 YYZ= 21.0810 XYZ= 6.1045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1932.1432 YYYY= -1485.8183 ZZZZ= -224.3338 XXXY= -418.9157 XXXZ= -170.9568 YYYX= -656.3745 YYYZ= -152.6339 ZZZX= -43.6147 ZZZY= -47.4248 XXYY= -300.8152 XXZZ= -475.0433 YYZZ= -355.3587 XXYZ= -77.0171 YYXZ= -89.8637 ZZXY= -315.2557 N-N= 2.860307427514D+02 E-N=-1.234274216552D+03 KE= 2.866397105204D+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 0.000025783 0.000006863 -0.000041313 2 6 0.000088795 -0.000021871 0.000012266 3 1 -0.000078540 -0.000028080 0.000001356 4 1 -0.000056300 0.000030281 -0.000019655 5 1 -0.000035594 0.000002427 -0.000006204 6 6 0.000009718 0.000066214 -0.000015979 7 1 0.000020121 -0.000004131 -0.000007114 8 1 -0.000008293 -0.000018980 0.000014939 9 6 0.000011716 0.000046480 0.000006747 10 1 0.000000328 -0.000007347 0.000016959 11 1 -0.000001321 -0.000015506 -0.000012076 12 1 0.000012601 -0.000020127 0.000038676 13 6 -0.000015171 0.000000600 0.000013525 14 1 0.000018942 -0.000025743 0.000006028 15 1 0.000005733 0.000032688 0.000009606 16 1 0.000021731 0.000014568 -0.000017624 17 8 -0.000026075 -0.000065875 0.000001572 18 1 0.000005827 0.000007539 -0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088795 RMS 0.000028363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103153 RMS 0.000028100 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 0.00288 0.01869 Eigenvalues --- 0.04646 0.04726 0.04866 0.05704 0.05802 Eigenvalues --- 0.05875 0.05878 0.05886 0.05902 0.05906 Eigenvalues --- 0.06407 0.10509 0.13438 0.14302 0.14478 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 0.30279 0.31126 0.31126 0.31744 Eigenvalues --- 0.33949 0.33950 0.34753 0.34755 0.34757 Eigenvalues --- 0.34758 0.34835 0.34836 0.34838 0.35081 Eigenvalues --- 0.35085 0.47916 0.53899 RFO step: Lambda=-8.53439816D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00158103 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85772 0.00008 0.00000 0.00026 0.00026 2.85798 R2 2.87410 0.00000 0.00000 0.00000 0.00000 2.87410 R3 2.84614 0.00005 0.00000 0.00016 0.00016 2.84630 R4 2.85773 -0.00001 0.00000 -0.00003 -0.00003 2.85769 R5 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R6 2.05537 0.00002 0.00000 0.00006 0.00006 2.05542 R7 2.05938 0.00000 0.00000 0.00001 0.00001 2.05940 R8 2.07417 -0.00001 0.00000 -0.00003 -0.00003 2.07413 R9 2.07415 -0.00001 0.00000 -0.00002 -0.00002 2.07413 R10 2.62029 0.00004 0.00000 0.00008 0.00008 2.62037 R11 2.05942 0.00002 0.00000 0.00005 0.00005 2.05947 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.06078 -0.00002 0.00000 -0.00007 -0.00007 2.06071 R14 2.06072 0.00002 0.00000 0.00005 0.00005 2.06077 R15 2.05943 -0.00001 0.00000 -0.00003 -0.00003 2.05940 R16 2.05543 0.00000 0.00000 0.00000 0.00000 2.05544 R17 1.82824 0.00001 0.00000 0.00001 0.00001 1.82825 A1 1.91309 0.00000 0.00000 0.00018 0.00018 1.91327 A2 1.91574 0.00002 0.00000 0.00030 0.00030 1.91604 A3 1.91239 0.00000 0.00000 -0.00017 -0.00017 1.91222 A4 1.89265 0.00003 0.00000 0.00035 0.00035 1.89300 A5 1.91345 -0.00001 0.00000 -0.00026 -0.00026 1.91319 A6 1.91641 -0.00003 0.00000 -0.00041 -0.00041 1.91601 A7 1.89592 0.00010 0.00000 0.00063 0.00063 1.89655 A8 1.89475 0.00005 0.00000 0.00032 0.00032 1.89508 A9 1.89115 0.00003 0.00000 0.00019 0.00019 1.89134 A10 1.92427 -0.00008 0.00000 -0.00054 -0.00054 1.92373 A11 1.92172 -0.00006 0.00000 -0.00037 -0.00037 1.92135 A12 1.93508 -0.00004 0.00000 -0.00019 -0.00019 1.93488 A13 1.85669 0.00004 0.00000 0.00032 0.00032 1.85702 A14 1.85722 -0.00001 0.00000 -0.00026 -0.00026 1.85696 A15 1.85212 -0.00007 0.00000 -0.00036 -0.00036 1.85176 A16 1.91678 -0.00001 0.00000 0.00007 0.00007 1.91685 A17 1.98517 0.00002 0.00000 0.00024 0.00024 1.98541 A18 1.98537 0.00002 0.00000 -0.00004 -0.00004 1.98533 A19 1.89514 0.00000 0.00000 -0.00004 -0.00004 1.89510 A20 1.90575 -0.00004 0.00000 -0.00026 -0.00026 1.90549 A21 1.90508 0.00006 0.00000 0.00044 0.00044 1.90552 A22 1.91677 0.00000 0.00000 -0.00010 -0.00010 1.91667 A23 1.91677 -0.00002 0.00000 -0.00010 -0.00010 1.91667 A24 1.92400 0.00000 0.00000 0.00006 0.00006 1.92406 A25 1.89635 0.00004 0.00000 0.00025 0.00025 1.89660 A26 1.89157 -0.00004 0.00000 -0.00028 -0.00028 1.89129 A27 1.89503 -0.00001 0.00000 -0.00002 -0.00002 1.89501 A28 1.92150 -0.00001 0.00000 -0.00010 -0.00010 1.92140 A29 1.92386 -0.00002 0.00000 -0.00010 -0.00010 1.92376 A30 1.93462 0.00003 0.00000 0.00025 0.00025 1.93488 A31 1.92838 -0.00001 0.00000 -0.00009 -0.00009 1.92830 D1 -1.06552 -0.00002 0.00000 -0.00403 -0.00403 -1.06955 D2 1.02718 -0.00003 0.00000 -0.00411 -0.00411 1.02306 D3 3.13012 -0.00003 0.00000 -0.00405 -0.00405 3.12607 D4 1.01146 0.00002 0.00000 -0.00330 -0.00330 1.00817 D5 3.10416 0.00001 0.00000 -0.00339 -0.00339 3.10078 D6 -1.07608 0.00001 0.00000 -0.00332 -0.00332 -1.07940 D7 3.11722 -0.00001 0.00000 -0.00372 -0.00372 3.11350 D8 -1.07327 -0.00002 0.00000 -0.00381 -0.00381 -1.07708 D9 1.02967 -0.00001 0.00000 -0.00374 -0.00374 1.02593 D10 1.06942 0.00001 0.00000 0.00040 0.00040 1.06981 D11 3.11265 0.00002 0.00000 0.00050 0.00050 3.11315 D12 -1.05031 0.00000 0.00000 0.00013 0.00013 -1.05017 D13 -1.02176 -0.00002 0.00000 -0.00029 -0.00029 -1.02205 D14 1.02148 -0.00001 0.00000 -0.00019 -0.00019 1.02129 D15 -3.14148 -0.00003 0.00000 -0.00056 -0.00056 3.14115 D16 -3.11397 0.00001 0.00000 0.00014 0.00014 -3.11383 D17 -1.07073 0.00002 0.00000 0.00025 0.00025 -1.07049 D18 1.04950 0.00000 0.00000 -0.00012 -0.00012 1.04937 D19 1.05099 0.00000 0.00000 0.00074 0.00074 1.05173 D20 3.14059 -0.00002 0.00000 0.00044 0.00044 3.14104 D21 -1.03822 -0.00001 0.00000 0.00063 0.00063 -1.03759 D22 3.14050 0.00002 0.00000 0.00136 0.00136 -3.14132 D23 -1.05308 0.00001 0.00000 0.00106 0.00106 -1.05202 D24 1.05130 0.00002 0.00000 0.00124 0.00124 1.05254 D25 -1.05232 0.00001 0.00000 0.00102 0.00102 -1.05131 D26 1.03728 -0.00001 0.00000 0.00072 0.00072 1.03800 D27 -3.14153 0.00000 0.00000 0.00090 0.00090 -3.14063 D28 -3.11539 0.00000 0.00000 0.00168 0.00168 -3.11371 D29 -1.02762 0.00000 0.00000 0.00155 0.00155 -1.02607 D30 1.07518 0.00000 0.00000 0.00168 0.00168 1.07686 D31 1.06757 0.00001 0.00000 0.00172 0.00172 1.06929 D32 -3.12785 0.00000 0.00000 0.00159 0.00159 -3.12626 D33 -1.02505 0.00001 0.00000 0.00172 0.00172 -1.02333 D34 -1.01005 0.00001 0.00000 0.00170 0.00170 -1.00835 D35 1.07772 0.00000 0.00000 0.00156 0.00156 1.07928 D36 -3.10267 0.00000 0.00000 0.00169 0.00169 -3.10097 D37 3.14006 0.00002 0.00000 0.00030 0.00030 3.14036 D38 1.10495 0.00001 0.00000 0.00000 0.00000 1.10495 D39 -1.10727 -0.00003 0.00000 -0.00027 -0.00027 -1.10753 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.006857 0.000060 NO RMS Displacement 0.001581 0.000040 NO Predicted change in Energy=-4.267461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675936 -2.928924 -0.008518 2 6 0 -5.188315 -2.927817 -0.008166 3 1 0 -5.536541 -1.894801 0.020124 4 1 0 -5.535451 -3.416870 -0.915568 5 1 0 -5.531872 -3.462941 0.876846 6 6 0 -3.164949 -2.206865 -1.245723 7 1 0 -3.536460 -1.176251 -1.178612 8 1 0 -2.069495 -2.212890 -1.177663 9 6 0 -3.165383 -2.206296 1.210404 10 1 0 -3.530234 -2.722333 2.098273 11 1 0 -2.074978 -2.213458 1.200543 12 1 0 -3.536030 -1.180785 1.200350 13 6 0 -3.170645 -4.354233 -0.007513 14 1 0 -2.080624 -4.338107 0.021025 15 1 0 -3.560870 -4.856212 0.877576 16 1 0 -3.515790 -4.844859 -0.914833 17 8 0 -3.660809 -2.909675 -2.333357 18 1 0 -3.372334 -2.500219 -3.161080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512380 0.000000 3 H 2.128869 1.090497 0.000000 4 H 2.125706 1.087683 1.786677 0.000000 5 H 2.124509 1.089786 1.786913 1.793010 0.000000 6 C 1.520906 2.478978 2.706326 2.681864 3.418384 7 H 2.111975 2.677042 2.440001 3.014222 3.665450 8 H 2.111933 3.406741 3.681886 3.678466 4.215648 9 C 1.506196 2.469364 2.671364 3.406240 2.700127 10 H 2.121904 2.688595 3.004793 3.685989 2.459052 11 H 2.129974 3.415283 3.671152 4.230958 3.690001 12 H 2.130006 2.691222 2.429979 3.670813 3.048979 13 C 1.512225 2.470963 3.412775 2.701023 2.674301 14 H 2.128777 3.412846 4.232388 3.696176 3.661893 15 H 2.124345 2.674290 3.661756 3.030849 2.413722 16 H 2.125526 2.700822 3.696001 2.473497 3.030577 17 O 2.324968 2.782106 3.176037 2.404507 3.756644 18 H 3.196031 3.663536 3.894917 3.249869 4.679239 6 7 8 9 10 6 C 0.000000 7 H 1.097584 0.000000 8 H 1.097583 1.796276 0.000000 9 C 2.456128 2.627944 2.627524 0.000000 10 H 3.403153 3.623311 3.622851 1.089826 0.000000 11 H 2.678115 2.978608 2.378213 1.090474 1.783996 12 H 2.678398 2.378966 2.978408 1.090483 1.784003 13 C 2.478787 3.406591 2.677151 2.469207 2.688259 14 H 2.706031 3.681837 2.439985 2.671319 3.004506 15 H 3.418215 4.215522 3.665428 2.699860 2.458553 16 H 2.681714 3.678137 3.014649 3.406088 3.685667 17 O 1.386639 2.086543 2.086485 3.646702 4.437509 18 H 1.948758 2.389563 2.390375 4.386240 5.266409 11 12 13 14 15 11 H 0.000000 12 H 1.789159 0.000000 13 C 2.691246 3.415144 0.000000 14 H 2.430109 3.671198 1.090514 0.000000 15 H 3.048989 3.689656 1.089790 1.786964 0.000000 16 H 3.670835 4.230821 1.087690 1.786709 1.793012 17 O 3.935483 3.935952 2.781467 3.174983 3.756206 18 H 4.559509 4.559581 3.663746 3.895143 4.679422 16 17 18 16 H 0.000000 17 O 2.403784 0.000000 18 H 3.250160 0.967470 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): 4.5733766 2.7359830 2.7261278 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 286.0285018480 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= 0.000013 0.000118 -0.001325 Rot= 1.000000 0.000097 -0.000020 0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219085 A.U. after 9 cycles NFock= 9 Conv=0.15D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000034574 0.000023695 0.000010266 2 6 0.000030062 -0.000006408 0.000016014 3 1 0.000008114 0.000012544 -0.000002854 4 1 0.000013636 -0.000012324 -0.000003946 5 1 0.000001406 0.000006937 0.000004822 6 6 0.000003464 0.000006661 0.000029969 7 1 -0.000004676 -0.000006243 -0.000007258 8 1 -0.000002045 0.000002081 -0.000002824 9 6 -0.000006063 0.000005464 0.000000730 10 1 -0.000005944 -0.000002783 0.000000863 11 1 0.000000049 -0.000004750 -0.000002596 12 1 -0.000004271 -0.000002940 -0.000005485 13 6 -0.000015406 -0.000038202 0.000010700 14 1 0.000002667 0.000003297 -0.000002592 15 1 0.000014492 0.000000482 -0.000000744 16 1 0.000000366 -0.000000091 0.000005286 17 8 0.000000021 0.000010017 -0.000044514 18 1 -0.000001298 0.000002562 -0.000005838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044514 RMS 0.000013054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068767 RMS 0.000013424 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= -2.63D-07 DEPred=-4.27D-07 R= 6.15D-01 Trust test= 6.15D-01 RLast= 1.27D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.00230 0.00278 0.00306 0.01869 Eigenvalues --- 0.04569 0.04746 0.04959 0.05724 0.05788 Eigenvalues --- 0.05857 0.05875 0.05888 0.05902 0.05906 Eigenvalues --- 0.06423 0.10556 0.13363 0.14229 0.14491 Eigenvalues --- 0.15482 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16234 Eigenvalues --- 0.23470 0.30290 0.31079 0.31629 0.32597 Eigenvalues --- 0.33936 0.33950 0.34693 0.34755 0.34758 Eigenvalues --- 0.34785 0.34821 0.34837 0.34842 0.35066 Eigenvalues --- 0.35088 0.47801 0.53895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.40757030D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72247 0.27753 Iteration 1 RMS(Cart)= 0.00060030 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85798 -0.00005 -0.00007 -0.00004 -0.00011 2.85787 R2 2.87410 0.00003 0.00000 0.00007 0.00007 2.87417 R3 2.84630 -0.00001 -0.00004 0.00002 -0.00002 2.84628 R4 2.85769 0.00003 0.00001 0.00007 0.00008 2.85777 R5 2.06074 0.00001 0.00000 0.00002 0.00002 2.06076 R6 2.05542 0.00000 -0.00002 0.00003 0.00001 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07413 0.00000 0.00001 -0.00002 -0.00001 2.07412 R9 2.07413 0.00000 0.00001 -0.00001 -0.00001 2.07413 R10 2.62037 0.00003 -0.00002 0.00008 0.00005 2.62042 R11 2.05947 0.00000 -0.00001 0.00002 0.00001 2.05948 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.06071 0.00000 0.00002 -0.00003 -0.00001 2.06071 R14 2.06077 0.00000 -0.00001 0.00002 0.00001 2.06078 R15 2.05940 -0.00001 0.00001 -0.00002 -0.00001 2.05939 R16 2.05544 0.00000 0.00000 -0.00001 -0.00001 2.05543 R17 1.82825 0.00001 0.00000 0.00001 0.00001 1.82826 A1 1.91327 0.00000 -0.00005 0.00006 0.00001 1.91328 A2 1.91604 0.00000 -0.00008 0.00001 -0.00008 1.91597 A3 1.91222 0.00000 0.00005 -0.00005 0.00000 1.91222 A4 1.89300 -0.00001 -0.00010 0.00007 -0.00003 1.89297 A5 1.91319 0.00001 0.00007 0.00005 0.00012 1.91332 A6 1.91601 0.00000 0.00011 -0.00014 -0.00002 1.91599 A7 1.89655 -0.00001 -0.00018 0.00014 -0.00004 1.89652 A8 1.89508 -0.00002 -0.00009 0.00001 -0.00008 1.89500 A9 1.89134 0.00000 -0.00005 0.00009 0.00003 1.89137 A10 1.92373 0.00002 0.00015 -0.00011 0.00004 1.92377 A11 1.92135 0.00001 0.00010 -0.00010 0.00001 1.92135 A12 1.93488 0.00001 0.00005 -0.00002 0.00004 1.93492 A13 1.85702 -0.00002 -0.00009 0.00005 -0.00004 1.85698 A14 1.85696 -0.00001 0.00007 -0.00008 -0.00001 1.85695 A15 1.85176 0.00007 0.00010 0.00012 0.00022 1.85198 A16 1.91685 0.00001 -0.00002 0.00000 -0.00002 1.91683 A17 1.98541 -0.00003 -0.00007 -0.00005 -0.00012 1.98530 A18 1.98533 -0.00002 0.00001 -0.00003 -0.00002 1.98531 A19 1.89510 0.00000 0.00001 -0.00004 -0.00003 1.89508 A20 1.90549 0.00000 0.00007 -0.00010 -0.00003 1.90546 A21 1.90552 -0.00001 -0.00012 0.00011 -0.00002 1.90551 A22 1.91667 0.00000 0.00003 -0.00001 0.00002 1.91668 A23 1.91667 0.00000 0.00003 -0.00002 0.00001 1.91667 A24 1.92406 0.00001 -0.00002 0.00006 0.00004 1.92411 A25 1.89660 -0.00001 -0.00007 0.00003 -0.00003 1.89656 A26 1.89129 0.00001 0.00008 -0.00004 0.00004 1.89133 A27 1.89501 0.00000 0.00001 0.00001 0.00002 1.89503 A28 1.92140 0.00000 0.00003 -0.00007 -0.00004 1.92136 A29 1.92376 0.00000 0.00003 -0.00004 -0.00001 1.92374 A30 1.93488 0.00000 -0.00007 0.00010 0.00003 1.93491 A31 1.92830 0.00000 0.00002 -0.00001 0.00001 1.92831 D1 -1.06955 0.00001 0.00112 0.00016 0.00128 -1.06827 D2 1.02306 0.00001 0.00114 0.00011 0.00126 1.02432 D3 3.12607 0.00001 0.00112 0.00015 0.00128 3.12734 D4 1.00817 0.00000 0.00092 0.00028 0.00120 1.00936 D5 3.10078 0.00000 0.00094 0.00024 0.00118 3.10195 D6 -1.07940 0.00000 0.00092 0.00027 0.00119 -1.07821 D7 3.11350 0.00000 0.00103 0.00009 0.00112 3.11462 D8 -1.07708 0.00000 0.00106 0.00004 0.00110 -1.07598 D9 1.02593 0.00000 0.00104 0.00008 0.00112 1.02705 D10 1.06981 0.00000 -0.00011 0.00021 0.00010 1.06991 D11 3.11315 -0.00001 -0.00014 0.00019 0.00005 3.11321 D12 -1.05017 0.00000 -0.00004 0.00018 0.00014 -1.05003 D13 -1.02205 0.00001 0.00008 0.00013 0.00021 -1.02184 D14 1.02129 0.00000 0.00005 0.00011 0.00016 1.02145 D15 3.14115 0.00001 0.00015 0.00009 0.00025 3.14140 D16 -3.11383 0.00000 -0.00004 0.00022 0.00018 -3.11364 D17 -1.07049 0.00000 -0.00007 0.00021 0.00014 -1.07035 D18 1.04937 0.00001 0.00003 0.00019 0.00022 1.04960 D19 1.05173 0.00000 -0.00021 -0.00003 -0.00024 1.05149 D20 3.14104 0.00000 -0.00012 -0.00013 -0.00025 3.14079 D21 -1.03759 0.00000 -0.00017 -0.00005 -0.00022 -1.03781 D22 -3.14132 -0.00001 -0.00038 0.00008 -0.00030 3.14157 D23 -1.05202 -0.00001 -0.00029 -0.00001 -0.00031 -1.05232 D24 1.05254 -0.00001 -0.00034 0.00007 -0.00028 1.05226 D25 -1.05131 0.00000 -0.00028 0.00010 -0.00018 -1.05149 D26 1.03800 0.00000 -0.00020 0.00001 -0.00019 1.03781 D27 -3.14063 0.00001 -0.00025 0.00009 -0.00016 -3.14079 D28 -3.11371 0.00000 -0.00047 -0.00049 -0.00095 -3.11466 D29 -1.02607 0.00000 -0.00043 -0.00057 -0.00100 -1.02707 D30 1.07686 0.00000 -0.00047 -0.00046 -0.00093 1.07593 D31 1.06929 -0.00001 -0.00048 -0.00056 -0.00104 1.06825 D32 -3.12626 -0.00001 -0.00044 -0.00064 -0.00109 -3.12734 D33 -1.02333 0.00000 -0.00048 -0.00054 -0.00101 -1.02434 D34 -1.00835 -0.00001 -0.00047 -0.00059 -0.00106 -1.00942 D35 1.07928 -0.00001 -0.00043 -0.00067 -0.00111 1.07817 D36 -3.10097 0.00000 -0.00047 -0.00057 -0.00104 -3.10201 D37 3.14036 0.00000 -0.00008 0.00000 -0.00009 3.14027 D38 1.10495 -0.00001 0.00000 -0.00012 -0.00012 1.10483 D39 -1.10753 0.00001 0.00007 -0.00004 0.00003 -1.10750 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.002358 0.000060 NO RMS Displacement 0.000600 0.000040 NO Predicted change in Energy=-6.678823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675944 -2.929013 -0.008542 2 6 0 -5.188265 -2.927895 -0.008212 3 1 0 -5.536447 -1.894821 0.018876 4 1 0 -5.535316 -3.417992 -0.915091 5 1 0 -5.531871 -3.461987 0.877404 6 6 0 -3.164910 -2.206793 -1.245682 7 1 0 -3.536341 -1.176170 -1.178367 8 1 0 -2.069460 -2.212892 -1.177621 9 6 0 -3.165518 -2.206421 1.210440 10 1 0 -3.530642 -2.722382 2.098248 11 1 0 -2.075112 -2.213784 1.200773 12 1 0 -3.536020 -1.180863 1.200263 13 6 0 -3.170647 -4.354362 -0.007479 14 1 0 -2.080598 -4.338196 0.020090 15 1 0 -3.560031 -4.856045 0.878141 16 1 0 -3.516565 -4.845314 -0.914323 17 8 0 -3.660779 -2.909178 -2.333623 18 1 0 -3.372252 -2.499430 -3.161188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512321 0.000000 3 H 2.128797 1.090508 0.000000 4 H 2.125604 1.087689 1.786714 0.000000 5 H 2.124482 1.089787 1.786925 1.793038 0.000000 6 C 1.520945 2.478968 2.705664 2.682371 3.418407 7 H 2.111975 2.677061 2.439318 3.015125 3.665146 8 H 2.111958 3.406713 3.681409 3.678770 4.215644 9 C 1.506184 2.469239 2.671745 3.406131 2.699441 10 H 2.121879 2.688331 3.005312 3.685485 2.458128 11 H 2.129944 3.415161 3.671438 4.230841 3.689412 12 H 2.129981 2.691180 2.430457 3.671057 3.048145 13 C 1.512266 2.470950 3.412777 2.700409 2.674832 14 H 2.128790 3.412821 4.232373 3.695459 3.662515 15 H 2.124404 2.674795 3.662431 3.030747 2.414860 16 H 2.125570 2.700391 3.695428 2.472368 3.030732 17 O 2.325215 2.782283 3.175106 2.405205 3.757296 18 H 3.196240 3.663707 3.893855 3.250778 4.679818 6 7 8 9 10 6 C 0.000000 7 H 1.097577 0.000000 8 H 1.097580 1.796255 0.000000 9 C 2.456122 2.627799 2.627588 0.000000 10 H 3.403154 3.623121 3.622975 1.089832 0.000000 11 H 2.678218 2.978614 2.378401 1.090474 1.784013 12 H 2.678228 2.378635 2.978291 1.090479 1.784008 13 C 2.478958 3.406702 2.677264 2.469211 2.688316 14 H 2.705695 3.681561 2.439580 2.671788 3.005366 15 H 3.418373 4.215597 3.665271 2.699365 2.458057 16 H 2.682396 3.678685 3.015474 3.406113 3.685461 17 O 1.386667 2.086484 2.086493 3.646852 4.437714 18 H 1.948793 2.389461 2.390379 4.386312 5.266542 11 12 13 14 15 11 H 0.000000 12 H 1.789183 0.000000 13 C 2.691124 3.415148 0.000000 14 H 2.430467 3.671487 1.090518 0.000000 15 H 3.048052 3.689350 1.089783 1.786936 0.000000 16 H 3.671018 4.230846 1.087685 1.786700 1.793023 17 O 3.935717 3.935860 2.782037 3.174748 3.757108 18 H 4.559701 4.559353 3.664328 3.894863 4.680285 16 17 18 16 H 0.000000 17 O 2.404959 0.000000 18 H 3.251522 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): 4.5733676 2.7357264 2.7258562 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 286.0225103587 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 0.000047 0.000491 Rot= 1.000000 -0.000038 0.000010 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219144 A.U. after 8 cycles NFock= 8 Conv=0.30D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000023798 0.000007782 -0.000006605 2 6 0.000016411 -0.000006334 -0.000003322 3 1 0.000002120 0.000002709 -0.000000689 4 1 0.000000347 0.000000041 -0.000001033 5 1 0.000001356 -0.000000555 0.000001114 6 6 0.000007176 0.000010032 0.000004367 7 1 -0.000003912 -0.000002403 0.000002039 8 1 -0.000000441 -0.000001059 0.000001162 9 6 0.000007785 0.000003714 -0.000000088 10 1 -0.000000915 0.000000539 -0.000001941 11 1 0.000000130 0.000001174 0.000001271 12 1 -0.000002392 -0.000000022 -0.000002763 13 6 -0.000003254 -0.000008482 -0.000003708 14 1 0.000000413 0.000002061 -0.000000526 15 1 0.000000637 0.000000825 -0.000000127 16 1 0.000002532 0.000000804 -0.000002359 17 8 -0.000004492 -0.000014108 0.000010527 18 1 0.000000297 0.000003284 0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023798 RMS 0.000005718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024281 RMS 0.000004755 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= -5.97D-08 DEPred=-6.68D-08 R= 8.94D-01 Trust test= 8.94D-01 RLast= 4.82D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00224 0.00231 0.00286 0.00304 0.01862 Eigenvalues --- 0.04703 0.04791 0.04976 0.05717 0.05748 Eigenvalues --- 0.05830 0.05875 0.05891 0.05899 0.05906 Eigenvalues --- 0.06490 0.10708 0.13428 0.14287 0.14483 Eigenvalues --- 0.15637 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16083 0.16199 Eigenvalues --- 0.25746 0.30233 0.31094 0.31641 0.33039 Eigenvalues --- 0.33928 0.33950 0.34687 0.34755 0.34758 Eigenvalues --- 0.34759 0.34826 0.34837 0.34860 0.35063 Eigenvalues --- 0.35118 0.48007 0.53901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.06037776D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.69464 0.21087 0.09450 Iteration 1 RMS(Cart)= 0.00014720 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 -0.00002 0.00001 -0.00006 -0.00005 2.85782 R2 2.87417 -0.00002 -0.00002 -0.00002 -0.00004 2.87413 R3 2.84628 0.00000 -0.00001 0.00001 0.00000 2.84628 R4 2.85777 0.00000 -0.00002 0.00004 0.00002 2.85778 R5 2.06076 0.00000 -0.00001 0.00001 0.00001 2.06077 R6 2.05544 0.00000 -0.00001 0.00001 0.00000 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07412 0.00000 0.00001 -0.00001 0.00000 2.07412 R9 2.07413 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.62042 0.00000 -0.00002 0.00002 0.00000 2.62042 R11 2.05948 0.00000 -0.00001 0.00001 0.00000 2.05948 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.06071 0.00000 0.00001 -0.00001 0.00000 2.06071 R14 2.06078 0.00000 -0.00001 0.00001 0.00000 2.06078 R15 2.05939 0.00000 0.00001 -0.00001 0.00000 2.05939 R16 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91328 0.00000 -0.00002 0.00000 -0.00002 1.91326 A2 1.91597 0.00000 0.00000 0.00002 0.00002 1.91598 A3 1.91222 0.00000 0.00002 -0.00002 0.00000 1.91222 A4 1.89297 0.00000 -0.00002 0.00001 -0.00002 1.89295 A5 1.91332 0.00000 -0.00001 0.00000 -0.00002 1.91330 A6 1.91599 0.00000 0.00005 0.00000 0.00004 1.91603 A7 1.89652 -0.00001 -0.00005 0.00002 -0.00003 1.89649 A8 1.89500 0.00000 -0.00001 0.00001 0.00000 1.89500 A9 1.89137 0.00000 -0.00003 0.00003 0.00000 1.89137 A10 1.92377 0.00000 0.00004 -0.00003 0.00000 1.92378 A11 1.92135 0.00000 0.00003 -0.00002 0.00001 1.92136 A12 1.93492 0.00000 0.00001 0.00001 0.00002 1.93494 A13 1.85698 0.00000 -0.00002 0.00001 -0.00001 1.85697 A14 1.85695 0.00001 0.00003 -0.00001 0.00001 1.85697 A15 1.85198 -0.00002 -0.00003 -0.00004 -0.00007 1.85191 A16 1.91683 0.00000 0.00000 0.00003 0.00003 1.91686 A17 1.98530 0.00001 0.00001 0.00001 0.00002 1.98531 A18 1.98531 0.00001 0.00001 0.00000 0.00001 1.98532 A19 1.89508 0.00000 0.00001 -0.00002 -0.00001 1.89507 A20 1.90546 0.00000 0.00003 -0.00002 0.00002 1.90548 A21 1.90551 0.00000 -0.00004 0.00001 -0.00003 1.90548 A22 1.91668 0.00000 0.00000 0.00000 0.00001 1.91669 A23 1.91667 0.00000 0.00001 -0.00001 0.00000 1.91667 A24 1.92411 0.00000 -0.00002 0.00003 0.00001 1.92412 A25 1.89656 0.00000 -0.00001 -0.00001 -0.00002 1.89654 A26 1.89133 0.00000 0.00001 -0.00001 0.00001 1.89134 A27 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A28 1.92136 0.00000 0.00002 -0.00002 0.00000 1.92137 A29 1.92374 0.00000 0.00001 -0.00002 -0.00001 1.92373 A30 1.93491 0.00000 -0.00003 0.00005 0.00002 1.93492 A31 1.92831 -0.00001 0.00001 -0.00004 -0.00003 1.92827 D1 -1.06827 0.00000 -0.00001 0.00010 0.00009 -1.06818 D2 1.02432 0.00000 0.00001 0.00007 0.00007 1.02439 D3 3.12734 0.00000 -0.00001 0.00010 0.00009 3.12744 D4 1.00936 0.00000 -0.00005 0.00012 0.00006 1.00943 D5 3.10195 0.00000 -0.00004 0.00009 0.00005 3.10200 D6 -1.07821 0.00000 -0.00005 0.00012 0.00007 -1.07814 D7 3.11462 0.00000 0.00001 0.00011 0.00012 3.11474 D8 -1.07598 0.00000 0.00002 0.00009 0.00011 -1.07587 D9 1.02705 0.00000 0.00001 0.00012 0.00013 1.02718 D10 1.06991 0.00000 -0.00007 -0.00026 -0.00033 1.06958 D11 3.11321 0.00000 -0.00006 -0.00023 -0.00029 3.11292 D12 -1.05003 0.00000 -0.00006 -0.00025 -0.00031 -1.05034 D13 -1.02184 0.00000 -0.00004 -0.00029 -0.00033 -1.02217 D14 1.02145 0.00000 -0.00003 -0.00026 -0.00029 1.02116 D15 3.14140 0.00000 -0.00002 -0.00028 -0.00030 3.14109 D16 -3.11364 0.00000 -0.00007 -0.00028 -0.00035 -3.11400 D17 -1.07035 0.00000 -0.00007 -0.00025 -0.00032 -1.07067 D18 1.04960 0.00000 -0.00006 -0.00028 -0.00033 1.04926 D19 1.05149 0.00000 0.00000 -0.00006 -0.00006 1.05144 D20 3.14079 0.00000 0.00003 -0.00008 -0.00004 3.14074 D21 -1.03781 0.00000 0.00001 -0.00004 -0.00004 -1.03785 D22 3.14157 0.00000 -0.00004 -0.00004 -0.00008 3.14149 D23 -1.05232 0.00000 -0.00001 -0.00006 -0.00007 -1.05239 D24 1.05226 0.00000 -0.00003 -0.00003 -0.00006 1.05220 D25 -1.05149 0.00000 -0.00004 -0.00005 -0.00009 -1.05157 D26 1.03781 0.00000 -0.00001 -0.00006 -0.00007 1.03774 D27 -3.14079 0.00000 -0.00004 -0.00003 -0.00007 -3.14086 D28 -3.11466 0.00000 0.00013 -0.00009 0.00005 -3.11462 D29 -1.02707 0.00000 0.00016 -0.00011 0.00004 -1.02703 D30 1.07593 0.00000 0.00012 -0.00006 0.00007 1.07600 D31 1.06825 0.00000 0.00015 -0.00007 0.00008 1.06833 D32 -3.12734 0.00000 0.00018 -0.00010 0.00008 -3.12726 D33 -1.02434 0.00000 0.00015 -0.00004 0.00010 -1.02424 D34 -1.00942 0.00000 0.00016 -0.00008 0.00009 -1.00933 D35 1.07817 0.00000 0.00019 -0.00010 0.00009 1.07826 D36 -3.10201 0.00000 0.00016 -0.00004 0.00011 -3.10190 D37 3.14027 0.00000 0.00000 -0.00005 -0.00005 3.14022 D38 1.10483 0.00001 0.00004 -0.00004 0.00000 1.10483 D39 -1.10750 -0.00001 0.00002 -0.00009 -0.00007 -1.10757 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000628 0.000060 NO RMS Displacement 0.000147 0.000040 NO Predicted change in Energy=-5.916516D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675957 -2.929001 -0.008529 2 6 0 -5.188248 -2.927856 -0.008176 3 1 0 -5.536382 -1.894760 0.018862 4 1 0 -5.535320 -3.417985 -0.915030 5 1 0 -5.531850 -3.461889 0.877478 6 6 0 -3.164962 -2.206755 -1.245644 7 1 0 -3.536673 -1.176227 -1.178443 8 1 0 -2.069517 -2.212591 -1.177477 9 6 0 -3.165475 -2.206433 1.210445 10 1 0 -3.530638 -2.722366 2.098251 11 1 0 -2.075068 -2.213852 1.200784 12 1 0 -3.535933 -1.180859 1.200245 13 6 0 -3.170687 -4.354369 -0.007569 14 1 0 -2.080638 -4.338208 0.020030 15 1 0 -3.560099 -4.856123 0.877995 16 1 0 -3.516572 -4.845230 -0.914476 17 8 0 -3.660583 -2.909398 -2.333530 18 1 0 -3.372116 -2.499638 -3.161111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512292 0.000000 3 H 2.128752 1.090511 0.000000 4 H 2.125578 1.087690 1.786720 0.000000 5 H 2.124457 1.089787 1.786934 1.793049 0.000000 6 C 1.520923 2.478911 2.705540 2.682346 3.418357 7 H 2.111946 2.676832 2.438989 3.014873 3.664941 8 H 2.111949 3.406663 3.681222 3.678810 4.215605 9 C 1.506185 2.469231 2.671743 3.406123 2.699401 10 H 2.121871 2.688296 3.005296 3.685445 2.458054 11 H 2.129957 3.415154 3.671437 4.230833 3.689371 12 H 2.129962 2.691175 2.430456 3.671058 3.048107 13 C 1.512274 2.470930 3.412754 2.700332 2.674868 14 H 2.128784 3.412790 4.232329 3.695400 3.662515 15 H 2.124417 2.674768 3.662441 3.030623 2.414889 16 H 2.125577 2.700409 3.695406 2.472322 3.030854 17 O 2.325135 2.782333 3.175195 2.405295 3.757321 18 H 3.196161 3.663701 3.893861 3.250799 4.679805 6 7 8 9 10 6 C 0.000000 7 H 1.097576 0.000000 8 H 1.097579 1.796274 0.000000 9 C 2.456089 2.627908 2.627419 0.000000 10 H 3.403118 3.623163 3.622863 1.089831 0.000000 11 H 2.678233 2.978872 2.378268 1.090475 1.784017 12 H 2.678144 2.378693 2.977987 1.090479 1.784009 13 C 2.478933 3.406682 2.677400 2.469254 2.688397 14 H 2.705695 3.681644 2.439753 2.671783 3.005403 15 H 3.418352 4.215581 3.665387 2.699465 2.458213 16 H 2.682323 3.678542 3.015613 3.406143 3.685550 17 O 1.386666 2.086495 2.086501 3.646787 4.437629 18 H 1.948771 2.389449 2.390389 4.386248 5.266463 11 12 13 14 15 11 H 0.000000 12 H 1.789190 0.000000 13 C 2.691154 3.415170 0.000000 14 H 2.430453 3.671464 1.090518 0.000000 15 H 3.048132 3.689443 1.089781 1.786938 0.000000 16 H 3.671023 4.230843 1.087686 1.786695 1.793033 17 O 3.935609 3.935855 2.781732 3.174425 3.756824 18 H 4.559620 4.559325 3.664072 3.894601 4.680036 16 17 18 16 H 0.000000 17 O 2.404558 0.000000 18 H 3.251160 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): 4.5734022 2.7358480 2.7259666 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 286.0255724047 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= 0.000068 -0.000076 0.000036 Rot= 1.000000 0.000009 0.000008 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219148 A.U. after 7 cycles NFock= 7 Conv=0.44D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000009522 0.000003564 -0.000001347 2 6 0.000008414 -0.000002157 -0.000000545 3 1 -0.000001709 -0.000000546 0.000000516 4 1 -0.000001079 0.000000071 -0.000000057 5 1 -0.000001171 -0.000000732 -0.000000613 6 6 0.000003428 0.000000286 0.000006042 7 1 -0.000000211 -0.000000436 -0.000001049 8 1 -0.000000381 -0.000000301 -0.000001641 9 6 0.000002807 -0.000000582 0.000001593 10 1 -0.000000206 0.000001166 -0.000000080 11 1 -0.000001090 0.000000569 0.000000290 12 1 -0.000001328 0.000000716 -0.000001043 13 6 0.000001789 -0.000005842 0.000000058 14 1 0.000000694 0.000000895 -0.000000249 15 1 0.000000122 0.000002034 0.000001262 16 1 0.000002017 0.000001373 0.000001376 17 8 -0.000000645 -0.000001388 -0.000003796 18 1 -0.000001929 0.000001309 -0.000000716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009522 RMS 0.000002482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004438 RMS 0.000001243 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= -3.78D-09 DEPred=-5.92D-09 R= 6.39D-01 Trust test= 6.39D-01 RLast= 1.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00228 0.00279 0.00301 0.00401 0.01792 Eigenvalues --- 0.04640 0.04821 0.04967 0.05520 0.05744 Eigenvalues --- 0.05821 0.05872 0.05878 0.05901 0.05919 Eigenvalues --- 0.06455 0.10859 0.13351 0.14209 0.14465 Eigenvalues --- 0.15389 0.15664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16143 0.16642 Eigenvalues --- 0.25887 0.27636 0.31073 0.31792 0.33408 Eigenvalues --- 0.33927 0.33950 0.34652 0.34745 0.34756 Eigenvalues --- 0.34780 0.34822 0.34835 0.34846 0.35057 Eigenvalues --- 0.35369 0.48229 0.53906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.40161936D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.67162 0.24090 0.06277 0.02470 Iteration 1 RMS(Cart)= 0.00010187 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 2.85782 0.00000 0.00002 -0.00005 -0.00003 2.85779 R2 2.87413 0.00000 0.00001 -0.00001 -0.00001 2.87412 R3 2.84628 0.00000 0.00000 0.00001 0.00000 2.84628 R4 2.85778 0.00000 -0.00001 0.00002 0.00001 2.85780 R5 2.06077 0.00000 0.00000 0.00001 0.00000 2.06077 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.62042 0.00000 -0.00001 0.00001 0.00001 2.62043 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R16 2.05543 0.00000 0.00000 0.00000 0.00000 2.05543 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91326 0.00000 0.00000 -0.00001 0.00000 1.91325 A2 1.91598 0.00000 -0.00001 0.00001 0.00001 1.91599 A3 1.91222 0.00000 0.00001 -0.00001 0.00000 1.91222 A4 1.89295 0.00000 0.00000 -0.00001 -0.00001 1.89294 A5 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A6 1.91603 0.00000 0.00000 0.00000 0.00000 1.91603 A7 1.89649 0.00000 0.00000 0.00000 0.00000 1.89649 A8 1.89500 0.00000 0.00000 0.00001 0.00000 1.89501 A9 1.89137 0.00000 -0.00001 0.00002 0.00001 1.89138 A10 1.92378 0.00000 0.00001 -0.00001 -0.00001 1.92377 A11 1.92136 0.00000 0.00001 -0.00001 -0.00001 1.92136 A12 1.93494 0.00000 0.00000 0.00000 0.00000 1.93494 A13 1.85697 0.00000 0.00000 -0.00001 -0.00001 1.85696 A14 1.85697 0.00000 0.00000 0.00001 0.00002 1.85698 A15 1.85191 0.00000 0.00001 -0.00002 -0.00001 1.85190 A16 1.91686 0.00000 -0.00001 0.00002 0.00001 1.91687 A17 1.98531 0.00000 0.00000 -0.00001 -0.00001 1.98530 A18 1.98532 0.00000 0.00000 0.00001 0.00001 1.98533 A19 1.89507 0.00000 0.00001 -0.00001 0.00000 1.89507 A20 1.90548 0.00000 0.00000 0.00000 0.00001 1.90548 A21 1.90548 0.00000 0.00000 -0.00001 -0.00001 1.90547 A22 1.91669 0.00000 0.00000 0.00000 0.00000 1.91670 A23 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A24 1.92412 0.00000 -0.00001 0.00001 0.00001 1.92412 A25 1.89654 0.00000 0.00000 -0.00001 -0.00001 1.89654 A26 1.89134 0.00000 0.00000 -0.00001 -0.00001 1.89133 A27 1.89503 0.00000 0.00000 0.00000 0.00000 1.89503 A28 1.92137 0.00000 0.00000 0.00000 0.00000 1.92137 A29 1.92373 0.00000 0.00001 -0.00001 0.00000 1.92373 A30 1.93492 0.00000 -0.00001 0.00003 0.00002 1.93494 A31 1.92827 0.00000 0.00001 -0.00002 -0.00001 1.92826 D1 -1.06818 0.00000 -0.00004 -0.00005 -0.00009 -1.06827 D2 1.02439 0.00000 -0.00003 -0.00006 -0.00009 1.02430 D3 3.12744 0.00000 -0.00004 -0.00004 -0.00008 3.12735 D4 1.00943 0.00000 -0.00004 -0.00005 -0.00010 1.00933 D5 3.10200 0.00000 -0.00004 -0.00006 -0.00010 3.10190 D6 -1.07814 0.00000 -0.00005 -0.00005 -0.00009 -1.07823 D7 3.11474 0.00000 -0.00005 -0.00004 -0.00009 3.11465 D8 -1.07587 0.00000 -0.00004 -0.00006 -0.00009 -1.07596 D9 1.02718 0.00000 -0.00005 -0.00004 -0.00009 1.02709 D10 1.06958 0.00000 0.00009 0.00009 0.00018 1.06976 D11 3.11292 0.00000 0.00008 0.00011 0.00019 3.11311 D12 -1.05034 0.00000 0.00009 0.00012 0.00020 -1.05014 D13 -1.02217 0.00000 0.00010 0.00008 0.00018 -1.02199 D14 1.02116 0.00000 0.00009 0.00010 0.00019 1.02135 D15 3.14109 0.00000 0.00009 0.00011 0.00020 3.14129 D16 -3.11400 0.00000 0.00010 0.00008 0.00018 -3.11382 D17 -1.07067 0.00000 0.00009 0.00010 0.00019 -1.07048 D18 1.04926 0.00000 0.00009 0.00011 0.00020 1.04947 D19 1.05144 0.00000 0.00002 -0.00009 -0.00006 1.05137 D20 3.14074 0.00000 0.00002 -0.00008 -0.00006 3.14069 D21 -1.03785 0.00000 0.00002 -0.00007 -0.00005 -1.03790 D22 3.14149 0.00000 0.00002 -0.00009 -0.00007 3.14142 D23 -1.05239 0.00000 0.00002 -0.00008 -0.00006 -1.05245 D24 1.05220 0.00000 0.00001 -0.00007 -0.00006 1.05214 D25 -1.05157 0.00000 0.00002 -0.00009 -0.00007 -1.05164 D26 1.03774 0.00000 0.00002 -0.00008 -0.00006 1.03767 D27 -3.14086 0.00000 0.00001 -0.00007 -0.00006 -3.14092 D28 -3.11462 0.00000 0.00003 -0.00003 0.00000 -3.11462 D29 -1.02703 0.00000 0.00003 -0.00004 -0.00001 -1.02704 D30 1.07600 0.00000 0.00002 -0.00001 0.00001 1.07600 D31 1.06833 0.00000 0.00002 -0.00002 0.00000 1.06833 D32 -3.12726 0.00000 0.00003 -0.00003 -0.00001 -3.12727 D33 -1.02424 0.00000 0.00001 0.00000 0.00001 -1.02423 D34 -1.00933 0.00000 0.00002 -0.00001 0.00001 -1.00932 D35 1.07826 0.00000 0.00003 -0.00003 0.00000 1.07826 D36 -3.10190 0.00000 0.00001 0.00000 0.00002 -3.10188 D37 3.14022 0.00000 0.00002 -0.00009 -0.00008 3.14014 D38 1.10483 0.00000 0.00001 -0.00006 -0.00005 1.10478 D39 -1.10757 0.00000 0.00003 -0.00009 -0.00006 -1.10763 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000405 0.000060 NO RMS Displacement 0.000102 0.000040 NO Predicted change in Energy=-1.500370D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675943 -2.929013 -0.008527 2 6 0 -5.188221 -2.927885 -0.008217 3 1 0 -5.536367 -1.894794 0.018882 4 1 0 -5.535267 -3.417950 -0.915117 5 1 0 -5.531850 -3.461981 0.877389 6 6 0 -3.164930 -2.206783 -1.245639 7 1 0 -3.536508 -1.176213 -1.178364 8 1 0 -2.069481 -2.212769 -1.177561 9 6 0 -3.165493 -2.206409 1.210441 10 1 0 -3.530725 -2.722283 2.098252 11 1 0 -2.075087 -2.213865 1.200839 12 1 0 -3.535922 -1.180824 1.200164 13 6 0 -3.170655 -4.354382 -0.007525 14 1 0 -2.080607 -4.338201 0.020102 15 1 0 -3.560086 -4.856111 0.878045 16 1 0 -3.516503 -4.845264 -0.914433 17 8 0 -3.660742 -2.909306 -2.333521 18 1 0 -3.372330 -2.499507 -3.161102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512278 0.000000 3 H 2.128741 1.090513 0.000000 4 H 2.125570 1.087691 1.786718 0.000000 5 H 2.124451 1.089787 1.786933 1.793049 0.000000 6 C 1.520919 2.478892 2.705562 2.682288 3.418344 7 H 2.111935 2.676893 2.439097 3.014917 3.665003 8 H 2.111958 3.406655 3.681288 3.678724 4.215608 9 C 1.506187 2.469227 2.671696 3.406121 2.699450 10 H 2.121873 2.688266 3.005181 3.685449 2.458081 11 H 2.129964 3.415149 3.671415 4.230832 3.689394 12 H 2.129954 2.691189 2.430424 3.671039 3.048211 13 C 1.512281 2.470924 3.412750 2.700373 2.674826 14 H 2.128786 3.412778 4.232318 3.695426 3.662483 15 H 2.124415 2.674760 3.662410 3.030689 2.414841 16 H 2.125583 2.700410 3.695430 2.472374 3.030796 17 O 2.325127 2.782189 3.175060 2.405085 3.757185 18 H 3.196151 3.663558 3.893718 3.250583 4.679668 6 7 8 9 10 6 C 0.000000 7 H 1.097575 0.000000 8 H 1.097579 1.796278 0.000000 9 C 2.456080 2.627802 2.627515 0.000000 10 H 3.403109 3.623062 3.622953 1.089830 0.000000 11 H 2.678258 2.978772 2.378407 1.090474 1.784018 12 H 2.678092 2.378533 2.978075 1.090480 1.784008 13 C 2.478939 3.406680 2.677326 2.469262 2.688437 14 H 2.705698 3.681594 2.439669 2.671782 3.005452 15 H 3.418350 4.215569 3.665334 2.699465 2.458249 16 H 2.682328 3.678586 3.015483 3.406149 3.685583 17 O 1.386670 2.086488 2.086509 3.646779 4.437622 18 H 1.948769 2.389416 2.390412 4.386237 5.266452 11 12 13 14 15 11 H 0.000000 12 H 1.789193 0.000000 13 C 2.691138 3.415172 0.000000 14 H 2.430426 3.671446 1.090518 0.000000 15 H 3.048094 3.689455 1.089781 1.786940 0.000000 16 H 3.671010 4.230841 1.087684 1.786691 1.793041 17 O 3.935688 3.935754 2.781849 3.174604 3.756905 18 H 4.559711 4.559202 3.664189 3.894792 4.680122 16 17 18 16 H 0.000000 17 O 2.404693 0.000000 18 H 3.251289 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): 4.5734068 2.7358650 2.7259792 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 286.0259855910 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= -0.000041 0.000041 -0.000058 Rot= 1.000000 -0.000003 -0.000007 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219149 A.U. after 6 cycles NFock= 6 Conv=0.95D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001352 0.000000649 -0.000000101 2 6 0.000000589 -0.000000204 0.000000315 3 1 -0.000001784 -0.000001280 0.000000059 4 1 -0.000000758 0.000000059 0.000001559 5 1 -0.000000405 -0.000000286 -0.000000097 6 6 -0.000002256 0.000000270 0.000003017 7 1 0.000000651 0.000000645 -0.000001619 8 1 -0.000000618 -0.000000232 -0.000000683 9 6 0.000000389 -0.000001071 0.000001248 10 1 0.000000307 0.000000579 0.000000307 11 1 -0.000000618 0.000000738 -0.000000418 12 1 -0.000000606 0.000000314 0.000000183 13 6 0.000003140 -0.000000387 0.000000970 14 1 0.000000321 0.000000512 0.000000303 15 1 0.000000146 0.000000382 0.000000249 16 1 -0.000000088 0.000000590 0.000000073 17 8 0.000004907 -0.000001637 -0.000004542 18 1 -0.000001965 0.000000359 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005957 RMS 0.000001246 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= -8.94D-10 DEPred=-1.50D-09 R= 5.96D-01 Trust test= 5.96D-01 RLast= 6.71D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00227 0.00270 0.00309 0.00582 0.01423 Eigenvalues --- 0.04666 0.04895 0.04957 0.05707 0.05801 Eigenvalues --- 0.05855 0.05877 0.05894 0.05902 0.06409 Eigenvalues --- 0.06558 0.10936 0.13335 0.14224 0.14627 Eigenvalues --- 0.15083 0.15687 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16113 0.16240 0.16852 Eigenvalues --- 0.26352 0.28206 0.31073 0.32026 0.33906 Eigenvalues --- 0.33943 0.34652 0.34671 0.34741 0.34759 Eigenvalues --- 0.34813 0.34827 0.34837 0.34918 0.35182 Eigenvalues --- 0.37105 0.48974 0.53908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.89710689D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73088 0.27677 0.02572 -0.01819 -0.01518 Iteration 1 RMS(Cart)= 0.00003862 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 2.85779 0.00000 0.00001 -0.00002 -0.00001 2.85778 R2 2.87412 0.00000 0.00000 0.00000 0.00000 2.87413 R3 2.84628 0.00000 0.00000 0.00000 0.00000 2.84629 R4 2.85780 0.00000 0.00000 0.00001 0.00001 2.85780 R5 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.62043 0.00000 0.00000 0.00001 0.00001 2.62044 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R16 2.05543 0.00000 0.00000 0.00000 0.00000 2.05542 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91325 0.00000 0.00000 0.00001 0.00001 1.91327 A2 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A3 1.91222 0.00000 0.00000 0.00000 0.00000 1.91222 A4 1.89294 0.00000 0.00001 -0.00001 0.00000 1.89294 A5 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A6 1.91603 0.00000 -0.00001 0.00000 -0.00001 1.91602 A7 1.89649 0.00000 0.00001 0.00000 0.00001 1.89649 A8 1.89501 0.00000 0.00000 0.00001 0.00001 1.89502 A9 1.89138 0.00000 0.00000 0.00000 0.00000 1.89138 A10 1.92377 0.00000 -0.00001 0.00000 -0.00001 1.92376 A11 1.92136 0.00000 0.00000 0.00000 -0.00001 1.92135 A12 1.93494 0.00000 0.00000 0.00000 -0.00001 1.93493 A13 1.85696 0.00000 0.00001 0.00000 0.00001 1.85696 A14 1.85698 0.00000 -0.00001 0.00001 0.00000 1.85699 A15 1.85190 0.00001 0.00000 0.00001 0.00002 1.85192 A16 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A17 1.98530 0.00000 0.00000 -0.00001 0.00000 1.98530 A18 1.98533 0.00000 0.00000 -0.00001 -0.00002 1.98531 A19 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A20 1.90548 0.00000 -0.00001 0.00001 0.00000 1.90548 A21 1.90547 0.00000 0.00001 -0.00001 0.00000 1.90546 A22 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A23 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A25 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A26 1.89133 0.00000 0.00000 -0.00001 -0.00001 1.89133 A27 1.89503 0.00000 0.00000 -0.00001 -0.00001 1.89502 A28 1.92137 0.00000 0.00000 0.00001 0.00000 1.92137 A29 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A30 1.93494 0.00000 0.00000 0.00001 0.00001 1.93495 A31 1.92826 0.00000 0.00000 0.00000 0.00000 1.92827 D1 -1.06827 0.00000 0.00001 -0.00004 -0.00004 -1.06831 D2 1.02430 0.00000 0.00000 -0.00004 -0.00004 1.02426 D3 3.12735 0.00000 0.00000 -0.00004 -0.00004 3.12732 D4 1.00933 0.00000 0.00002 -0.00005 -0.00003 1.00930 D5 3.10190 0.00000 0.00002 -0.00005 -0.00003 3.10187 D6 -1.07823 0.00000 0.00002 -0.00005 -0.00003 -1.07826 D7 3.11465 0.00000 0.00001 -0.00005 -0.00004 3.11461 D8 -1.07596 0.00000 0.00001 -0.00005 -0.00004 -1.07600 D9 1.02709 0.00000 0.00001 -0.00005 -0.00004 1.02705 D10 1.06976 0.00000 -0.00004 -0.00004 -0.00008 1.06968 D11 3.11311 0.00000 -0.00004 -0.00003 -0.00008 3.11303 D12 -1.05014 0.00000 -0.00005 -0.00004 -0.00009 -1.05022 D13 -1.02199 0.00000 -0.00005 -0.00004 -0.00009 -1.02208 D14 1.02135 0.00000 -0.00005 -0.00003 -0.00008 1.02127 D15 3.14129 0.00000 -0.00006 -0.00004 -0.00009 3.14120 D16 -3.11382 0.00000 -0.00004 -0.00003 -0.00007 -3.11389 D17 -1.07048 0.00000 -0.00005 -0.00002 -0.00007 -1.07054 D18 1.04947 0.00000 -0.00005 -0.00003 -0.00008 1.04939 D19 1.05137 0.00000 0.00002 -0.00003 -0.00001 1.05136 D20 3.14069 0.00000 0.00001 -0.00002 0.00000 3.14068 D21 -1.03790 0.00000 0.00002 -0.00002 0.00000 -1.03791 D22 3.14142 0.00000 0.00003 -0.00002 0.00001 3.14142 D23 -1.05245 0.00000 0.00002 -0.00001 0.00001 -1.05244 D24 1.05214 0.00000 0.00003 -0.00001 0.00001 1.05215 D25 -1.05164 0.00000 0.00003 -0.00003 0.00000 -1.05165 D26 1.03767 0.00000 0.00002 -0.00002 0.00000 1.03767 D27 -3.14092 0.00000 0.00002 -0.00002 0.00000 -3.14092 D28 -3.11462 0.00000 -0.00001 0.00002 0.00001 -3.11461 D29 -1.02704 0.00000 -0.00001 0.00002 0.00001 -1.02702 D30 1.07600 0.00000 -0.00001 0.00002 0.00001 1.07602 D31 1.06833 0.00000 -0.00001 0.00000 0.00000 1.06833 D32 -3.12727 0.00000 -0.00001 0.00001 0.00000 -3.12727 D33 -1.02423 0.00000 -0.00001 0.00001 0.00000 -1.02423 D34 -1.00932 0.00000 -0.00001 0.00002 0.00001 -1.00931 D35 1.07826 0.00000 -0.00001 0.00002 0.00001 1.07827 D36 -3.10188 0.00000 -0.00001 0.00002 0.00001 -3.10187 D37 3.14014 0.00000 0.00002 -0.00009 -0.00007 3.14008 D38 1.10478 0.00000 0.00001 -0.00009 -0.00008 1.10470 D39 -1.10763 0.00000 0.00001 -0.00008 -0.00006 -1.10770 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000168 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-5.081627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675955 -2.929010 -0.008530 2 6 0 -5.188228 -2.927879 -0.008198 3 1 0 -5.536380 -1.894790 0.018948 4 1 0 -5.535298 -3.417906 -0.915108 5 1 0 -5.531850 -3.462006 0.877392 6 6 0 -3.164937 -2.206782 -1.245644 7 1 0 -3.536572 -1.176230 -1.178414 8 1 0 -2.069490 -2.212706 -1.177529 9 6 0 -3.165484 -2.206414 1.210437 10 1 0 -3.530709 -2.722286 2.098253 11 1 0 -2.075079 -2.213877 1.200822 12 1 0 -3.535909 -1.180828 1.200165 13 6 0 -3.170666 -4.354383 -0.007529 14 1 0 -2.080618 -4.338202 0.020095 15 1 0 -3.560097 -4.856106 0.878045 16 1 0 -3.516517 -4.845259 -0.914438 17 8 0 -3.660653 -2.909355 -2.333543 18 1 0 -3.372277 -2.499516 -3.161117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512273 0.000000 3 H 2.128743 1.090513 0.000000 4 H 2.125573 1.087690 1.786713 0.000000 5 H 2.124450 1.089787 1.786928 1.793045 0.000000 6 C 1.520922 2.478903 2.705601 2.682291 3.418354 7 H 2.111941 2.676873 2.439106 3.014854 3.665002 8 H 2.111961 3.406660 3.681298 3.678749 4.215612 9 C 1.506189 2.469226 2.671685 3.406123 2.699466 10 H 2.121877 2.688265 3.005157 3.685458 2.458099 11 H 2.129965 3.415146 3.671409 4.230834 3.689404 12 H 2.129953 2.691187 2.430412 3.671029 3.048235 13 C 1.512285 2.470925 3.412756 2.700402 2.674810 14 H 2.128789 3.412778 4.232323 3.695452 3.662469 15 H 2.124414 2.674751 3.662394 3.030715 2.414813 16 H 2.125582 2.700414 3.695446 2.472411 3.030777 17 O 2.325146 2.782275 3.175202 2.405176 3.757246 18 H 3.196169 3.663615 3.893823 3.250640 4.679711 6 7 8 9 10 6 C 0.000000 7 H 1.097574 0.000000 8 H 1.097578 1.796277 0.000000 9 C 2.456081 2.627849 2.627475 0.000000 10 H 3.403112 3.623101 3.622924 1.089830 0.000000 11 H 2.678252 2.978831 2.378358 1.090473 1.784018 12 H 2.678094 2.378584 2.978018 1.090480 1.784007 13 C 2.478941 3.406687 2.677362 2.469259 2.688436 14 H 2.705697 3.681616 2.439705 2.671773 3.005443 15 H 3.418350 4.215573 3.665358 2.699457 2.458243 16 H 2.682325 3.678567 3.015533 3.406145 3.685583 17 O 1.386675 2.086489 2.086501 3.646794 4.437644 18 H 1.948775 2.389391 2.390426 4.386247 5.266469 11 12 13 14 15 11 H 0.000000 12 H 1.789194 0.000000 13 C 2.691132 3.415169 0.000000 14 H 2.430412 3.671437 1.090519 0.000000 15 H 3.048087 3.689446 1.089781 1.786942 0.000000 16 H 3.671000 4.230837 1.087684 1.786691 1.793045 17 O 3.935666 3.935792 2.781822 3.174544 3.756893 18 H 4.559696 4.559222 3.664191 3.894774 4.680130 16 17 18 16 H 0.000000 17 O 2.404653 0.000000 18 H 3.251289 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): 4.5734000 2.7358409 2.7259548 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 286.0253658832 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= 0.000022 -0.000021 0.000024 Rot= 1.000000 0.000003 0.000004 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219150 A.U. after 6 cycles NFock= 6 Conv=0.46D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002482 -0.000000821 -0.000000433 2 6 -0.000001840 0.000001213 0.000000124 3 1 -0.000000630 -0.000001200 -0.000000035 4 1 0.000000232 -0.000001114 0.000000149 5 1 -0.000000051 -0.000000578 -0.000000143 6 6 -0.000002008 -0.000000007 -0.000001160 7 1 0.000000426 0.000000600 -0.000000676 8 1 -0.000000282 -0.000000270 0.000000759 9 6 -0.000001058 0.000000267 0.000000164 10 1 0.000000000 0.000000229 0.000000068 11 1 -0.000000381 0.000000746 -0.000000361 12 1 -0.000000133 0.000000455 0.000000386 13 6 0.000002198 0.000001321 0.000000452 14 1 0.000000081 0.000000530 0.000000179 15 1 0.000000361 -0.000000157 0.000000031 16 1 -0.000000127 -0.000000384 0.000000218 17 8 0.000002828 -0.000001529 0.000000106 18 1 -0.000002097 0.000000699 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 RMS 0.000000940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002308 RMS 0.000000456 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= -6.48D-10 DEPred=-5.08D-10 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.03D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00208 0.00280 0.00323 0.00549 0.00790 Eigenvalues --- 0.04710 0.04955 0.05098 0.05755 0.05842 Eigenvalues --- 0.05871 0.05887 0.05901 0.05997 0.06314 Eigenvalues --- 0.06495 0.11125 0.13521 0.14554 0.14675 Eigenvalues --- 0.15265 0.15938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16089 0.16237 0.16386 0.17249 Eigenvalues --- 0.27144 0.29394 0.31318 0.31998 0.33905 Eigenvalues --- 0.33948 0.34632 0.34693 0.34755 0.34770 Eigenvalues --- 0.34822 0.34834 0.34840 0.34914 0.35171 Eigenvalues --- 0.37520 0.50263 0.54104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.43149128D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.38030 -0.29956 -0.07608 -0.00352 -0.00113 Iteration 1 RMS(Cart)= 0.00002675 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 2.85778 0.00000 -0.00001 -0.00001 -0.00001 2.85777 R2 2.87413 0.00000 0.00000 0.00000 0.00000 2.87412 R3 2.84629 0.00000 0.00000 0.00000 0.00001 2.84629 R4 2.85780 0.00000 0.00000 0.00001 0.00001 2.85782 R5 2.06077 0.00000 0.00000 0.00000 0.00000 2.06077 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07412 0.00000 0.00000 0.00000 0.00000 2.07411 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.62044 0.00000 0.00000 0.00000 0.00001 2.62044 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06069 R13 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05939 0.00000 0.00000 0.00000 0.00000 2.05939 R16 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91327 0.00000 0.00000 0.00000 0.00001 1.91327 A2 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A3 1.91222 0.00000 0.00000 0.00000 0.00000 1.91222 A4 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A5 1.91330 0.00000 0.00000 -0.00001 -0.00001 1.91329 A6 1.91602 0.00000 0.00000 0.00000 -0.00001 1.91601 A7 1.89649 0.00000 0.00000 0.00001 0.00001 1.89651 A8 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A9 1.89138 0.00000 0.00000 0.00001 0.00001 1.89139 A10 1.92376 0.00000 0.00000 0.00000 -0.00001 1.92376 A11 1.92135 0.00000 0.00000 -0.00001 -0.00001 1.92134 A12 1.93493 0.00000 0.00000 -0.00001 -0.00001 1.93492 A13 1.85696 0.00000 0.00000 0.00001 0.00001 1.85697 A14 1.85699 0.00000 0.00000 0.00000 0.00000 1.85698 A15 1.85192 0.00000 0.00001 0.00000 0.00000 1.85192 A16 1.91687 0.00000 0.00000 0.00000 0.00000 1.91687 A17 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A18 1.98531 0.00000 -0.00001 0.00000 -0.00001 1.98530 A19 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A20 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A21 1.90546 0.00000 0.00000 0.00000 0.00000 1.90546 A22 1.91670 0.00000 0.00000 0.00000 0.00000 1.91670 A23 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A24 1.92412 0.00000 0.00000 0.00000 0.00000 1.92413 A25 1.89654 0.00000 0.00000 0.00000 0.00000 1.89654 A26 1.89133 0.00000 0.00000 0.00000 -0.00001 1.89132 A27 1.89502 0.00000 0.00000 0.00000 -0.00001 1.89502 A28 1.92137 0.00000 0.00000 0.00000 0.00001 1.92138 A29 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A30 1.93495 0.00000 0.00000 0.00000 0.00001 1.93495 A31 1.92827 0.00000 0.00000 0.00000 0.00000 1.92826 D1 -1.06831 0.00000 -0.00002 -0.00001 -0.00003 -1.06834 D2 1.02426 0.00000 -0.00002 -0.00001 -0.00003 1.02423 D3 3.12732 0.00000 -0.00002 -0.00001 -0.00003 3.12728 D4 1.00930 0.00000 -0.00002 -0.00001 -0.00003 1.00927 D5 3.10187 0.00000 -0.00002 0.00000 -0.00002 3.10185 D6 -1.07826 0.00000 -0.00002 -0.00001 -0.00003 -1.07829 D7 3.11461 0.00000 -0.00002 -0.00001 -0.00003 3.11458 D8 -1.07600 0.00000 -0.00002 0.00000 -0.00003 -1.07603 D9 1.02705 0.00000 -0.00002 -0.00001 -0.00003 1.02702 D10 1.06968 0.00000 -0.00002 -0.00001 -0.00003 1.06965 D11 3.11303 0.00000 -0.00002 0.00000 -0.00002 3.11301 D12 -1.05022 0.00000 -0.00002 -0.00001 -0.00003 -1.05025 D13 -1.02208 0.00000 -0.00002 -0.00001 -0.00003 -1.02212 D14 1.02127 0.00000 -0.00002 -0.00001 -0.00003 1.02124 D15 3.14120 0.00000 -0.00002 -0.00002 -0.00004 3.14116 D16 -3.11389 0.00000 -0.00001 -0.00001 -0.00002 -3.11392 D17 -1.07054 0.00000 -0.00001 0.00000 -0.00002 -1.07056 D18 1.04939 0.00000 -0.00002 -0.00001 -0.00003 1.04936 D19 1.05136 0.00000 -0.00001 0.00000 -0.00001 1.05135 D20 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14067 D21 -1.03791 0.00000 -0.00001 0.00000 -0.00001 -1.03792 D22 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D23 -1.05244 0.00000 0.00000 0.00000 0.00000 -1.05244 D24 1.05215 0.00000 0.00000 0.00000 0.00000 1.05215 D25 -1.05165 0.00000 -0.00001 0.00000 -0.00001 -1.05166 D26 1.03767 0.00000 -0.00001 -0.00001 -0.00001 1.03766 D27 -3.14092 0.00000 -0.00001 -0.00001 -0.00001 -3.14093 D28 -3.11461 0.00000 0.00000 -0.00004 -0.00003 -3.11464 D29 -1.02702 0.00000 0.00000 -0.00003 -0.00003 -1.02706 D30 1.07602 0.00000 0.00001 -0.00004 -0.00003 1.07599 D31 1.06833 0.00000 0.00000 -0.00004 -0.00004 1.06829 D32 -3.12727 0.00000 0.00000 -0.00003 -0.00004 -3.12731 D33 -1.02423 0.00000 0.00000 -0.00004 -0.00004 -1.02427 D34 -1.00931 0.00000 0.00000 -0.00003 -0.00003 -1.00934 D35 1.07827 0.00000 0.00000 -0.00003 -0.00003 1.07824 D36 -3.10187 0.00000 0.00000 -0.00003 -0.00003 -3.10190 D37 3.14008 0.00000 -0.00003 -0.00013 -0.00016 3.13991 D38 1.10470 0.00000 -0.00004 -0.00014 -0.00017 1.10452 D39 -1.10770 0.00000 -0.00003 -0.00014 -0.00017 -1.10787 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000107 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-3.228195D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675958 -2.929009 -0.008530 2 6 0 -5.188224 -2.927878 -0.008204 3 1 0 -5.536390 -1.894793 0.018969 4 1 0 -5.535296 -3.417882 -0.915126 5 1 0 -5.531858 -3.462027 0.877368 6 6 0 -3.164925 -2.206791 -1.245642 7 1 0 -3.536575 -1.176243 -1.178443 8 1 0 -2.069481 -2.212701 -1.177505 9 6 0 -3.165484 -2.206413 1.210440 10 1 0 -3.530719 -2.722278 2.098255 11 1 0 -2.075080 -2.213890 1.200827 12 1 0 -3.535898 -1.180823 1.200166 13 6 0 -3.170665 -4.354386 -0.007523 14 1 0 -2.080616 -4.338202 0.020070 15 1 0 -3.560074 -4.856091 0.878069 16 1 0 -3.516542 -4.845269 -0.914418 17 8 0 -3.660601 -2.909392 -2.333546 18 1 0 -3.372333 -2.499472 -3.161119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512267 0.000000 3 H 2.128748 1.090514 0.000000 4 H 2.125571 1.087690 1.786710 0.000000 5 H 2.124450 1.089788 1.786923 1.793040 0.000000 6 C 1.520921 2.478903 2.705629 2.682283 3.418357 7 H 2.111945 2.676870 2.439133 3.014825 3.665013 8 H 2.111958 3.406656 3.681314 3.678747 4.215611 9 C 1.506193 2.469227 2.671686 3.406126 2.699487 10 H 2.121881 2.688264 3.005142 3.685466 2.458119 11 H 2.129965 3.415143 3.671414 4.230833 3.689415 12 H 2.129957 2.691197 2.430421 3.671033 3.048270 13 C 1.512291 2.470926 3.412764 2.700419 2.674803 14 H 2.128793 3.412777 4.232331 3.695456 3.662474 15 H 2.124413 2.674763 3.662398 3.030758 2.414817 16 H 2.125582 2.700396 3.695444 2.472409 3.030735 17 O 2.325150 2.782300 3.175267 2.405194 3.757257 18 H 3.196170 3.663587 3.893807 3.250595 4.679683 6 7 8 9 10 6 C 0.000000 7 H 1.097574 0.000000 8 H 1.097577 1.796278 0.000000 9 C 2.456082 2.627874 2.627460 0.000000 10 H 3.403114 3.623122 3.622912 1.089830 0.000000 11 H 2.678250 2.978860 2.378339 1.090472 1.784018 12 H 2.678098 2.378613 2.977998 1.090481 1.784006 13 C 2.478939 3.406691 2.677364 2.469261 2.688442 14 H 2.705673 3.681608 2.439685 2.671787 3.005473 15 H 3.418345 4.215576 3.665346 2.699438 2.458225 16 H 2.682334 3.678569 3.015562 3.406145 3.685579 17 O 1.386679 2.086493 2.086498 3.646801 4.437651 18 H 1.948777 2.389334 2.390479 4.386251 5.266474 11 12 13 14 15 11 H 0.000000 12 H 1.789195 0.000000 13 C 2.691123 3.415174 0.000000 14 H 2.430416 3.671446 1.090518 0.000000 15 H 3.048050 3.689434 1.089780 1.786944 0.000000 16 H 3.670999 4.230840 1.087683 1.786692 1.793048 17 O 3.935657 3.935813 2.781804 3.174486 3.756889 18 H 4.559715 4.559210 3.664225 3.894794 4.680165 16 17 18 16 H 0.000000 17 O 2.404642 0.000000 18 H 3.251342 0.967476 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): 4.5733977 2.7358344 2.7259498 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 286.0251701052 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= 0.000015 -0.000013 0.000022 Rot= 1.000000 0.000003 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219150 A.U. after 6 cycles NFock= 6 Conv=0.56D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005811 -0.000001537 0.000000981 2 6 -0.000005587 0.000001015 0.000000130 3 1 0.000000756 -0.000000888 -0.000000144 4 1 0.000000929 -0.000001378 -0.000000253 5 1 0.000000719 -0.000000761 0.000000165 6 6 -0.000002986 -0.000001042 -0.000004054 7 1 0.000000384 0.000000448 -0.000000309 8 1 0.000000229 0.000000101 0.000001175 9 6 -0.000002362 0.000000332 -0.000000959 10 1 -0.000000042 -0.000000011 -0.000000084 11 1 0.000000200 0.000000839 -0.000000166 12 1 -0.000000038 0.000000217 0.000000047 13 6 0.000000259 0.000003629 0.000000147 14 1 0.000000134 0.000000455 0.000000326 15 1 0.000000483 -0.000000744 -0.000000080 16 1 0.000000209 -0.000001064 0.000000397 17 8 0.000003184 -0.000000453 0.000002395 18 1 -0.000002281 0.000000840 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005811 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003202 RMS 0.000000707 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= -5.77D-10 DEPred=-3.23D-10 R= 1.79D+00 Trust test= 1.79D+00 RLast= 3.38D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00268 0.00299 0.00341 0.00615 Eigenvalues --- 0.04709 0.04996 0.05246 0.05713 0.05831 Eigenvalues --- 0.05879 0.05894 0.05906 0.05963 0.06409 Eigenvalues --- 0.06702 0.11193 0.13540 0.14507 0.14686 Eigenvalues --- 0.15839 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16092 0.16109 0.16238 0.16675 0.21122 Eigenvalues --- 0.27307 0.31188 0.31583 0.33516 0.33904 Eigenvalues --- 0.34278 0.34614 0.34753 0.34764 0.34796 Eigenvalues --- 0.34830 0.34835 0.34895 0.35142 0.35659 Eigenvalues --- 0.38902 0.53827 0.65909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16876221D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.78524 -0.83060 -0.61526 -0.28494 -0.05444 Iteration 1 RMS(Cart)= 0.00011879 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85777 0.00000 -0.00004 -0.00001 -0.00005 2.85772 R2 2.87412 0.00000 0.00000 0.00000 -0.00001 2.87412 R3 2.84629 0.00000 0.00002 0.00000 0.00002 2.84631 R4 2.85782 0.00000 0.00003 0.00001 0.00004 2.85786 R5 2.06077 0.00000 0.00000 0.00000 0.00000 2.06078 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R10 2.62044 0.00000 0.00002 0.00000 0.00003 2.62047 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.06069 0.00000 -0.00001 0.00000 -0.00001 2.06069 R13 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R14 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R15 2.05939 0.00000 0.00000 0.00000 0.00000 2.05938 R16 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.91327 0.00000 0.00002 0.00001 0.00003 1.91330 A2 1.91599 0.00000 0.00001 0.00000 0.00001 1.91601 A3 1.91222 0.00000 0.00000 0.00000 0.00001 1.91223 A4 1.89294 0.00000 -0.00001 0.00000 -0.00001 1.89293 A5 1.91329 0.00000 -0.00001 -0.00001 -0.00002 1.91327 A6 1.91601 0.00000 -0.00002 0.00000 -0.00002 1.91599 A7 1.89651 0.00000 0.00003 0.00001 0.00003 1.89654 A8 1.89502 0.00000 0.00002 0.00000 0.00002 1.89504 A9 1.89139 0.00000 0.00002 0.00001 0.00003 1.89142 A10 1.92376 0.00000 -0.00002 0.00000 -0.00002 1.92374 A11 1.92134 0.00000 -0.00003 0.00000 -0.00003 1.92131 A12 1.93492 0.00000 -0.00002 -0.00001 -0.00003 1.93490 A13 1.85697 0.00000 0.00002 0.00001 0.00002 1.85699 A14 1.85698 0.00000 0.00000 0.00000 0.00000 1.85698 A15 1.85192 0.00000 0.00001 0.00000 0.00001 1.85193 A16 1.91687 0.00000 0.00001 0.00000 0.00001 1.91688 A17 1.98530 0.00000 -0.00001 0.00000 -0.00001 1.98529 A18 1.98530 0.00000 -0.00003 -0.00001 -0.00003 1.98527 A19 1.89507 0.00000 0.00000 0.00000 0.00000 1.89507 A20 1.90548 0.00000 0.00000 0.00000 -0.00001 1.90548 A21 1.90546 0.00000 -0.00001 0.00000 -0.00001 1.90546 A22 1.91670 0.00000 0.00001 0.00000 0.00001 1.91671 A23 1.91667 0.00000 -0.00001 0.00000 -0.00001 1.91666 A24 1.92413 0.00000 0.00001 0.00000 0.00001 1.92413 A25 1.89654 0.00000 -0.00001 0.00000 -0.00001 1.89653 A26 1.89132 0.00000 -0.00002 0.00000 -0.00003 1.89129 A27 1.89502 0.00000 -0.00002 0.00000 -0.00002 1.89500 A28 1.92138 0.00000 0.00001 0.00001 0.00002 1.92140 A29 1.92373 0.00000 0.00000 0.00000 0.00001 1.92374 A30 1.93495 0.00000 0.00003 0.00000 0.00002 1.93498 A31 1.92826 0.00000 -0.00001 0.00000 -0.00001 1.92826 D1 -1.06834 0.00000 -0.00012 -0.00002 -0.00014 -1.06848 D2 1.02423 0.00000 -0.00012 -0.00001 -0.00013 1.02411 D3 3.12728 0.00000 -0.00012 -0.00002 -0.00013 3.12715 D4 1.00927 0.00000 -0.00011 -0.00001 -0.00012 1.00915 D5 3.10185 0.00000 -0.00010 -0.00001 -0.00011 3.10174 D6 -1.07829 0.00000 -0.00010 -0.00001 -0.00012 -1.07841 D7 3.11458 0.00000 -0.00012 -0.00001 -0.00013 3.11445 D8 -1.07603 0.00000 -0.00012 -0.00001 -0.00013 -1.07616 D9 1.02702 0.00000 -0.00012 -0.00002 -0.00013 1.02688 D10 1.06965 0.00000 -0.00008 -0.00003 -0.00011 1.06954 D11 3.11301 0.00000 -0.00006 -0.00003 -0.00009 3.11292 D12 -1.05025 0.00000 -0.00009 -0.00004 -0.00012 -1.05038 D13 -1.02212 0.00000 -0.00010 -0.00004 -0.00014 -1.02226 D14 1.02124 0.00000 -0.00008 -0.00003 -0.00012 1.02112 D15 3.14116 0.00000 -0.00011 -0.00004 -0.00015 3.14101 D16 -3.11392 0.00000 -0.00007 -0.00003 -0.00010 -3.11401 D17 -1.07056 0.00000 -0.00005 -0.00002 -0.00007 -1.07064 D18 1.04936 0.00000 -0.00007 -0.00003 -0.00011 1.04925 D19 1.05135 0.00000 -0.00005 -0.00001 -0.00007 1.05129 D20 3.14067 0.00000 -0.00004 -0.00001 -0.00006 3.14062 D21 -1.03792 0.00000 -0.00004 -0.00002 -0.00006 -1.03798 D22 3.14142 0.00000 -0.00002 -0.00001 -0.00003 3.14140 D23 -1.05244 0.00000 -0.00001 0.00000 -0.00002 -1.05246 D24 1.05215 0.00000 -0.00001 -0.00001 -0.00002 1.05213 D25 -1.05166 0.00000 -0.00005 -0.00001 -0.00007 -1.05173 D26 1.03766 0.00000 -0.00005 -0.00001 -0.00006 1.03760 D27 -3.14093 0.00000 -0.00004 -0.00001 -0.00006 -3.14099 D28 -3.11464 0.00000 -0.00005 -0.00004 -0.00008 -3.11473 D29 -1.02706 0.00000 -0.00005 -0.00003 -0.00008 -1.02713 D30 1.07599 0.00000 -0.00004 -0.00004 -0.00007 1.07591 D31 1.06829 0.00000 -0.00007 -0.00004 -0.00011 1.06818 D32 -3.12731 0.00000 -0.00007 -0.00004 -0.00011 -3.12742 D33 -1.02427 0.00000 -0.00006 -0.00004 -0.00010 -1.02437 D34 -1.00934 0.00000 -0.00004 -0.00004 -0.00008 -1.00942 D35 1.07824 0.00000 -0.00004 -0.00003 -0.00007 1.07817 D36 -3.10190 0.00000 -0.00003 -0.00004 -0.00007 -3.10197 D37 3.13991 0.00000 -0.00039 -0.00040 -0.00079 3.13912 D38 1.10452 0.00000 -0.00041 -0.00041 -0.00082 1.10370 D39 -1.10787 0.00000 -0.00039 -0.00041 -0.00080 -1.10867 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000585 0.000060 NO RMS Displacement 0.000119 0.000040 NO Predicted change in Energy=-1.450770D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675963 -2.929011 -0.008534 2 6 0 -5.188203 -2.927876 -0.008228 3 1 0 -5.536403 -1.894804 0.019055 4 1 0 -5.535282 -3.417782 -0.915200 5 1 0 -5.531877 -3.462119 0.877273 6 6 0 -3.164870 -2.206833 -1.245639 7 1 0 -3.536588 -1.176304 -1.178560 8 1 0 -2.069433 -2.212681 -1.177412 9 6 0 -3.165483 -2.206407 1.210444 10 1 0 -3.530780 -2.722223 2.098261 11 1 0 -2.075083 -2.213948 1.200859 12 1 0 -3.535844 -1.180796 1.200127 13 6 0 -3.170657 -4.354407 -0.007489 14 1 0 -2.080609 -4.338207 0.020033 15 1 0 -3.560025 -4.856047 0.878157 16 1 0 -3.516592 -4.845317 -0.914345 17 8 0 -3.660382 -2.909545 -2.333566 18 1 0 -3.372643 -2.499231 -3.161128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512240 0.000000 3 H 2.128751 1.090516 0.000000 4 H 2.125560 1.087690 1.786700 0.000000 5 H 2.124447 1.089788 1.786906 1.793024 0.000000 6 C 1.520916 2.478904 2.705731 2.682245 3.418365 7 H 2.111959 2.676848 2.439218 3.014690 3.665048 8 H 2.111952 3.406643 3.681366 3.678740 4.215607 9 C 1.506204 2.469225 2.671659 3.406132 2.699562 10 H 2.121892 2.688241 3.005036 3.685482 2.458180 11 H 2.129968 3.415128 3.671409 4.230827 3.689453 12 H 2.129964 2.691226 2.430426 3.671030 3.048412 13 C 1.512313 2.470927 3.412785 2.700492 2.674760 14 H 2.128804 3.412766 4.232344 3.695485 3.662465 15 H 2.124413 2.674787 3.662388 3.030904 2.414796 16 H 2.125588 2.700353 3.695456 2.472441 3.030595 17 O 2.325166 2.782403 3.175528 2.405268 3.757302 18 H 3.196180 3.663437 3.893681 3.250374 4.679544 6 7 8 9 10 6 C 0.000000 7 H 1.097572 0.000000 8 H 1.097575 1.796280 0.000000 9 C 2.456082 2.627960 2.627397 0.000000 10 H 3.403114 3.623184 3.622872 1.089829 0.000000 11 H 2.678252 2.978983 2.378277 1.090469 1.784021 12 H 2.678085 2.378691 2.977891 1.090482 1.784003 13 C 2.478937 3.406708 2.677388 2.469269 2.688475 14 H 2.705606 3.681594 2.439643 2.671816 3.005568 15 H 3.418332 4.215584 3.665326 2.699383 2.458194 16 H 2.682362 3.678569 3.015667 3.406149 3.685584 17 O 1.386695 2.086501 2.086487 3.646825 4.437678 18 H 1.948786 2.389056 2.390731 4.386263 5.266490 11 12 13 14 15 11 H 0.000000 12 H 1.789197 0.000000 13 C 2.691088 3.415187 0.000000 14 H 2.430403 3.671454 1.090517 0.000000 15 H 3.047931 3.689406 1.089779 1.786955 0.000000 16 H 3.670986 4.230848 1.087682 1.786693 1.793061 17 O 3.935630 3.935869 2.781743 3.174301 3.756875 18 H 4.559822 4.559106 3.664413 3.894993 4.680334 16 17 18 16 H 0.000000 17 O 2.404596 0.000000 18 H 3.251596 0.967476 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): 4.5733904 2.7358108 2.7259277 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 286.0244872916 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= 0.000069 -0.000060 0.000087 Rot= 1.000000 0.000011 0.000015 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219152 A.U. after 7 cycles NFock= 7 Conv=0.44D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000020708 -0.000006120 0.000005630 2 6 -0.000020092 0.000001698 0.000000310 3 1 0.000004439 -0.000000373 -0.000000676 4 1 0.000003293 -0.000002508 -0.000001819 5 1 0.000003105 -0.000001070 0.000000866 6 6 -0.000007467 -0.000004215 -0.000015942 7 1 0.000000669 0.000000391 0.000001183 8 1 0.000001775 0.000000803 0.000003446 9 6 -0.000007522 0.000001157 -0.000005040 10 1 -0.000000003 -0.000000942 -0.000000239 11 1 0.000001900 0.000001063 0.000000286 12 1 0.000000754 -0.000000519 -0.000000113 13 6 -0.000005577 0.000013333 -0.000000726 14 1 0.000000475 -0.000000284 0.000000787 15 1 0.000001185 -0.000002831 -0.000000602 16 1 0.000000616 -0.000003456 0.000000575 17 8 0.000004875 0.000002602 0.000011166 18 1 -0.000003133 0.000001272 0.000000910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020708 RMS 0.000005761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012399 RMS 0.000002610 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= -1.68D-09 DEPred=-1.45D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.52D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00041 0.00262 0.00299 0.00337 0.00612 Eigenvalues --- 0.04749 0.04993 0.05226 0.05651 0.05825 Eigenvalues --- 0.05880 0.05894 0.05912 0.05988 0.06410 Eigenvalues --- 0.06710 0.11223 0.13572 0.14500 0.14695 Eigenvalues --- 0.15767 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16096 0.16211 0.16240 0.16789 0.20671 Eigenvalues --- 0.27328 0.31207 0.32005 0.33680 0.33899 Eigenvalues --- 0.34286 0.34593 0.34755 0.34771 0.34809 Eigenvalues --- 0.34835 0.34837 0.34905 0.35162 0.36735 Eigenvalues --- 0.40352 0.53898 0.75442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.44865128D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89530 0.00000 1.44870 -0.93061 -0.41339 Iteration 1 RMS(Cart)= 0.00012221 RMS(Int)= 0.00000006 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 2.85772 0.00001 -0.00002 -0.00003 -0.00005 2.85767 R2 2.87412 0.00000 0.00000 -0.00002 -0.00001 2.87410 R3 2.84631 -0.00001 0.00000 0.00001 0.00002 2.84633 R4 2.85786 -0.00001 0.00001 0.00003 0.00004 2.85789 R5 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R6 2.05544 0.00000 0.00000 0.00000 0.00000 2.05543 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R8 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 R9 2.07412 0.00000 0.00000 0.00000 0.00000 2.07411 R10 2.62047 -0.00001 0.00001 0.00001 0.00002 2.62050 R11 2.05948 0.00000 0.00000 0.00000 0.00000 2.05948 R12 2.06069 0.00000 0.00000 0.00000 -0.00001 2.06068 R13 2.06071 0.00000 0.00000 0.00001 0.00001 2.06072 R14 2.06078 0.00000 0.00000 -0.00001 0.00000 2.06077 R15 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R16 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82827 A1 1.91330 0.00000 0.00001 0.00001 0.00002 1.91333 A2 1.91601 0.00000 0.00000 0.00001 0.00001 1.91602 A3 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A4 1.89293 0.00000 -0.00001 -0.00001 -0.00001 1.89292 A5 1.91327 0.00000 0.00000 -0.00002 -0.00002 1.91325 A6 1.91599 0.00000 -0.00001 0.00000 -0.00001 1.91598 A7 1.89654 -0.00001 0.00001 0.00001 0.00002 1.89656 A8 1.89504 0.00000 0.00001 0.00000 0.00001 1.89505 A9 1.89142 0.00000 0.00001 0.00001 0.00002 1.89143 A10 1.92374 0.00000 -0.00001 0.00001 -0.00001 1.92373 A11 1.92131 0.00000 -0.00001 -0.00001 -0.00002 1.92129 A12 1.93490 0.00000 0.00000 -0.00002 -0.00002 1.93487 A13 1.85699 0.00000 0.00000 0.00002 0.00002 1.85701 A14 1.85698 0.00000 0.00001 0.00000 0.00001 1.85699 A15 1.85193 -0.00001 0.00002 -0.00001 0.00001 1.85194 A16 1.91688 0.00000 0.00000 0.00001 0.00001 1.91689 A17 1.98529 0.00000 -0.00001 0.00001 0.00000 1.98529 A18 1.98527 0.00000 -0.00002 -0.00002 -0.00003 1.98524 A19 1.89507 0.00000 0.00000 0.00000 0.00001 1.89508 A20 1.90548 0.00000 0.00000 0.00000 0.00000 1.90548 A21 1.90546 0.00000 -0.00001 -0.00001 -0.00002 1.90544 A22 1.91671 0.00000 0.00000 0.00001 0.00001 1.91672 A23 1.91666 0.00000 0.00000 0.00000 0.00000 1.91666 A24 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A25 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89651 A26 1.89129 0.00000 -0.00001 -0.00001 -0.00002 1.89127 A27 1.89500 0.00000 0.00000 -0.00001 -0.00002 1.89498 A28 1.92140 0.00000 0.00000 0.00002 0.00003 1.92143 A29 1.92374 0.00000 0.00000 0.00001 0.00001 1.92374 A30 1.93498 0.00000 0.00001 0.00000 0.00001 1.93499 A31 1.92826 0.00000 0.00000 -0.00001 -0.00001 1.92825 D1 -1.06848 0.00000 -0.00007 -0.00003 -0.00011 -1.06858 D2 1.02411 0.00000 -0.00007 -0.00002 -0.00009 1.02401 D3 3.12715 0.00000 -0.00007 -0.00004 -0.00010 3.12705 D4 1.00915 0.00000 -0.00007 -0.00003 -0.00010 1.00905 D5 3.10174 0.00000 -0.00007 -0.00002 -0.00009 3.10164 D6 -1.07841 0.00000 -0.00007 -0.00003 -0.00010 -1.07851 D7 3.11445 0.00000 -0.00008 -0.00002 -0.00010 3.11434 D8 -1.07616 0.00000 -0.00008 -0.00001 -0.00009 -1.07625 D9 1.02688 0.00000 -0.00007 -0.00002 -0.00010 1.02679 D10 1.06954 0.00000 -0.00002 -0.00009 -0.00011 1.06944 D11 3.11292 0.00000 -0.00001 -0.00007 -0.00009 3.11284 D12 -1.05038 0.00000 -0.00002 -0.00010 -0.00011 -1.05049 D13 -1.02226 0.00000 -0.00003 -0.00010 -0.00012 -1.02238 D14 1.02112 0.00000 -0.00002 -0.00008 -0.00010 1.02102 D15 3.14101 0.00000 -0.00002 -0.00011 -0.00013 3.14088 D16 -3.11401 0.00000 -0.00001 -0.00008 -0.00009 -3.11411 D17 -1.07064 0.00000 0.00000 -0.00007 -0.00007 -1.07071 D18 1.04925 0.00000 -0.00001 -0.00009 -0.00010 1.04915 D19 1.05129 0.00000 -0.00003 -0.00004 -0.00007 1.05122 D20 3.14062 0.00000 -0.00002 -0.00003 -0.00005 3.14056 D21 -1.03798 0.00000 -0.00002 -0.00004 -0.00006 -1.03803 D22 3.14140 0.00000 -0.00002 -0.00003 -0.00004 3.14135 D23 -1.05246 0.00000 -0.00001 -0.00002 -0.00003 -1.05249 D24 1.05213 0.00000 -0.00001 -0.00002 -0.00003 1.05210 D25 -1.05173 0.00000 -0.00003 -0.00006 -0.00008 -1.05181 D26 1.03760 0.00000 -0.00002 -0.00005 -0.00007 1.03754 D27 -3.14099 0.00000 -0.00002 -0.00005 -0.00007 -3.14106 D28 -3.11473 0.00000 0.00003 -0.00010 -0.00007 -3.11480 D29 -1.02713 0.00000 0.00002 -0.00009 -0.00006 -1.02720 D30 1.07591 0.00000 0.00003 -0.00010 -0.00007 1.07585 D31 1.06818 0.00000 0.00001 -0.00011 -0.00010 1.06808 D32 -3.12742 0.00000 0.00001 -0.00009 -0.00008 -3.12750 D33 -1.02437 0.00000 0.00002 -0.00010 -0.00009 -1.02446 D34 -1.00942 0.00000 0.00002 -0.00008 -0.00006 -1.00948 D35 1.07817 0.00000 0.00002 -0.00007 -0.00005 1.07812 D36 -3.10197 0.00000 0.00003 -0.00008 -0.00005 -3.10202 D37 3.13912 0.00000 -0.00002 -0.00081 -0.00084 3.13828 D38 1.10370 0.00000 -0.00003 -0.00083 -0.00086 1.10284 D39 -1.10867 0.00000 -0.00001 -0.00083 -0.00084 -1.10951 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000672 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-1.297953D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675964 -2.929022 -0.008533 2 6 0 -5.188177 -2.927876 -0.008257 3 1 0 -5.536389 -1.894809 0.019108 4 1 0 -5.535256 -3.417709 -0.915267 5 1 0 -5.531892 -3.462186 0.877188 6 6 0 -3.164810 -2.206881 -1.245627 7 1 0 -3.536596 -1.176371 -1.178656 8 1 0 -2.069380 -2.212668 -1.177320 9 6 0 -3.165485 -2.206400 1.210445 10 1 0 -3.530854 -2.722150 2.098269 11 1 0 -2.075088 -2.213998 1.200903 12 1 0 -3.535795 -1.180768 1.200059 13 6 0 -3.170647 -4.354436 -0.007457 14 1 0 -2.080600 -4.338217 0.020010 15 1 0 -3.559989 -4.856027 0.878228 16 1 0 -3.516628 -4.845364 -0.914284 17 8 0 -3.660170 -2.909693 -2.333575 18 1 0 -3.372998 -2.498962 -3.161127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512214 0.000000 3 H 2.128742 1.090518 0.000000 4 H 2.125546 1.087688 1.786696 0.000000 5 H 2.124437 1.089789 1.786895 1.793010 0.000000 6 C 1.520910 2.478897 2.705796 2.682210 3.418364 7 H 2.111965 2.676812 2.439255 3.014566 3.665058 8 H 2.111951 3.406630 3.681389 3.678735 4.215601 9 C 1.506214 2.469220 2.671621 3.406131 2.699618 10 H 2.121903 2.688215 3.004925 3.685489 2.458220 11 H 2.129976 3.415116 3.671393 4.230822 3.689479 12 H 2.129961 2.691242 2.430407 3.671015 3.048527 13 C 1.512332 2.470931 3.412800 2.700546 2.674730 14 H 2.128809 3.412755 4.232343 3.695500 3.662458 15 H 2.124416 2.674811 3.662384 3.031016 2.414786 16 H 2.125591 2.700319 3.695461 2.472460 3.030485 17 O 2.325175 2.782488 3.175737 2.405332 3.757338 18 H 3.196183 3.663254 3.893476 3.250129 4.679381 6 7 8 9 10 6 C 0.000000 7 H 1.097571 0.000000 8 H 1.097574 1.796284 0.000000 9 C 2.456072 2.628019 2.627338 0.000000 10 H 3.403106 3.623217 3.622839 1.089828 0.000000 11 H 2.678256 2.979090 2.378230 1.090465 1.784023 12 H 2.678044 2.378719 2.977771 1.090485 1.784002 13 C 2.478929 3.406717 2.677413 2.469285 2.688529 14 H 2.705539 3.681574 2.439607 2.671844 3.005673 15 H 3.418318 4.215588 3.665316 2.699356 2.458207 16 H 2.682379 3.678560 3.015760 3.406157 3.685610 17 O 1.386707 2.086508 2.086477 3.646835 4.437695 18 H 1.948793 2.388766 2.390999 4.386262 5.266496 11 12 13 14 15 11 H 0.000000 12 H 1.789198 0.000000 13 C 2.691070 3.415200 0.000000 14 H 2.430400 3.671456 1.090514 0.000000 15 H 3.047846 3.689402 1.089779 1.786969 0.000000 16 H 3.670986 4.230848 1.087680 1.786695 1.793068 17 O 3.935608 3.935888 2.781679 3.174127 3.756850 18 H 4.559943 4.558956 3.664609 3.895225 4.680503 16 17 18 16 H 0.000000 17 O 2.404540 0.000000 18 H 3.251851 0.967476 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): 4.5733812 2.7358039 2.7259217 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 286.0242632468 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= 0.000071 -0.000065 0.000093 Rot= 1.000000 0.000010 0.000015 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219153 A.U. after 7 cycles NFock= 7 Conv=0.50D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000036035 -0.000009977 0.000009575 2 6 -0.000031489 0.000001981 0.000001676 3 1 0.000005998 -0.000000409 -0.000001226 4 1 0.000004471 -0.000003181 -0.000003836 5 1 0.000004403 -0.000001030 0.000001564 6 6 -0.000012004 -0.000005465 -0.000027018 7 1 0.000001598 0.000000211 0.000001916 8 1 0.000002908 0.000001082 0.000005969 9 6 -0.000012935 0.000003283 -0.000008737 10 1 -0.000000126 -0.000002239 0.000000213 11 1 0.000003520 0.000000588 0.000000118 12 1 0.000001896 -0.000001895 0.000000867 13 6 -0.000011886 0.000021895 -0.000000521 14 1 0.000001286 -0.000001662 0.000001383 15 1 0.000002461 -0.000004098 -0.000000948 16 1 0.000001367 -0.000005479 0.000000458 17 8 0.000006369 0.000004621 0.000017369 18 1 -0.000003871 0.000001775 0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036035 RMS 0.000009521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019021 RMS 0.000004145 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= -1.52D-09 DEPred=-1.30D-09 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00258 0.00300 0.00336 0.00609 Eigenvalues --- 0.04782 0.05000 0.05199 0.05632 0.05824 Eigenvalues --- 0.05880 0.05894 0.05917 0.06023 0.06408 Eigenvalues --- 0.06764 0.11270 0.13593 0.14465 0.14704 Eigenvalues --- 0.15677 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16093 0.16239 0.16277 0.16851 0.20697 Eigenvalues --- 0.27334 0.31211 0.32056 0.33651 0.33906 Eigenvalues --- 0.34228 0.34603 0.34756 0.34771 0.34814 Eigenvalues --- 0.34835 0.34837 0.34902 0.35163 0.37293 Eigenvalues --- 0.42831 0.53938 1.03833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.52242915D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.25981 -3.01419 5.90644 -2.76614 -1.38593 Iteration 1 RMS(Cart)= 0.00031057 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85767 0.00002 -0.00003 -0.00008 -0.00011 2.85756 R2 2.87410 0.00000 0.00000 -0.00002 -0.00003 2.87407 R3 2.84633 -0.00001 0.00002 0.00002 0.00004 2.84637 R4 2.85789 -0.00001 0.00003 0.00006 0.00008 2.85798 R5 2.06078 0.00000 0.00000 0.00000 0.00001 2.06079 R6 2.05543 0.00000 -0.00001 0.00000 -0.00001 2.05543 R7 2.05940 0.00000 0.00000 0.00000 0.00000 2.05941 R8 2.07411 0.00000 0.00000 0.00000 -0.00001 2.07410 R9 2.07411 0.00000 0.00000 0.00000 -0.00001 2.07411 R10 2.62050 -0.00002 0.00002 0.00003 0.00005 2.62055 R11 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R12 2.06068 0.00000 -0.00001 -0.00001 -0.00001 2.06067 R13 2.06072 0.00000 0.00001 0.00001 0.00001 2.06073 R14 2.06077 0.00000 0.00000 -0.00001 -0.00001 2.06076 R15 2.05938 0.00000 0.00000 0.00000 0.00000 2.05938 R16 2.05542 0.00000 0.00000 0.00000 -0.00001 2.05541 R17 1.82827 0.00000 0.00000 0.00000 0.00000 1.82827 A1 1.91333 0.00000 0.00003 0.00003 0.00006 1.91338 A2 1.91602 0.00000 0.00001 0.00001 0.00002 1.91603 A3 1.91224 0.00000 0.00001 0.00001 0.00003 1.91226 A4 1.89292 0.00000 -0.00001 -0.00002 -0.00003 1.89288 A5 1.91325 0.00000 -0.00002 -0.00002 -0.00005 1.91321 A6 1.91598 0.00000 -0.00001 -0.00001 -0.00002 1.91596 A7 1.89656 -0.00001 0.00003 0.00001 0.00004 1.89659 A8 1.89505 -0.00001 0.00002 0.00001 0.00003 1.89508 A9 1.89143 0.00000 0.00001 0.00002 0.00004 1.89147 A10 1.92373 0.00001 -0.00001 0.00001 0.00000 1.92373 A11 1.92129 0.00001 -0.00002 -0.00002 -0.00004 1.92125 A12 1.93487 0.00001 -0.00002 -0.00003 -0.00005 1.93482 A13 1.85701 0.00000 0.00002 0.00002 0.00004 1.85705 A14 1.85699 0.00000 0.00000 0.00001 0.00002 1.85701 A15 1.85194 -0.00001 0.00002 0.00000 0.00002 1.85195 A16 1.91689 0.00000 0.00000 0.00001 0.00002 1.91691 A17 1.98529 0.00000 0.00000 -0.00001 -0.00001 1.98528 A18 1.98524 0.00001 -0.00004 -0.00003 -0.00007 1.98517 A19 1.89508 0.00000 0.00001 0.00000 0.00001 1.89509 A20 1.90548 0.00000 0.00000 0.00001 0.00001 1.90549 A21 1.90544 0.00000 -0.00001 -0.00003 -0.00004 1.90539 A22 1.91672 0.00000 0.00001 0.00002 0.00003 1.91674 A23 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91665 A24 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A25 1.89651 0.00000 -0.00001 -0.00003 -0.00003 1.89648 A26 1.89127 0.00001 -0.00002 -0.00003 -0.00004 1.89123 A27 1.89498 0.00001 -0.00002 -0.00001 -0.00004 1.89494 A28 1.92143 0.00000 0.00002 0.00004 0.00006 1.92149 A29 1.92374 0.00000 0.00001 0.00001 0.00002 1.92377 A30 1.93499 -0.00001 0.00001 0.00001 0.00002 1.93501 A31 1.92825 0.00000 0.00000 -0.00001 -0.00001 1.92824 D1 -1.06858 0.00000 -0.00008 -0.00017 -0.00025 -1.06883 D2 1.02401 0.00000 -0.00007 -0.00015 -0.00022 1.02379 D3 3.12705 0.00000 -0.00008 -0.00016 -0.00024 3.12680 D4 1.00905 0.00000 -0.00008 -0.00017 -0.00025 1.00880 D5 3.10164 0.00000 -0.00006 -0.00015 -0.00022 3.10143 D6 -1.07851 0.00000 -0.00007 -0.00017 -0.00024 -1.07875 D7 3.11434 0.00000 -0.00008 -0.00017 -0.00025 3.11410 D8 -1.07625 0.00000 -0.00007 -0.00015 -0.00021 -1.07646 D9 1.02679 0.00000 -0.00007 -0.00016 -0.00024 1.02655 D10 1.06944 0.00000 -0.00016 -0.00010 -0.00026 1.06917 D11 3.11284 0.00000 -0.00014 -0.00007 -0.00021 3.11262 D12 -1.05049 0.00000 -0.00018 -0.00010 -0.00028 -1.05077 D13 -1.02238 0.00000 -0.00018 -0.00012 -0.00030 -1.02268 D14 1.02102 0.00000 -0.00016 -0.00009 -0.00025 1.02077 D15 3.14088 0.00000 -0.00019 -0.00012 -0.00031 3.14056 D16 -3.11411 0.00000 -0.00014 -0.00008 -0.00022 -3.11433 D17 -1.07071 0.00000 -0.00013 -0.00005 -0.00018 -1.07088 D18 1.04915 0.00000 -0.00016 -0.00008 -0.00024 1.04891 D19 1.05122 0.00000 -0.00003 -0.00014 -0.00016 1.05105 D20 3.14056 0.00000 -0.00001 -0.00011 -0.00012 3.14044 D21 -1.03803 0.00000 -0.00002 -0.00012 -0.00014 -1.03817 D22 3.14135 0.00000 0.00000 -0.00011 -0.00011 3.14125 D23 -1.05249 0.00000 0.00002 -0.00008 -0.00006 -1.05255 D24 1.05210 0.00000 0.00001 -0.00009 -0.00008 1.05202 D25 -1.05181 0.00000 -0.00004 -0.00015 -0.00020 -1.05200 D26 1.03754 0.00000 -0.00003 -0.00012 -0.00015 1.03739 D27 -3.14106 0.00000 -0.00003 -0.00014 -0.00017 -3.14123 D28 -3.11480 0.00000 -0.00007 -0.00008 -0.00015 -3.11495 D29 -1.02720 0.00000 -0.00006 -0.00006 -0.00012 -1.02731 D30 1.07585 0.00000 -0.00007 -0.00007 -0.00014 1.07571 D31 1.06808 0.00000 -0.00010 -0.00011 -0.00021 1.06787 D32 -3.12750 0.00000 -0.00008 -0.00009 -0.00017 -3.12768 D33 -1.02446 0.00000 -0.00009 -0.00010 -0.00019 -1.02465 D34 -1.00948 0.00000 -0.00006 -0.00006 -0.00012 -1.00961 D35 1.07812 0.00000 -0.00005 -0.00004 -0.00009 1.07803 D36 -3.10202 0.00000 -0.00006 -0.00006 -0.00011 -3.10214 D37 3.13828 0.00000 -0.00045 -0.00170 -0.00214 3.13614 D38 1.10284 0.00000 -0.00048 -0.00172 -0.00220 1.10064 D39 -1.10951 -0.00001 -0.00045 -0.00170 -0.00215 -1.11166 Item Value Threshold Converged? Maximum Force 0.000019 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001761 0.000060 NO RMS Displacement 0.000311 0.000040 NO Predicted change in Energy=-2.991480D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675960 -2.929055 -0.008535 2 6 0 -5.188114 -2.927876 -0.008330 3 1 0 -5.536342 -1.894816 0.019228 4 1 0 -5.535186 -3.417541 -0.915428 5 1 0 -5.531922 -3.462346 0.876985 6 6 0 -3.164656 -2.207007 -1.245601 7 1 0 -3.536603 -1.176541 -1.178893 8 1 0 -2.069240 -2.212639 -1.177093 9 6 0 -3.165491 -2.206383 1.210444 10 1 0 -3.531035 -2.721971 2.098285 11 1 0 -2.075102 -2.214114 1.201011 12 1 0 -3.535678 -1.180699 1.199885 13 6 0 -3.170621 -4.354508 -0.007373 14 1 0 -2.080579 -4.338244 0.019991 15 1 0 -3.559928 -4.855988 0.878390 16 1 0 -3.516691 -4.845483 -0.914137 17 8 0 -3.659640 -2.910062 -2.333596 18 1 0 -3.373930 -2.498264 -3.161124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512155 0.000000 3 H 2.128718 1.090521 0.000000 4 H 2.125511 1.087684 1.786693 0.000000 5 H 2.124415 1.089790 1.786873 1.792975 0.000000 6 C 1.520895 2.478886 2.705947 2.682130 3.418362 7 H 2.111982 2.676730 2.439338 3.014271 3.665083 8 H 2.111949 3.406603 3.681438 3.678728 4.215586 9 C 1.506234 2.469203 2.671517 3.406125 2.699747 10 H 2.121927 2.688146 3.004649 3.685498 2.458307 11 H 2.129996 3.415084 3.671341 4.230807 3.689536 12 H 2.129954 2.691274 2.430344 3.670973 3.048797 13 C 1.512377 2.470942 3.412832 2.700674 2.674655 14 H 2.128818 3.412728 4.232332 3.695540 3.662431 15 H 2.124423 2.674860 3.662364 3.031264 2.414747 16 H 2.125601 2.700251 3.695482 2.472517 3.030238 17 O 2.325196 2.782699 3.176242 2.405496 3.757431 18 H 3.196189 3.662778 3.892918 3.249500 4.678964 6 7 8 9 10 6 C 0.000000 7 H 1.097568 0.000000 8 H 1.097571 1.796290 0.000000 9 C 2.456046 2.628161 2.627192 0.000000 10 H 3.403086 3.623297 3.622756 1.089823 0.000000 11 H 2.678263 2.979344 2.378112 1.090457 1.784029 12 H 2.677941 2.378782 2.977476 1.090493 1.784002 13 C 2.478913 3.406740 2.677478 2.469321 2.688655 14 H 2.705386 3.681534 2.439535 2.671899 3.005905 15 H 3.418287 4.215601 3.665305 2.699306 2.458253 16 H 2.682416 3.678536 3.015979 3.406176 3.685674 17 O 1.386733 2.086522 2.086450 3.646858 4.437734 18 H 1.948809 2.388023 2.391690 4.386257 5.266508 11 12 13 14 15 11 H 0.000000 12 H 1.789198 0.000000 13 C 2.691029 3.415230 0.000000 14 H 2.430383 3.671450 1.090507 0.000000 15 H 3.047670 3.689403 1.089779 1.787004 0.000000 16 H 3.670985 4.230849 1.087678 1.786702 1.793079 17 O 3.935550 3.935931 2.781524 3.173721 3.756784 18 H 4.560255 4.558568 3.665123 3.895866 4.680933 16 17 18 16 H 0.000000 17 O 2.404402 0.000000 18 H 3.252501 0.967476 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): 4.5733574 2.7357873 2.7259068 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 286.0237352083 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= 0.000180 -0.000164 0.000232 Rot= 1.000000 0.000026 0.000038 0.000005 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219157 A.U. after 8 cycles NFock= 8 Conv=0.52D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070432 -0.000018449 0.000018872 2 6 -0.000055932 0.000001550 0.000005061 3 1 0.000008503 -0.000000282 -0.000002717 4 1 0.000006733 -0.000004394 -0.000009015 5 1 0.000007117 -0.000000430 0.000003094 6 6 -0.000022267 -0.000007066 -0.000052696 7 1 0.000003767 -0.000000652 0.000003860 8 1 0.000005479 0.000001226 0.000012044 9 6 -0.000024874 0.000009087 -0.000017523 10 1 -0.000000412 -0.000005318 0.000001612 11 1 0.000007271 -0.000000803 -0.000000185 12 1 0.000004490 -0.000005607 0.000003439 13 6 -0.000027838 0.000041269 0.000000000 14 1 0.000003962 -0.000005460 0.000002688 15 1 0.000006124 -0.000006335 -0.000001564 16 1 0.000003509 -0.000009689 -0.000000200 17 8 0.000009437 0.000008026 0.000031656 18 1 -0.000005500 0.000003331 0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070432 RMS 0.000018105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033596 RMS 0.000007734 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= -3.44D-09 DEPred=-2.99D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.95D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00255 0.00300 0.00338 0.00608 Eigenvalues --- 0.04805 0.05004 0.05167 0.05643 0.05825 Eigenvalues --- 0.05881 0.05894 0.05920 0.06052 0.06409 Eigenvalues --- 0.06803 0.11321 0.13608 0.14432 0.14712 Eigenvalues --- 0.15589 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16092 0.16238 0.16318 0.16868 0.20757 Eigenvalues --- 0.27364 0.31212 0.32117 0.33513 0.33912 Eigenvalues --- 0.34171 0.34612 0.34756 0.34772 0.34815 Eigenvalues --- 0.34835 0.34838 0.34899 0.35163 0.37383 Eigenvalues --- 0.44273 0.53959 1.47239 Eigenvalue 1 is 7.22D-05 Eigenvector: D38 D39 D37 D15 D13 1 0.55852 0.54782 0.54445 0.07829 0.07281 D12 D10 D1 D14 D3 1 0.06900 0.06353 0.06282 0.06189 0.06118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.31426132D-09. DidBck=T Rises=F RFO-DIIS coefs: -1.76113 6.56874 0.00000 -10.54711 6.73950 Iteration 1 RMS(Cart)= 0.00028449 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85756 0.00003 0.00000 -0.00010 -0.00010 2.85746 R2 2.87407 0.00000 0.00002 -0.00005 -0.00003 2.87404 R3 2.84637 -0.00002 0.00000 0.00004 0.00004 2.84641 R4 2.85798 -0.00002 0.00000 0.00007 0.00007 2.85805 R5 2.06079 0.00000 0.00001 0.00000 0.00000 2.06079 R6 2.05543 0.00001 0.00001 -0.00002 -0.00001 2.05541 R7 2.05941 0.00000 0.00000 0.00000 0.00000 2.05941 R8 2.07410 0.00000 -0.00001 0.00000 0.00000 2.07410 R9 2.07411 0.00001 0.00000 0.00000 0.00000 2.07410 R10 2.62055 -0.00003 0.00001 0.00003 0.00004 2.62059 R11 2.05947 0.00000 0.00001 -0.00002 -0.00001 2.05946 R12 2.06067 0.00001 0.00000 -0.00002 -0.00001 2.06065 R13 2.06073 -0.00001 -0.00001 0.00003 0.00002 2.06075 R14 2.06076 0.00000 0.00001 -0.00003 -0.00001 2.06075 R15 2.05938 0.00000 -0.00001 0.00001 0.00000 2.05939 R16 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R17 1.82827 0.00000 0.00000 -0.00001 0.00000 1.82826 A1 1.91338 -0.00001 0.00000 0.00005 0.00005 1.91343 A2 1.91603 0.00000 0.00001 0.00000 0.00001 1.91605 A3 1.91226 0.00000 -0.00002 0.00005 0.00003 1.91230 A4 1.89288 0.00000 0.00002 -0.00006 -0.00004 1.89284 A5 1.91321 0.00000 0.00002 -0.00007 -0.00005 1.91316 A6 1.91596 0.00000 -0.00002 0.00002 -0.00001 1.91595 A7 1.89659 -0.00001 0.00002 0.00000 0.00002 1.89662 A8 1.89508 -0.00001 0.00001 0.00001 0.00002 1.89510 A9 1.89147 -0.00001 0.00001 0.00002 0.00003 1.89150 A10 1.92373 0.00001 -0.00004 0.00005 0.00001 1.92374 A11 1.92125 0.00001 -0.00002 -0.00001 -0.00003 1.92122 A12 1.93482 0.00001 0.00002 -0.00007 -0.00005 1.93477 A13 1.85705 0.00000 -0.00001 0.00004 0.00003 1.85709 A14 1.85701 0.00000 -0.00001 0.00003 0.00002 1.85703 A15 1.85195 -0.00001 0.00001 0.00001 0.00001 1.85197 A16 1.91691 0.00000 0.00001 0.00001 0.00001 1.91692 A17 1.98528 0.00001 -0.00001 0.00000 -0.00001 1.98527 A18 1.98517 0.00001 0.00001 -0.00008 -0.00007 1.98510 A19 1.89509 -0.00001 -0.00001 0.00003 0.00002 1.89511 A20 1.90549 0.00000 -0.00002 0.00003 0.00002 1.90551 A21 1.90539 0.00001 0.00002 -0.00007 -0.00005 1.90534 A22 1.91674 0.00000 -0.00001 0.00003 0.00002 1.91677 A23 1.91665 0.00000 -0.00001 0.00000 0.00000 1.91665 A24 1.92413 0.00000 0.00002 -0.00003 -0.00001 1.92413 A25 1.89648 0.00000 0.00002 -0.00005 -0.00003 1.89644 A26 1.89123 0.00001 -0.00001 -0.00003 -0.00004 1.89119 A27 1.89494 0.00001 0.00001 -0.00005 -0.00004 1.89490 A28 1.92149 -0.00001 -0.00004 0.00010 0.00007 1.92156 A29 1.92377 -0.00001 -0.00003 0.00005 0.00003 1.92380 A30 1.93501 -0.00001 0.00004 -0.00003 0.00001 1.93502 A31 1.92824 0.00000 -0.00001 0.00001 0.00000 1.92823 D1 -1.06883 0.00000 -0.00001 -0.00022 -0.00023 -1.06906 D2 1.02379 0.00000 -0.00004 -0.00015 -0.00019 1.02360 D3 3.12680 0.00000 -0.00001 -0.00021 -0.00022 3.12658 D4 1.00880 0.00000 0.00002 -0.00025 -0.00024 1.00857 D5 3.10143 0.00000 -0.00001 -0.00019 -0.00020 3.10123 D6 -1.07875 0.00000 0.00002 -0.00025 -0.00023 -1.07898 D7 3.11410 0.00000 -0.00002 -0.00020 -0.00022 3.11388 D8 -1.07646 0.00000 -0.00005 -0.00013 -0.00018 -1.07664 D9 1.02655 0.00000 -0.00002 -0.00020 -0.00021 1.02634 D10 1.06917 0.00000 0.00007 -0.00030 -0.00023 1.06894 D11 3.11262 0.00000 0.00007 -0.00026 -0.00019 3.11243 D12 -1.05077 0.00000 0.00008 -0.00033 -0.00025 -1.05102 D13 -1.02268 0.00000 0.00005 -0.00030 -0.00025 -1.02293 D14 1.02077 0.00000 0.00005 -0.00026 -0.00021 1.02056 D15 3.14056 0.00000 0.00006 -0.00033 -0.00027 3.14030 D16 -3.11433 0.00000 0.00005 -0.00024 -0.00019 -3.11452 D17 -1.07088 0.00000 0.00005 -0.00020 -0.00015 -1.07103 D18 1.04891 0.00000 0.00007 -0.00027 -0.00021 1.04870 D19 1.05105 0.00000 0.00001 -0.00015 -0.00014 1.05091 D20 3.14044 0.00000 -0.00002 -0.00007 -0.00009 3.14036 D21 -1.03817 0.00000 0.00001 -0.00013 -0.00012 -1.03829 D22 3.14125 0.00000 0.00002 -0.00012 -0.00010 3.14115 D23 -1.05255 -0.00001 0.00000 -0.00004 -0.00005 -1.05259 D24 1.05202 0.00000 0.00003 -0.00010 -0.00008 1.05194 D25 -1.05200 0.00000 0.00005 -0.00023 -0.00018 -1.05219 D26 1.03739 0.00000 0.00002 -0.00015 -0.00013 1.03725 D27 -3.14123 0.00000 0.00005 -0.00021 -0.00016 -3.14139 D28 -3.11495 0.00000 0.00005 -0.00017 -0.00013 -3.11507 D29 -1.02731 0.00000 0.00001 -0.00009 -0.00009 -1.02740 D30 1.07571 0.00000 0.00006 -0.00018 -0.00012 1.07559 D31 1.06787 0.00000 0.00005 -0.00023 -0.00018 1.06770 D32 -3.12768 0.00000 0.00001 -0.00015 -0.00014 -3.12781 D33 -1.02465 0.00000 0.00006 -0.00023 -0.00017 -1.02483 D34 -1.00961 0.00000 0.00003 -0.00012 -0.00010 -1.00970 D35 1.07803 0.00000 -0.00001 -0.00005 -0.00005 1.07797 D36 -3.10214 0.00000 0.00004 -0.00013 -0.00009 -3.10222 D37 3.13614 0.00000 0.00084 -0.00281 -0.00197 3.13417 D38 1.10064 0.00000 0.00085 -0.00287 -0.00201 1.09863 D39 -1.11166 -0.00001 0.00084 -0.00281 -0.00197 -1.11363 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.001640 0.000060 NO RMS Displacement 0.000284 0.000040 NO Predicted change in Energy=-1.534595D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675955 -2.929093 -0.008532 2 6 0 -5.188058 -2.927876 -0.008397 3 1 0 -5.536285 -1.894819 0.019335 4 1 0 -5.535123 -3.417391 -0.915571 5 1 0 -5.531948 -3.462490 0.876799 6 6 0 -3.164511 -2.207129 -1.245571 7 1 0 -3.536597 -1.176699 -1.179092 8 1 0 -2.069107 -2.212627 -1.176890 9 6 0 -3.165500 -2.206364 1.210442 10 1 0 -3.531199 -2.721794 2.098304 11 1 0 -2.075118 -2.214199 1.201112 12 1 0 -3.535584 -1.180636 1.199705 13 6 0 -3.170593 -4.354578 -0.007300 14 1 0 -2.080557 -4.338267 0.019982 15 1 0 -3.559885 -4.855973 0.878520 16 1 0 -3.516739 -4.845584 -0.914015 17 8 0 -3.659162 -2.910394 -2.333609 18 1 0 -3.374798 -2.497623 -3.161115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512104 0.000000 3 H 2.128692 1.090522 0.000000 4 H 2.125479 1.087678 1.786694 0.000000 5 H 2.124391 1.089791 1.786856 1.792940 0.000000 6 C 1.520879 2.478875 2.706074 2.682058 3.418354 7 H 2.111993 2.676653 2.439401 3.014008 3.665100 8 H 2.111952 3.406584 3.681478 3.678724 4.215574 9 C 1.506253 2.469188 2.671407 3.406117 2.699861 10 H 2.121953 2.688092 3.004391 3.685513 2.458395 11 H 2.130021 3.415061 3.671277 4.230798 3.689592 12 H 2.129939 2.691287 2.430254 3.670915 3.049032 13 C 1.512415 2.470960 3.412861 2.700792 2.674593 14 H 2.128820 3.412707 4.232315 3.695578 3.662406 15 H 2.124429 2.674907 3.662347 3.031476 2.414712 16 H 2.125603 2.700196 3.695501 2.472572 3.030022 17 O 2.325212 2.782883 3.176685 2.405640 3.757507 18 H 3.196191 3.662330 3.892385 3.248914 4.678570 6 7 8 9 10 6 C 0.000000 7 H 1.097567 0.000000 8 H 1.097568 1.796295 0.000000 9 C 2.456013 2.628268 2.627064 0.000000 10 H 3.403063 3.623350 3.622686 1.089818 0.000000 11 H 2.678262 2.979547 2.378011 1.090450 1.784033 12 H 2.677827 2.378800 2.977207 1.090502 1.784003 13 C 2.478889 3.406753 2.677530 2.469361 2.688789 14 H 2.705241 3.681486 2.439463 2.671948 3.006122 15 H 3.418253 4.215609 3.665297 2.699285 2.458336 16 H 2.682432 3.678502 3.016157 3.406196 3.685751 17 O 1.386755 2.086535 2.086421 3.646869 4.437769 18 H 1.948824 2.387349 2.392321 4.386245 5.266516 11 12 13 14 15 11 H 0.000000 12 H 1.789194 0.000000 13 C 2.691012 3.415258 0.000000 14 H 2.430383 3.671441 1.090499 0.000000 15 H 3.047550 3.689424 1.089780 1.787041 0.000000 16 H 3.670997 4.230840 1.087675 1.786712 1.793084 17 O 3.935497 3.935942 2.781381 3.173358 3.756714 18 H 4.560540 4.558185 3.665587 3.896461 4.681316 16 17 18 16 H 0.000000 17 O 2.404265 0.000000 18 H 3.253080 0.967476 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): 4.5733258 2.7357811 2.7259046 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 286.0234890082 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= 0.000164 -0.000153 0.000216 Rot= 1.000000 0.000024 0.000034 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219158 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000102503 -0.000024546 0.000027087 2 6 -0.000074572 0.000000158 0.000009820 3 1 0.000009507 -0.000000175 -0.000004261 4 1 0.000008046 -0.000005499 -0.000015110 5 1 0.000008768 0.000000467 0.000004945 6 6 -0.000031351 -0.000005757 -0.000076676 7 1 0.000006058 -0.000002181 0.000005022 8 1 0.000007511 0.000001106 0.000018501 9 6 -0.000036754 0.000016898 -0.000025866 10 1 -0.000001239 -0.000008943 0.000003409 11 1 0.000011139 -0.000003049 -0.000001145 12 1 0.000007284 -0.000010126 0.000006829 13 6 -0.000045115 0.000057583 0.000001599 14 1 0.000006977 -0.000009573 0.000004067 15 1 0.000010595 -0.000007705 -0.000002098 16 1 0.000006295 -0.000013649 -0.000001152 17 8 0.000011068 0.000009923 0.000043118 18 1 -0.000006721 0.000005067 0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102503 RMS 0.000025891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048266 RMS 0.000011006 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.52D-09 DEPred=-1.53D-09 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.60D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00006 0.00252 0.00297 0.00344 0.00605 Eigenvalues --- 0.04825 0.05003 0.05133 0.05662 0.05825 Eigenvalues --- 0.05881 0.05894 0.05921 0.06075 0.06407 Eigenvalues --- 0.06821 0.11343 0.13621 0.14377 0.14713 Eigenvalues --- 0.15493 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16090 0.16236 0.16302 0.16873 0.20864 Eigenvalues --- 0.27382 0.31199 0.32055 0.33139 0.33913 Eigenvalues --- 0.34113 0.34614 0.34755 0.34771 0.34816 Eigenvalues --- 0.34835 0.34838 0.34896 0.35160 0.37415 Eigenvalues --- 0.44367 0.53967 1.02294 Eigenvalue 1 is 6.49D-05 Eigenvector: D38 D39 D37 D15 D13 1 0.56044 0.54904 0.54639 0.07528 0.06947 D12 D1 D4 D3 D7 1 0.06727 0.06408 0.06297 0.06252 0.06193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.04002064D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.35102 0.00000 0.00000 2.18915 -1.54017 Iteration 1 RMS(Cart)= 0.00050422 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 3 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 2.85746 0.00005 0.00009 -0.00019 -0.00010 2.85736 R2 2.87404 0.00001 0.00003 -0.00007 -0.00004 2.87401 R3 2.84641 -0.00002 -0.00003 0.00007 0.00004 2.84645 R4 2.85805 -0.00003 -0.00006 0.00015 0.00009 2.85814 R5 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R6 2.05541 0.00001 0.00001 -0.00003 -0.00002 2.05540 R7 2.05941 0.00000 0.00000 0.00000 0.00000 2.05941 R8 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R9 2.07410 0.00001 0.00000 0.00000 0.00000 2.07410 R10 2.62059 -0.00004 -0.00003 0.00007 0.00004 2.62063 R11 2.05946 0.00001 0.00001 -0.00003 -0.00002 2.05944 R12 2.06065 0.00001 0.00001 -0.00003 -0.00002 2.06063 R13 2.06075 -0.00001 -0.00002 0.00004 0.00002 2.06077 R14 2.06075 0.00001 0.00002 -0.00004 -0.00002 2.06072 R15 2.05939 0.00000 0.00000 0.00001 0.00001 2.05939 R16 2.05541 0.00001 0.00000 -0.00001 0.00000 2.05540 R17 1.82826 0.00000 0.00000 -0.00001 0.00000 1.82826 A1 1.91343 -0.00001 -0.00004 0.00011 0.00007 1.91351 A2 1.91605 0.00000 -0.00001 0.00002 0.00001 1.91606 A3 1.91230 0.00000 -0.00004 0.00008 0.00004 1.91234 A4 1.89284 0.00001 0.00005 -0.00009 -0.00004 1.89280 A5 1.91316 0.00001 0.00004 -0.00012 -0.00007 1.91309 A6 1.91595 0.00000 -0.00001 0.00000 -0.00002 1.91594 A7 1.89662 -0.00001 0.00000 0.00002 0.00002 1.89664 A8 1.89510 -0.00001 -0.00001 0.00004 0.00002 1.89513 A9 1.89150 -0.00001 -0.00001 0.00004 0.00003 1.89153 A10 1.92374 0.00001 -0.00003 0.00006 0.00003 1.92376 A11 1.92122 0.00001 0.00001 -0.00004 -0.00003 1.92119 A12 1.93477 0.00001 0.00004 -0.00011 -0.00007 1.93470 A13 1.85709 0.00000 -0.00002 0.00008 0.00006 1.85714 A14 1.85703 -0.00001 -0.00003 0.00005 0.00002 1.85705 A15 1.85197 -0.00002 -0.00001 0.00003 0.00002 1.85199 A16 1.91692 0.00000 -0.00001 0.00001 0.00001 1.91693 A17 1.98527 0.00001 0.00001 0.00000 0.00000 1.98527 A18 1.98510 0.00002 0.00006 -0.00015 -0.00009 1.98500 A19 1.89511 -0.00001 -0.00002 0.00005 0.00003 1.89514 A20 1.90551 -0.00001 -0.00003 0.00006 0.00003 1.90554 A21 1.90534 0.00002 0.00006 -0.00013 -0.00006 1.90528 A22 1.91677 0.00000 -0.00002 0.00006 0.00003 1.91680 A23 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A24 1.92413 0.00000 0.00001 -0.00004 -0.00002 1.92410 A25 1.89644 0.00001 0.00004 -0.00008 -0.00004 1.89640 A26 1.89119 0.00001 0.00003 -0.00008 -0.00005 1.89114 A27 1.89490 0.00002 0.00003 -0.00008 -0.00004 1.89486 A28 1.92156 -0.00001 -0.00007 0.00017 0.00010 1.92166 A29 1.92380 -0.00001 -0.00003 0.00008 0.00004 1.92384 A30 1.93502 -0.00001 0.00001 -0.00002 -0.00001 1.93501 A31 1.92823 0.00000 0.00000 0.00000 0.00000 1.92824 D1 -1.06906 0.00000 0.00017 -0.00054 -0.00037 -1.06943 D2 1.02360 0.00000 0.00013 -0.00044 -0.00031 1.02330 D3 3.12658 0.00000 0.00016 -0.00052 -0.00036 3.12622 D4 1.00857 0.00000 0.00020 -0.00057 -0.00037 1.00819 D5 3.10123 0.00000 0.00016 -0.00047 -0.00031 3.10092 D6 -1.07898 0.00000 0.00019 -0.00056 -0.00036 -1.07934 D7 3.11388 0.00000 0.00016 -0.00051 -0.00035 3.11353 D8 -1.07664 0.00000 0.00012 -0.00041 -0.00029 -1.07693 D9 1.02634 0.00000 0.00015 -0.00050 -0.00035 1.02599 D10 1.06894 0.00000 0.00022 -0.00055 -0.00033 1.06861 D11 3.11243 0.00000 0.00018 -0.00047 -0.00029 3.11215 D12 -1.05102 0.00001 0.00023 -0.00060 -0.00037 -1.05140 D13 -1.02293 0.00000 0.00022 -0.00058 -0.00036 -1.02329 D14 1.02056 0.00000 0.00018 -0.00050 -0.00032 1.02024 D15 3.14030 0.00000 0.00023 -0.00064 -0.00041 3.13989 D16 -3.11452 0.00000 0.00018 -0.00045 -0.00027 -3.11480 D17 -1.07103 -0.00001 0.00014 -0.00037 -0.00023 -1.07126 D18 1.04870 0.00000 0.00019 -0.00051 -0.00032 1.04838 D19 1.05091 0.00000 0.00014 -0.00030 -0.00016 1.05075 D20 3.14036 0.00000 0.00008 -0.00017 -0.00009 3.14027 D21 -1.03829 0.00000 0.00012 -0.00026 -0.00014 -1.03843 D22 3.14115 0.00000 0.00012 -0.00021 -0.00009 3.14106 D23 -1.05259 -0.00001 0.00006 -0.00008 -0.00002 -1.05261 D24 1.05194 0.00000 0.00010 -0.00017 -0.00007 1.05188 D25 -1.05219 0.00001 0.00020 -0.00041 -0.00021 -1.05240 D26 1.03725 0.00000 0.00014 -0.00028 -0.00014 1.03711 D27 -3.14139 0.00000 0.00017 -0.00036 -0.00019 -3.14159 D28 -3.11507 0.00000 0.00010 -0.00022 -0.00012 -3.11520 D29 -1.02740 0.00000 0.00005 -0.00011 -0.00006 -1.02746 D30 1.07559 0.00000 0.00009 -0.00022 -0.00013 1.07546 D31 1.06770 0.00001 0.00014 -0.00033 -0.00020 1.06750 D32 -3.12781 0.00000 0.00009 -0.00022 -0.00013 -3.12794 D33 -1.02483 0.00001 0.00014 -0.00033 -0.00020 -1.02502 D34 -1.00970 0.00000 0.00006 -0.00015 -0.00009 -1.00979 D35 1.07797 -0.00001 0.00001 -0.00004 -0.00002 1.07795 D36 -3.10222 0.00000 0.00006 -0.00015 -0.00009 -3.10231 D37 3.13417 0.00000 0.00200 -0.00551 -0.00352 3.13065 D38 1.09863 0.00000 0.00203 -0.00563 -0.00360 1.09502 D39 -1.11363 -0.00002 0.00198 -0.00552 -0.00353 -1.11716 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.003096 0.000060 NO RMS Displacement 0.000504 0.000040 NO Predicted change in Energy=-1.085798D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675922 -2.929155 -0.008531 2 6 0 -5.187970 -2.927875 -0.008530 3 1 0 -5.536180 -1.894820 0.019464 4 1 0 -5.534998 -3.417167 -0.915828 5 1 0 -5.531991 -3.462713 0.876481 6 6 0 -3.164240 -2.207351 -1.245540 7 1 0 -3.536512 -1.176966 -1.179436 8 1 0 -2.068855 -2.212657 -1.176561 9 6 0 -3.165516 -2.206331 1.210435 10 1 0 -3.531427 -2.721546 2.098325 11 1 0 -2.075143 -2.214287 1.201262 12 1 0 -3.535471 -1.180546 1.199448 13 6 0 -3.170543 -4.354682 -0.007152 14 1 0 -2.080519 -4.338319 0.020098 15 1 0 -3.559889 -4.855953 0.878718 16 1 0 -3.516736 -4.845751 -0.913812 17 8 0 -3.658369 -2.910953 -2.333627 18 1 0 -3.376436 -2.496465 -3.161104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512049 0.000000 3 H 2.128660 1.090521 0.000000 4 H 2.125443 1.087670 1.786704 0.000000 5 H 2.124365 1.089792 1.786837 1.792891 0.000000 6 C 1.520859 2.478877 2.706291 2.681950 3.418356 7 H 2.112018 2.676568 2.439539 3.013625 3.665157 8 H 2.111949 3.406569 3.681555 3.678719 4.215559 9 C 1.506276 2.469174 2.671236 3.406107 2.700042 10 H 2.121985 2.688036 3.004027 3.685553 2.458554 11 H 2.130053 3.415039 3.671169 4.230790 3.689695 12 H 2.129923 2.691304 2.430101 3.670827 3.049375 13 C 1.512460 2.470990 3.412898 2.700977 2.674483 14 H 2.128819 3.412686 4.232290 3.695660 3.662341 15 H 2.124435 2.674947 3.662288 3.031758 2.414604 16 H 2.125609 2.700150 3.695558 2.472698 3.029719 17 O 2.325233 2.783171 3.177379 2.405855 3.757618 18 H 3.196190 3.661488 3.891334 3.247821 4.677836 6 7 8 9 10 6 C 0.000000 7 H 1.097565 0.000000 8 H 1.097568 1.796297 0.000000 9 C 2.455976 2.628443 2.626872 0.000000 10 H 3.403036 3.623461 3.622563 1.089810 0.000000 11 H 2.678249 2.979824 2.377832 1.090440 1.784039 12 H 2.677705 2.378886 2.976849 1.090515 1.784006 13 C 2.478846 3.406767 2.677593 2.469403 2.688940 14 H 2.705054 3.681433 2.439378 2.671983 3.006346 15 H 3.418202 4.215624 3.665292 2.699270 2.458443 16 H 2.682435 3.678442 3.016386 3.406218 3.685842 17 O 1.386777 2.086557 2.086378 3.646885 4.437813 18 H 1.948846 2.386151 2.393476 4.386231 5.266524 11 12 13 14 15 11 H 0.000000 12 H 1.789184 0.000000 13 C 2.690995 3.415288 0.000000 14 H 2.430368 3.671414 1.090487 0.000000 15 H 3.047442 3.689455 1.089783 1.787095 0.000000 16 H 3.671013 4.230833 1.087673 1.786728 1.793078 17 O 3.935401 3.935991 2.781153 3.172854 3.756578 18 H 4.561055 4.557559 3.666439 3.897676 4.681987 16 17 18 16 H 0.000000 17 O 2.404033 0.000000 18 H 3.254098 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): 4.5732806 2.7357666 2.7258993 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 286.0230477620 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= 0.000286 -0.000260 0.000347 Rot= 1.000000 0.000041 0.000058 0.000008 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.393219177 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000137711 -0.000030850 0.000037853 2 6 -0.000092423 -0.000004649 0.000016847 3 1 0.000009717 0.000001350 -0.000006719 4 1 0.000009993 -0.000006408 -0.000023612 5 1 0.000010778 0.000002801 0.000007480 6 6 -0.000041540 -0.000000336 -0.000105179 7 1 0.000008586 -0.000004965 0.000006362 8 1 0.000009807 -0.000000007 0.000026674 9 6 -0.000050572 0.000028579 -0.000037262 10 1 -0.000002530 -0.000013659 0.000006076 11 1 0.000015754 -0.000006699 -0.000002301 12 1 0.000010203 -0.000016483 0.000011109 13 6 -0.000071134 0.000074873 0.000003796 14 1 0.000012176 -0.000015421 0.000005510 15 1 0.000018118 -0.000008487 -0.000002388 16 1 0.000010979 -0.000017776 -0.000002914 17 8 0.000012806 0.000009576 0.000056779 18 1 -0.000008429 0.000008563 0.000001889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137711 RMS 0.000035044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061948 RMS 0.000014892 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 9 10 11 12 DE= -1.89D-08 DEPred=-1.09D-08 R= 1.74D+00 Trust test= 1.74D+00 RLast= 6.35D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00520 0.00038 0.00275 0.00322 0.00538 Eigenvalues --- 0.01381 0.04758 0.05010 0.05390 0.05702 Eigenvalues --- 0.05823 0.05883 0.05902 0.05922 0.06140 Eigenvalues --- 0.06409 0.07966 0.11292 0.13606 0.14555 Eigenvalues --- 0.14709 0.15653 0.16000 0.16000 0.16000 Eigenvalues --- 0.16063 0.16135 0.16244 0.16482 0.16890 Eigenvalues --- 0.22978 0.27329 0.31257 0.32123 0.33861 Eigenvalues --- 0.33947 0.34433 0.34668 0.34762 0.34770 Eigenvalues --- 0.34809 0.34836 0.34873 0.34891 0.35195 Eigenvalues --- 0.37593 0.46767 0.53938 Use linear search instead of GDIIS. RFO step: Lambda=-5.20091365D-03 EMin=-5.20006429D-03 I= 1 Eig= -5.20D-03 Dot1= -3.99D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.99D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.10D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07282026 RMS(Int)= 0.00614199 Iteration 2 RMS(Cart)= 0.00640525 RMS(Int)= 0.00066396 Iteration 3 RMS(Cart)= 0.00006019 RMS(Int)= 0.00066080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85736 0.00006 0.00000 0.13688 0.13688 2.99423 R2 2.87401 0.00001 0.00000 0.01991 0.01991 2.89392 R3 2.84645 -0.00003 0.00000 -0.04529 -0.04529 2.80116 R4 2.85814 -0.00004 0.00000 -0.09331 -0.09331 2.76482 R5 2.06079 0.00000 0.00000 -0.01648 -0.01648 2.04431 R6 2.05540 0.00002 0.00000 -0.00128 -0.00128 2.05412 R7 2.05941 0.00000 0.00000 -0.00259 -0.00259 2.05682 R8 2.07410 -0.00001 0.00000 0.00568 0.00568 2.07978 R9 2.07410 0.00001 0.00000 0.01775 0.01775 2.09185 R10 2.62063 -0.00006 0.00000 -0.07439 -0.07439 2.54624 R11 2.05944 0.00001 0.00000 0.00063 0.00063 2.06007 R12 2.06063 0.00002 0.00000 0.01448 0.01448 2.07511 R13 2.06077 -0.00002 0.00000 -0.00526 -0.00526 2.05551 R14 2.06072 0.00001 0.00000 -0.00027 -0.00027 2.06046 R15 2.05939 0.00000 0.00000 0.00869 0.00869 2.06808 R16 2.05540 0.00001 0.00000 0.00966 0.00966 2.06506 R17 1.82826 0.00000 0.00000 -0.00552 -0.00552 1.82274 A1 1.91351 -0.00001 0.00000 -0.03881 -0.03857 1.87493 A2 1.91606 0.00000 0.00000 -0.02477 -0.02445 1.89161 A3 1.91234 0.00000 0.00000 -0.00777 -0.00743 1.90491 A4 1.89280 0.00001 0.00000 0.02504 0.02386 1.91666 A5 1.91309 0.00001 0.00000 0.01654 0.01552 1.92861 A6 1.91594 -0.00001 0.00000 0.03001 0.02940 1.94534 A7 1.89664 -0.00001 0.00000 -0.06810 -0.07001 1.82663 A8 1.89513 -0.00002 0.00000 -0.04627 -0.04802 1.84710 A9 1.89153 -0.00001 0.00000 -0.05857 -0.06052 1.83101 A10 1.92376 0.00001 0.00000 0.05946 0.05738 1.98114 A11 1.92119 0.00001 0.00000 0.06550 0.06295 1.98414 A12 1.93470 0.00002 0.00000 0.04188 0.03970 1.97440 A13 1.85714 0.00000 0.00000 -0.01987 -0.01995 1.83720 A14 1.85705 -0.00001 0.00000 -0.02594 -0.02597 1.83108 A15 1.85199 -0.00003 0.00000 -0.01528 -0.01500 1.83698 A16 1.91693 0.00000 0.00000 -0.03556 -0.03707 1.87985 A17 1.98527 0.00001 0.00000 0.03577 0.03539 2.02067 A18 1.98500 0.00003 0.00000 0.05232 0.05200 2.03700 A19 1.89514 -0.00001 0.00000 -0.00241 -0.00252 1.89261 A20 1.90554 -0.00001 0.00000 0.01006 0.01005 1.91558 A21 1.90528 0.00002 0.00000 0.02398 0.02384 1.92912 A22 1.91680 0.00000 0.00000 -0.01801 -0.01799 1.89881 A23 1.91665 0.00000 0.00000 0.01541 0.01518 1.93183 A24 1.92410 0.00000 0.00000 -0.02837 -0.02842 1.89569 A25 1.89640 0.00001 0.00000 0.02174 0.02079 1.91719 A26 1.89114 0.00002 0.00000 0.04724 0.04669 1.93784 A27 1.89486 0.00002 0.00000 0.04642 0.04562 1.94048 A28 1.92166 -0.00002 0.00000 -0.02767 -0.02832 1.89333 A29 1.92384 -0.00002 0.00000 -0.00486 -0.00598 1.91786 A30 1.93501 -0.00001 0.00000 -0.07884 -0.07925 1.85576 A31 1.92824 -0.00001 0.00000 0.03214 0.03214 1.96038 D1 -1.06943 0.00000 0.00000 0.03835 0.03832 -1.03111 D2 1.02330 0.00000 0.00000 0.04340 0.04319 1.06648 D3 3.12622 0.00000 0.00000 0.03258 0.03228 -3.12469 D4 1.00819 0.00001 0.00000 0.03030 0.03068 1.03888 D5 3.10092 0.00000 0.00000 0.03535 0.03555 3.13647 D6 -1.07934 0.00001 0.00000 0.02452 0.02465 -1.05470 D7 3.11353 0.00000 0.00000 0.04693 0.04702 -3.12264 D8 -1.07693 0.00000 0.00000 0.05197 0.05189 -1.02505 D9 1.02599 0.00000 0.00000 0.04115 0.04098 1.06697 D10 1.06861 0.00001 0.00000 0.08323 0.08290 1.15151 D11 3.11215 0.00000 0.00000 0.02036 0.02053 3.13268 D12 -1.05140 0.00001 0.00000 0.05986 0.05976 -0.99163 D13 -1.02329 0.00000 0.00000 0.12109 0.12104 -0.90225 D14 1.02024 0.00000 0.00000 0.05823 0.05867 1.07891 D15 3.13989 0.00001 0.00000 0.09772 0.09790 -3.04540 D16 -3.11480 0.00000 0.00000 0.05984 0.05950 -3.05530 D17 -1.07126 -0.00001 0.00000 -0.00303 -0.00287 -1.07413 D18 1.04838 0.00000 0.00000 0.03647 0.03636 1.08474 D19 1.05075 0.00001 0.00000 0.08570 0.08579 1.13655 D20 3.14027 0.00000 0.00000 0.06838 0.06838 -3.07454 D21 -1.03843 0.00000 0.00000 0.05446 0.05443 -0.98400 D22 3.14106 0.00000 0.00000 0.03907 0.03885 -3.10327 D23 -1.05261 -0.00001 0.00000 0.02174 0.02144 -1.03117 D24 1.05188 -0.00001 0.00000 0.00782 0.00749 1.05937 D25 -1.05240 0.00001 0.00000 0.09200 0.09233 -0.96008 D26 1.03711 0.00000 0.00000 0.07467 0.07491 1.11202 D27 -3.14159 0.00001 0.00000 0.06076 0.06097 -3.08062 D28 -3.11520 0.00000 0.00000 0.06627 0.06636 -3.04884 D29 -1.02746 -0.00001 0.00000 0.07276 0.07279 -0.95467 D30 1.07546 0.00000 0.00000 0.03244 0.03221 1.10768 D31 1.06750 0.00001 0.00000 0.10856 0.10876 1.17626 D32 -3.12794 0.00000 0.00000 0.11505 0.11519 -3.01275 D33 -1.02502 0.00001 0.00000 0.07473 0.07462 -0.95041 D34 -1.00979 0.00000 0.00000 0.04963 0.04971 -0.96008 D35 1.07795 -0.00001 0.00000 0.05612 0.05615 1.13410 D36 -3.10231 0.00000 0.00000 0.01579 0.01557 -3.08675 D37 3.13065 0.00000 0.00000 -0.21549 -0.21546 2.91519 D38 1.09502 0.00001 0.00000 -0.20096 -0.20032 0.89470 D39 -1.11716 -0.00002 0.00000 -0.22843 -0.22909 -1.34625 Item Value Threshold Converged? Maximum Force 0.000062 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.440718 0.000060 NO RMS Displacement 0.074820 0.000040 NO Predicted change in Energy=-9.694491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.628162 -2.943601 -0.005832 2 6 0 -5.212127 -2.926014 -0.042226 3 1 0 -5.473608 -1.876740 -0.072997 4 1 0 -5.494165 -3.469704 -0.940229 5 1 0 -5.518872 -3.426311 0.874437 6 6 0 -3.132510 -2.227783 -1.265638 7 1 0 -3.449341 -1.180454 -1.147403 8 1 0 -2.028268 -2.255705 -1.193349 9 6 0 -3.180105 -2.206902 1.199887 10 1 0 -3.510744 -2.755625 2.081924 11 1 0 -2.083758 -2.145967 1.211535 12 1 0 -3.584026 -1.196950 1.201885 13 6 0 -3.164011 -4.331000 0.011342 14 1 0 -2.080608 -4.357440 0.131315 15 1 0 -3.618171 -4.886860 0.837435 16 1 0 -3.449428 -4.854207 -0.904609 17 8 0 -3.689160 -2.895677 -2.294997 18 1 0 -3.609654 -2.416596 -3.128374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.584480 0.000000 3 H 2.132692 1.081803 0.000000 4 H 2.152172 1.086993 1.813849 0.000000 5 H 2.140716 1.088421 1.816825 1.815352 0.000000 6 C 1.531397 2.511786 2.650729 2.688061 3.422150 7 H 2.108043 2.715845 2.395166 3.076507 3.662604 8 H 2.107856 3.451283 3.642688 3.681074 4.222602 9 C 1.482309 2.487785 2.643747 3.395531 2.657575 10 H 2.099488 2.726857 3.044498 3.684736 2.437298 11 H 2.122119 3.459347 3.635051 4.244201 3.681429 12 H 2.123987 2.681080 2.378647 3.660969 2.970001 13 C 1.463082 2.484277 3.371165 2.660251 2.666227 14 H 2.100637 3.447536 4.208096 3.686279 3.638803 15 H 2.118361 2.675708 3.651350 2.947503 2.397339 16 H 2.119000 2.751134 3.695159 2.469628 3.080014 17 O 2.290479 2.719435 3.026512 2.328722 3.697936 18 H 3.166756 3.514504 3.619544 3.073825 4.548311 6 7 8 9 10 6 C 0.000000 7 H 1.100572 0.000000 8 H 1.106958 1.782617 0.000000 9 C 2.466073 2.576015 2.656442 0.000000 10 H 3.409964 3.593534 3.629748 1.090142 0.000000 11 H 2.691275 2.891646 2.408025 1.098101 1.779199 12 H 2.712039 2.353203 3.046062 1.087732 1.791454 13 C 2.460731 3.368983 2.654815 2.434069 2.624756 14 H 2.755616 3.688061 2.484908 2.641127 2.901030 15 H 3.424832 4.207794 3.684406 2.739606 2.470315 16 H 2.669998 3.681768 2.975783 3.392589 3.650642 17 O 1.347413 2.077614 2.093265 3.598300 4.382795 18 H 1.932124 2.340512 2.504195 4.354576 5.222254 11 12 13 14 15 11 H 0.000000 12 H 1.775255 0.000000 13 C 2.716943 3.378769 0.000000 14 H 2.461198 3.659930 1.090346 0.000000 15 H 3.163363 3.708022 1.094381 1.772848 0.000000 16 H 3.698335 4.222673 1.092783 1.787060 1.750502 17 O 3.928759 3.889077 2.766791 3.257481 3.712409 18 H 4.608298 4.498816 3.704236 4.090286 4.672250 16 17 18 16 H 0.000000 17 O 2.413813 0.000000 18 H 3.303446 0.964551 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): 4.5753404 2.7844791 2.7589098 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 287.2575095040 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= 4.50D-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= 0.004009 0.000700 -0.004967 Rot= 1.000000 0.000580 -0.000050 0.000126 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.387067577 A.U. after 13 cycles NFock= 13 Conv=0.38D-09 -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 -0.034780100 0.015443632 -0.009402664 2 6 0.033319760 -0.006473603 0.001761159 3 1 -0.007731056 0.002437017 0.000191710 4 1 -0.004064041 0.002018268 0.001584371 5 1 -0.004847532 0.002012734 -0.000826225 6 6 0.013689835 0.013268224 0.029757014 7 1 -0.001446670 -0.001025500 -0.002897554 8 1 -0.003500037 -0.002627477 -0.004511437 9 6 0.012425658 0.001550671 0.008278966 10 1 -0.000590930 0.001688308 0.000747011 11 1 -0.003487141 -0.001507214 -0.000765814 12 1 -0.002834108 0.000645111 -0.000242500 13 6 0.006332356 -0.028870929 0.001456885 14 1 0.001146302 0.000720801 -0.001156779 15 1 0.000386924 0.005477970 0.001897183 16 1 0.001749125 0.005819719 -0.001054338 17 8 -0.006437596 -0.011951163 -0.022875793 18 1 0.000669252 0.001373432 -0.001941195 ------------------------------------------------------------------- Cartesian Forces: Max 0.034780100 RMS 0.010563628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026584695 RMS 0.004941357 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 ITU= 0 0 0 0 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 -0.99677. Iteration 1 RMS(Cart)= 0.07230519 RMS(Int)= 0.00597620 Iteration 2 RMS(Cart)= 0.00608307 RMS(Int)= 0.00007568 Iteration 3 RMS(Cart)= 0.00007402 RMS(Int)= 0.00000213 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99423 -0.01673 -0.13643 0.00000 -0.13643 2.85780 R2 2.89392 0.00254 -0.01985 0.00000 -0.01985 2.87407 R3 2.80116 0.00937 0.04515 0.00000 0.04515 2.84630 R4 2.76482 0.01904 0.09301 0.00000 0.09301 2.85783 R5 2.04431 0.00423 0.01642 0.00000 0.01642 2.06073 R6 2.05412 -0.00126 0.00128 0.00000 0.00128 2.05539 R7 2.05682 -0.00025 0.00258 0.00000 0.00258 2.05940 R8 2.07978 -0.00087 -0.00566 0.00000 -0.00566 2.07412 R9 2.09185 -0.00372 -0.01769 0.00000 -0.01769 2.07416 R10 2.54624 0.02658 0.07415 0.00000 0.07415 2.62039 R11 2.06007 -0.00007 -0.00063 0.00000 -0.00063 2.05944 R12 2.07511 -0.00357 -0.01443 0.00000 -0.01443 2.06068 R13 2.05551 0.00165 0.00524 0.00000 0.00524 2.06076 R14 2.06046 0.00099 0.00027 0.00000 0.00027 2.06072 R15 2.06808 -0.00151 -0.00866 0.00000 -0.00866 2.05942 R16 2.06506 -0.00236 -0.00963 0.00000 -0.00963 2.05544 R17 1.82274 0.00241 0.00551 0.00000 0.00551 1.82824 A1 1.87493 0.00231 0.03845 0.00000 0.03845 1.91338 A2 1.89161 0.00021 0.02437 0.00000 0.02437 1.91598 A3 1.90491 -0.00006 0.00740 0.00000 0.00740 1.91231 A4 1.91666 -0.00121 -0.02378 0.00000 -0.02378 1.89288 A5 1.92861 -0.00071 -0.01547 0.00000 -0.01547 1.91314 A6 1.94534 -0.00041 -0.02930 0.00000 -0.02930 1.91603 A7 1.82663 0.00902 0.06979 0.00000 0.06979 1.89642 A8 1.84710 0.00516 0.04787 0.00000 0.04787 1.89498 A9 1.83101 0.00610 0.06032 0.00000 0.06033 1.89134 A10 1.98114 -0.00590 -0.05719 0.00000 -0.05718 1.92396 A11 1.98414 -0.00646 -0.06274 0.00000 -0.06274 1.92140 A12 1.97440 -0.00437 -0.03957 0.00000 -0.03956 1.93484 A13 1.83720 -0.00082 0.01988 0.00000 0.01988 1.85708 A14 1.83108 -0.00064 0.02589 0.00000 0.02589 1.85697 A15 1.83698 0.01065 0.01495 0.00000 0.01495 1.85194 A16 1.87985 0.00213 0.03695 0.00000 0.03696 1.91681 A17 2.02067 -0.00370 -0.03528 0.00000 -0.03528 1.98539 A18 2.03700 -0.00648 -0.05183 0.00000 -0.05183 1.98517 A19 1.89261 0.00237 0.00251 0.00000 0.00252 1.89513 A20 1.91558 -0.00151 -0.01001 0.00000 -0.01001 1.90557 A21 1.92912 -0.00224 -0.02376 0.00000 -0.02376 1.90536 A22 1.89881 0.00012 0.01793 0.00000 0.01793 1.91674 A23 1.93183 -0.00094 -0.01513 0.00000 -0.01513 1.91670 A24 1.89569 0.00219 0.02833 0.00000 0.02833 1.92401 A25 1.91719 0.00046 -0.02072 0.00000 -0.02072 1.89647 A26 1.93784 -0.00535 -0.04654 0.00000 -0.04654 1.89130 A27 1.94048 -0.00505 -0.04547 0.00000 -0.04547 1.89501 A28 1.89333 0.00237 0.02823 0.00000 0.02823 1.92157 A29 1.91786 0.00128 0.00596 0.00000 0.00597 1.92383 A30 1.85576 0.00663 0.07899 0.00000 0.07899 1.93476 A31 1.96038 -0.00077 -0.03204 0.00000 -0.03204 1.92834 D1 -1.03111 0.00007 -0.03819 0.00000 -0.03819 -1.06930 D2 1.06648 0.00009 -0.04305 0.00000 -0.04305 1.02344 D3 -3.12469 0.00046 -0.03217 0.00000 -0.03217 3.12633 D4 1.03888 0.00002 -0.03058 0.00000 -0.03058 1.00829 D5 3.13647 0.00004 -0.03544 0.00000 -0.03544 3.10103 D6 -1.05470 0.00041 -0.02457 0.00000 -0.02457 -1.07926 D7 -3.12264 -0.00039 -0.04686 0.00000 -0.04686 3.11368 D8 -1.02505 -0.00037 -0.05172 0.00000 -0.05172 -1.07677 D9 1.06697 0.00000 -0.04085 0.00000 -0.04085 1.02612 D10 1.15151 -0.00072 -0.08263 0.00000 -0.08263 1.06888 D11 3.13268 0.00106 -0.02047 0.00000 -0.02047 3.11221 D12 -0.99163 -0.00138 -0.05957 0.00000 -0.05957 -1.05120 D13 -0.90225 -0.00163 -0.12065 0.00000 -0.12065 -1.02290 D14 1.07891 0.00015 -0.05848 0.00000 -0.05848 1.02043 D15 -3.04540 -0.00229 -0.09758 0.00000 -0.09758 3.14020 D16 -3.05530 0.00020 -0.05930 0.00000 -0.05930 -3.11460 D17 -1.07413 0.00198 0.00286 0.00000 0.00286 -1.07127 D18 1.08474 -0.00046 -0.03624 0.00000 -0.03624 1.04850 D19 1.13655 -0.00141 -0.08552 0.00000 -0.08552 1.05103 D20 -3.07454 -0.00074 -0.06816 0.00000 -0.06816 3.14049 D21 -0.98400 -0.00039 -0.05426 0.00000 -0.05426 -1.03825 D22 -3.10327 0.00080 -0.03873 0.00000 -0.03873 3.14119 D23 -1.03117 0.00148 -0.02137 0.00000 -0.02137 -1.05254 D24 1.05937 0.00183 -0.00747 0.00000 -0.00747 1.05190 D25 -0.96008 -0.00123 -0.09203 0.00000 -0.09203 -1.05211 D26 1.11202 -0.00055 -0.07467 0.00000 -0.07467 1.03735 D27 -3.08062 -0.00020 -0.06077 0.00000 -0.06077 -3.14139 D28 -3.04884 0.00026 -0.06614 0.00000 -0.06614 -3.11498 D29 -0.95467 0.00010 -0.07256 0.00000 -0.07256 -1.02722 D30 1.10768 0.00168 -0.03211 0.00000 -0.03211 1.07557 D31 1.17626 -0.00211 -0.10841 0.00000 -0.10841 1.06785 D32 -3.01275 -0.00227 -0.11482 0.00000 -0.11482 -3.12757 D33 -0.95041 -0.00069 -0.07437 0.00000 -0.07437 -1.02478 D34 -0.96008 0.00022 -0.04955 0.00000 -0.04955 -1.00963 D35 1.13410 0.00006 -0.05596 0.00000 -0.05597 1.07813 D36 -3.08675 0.00165 -0.01552 0.00000 -0.01552 -3.10226 D37 2.91519 0.00054 0.21477 0.00000 0.21477 3.12996 D38 0.89470 -0.00358 0.19967 0.00000 0.19967 1.09437 D39 -1.34625 0.00356 0.22835 0.00000 0.22835 -1.11790 Item Value Threshold Converged? Maximum Force 0.026585 0.000015 NO RMS Force 0.004941 0.000010 NO Maximum Displacement 0.439295 0.000060 NO RMS Displacement 0.074579 0.000040 NO Predicted change in Energy=-1.467710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675763 -2.929201 -0.008521 2 6 0 -5.188045 -2.927814 -0.008624 3 1 0 -5.535949 -1.894680 0.019166 4 1 0 -5.534891 -3.417279 -0.915896 5 1 0 -5.531969 -3.462521 0.876499 6 6 0 -3.164113 -2.207447 -1.245615 7 1 0 -3.536176 -1.176986 -1.179345 8 1 0 -2.068698 -2.212863 -1.176631 9 6 0 -3.165530 -2.206335 1.210397 10 1 0 -3.531349 -2.721642 2.098272 11 1 0 -2.075131 -2.214109 1.201289 12 1 0 -3.535557 -1.180585 1.199445 13 6 0 -3.170573 -4.354625 -0.007073 14 1 0 -2.080555 -4.338443 0.020472 15 1 0 -3.560152 -4.856054 0.878622 16 1 0 -3.516592 -4.845796 -0.913766 17 8 0 -3.658487 -2.910932 -2.333504 18 1 0 -3.377189 -2.496227 -3.161078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512283 0.000000 3 H 2.128683 1.090493 0.000000 4 H 2.125537 1.087668 1.786798 0.000000 5 H 2.124427 1.089788 1.786942 1.792969 0.000000 6 C 1.520893 2.478987 2.706122 2.681976 3.418379 7 H 2.112006 2.676688 2.439386 3.013831 3.665154 8 H 2.111937 3.406717 3.681440 3.678735 4.215594 9 C 1.506198 2.469233 2.671151 3.406079 2.699911 10 H 2.121913 2.688151 3.004159 3.685553 2.458477 11 H 2.130028 3.415186 3.671064 4.230842 3.689681 12 H 2.129905 2.691274 2.429930 3.670804 3.049129 13 C 1.512300 2.471029 3.412773 2.700847 2.674460 14 H 2.128731 3.412802 4.232225 3.695642 3.662278 15 H 2.124418 2.674949 3.662264 3.031496 2.414540 16 H 2.125592 2.700314 3.695571 2.472690 3.029891 17 O 2.325119 2.782966 3.176899 2.405596 3.757433 18 H 3.196127 3.661070 3.890508 3.247284 4.677481 6 7 8 9 10 6 C 0.000000 7 H 1.097575 0.000000 8 H 1.097598 1.796257 0.000000 9 C 2.456013 2.628271 2.626973 0.000000 10 H 3.403063 3.623363 3.622595 1.089811 0.000000 11 H 2.678295 2.979546 2.377929 1.090465 1.784024 12 H 2.677822 2.378793 2.977081 1.090506 1.784031 13 C 2.478790 3.406652 2.677524 2.469293 2.688731 14 H 2.705221 3.681468 2.439526 2.671887 3.006011 15 H 3.418238 4.215608 3.665373 2.699410 2.458473 16 H 2.682397 3.678462 3.016260 3.406180 3.685732 17 O 1.386650 2.086530 2.086404 3.646738 4.437638 18 H 1.948793 2.385987 2.393840 4.386186 5.266435 11 12 13 14 15 11 H 0.000000 12 H 1.789139 0.000000 13 C 2.691086 3.415176 0.000000 14 H 2.430464 3.671387 1.090487 0.000000 15 H 3.047831 3.689527 1.089798 1.787051 0.000000 16 H 3.671109 4.230814 1.087689 1.786731 1.792946 17 O 3.935395 3.935853 2.781113 3.173147 3.756451 18 H 4.561271 4.557428 3.666617 3.898369 4.682034 16 17 18 16 H 0.000000 17 O 2.404057 0.000000 18 H 3.254277 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): 4.5732872 2.7358779 2.7260298 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 286.0264748837 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= 0.000216 -0.000248 -0.000116 Rot= 1.000000 0.000007 -0.000003 0.000019 Ang= 0.00 deg. B after Tr= -0.003793 -0.000955 0.004851 Rot= 1.000000 -0.000573 0.000047 -0.000108 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393219240 A.U. after 8 cycles NFock= 8 Conv=0.67D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007726 0.000010359 0.000008588 2 6 0.000034254 -0.000023003 0.000019356 3 1 -0.000015340 0.000006334 -0.000005182 4 1 -0.000002275 0.000000419 -0.000017355 5 1 -0.000004635 0.000009813 0.000004452 6 6 -0.000004329 0.000038132 -0.000014988 7 1 0.000004723 -0.000008618 -0.000002485 8 1 -0.000001674 -0.000008459 0.000012359 9 6 -0.000009535 0.000030918 -0.000013486 10 1 -0.000004171 -0.000008099 0.000007986 11 1 0.000003499 -0.000010772 -0.000004604 12 1 0.000001042 -0.000014175 0.000010232 13 6 -0.000053198 -0.000008898 0.000008264 14 1 0.000015102 -0.000012414 0.000001531 15 1 0.000019971 0.000009676 0.000002061 16 1 0.000016413 0.000001407 -0.000005502 17 8 -0.000002832 -0.000025508 -0.000007095 18 1 -0.000004740 0.000012887 -0.000004131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053198 RMS 0.000014906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017596 RMS 0.000007685 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00062 0.00007 0.00241 0.00296 0.00592 Eigenvalues --- 0.04100 0.04629 0.04931 0.05353 0.05819 Eigenvalues --- 0.05870 0.05879 0.05906 0.05932 0.06082 Eigenvalues --- 0.06401 0.10518 0.12747 0.13551 0.14424 Eigenvalues --- 0.14595 0.14848 0.15675 0.16000 0.16000 Eigenvalues --- 0.16007 0.16079 0.16254 0.16350 0.16760 Eigenvalues --- 0.21999 0.27244 0.30595 0.31032 0.32650 Eigenvalues --- 0.33883 0.34007 0.34483 0.34735 0.34769 Eigenvalues --- 0.34805 0.34836 0.34851 0.34901 0.35174 Eigenvalues --- 0.35902 0.46929 0.53926 RFO step: Lambda=-6.17134596D-04 EMin=-6.16946841D-04 I= 1 Eig= -6.17D-04 Dot1= -6.48D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.48D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.02D-07. Quartic linear search produced a step of -0.00611. Iteration 1 RMS(Cart)= 0.02896881 RMS(Int)= 0.02609133 Iteration 2 RMS(Cart)= 0.02278486 RMS(Int)= 0.00158138 Iteration 3 RMS(Cart)= 0.00156269 RMS(Int)= 0.00000931 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000885 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 -0.00001 0.00000 0.00492 0.00492 2.86272 R2 2.87407 0.00001 0.00000 -0.00087 -0.00087 2.87320 R3 2.84630 0.00000 0.00000 0.00197 0.00197 2.84828 R4 2.85783 0.00001 0.00000 0.00422 0.00422 2.86205 R5 2.06073 0.00001 0.00000 0.00059 0.00059 2.06132 R6 2.05539 0.00001 0.00000 0.00060 0.00060 2.05599 R7 2.05940 0.00000 0.00000 0.00006 0.00006 2.05946 R8 2.07412 -0.00001 0.00000 -0.00150 -0.00150 2.07262 R9 2.07416 0.00000 0.00000 0.00122 0.00122 2.07538 R10 2.62039 0.00002 0.00000 0.00173 0.00173 2.62212 R11 2.05944 0.00001 0.00000 0.00034 0.00034 2.05979 R12 2.06068 0.00000 0.00000 0.00011 0.00011 2.06079 R13 2.06076 -0.00001 0.00000 -0.00043 -0.00043 2.06032 R14 2.06072 0.00001 0.00000 0.00053 0.00053 2.06125 R15 2.05942 -0.00001 0.00000 -0.00006 -0.00006 2.05936 R16 2.05544 0.00000 0.00000 0.00029 0.00029 2.05572 R17 1.82824 0.00001 0.00000 0.00002 0.00002 1.82827 A1 1.91338 -0.00001 0.00000 0.00330 0.00328 1.91666 A2 1.91598 0.00001 0.00000 0.00443 0.00441 1.92039 A3 1.91231 0.00000 0.00000 -0.00184 -0.00184 1.91048 A4 1.89288 0.00000 0.00000 0.00265 0.00263 1.89550 A5 1.91314 0.00001 0.00000 -0.00615 -0.00614 1.90700 A6 1.91603 -0.00001 0.00000 -0.00235 -0.00235 1.91368 A7 1.89642 0.00002 0.00000 0.00471 0.00471 1.90113 A8 1.89498 -0.00001 0.00000 0.00105 0.00105 1.89603 A9 1.89134 0.00001 0.00000 0.00267 0.00267 1.89401 A10 1.92396 -0.00001 0.00000 -0.00269 -0.00270 1.92126 A11 1.92140 -0.00001 0.00000 -0.00389 -0.00390 1.91750 A12 1.93484 0.00000 0.00000 -0.00154 -0.00155 1.93329 A13 1.85708 0.00000 0.00000 0.00553 0.00553 1.86261 A14 1.85697 -0.00001 0.00000 -0.00631 -0.00634 1.85063 A15 1.85194 0.00000 0.00000 -0.00491 -0.00493 1.84701 A16 1.91681 0.00000 0.00000 0.00132 0.00134 1.91815 A17 1.98539 0.00000 0.00000 0.00697 0.00697 1.99236 A18 1.98517 0.00001 0.00000 -0.00320 -0.00325 1.98192 A19 1.89513 -0.00001 0.00000 -0.00022 -0.00022 1.89491 A20 1.90557 -0.00002 0.00000 -0.00101 -0.00101 1.90456 A21 1.90536 0.00002 0.00000 0.00258 0.00258 1.90794 A22 1.91674 0.00000 0.00000 -0.00085 -0.00085 1.91589 A23 1.91670 0.00000 0.00000 -0.00100 -0.00100 1.91570 A24 1.92401 0.00001 0.00000 0.00051 0.00052 1.92453 A25 1.89647 0.00001 0.00000 0.00210 0.00210 1.89857 A26 1.89130 0.00000 0.00000 -0.00295 -0.00295 1.88835 A27 1.89501 0.00001 0.00000 0.00263 0.00263 1.89764 A28 1.92157 -0.00001 0.00000 -0.00027 -0.00027 1.92130 A29 1.92383 -0.00001 0.00000 -0.00420 -0.00420 1.91963 A30 1.93476 0.00001 0.00000 0.00276 0.00276 1.93752 A31 1.92834 -0.00001 0.00000 -0.00147 -0.00147 1.92687 D1 -1.06930 0.00000 0.00000 -0.03843 -0.03844 -1.10774 D2 1.02344 0.00000 0.00000 -0.03832 -0.03833 0.98511 D3 3.12633 0.00000 0.00000 -0.03801 -0.03801 3.08831 D4 1.00829 0.00001 0.00000 -0.03049 -0.03048 0.97781 D5 3.10103 0.00000 0.00000 -0.03038 -0.03037 3.07066 D6 -1.07926 0.00001 0.00000 -0.03006 -0.03006 -1.10932 D7 3.11368 0.00000 0.00000 -0.03178 -0.03178 3.08190 D8 -1.07677 -0.00001 0.00000 -0.03167 -0.03167 -1.10843 D9 1.02612 0.00000 0.00000 -0.03135 -0.03135 0.99477 D10 1.06888 0.00000 0.00000 -0.02236 -0.02236 1.04653 D11 3.11221 0.00000 0.00000 -0.02122 -0.02123 3.09098 D12 -1.05120 0.00000 0.00000 -0.03078 -0.03076 -1.08196 D13 -1.02290 0.00000 0.00000 -0.03128 -0.03128 -1.05418 D14 1.02043 0.00000 0.00000 -0.03014 -0.03016 0.99028 D15 3.14020 0.00000 0.00000 -0.03969 -0.03969 3.10052 D16 -3.11460 0.00000 0.00000 -0.02640 -0.02640 -3.14100 D17 -1.07127 0.00000 0.00000 -0.02525 -0.02527 -1.09654 D18 1.04850 0.00000 0.00000 -0.03481 -0.03480 1.01370 D19 1.05103 0.00000 0.00000 -0.00417 -0.00417 1.04686 D20 3.14049 -0.00001 0.00000 -0.00592 -0.00592 3.13457 D21 -1.03825 0.00000 0.00000 -0.00433 -0.00434 -1.04259 D22 3.14119 0.00000 0.00000 0.00406 0.00407 -3.13793 D23 -1.05254 -0.00001 0.00000 0.00231 0.00232 -1.05023 D24 1.05190 0.00000 0.00000 0.00390 0.00390 1.05580 D25 -1.05211 0.00001 0.00000 -0.00319 -0.00319 -1.05530 D26 1.03735 0.00000 0.00000 -0.00494 -0.00494 1.03241 D27 -3.14139 0.00001 0.00000 -0.00336 -0.00336 3.13844 D28 -3.11498 0.00000 0.00000 0.00692 0.00693 -3.10806 D29 -1.02722 -0.00001 0.00000 0.00610 0.00610 -1.02112 D30 1.07557 0.00000 0.00000 0.00923 0.00923 1.08480 D31 1.06785 0.00000 0.00000 0.00782 0.00782 1.07567 D32 -3.12757 0.00000 0.00000 0.00700 0.00700 -3.12057 D33 -1.02478 0.00001 0.00000 0.01013 0.01013 -1.01465 D34 -1.00963 0.00000 0.00000 0.00975 0.00975 -0.99988 D35 1.07813 -0.00001 0.00000 0.00893 0.00892 1.08705 D36 -3.10226 0.00000 0.00000 0.01206 0.01205 -3.09021 D37 3.12996 0.00000 0.00000 -0.33030 -0.33030 2.79966 D38 1.09437 0.00000 0.00000 -0.33770 -0.33770 0.75667 D39 -1.11790 -0.00001 0.00000 -0.34286 -0.34284 -1.46074 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.345820 0.000060 NO RMS Displacement 0.048555 0.000040 NO Predicted change in Energy=-1.175082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.667507 -2.927717 -0.009536 2 6 0 -5.182292 -2.924632 -0.026732 3 1 0 -5.534620 -1.893623 0.025568 4 1 0 -5.520412 -3.388495 -0.950969 5 1 0 -5.539414 -3.482374 0.838767 6 6 0 -3.136545 -2.220963 -1.246587 7 1 0 -3.522562 -1.194877 -1.213865 8 1 0 -2.043028 -2.212422 -1.145172 9 6 0 -3.163603 -2.202661 1.212001 10 1 0 -3.541487 -2.711973 2.098505 11 1 0 -2.073220 -2.219946 1.213271 12 1 0 -3.525000 -1.174153 1.195606 13 6 0 -3.165908 -4.356717 0.003449 14 1 0 -2.076203 -4.345962 0.050381 15 1 0 -3.573508 -4.852424 0.884203 16 1 0 -3.493932 -4.850314 -0.908779 17 8 0 -3.587290 -2.962907 -2.329034 18 1 0 -3.560189 -2.431381 -3.136969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514886 0.000000 3 H 2.134642 1.090803 0.000000 4 H 2.128819 1.087983 1.785629 0.000000 5 H 2.128685 1.089818 1.784782 1.792297 0.000000 6 C 1.520433 2.483601 2.734282 2.670831 3.422520 7 H 2.115219 2.675078 2.464310 2.978670 3.676090 8 H 2.107190 3.407804 3.696415 3.676011 4.215864 9 C 1.507242 2.476047 2.669242 3.411626 2.724234 10 H 2.122796 2.693343 2.989873 3.697717 2.484385 11 H 2.130246 3.420602 3.674020 4.234687 3.707894 12 H 2.132524 2.702758 2.434173 3.673249 3.084329 13 C 1.514533 2.473375 3.417327 2.718834 2.663787 14 H 2.132429 3.416711 4.239721 3.712414 3.655293 15 H 2.124170 2.671024 3.652084 3.049815 2.396640 16 H 2.129588 2.708656 3.712066 2.499063 3.018140 17 O 2.321151 2.801087 3.237223 2.411876 3.757073 18 H 3.168391 3.542328 3.766856 3.088225 4.563814 6 7 8 9 10 6 C 0.000000 7 H 1.096782 0.000000 8 H 1.098243 1.796980 0.000000 9 C 2.458805 2.651284 2.609990 0.000000 10 H 3.405101 3.643314 3.607821 1.089993 0.000000 11 H 2.679845 3.007051 2.358649 1.090521 1.783687 12 H 2.685333 2.409561 2.958628 1.090277 1.783364 13 C 2.474853 3.406800 2.679214 2.469931 2.689889 14 H 2.705933 3.690475 2.445903 2.669370 3.001964 15 H 3.414057 4.216886 3.664743 2.701244 2.461115 16 H 2.674944 3.668258 3.019848 3.408356 3.690328 17 O 1.387567 2.091344 2.085546 3.646425 4.434881 18 H 1.948665 2.286632 2.513360 4.373001 5.243021 11 12 13 14 15 11 H 0.000000 12 H 1.789318 0.000000 13 C 2.687643 3.417440 0.000000 14 H 2.423276 3.670275 1.090768 0.000000 15 H 3.047801 3.691747 1.089766 1.787088 0.000000 16 H 3.666109 4.235983 1.087841 1.784465 1.794748 17 O 3.923306 3.953050 2.749681 3.139720 3.727647 18 H 4.602214 4.511437 3.704673 4.003378 4.693767 16 17 18 16 H 0.000000 17 O 2.363926 0.000000 18 H 3.289447 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): 4.5639567 2.7382760 2.7308461 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 285.9798555233 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= 0.028626 -0.020184 0.030424 Rot= 0.999978 0.003837 0.005272 0.000811 Ang= 0.75 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393230109 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001292697 -0.000501514 0.001936053 2 6 0.000672242 0.000324509 0.000220886 3 1 0.000727705 0.000202448 0.000052283 4 1 0.000700538 -0.000371722 0.000164194 5 1 0.000319988 -0.000013643 0.000044723 6 6 -0.000511160 -0.001503587 -0.000150401 7 1 0.000023655 -0.000265082 -0.000404316 8 1 -0.000386377 0.000007229 -0.000567662 9 6 -0.000532946 -0.000726698 -0.000056660 10 1 0.000016870 0.000042610 -0.000037862 11 1 -0.000085923 0.000054276 -0.000048792 12 1 -0.000144455 0.000158850 -0.000279426 13 6 -0.000015848 0.000228408 0.000351897 14 1 -0.000140911 0.000408419 0.000047277 15 1 0.000069165 -0.000197264 -0.000123472 16 1 -0.000445653 0.000102541 0.000311924 17 8 0.001383660 0.002418012 -0.001442006 18 1 -0.000357854 -0.000367794 -0.000018641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418012 RMS 0.000647671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004176554 RMS 0.000704743 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 Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00238 0.00254 0.00302 0.00612 Eigenvalues --- 0.04611 0.04842 0.04944 0.05483 0.05805 Eigenvalues --- 0.05854 0.05875 0.05899 0.05923 0.06352 Eigenvalues --- 0.06467 0.10846 0.13222 0.13627 0.14435 Eigenvalues --- 0.14697 0.15618 0.15976 0.16000 0.16001 Eigenvalues --- 0.16071 0.16236 0.16296 0.16769 0.17186 Eigenvalues --- 0.25955 0.28163 0.30935 0.32549 0.33826 Eigenvalues --- 0.34009 0.34421 0.34741 0.34769 0.34810 Eigenvalues --- 0.34836 0.34850 0.34917 0.35173 0.35583 Eigenvalues --- 0.48408 0.53917 1.86559 Eigenvalue 1 is 1.67D-07 Eigenvector: D39 D38 D37 D15 D18 1 -0.57457 -0.56783 -0.55523 -0.06292 -0.05523 D1 D2 D3 D12 D13 1 -0.05112 -0.05086 -0.05045 -0.04948 -0.04928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-3.19791700D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.00555 1.00555 Iteration 1 RMS(Cart)= 0.03045129 RMS(Int)= 0.01495059 Iteration 2 RMS(Cart)= 0.01289379 RMS(Int)= 0.00052715 Iteration 3 RMS(Cart)= 0.00051918 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86272 -0.00243 -0.00495 0.00086 -0.00409 2.85863 R2 2.87320 0.00229 0.00087 -0.00002 0.00085 2.87405 R3 2.84828 -0.00082 -0.00198 0.00032 -0.00166 2.84661 R4 2.86205 -0.00068 -0.00424 0.00090 -0.00334 2.85871 R5 2.06132 -0.00004 -0.00059 0.00017 -0.00042 2.06090 R6 2.05599 -0.00020 -0.00060 0.00016 -0.00044 2.05555 R7 2.05946 -0.00006 -0.00006 0.00001 -0.00005 2.05941 R8 2.07262 -0.00027 0.00151 -0.00032 0.00119 2.07381 R9 2.07538 -0.00044 -0.00123 0.00023 -0.00099 2.07439 R10 2.62212 -0.00029 -0.00174 0.00042 -0.00132 2.62080 R11 2.05979 -0.00006 -0.00035 0.00011 -0.00024 2.05955 R12 2.06079 -0.00009 -0.00011 0.00004 -0.00007 2.06072 R13 2.06032 0.00020 0.00044 -0.00013 0.00031 2.06063 R14 2.06125 -0.00013 -0.00053 0.00016 -0.00038 2.06088 R15 2.05936 -0.00004 0.00006 -0.00005 0.00001 2.05937 R16 2.05572 -0.00017 -0.00029 0.00004 -0.00025 2.05547 R17 1.82827 -0.00020 -0.00002 0.00003 0.00001 1.82828 A1 1.91666 0.00000 -0.00330 0.00058 -0.00271 1.91395 A2 1.92039 -0.00024 -0.00444 0.00074 -0.00369 1.91670 A3 1.91048 0.00002 0.00185 -0.00042 0.00143 1.91190 A4 1.89550 -0.00009 -0.00264 0.00051 -0.00212 1.89338 A5 1.90700 0.00029 0.00618 -0.00093 0.00524 1.91224 A6 1.91368 0.00001 0.00236 -0.00049 0.00187 1.91555 A7 1.90113 -0.00088 -0.00473 0.00088 -0.00385 1.89728 A8 1.89603 -0.00077 -0.00106 0.00007 -0.00099 1.89504 A9 1.89401 -0.00020 -0.00268 0.00058 -0.00210 1.89191 A10 1.92126 0.00086 0.00271 -0.00056 0.00216 1.92341 A11 1.91750 0.00054 0.00392 -0.00077 0.00316 1.92066 A12 1.93329 0.00040 0.00155 -0.00016 0.00140 1.93469 A13 1.86261 -0.00095 -0.00556 0.00097 -0.00459 1.85802 A14 1.85063 -0.00047 0.00637 -0.00130 0.00507 1.85571 A15 1.84701 0.00418 0.00496 -0.00066 0.00430 1.85131 A16 1.91815 0.00030 -0.00134 0.00024 -0.00110 1.91704 A17 1.99236 -0.00149 -0.00701 0.00120 -0.00581 1.98655 A18 1.98192 -0.00133 0.00327 -0.00058 0.00270 1.98462 A19 1.89491 0.00011 0.00022 -0.00012 0.00011 1.89501 A20 1.90456 0.00004 0.00102 -0.00029 0.00073 1.90529 A21 1.90794 -0.00045 -0.00259 0.00056 -0.00203 1.90590 A22 1.91589 0.00002 0.00085 -0.00018 0.00067 1.91657 A23 1.91570 0.00015 0.00101 -0.00020 0.00081 1.91650 A24 1.92453 0.00012 -0.00052 0.00023 -0.00029 1.92424 A25 1.89857 -0.00057 -0.00211 0.00042 -0.00168 1.89688 A26 1.88835 0.00043 0.00297 -0.00048 0.00248 1.89083 A27 1.89764 -0.00026 -0.00265 0.00060 -0.00205 1.89559 A28 1.92130 0.00010 0.00027 -0.00026 0.00001 1.92131 A29 1.91963 0.00046 0.00422 -0.00094 0.00328 1.92291 A30 1.93752 -0.00018 -0.00277 0.00068 -0.00210 1.93542 A31 1.92687 0.00077 0.00148 -0.00031 0.00117 1.92804 D1 -1.10774 0.00028 0.03865 -0.00467 0.03398 -1.07376 D2 0.98511 0.00034 0.03854 -0.00479 0.03375 1.01886 D3 3.08831 0.00026 0.03822 -0.00460 0.03363 3.12194 D4 0.97781 0.00002 0.03065 -0.00322 0.02743 1.00524 D5 3.07066 0.00009 0.03054 -0.00334 0.02720 3.09786 D6 -1.10932 0.00000 0.03022 -0.00315 0.02708 -1.08224 D7 3.08190 -0.00010 0.03195 -0.00362 0.02833 3.11023 D8 -1.10843 -0.00003 0.03184 -0.00374 0.02810 -1.08033 D9 0.99477 -0.00012 0.03153 -0.00355 0.02797 1.02275 D10 1.04653 -0.00001 0.02248 -0.00368 0.01880 1.06533 D11 3.09098 -0.00034 0.02135 -0.00356 0.01779 3.10877 D12 -1.08196 0.00000 0.03093 -0.00523 0.02570 -1.05626 D13 -1.05418 0.00033 0.03146 -0.00525 0.02621 -1.02797 D14 0.99028 0.00000 0.03032 -0.00514 0.02519 1.01547 D15 3.10052 0.00034 0.03991 -0.00680 0.03311 3.13362 D16 -3.14100 0.00020 0.02654 -0.00441 0.02213 -3.11887 D17 -1.09654 -0.00013 0.02541 -0.00430 0.02112 -1.07542 D18 1.01370 0.00021 0.03499 -0.00596 0.02903 1.04273 D19 1.04686 -0.00002 0.00419 -0.00087 0.00332 1.05018 D20 3.13457 0.00010 0.00595 -0.00133 0.00463 3.13919 D21 -1.04259 -0.00001 0.00436 -0.00088 0.00348 -1.03911 D22 -3.13793 -0.00021 -0.00409 0.00061 -0.00348 -3.14142 D23 -1.05023 -0.00010 -0.00233 0.00015 -0.00218 -1.05241 D24 1.05580 -0.00020 -0.00392 0.00059 -0.00333 1.05247 D25 -1.05530 0.00010 0.00321 -0.00051 0.00270 -1.05260 D26 1.03241 0.00021 0.00497 -0.00097 0.00400 1.03641 D27 3.13844 0.00011 0.00338 -0.00052 0.00285 3.14129 D28 -3.10806 0.00009 -0.00696 0.00013 -0.00683 -3.11489 D29 -1.02112 0.00012 -0.00614 -0.00021 -0.00635 -1.02747 D30 1.08480 0.00001 -0.00928 0.00067 -0.00861 1.07619 D31 1.07567 -0.00011 -0.00786 0.00025 -0.00762 1.06805 D32 -3.12057 -0.00007 -0.00704 -0.00010 -0.00713 -3.12771 D33 -1.01465 -0.00018 -0.01018 0.00078 -0.00940 -1.02405 D34 -0.99988 -0.00018 -0.00980 0.00048 -0.00932 -1.00920 D35 1.08705 -0.00015 -0.00897 0.00014 -0.00883 1.07822 D36 -3.09021 -0.00026 -0.01212 0.00102 -0.01110 -3.10131 D37 2.79966 -0.00032 0.33213 -0.06154 0.27059 3.07025 D38 0.75667 -0.00106 0.33957 -0.06295 0.27662 1.03329 D39 -1.46074 0.00101 0.34475 -0.06384 0.28090 -1.17984 Item Value Threshold Converged? Maximum Force 0.004177 0.000015 NO RMS Force 0.000705 0.000010 NO Maximum Displacement 0.287407 0.000060 NO RMS Displacement 0.040198 0.000040 NO Predicted change in Energy=-7.778554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.674369 -2.929287 -0.008545 2 6 0 -5.187086 -2.927741 -0.011578 3 1 0 -5.535854 -1.894855 0.017964 4 1 0 -5.532309 -3.414950 -0.920780 5 1 0 -5.533365 -3.464333 0.871487 6 6 0 -3.159431 -2.210339 -1.245896 7 1 0 -3.533805 -1.180531 -1.185460 8 1 0 -2.064260 -2.213572 -1.171242 9 6 0 -3.165339 -2.205739 1.210673 10 1 0 -3.533361 -2.719860 2.098395 11 1 0 -2.074921 -2.215337 1.203421 12 1 0 -3.533841 -1.179524 1.198583 13 6 0 -3.169765 -4.355406 -0.004562 14 1 0 -2.079708 -4.340204 0.025172 15 1 0 -3.561341 -4.855157 0.881169 16 1 0 -3.513466 -4.847745 -0.911527 17 8 0 -3.646397 -2.920460 -2.333090 18 1 0 -3.408100 -2.478500 -3.160077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512721 0.000000 3 H 2.129760 1.090580 0.000000 4 H 2.126026 1.087750 1.786601 0.000000 5 H 2.125229 1.089791 1.786553 1.792948 0.000000 6 C 1.520883 2.479837 2.710029 2.680921 3.419265 7 H 2.112590 2.676580 2.442681 3.009436 3.666747 8 H 2.111057 3.406890 3.683444 3.678778 4.215666 9 C 1.506361 2.470353 2.671805 3.407027 2.703082 10 H 2.122013 2.688867 3.003133 3.687053 2.461617 11 H 2.129980 3.416037 3.672339 4.231410 3.692019 12 H 2.130393 2.693319 2.431792 3.671880 3.053758 13 C 1.512764 2.471409 3.413678 2.702874 2.673590 14 H 2.129499 3.413532 4.233761 3.697482 3.662123 15 H 2.124462 2.674878 3.661586 3.034127 2.413164 16 H 2.126441 2.701357 3.697778 2.475624 3.028689 17 O 2.324731 2.786251 3.185807 2.407448 3.758426 18 H 3.194724 3.644126 3.868840 3.225470 4.662846 6 7 8 9 10 6 C 0.000000 7 H 1.097412 0.000000 8 H 1.097718 1.796369 0.000000 9 C 2.456580 2.632162 2.624111 0.000000 10 H 3.403486 3.626740 3.620099 1.089868 0.000000 11 H 2.678682 2.984279 2.374688 1.090484 1.783976 12 H 2.679223 2.384043 2.974054 1.090439 1.783900 13 C 2.478372 3.406887 2.677823 2.469390 2.688799 14 H 2.705133 3.682875 2.440125 2.672069 3.006140 15 H 3.417747 4.215992 3.664916 2.699038 2.458030 16 H 2.681987 3.677488 3.017701 3.406629 3.686180 17 O 1.386867 2.087363 2.086322 3.646985 4.437463 18 H 1.948804 2.366355 2.414862 4.385976 5.265498 11 12 13 14 15 11 H 0.000000 12 H 1.789240 0.000000 13 C 2.690316 3.415602 0.000000 14 H 2.429682 3.671688 1.090568 0.000000 15 H 3.046627 3.689415 1.089772 1.786937 0.000000 16 H 3.670421 4.231882 1.087710 1.786244 1.793350 17 O 3.933656 3.939066 2.776381 3.167269 3.752566 18 H 4.570200 4.549842 3.679246 3.921273 4.690804 16 17 18 16 H 0.000000 17 O 2.398529 0.000000 18 H 3.268088 0.967482 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): 4.5717982 2.7357016 2.7260905 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 286.0018578969 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= -0.024322 0.016765 -0.025446 Rot= 0.999985 -0.003119 -0.004370 -0.000696 Ang= -0.62 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393221915 A.U. after 14 cycles NFock= 14 Conv=0.58D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000244776 -0.000101641 0.000105829 2 6 0.000098800 0.000037351 0.000005919 3 1 0.000128496 0.000019031 0.000004850 4 1 0.000108371 -0.000030982 0.000033786 5 1 0.000069361 -0.000009310 0.000013098 6 6 -0.000045300 -0.000193010 0.000026117 7 1 -0.000007232 -0.000007643 -0.000057209 8 1 -0.000022215 0.000013381 -0.000054416 9 6 -0.000053343 -0.000113739 -0.000023894 10 1 0.000003677 0.000003785 -0.000019845 11 1 -0.000019408 0.000016848 -0.000006430 12 1 -0.000028103 0.000030589 -0.000048691 13 6 0.000019859 0.000051461 0.000041685 14 1 -0.000033221 0.000078398 0.000005664 15 1 -0.000008263 -0.000028581 -0.000018848 16 1 -0.000072209 0.000020774 0.000043946 17 8 0.000176228 0.000204412 -0.000045235 18 1 -0.000070722 0.000008875 -0.000006324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244776 RMS 0.000074276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405131 RMS 0.000078547 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 -- 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 11 13 12 14 15 16 DE= 8.19D-06 DEPred=-7.78D-06 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.93D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00219 0.00251 0.00309 0.00576 Eigenvalues --- 0.03556 0.04741 0.04936 0.05369 0.05750 Eigenvalues --- 0.05822 0.05877 0.05890 0.05926 0.06287 Eigenvalues --- 0.06411 0.10560 0.11925 0.13376 0.13809 Eigenvalues --- 0.14525 0.15169 0.15865 0.15986 0.16001 Eigenvalues --- 0.16006 0.16094 0.16243 0.16397 0.17055 Eigenvalues --- 0.23989 0.28078 0.31107 0.32230 0.33826 Eigenvalues --- 0.34008 0.34440 0.34746 0.34752 0.34805 Eigenvalues --- 0.34832 0.34843 0.34936 0.35163 0.35696 Eigenvalues --- 0.48633 0.53911 2.03941 Eigenvalue 1 is 8.04D-07 Eigenvector: D39 D38 D37 D15 D18 1 -0.57052 -0.56413 -0.55735 -0.07171 -0.06890 D12 D13 D16 D14 D10 1 -0.06548 -0.06208 -0.05927 -0.05742 -0.05586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.90608296D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.30071 0.05924 1.24147 Iteration 1 RMS(Cart)= 0.00738491 RMS(Int)= 0.00021241 Iteration 2 RMS(Cart)= 0.00022123 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85863 -0.00041 -0.00079 0.00037 -0.00042 2.85821 R2 2.87405 0.00013 -0.00003 0.00019 0.00016 2.87421 R3 2.84661 -0.00014 -0.00028 0.00006 -0.00023 2.84638 R4 2.85871 -0.00015 -0.00089 0.00025 -0.00064 2.85807 R5 2.06090 -0.00002 -0.00018 0.00010 -0.00008 2.06082 R6 2.05555 -0.00005 -0.00017 0.00011 -0.00005 2.05550 R7 2.05941 -0.00001 0.00000 0.00000 -0.00001 2.05940 R8 2.07381 -0.00001 0.00031 -0.00010 0.00021 2.07402 R9 2.07439 -0.00003 -0.00022 0.00002 -0.00020 2.07419 R10 2.62080 -0.00011 -0.00043 0.00015 -0.00028 2.62052 R11 2.05955 -0.00002 -0.00012 0.00008 -0.00004 2.05951 R12 2.06072 -0.00002 -0.00004 0.00005 0.00001 2.06072 R13 2.06063 0.00004 0.00014 -0.00010 0.00004 2.06067 R14 2.06088 -0.00003 -0.00017 0.00012 -0.00005 2.06082 R15 2.05937 0.00000 0.00006 -0.00005 0.00001 2.05938 R16 2.05547 -0.00002 -0.00003 0.00001 -0.00003 2.05545 R17 1.82828 -0.00001 -0.00004 0.00002 -0.00002 1.82825 A1 1.91395 0.00001 -0.00055 -0.00005 -0.00060 1.91335 A2 1.91670 -0.00004 -0.00068 0.00017 -0.00051 1.91620 A3 1.91190 0.00000 0.00042 -0.00021 0.00021 1.91212 A4 1.89338 -0.00003 -0.00050 0.00022 -0.00027 1.89311 A5 1.91224 0.00003 0.00081 -0.00002 0.00079 1.91303 A6 1.91555 0.00002 0.00049 -0.00011 0.00037 1.91593 A7 1.89728 -0.00015 -0.00084 0.00028 -0.00055 1.89672 A8 1.89504 -0.00010 -0.00002 -0.00004 -0.00006 1.89498 A9 1.89191 -0.00006 -0.00058 0.00023 -0.00035 1.89156 A10 1.92341 0.00013 0.00054 -0.00028 0.00026 1.92367 A11 1.92066 0.00010 0.00073 -0.00023 0.00051 1.92116 A12 1.93469 0.00007 0.00010 0.00006 0.00016 1.93485 A13 1.85802 -0.00007 -0.00089 0.00006 -0.00083 1.85718 A14 1.85571 0.00000 0.00127 -0.00044 0.00083 1.85653 A15 1.85131 0.00033 0.00053 0.00007 0.00060 1.85190 A16 1.91704 0.00002 -0.00022 0.00007 -0.00016 1.91689 A17 1.98655 -0.00014 -0.00109 0.00023 -0.00086 1.98568 A18 1.98462 -0.00011 0.00052 -0.00003 0.00049 1.98511 A19 1.89501 0.00000 0.00014 -0.00010 0.00004 1.89505 A20 1.90529 0.00002 0.00030 -0.00016 0.00014 1.90543 A21 1.90590 -0.00008 -0.00055 0.00029 -0.00026 1.90564 A22 1.91657 0.00001 0.00018 -0.00011 0.00006 1.91663 A23 1.91650 0.00003 0.00020 -0.00008 0.00011 1.91662 A24 1.92424 0.00002 -0.00026 0.00017 -0.00010 1.92414 A25 1.89688 -0.00011 -0.00041 0.00023 -0.00018 1.89671 A26 1.89083 0.00006 0.00043 -0.00002 0.00041 1.89124 A27 1.89559 -0.00005 -0.00060 0.00029 -0.00031 1.89528 A28 1.92131 0.00003 0.00032 -0.00036 -0.00005 1.92127 A29 1.92291 0.00008 0.00094 -0.00043 0.00051 1.92342 A30 1.93542 -0.00002 -0.00070 0.00031 -0.00039 1.93503 A31 1.92804 0.00005 0.00030 -0.00007 0.00023 1.92827 D1 -1.07376 0.00004 0.00352 0.00082 0.00434 -1.06942 D2 1.01886 0.00004 0.00368 0.00062 0.00430 1.02316 D3 3.12194 0.00004 0.00345 0.00080 0.00425 3.12619 D4 1.00524 -0.00001 0.00216 0.00117 0.00333 1.00857 D5 3.09786 0.00000 0.00232 0.00097 0.00329 3.10115 D6 -1.08224 -0.00001 0.00210 0.00115 0.00324 -1.07900 D7 3.11023 -0.00001 0.00260 0.00101 0.00361 3.11384 D8 -1.08033 0.00000 0.00276 0.00081 0.00357 -1.07676 D9 1.02275 -0.00001 0.00254 0.00099 0.00352 1.02627 D10 1.06533 -0.00002 0.00330 0.00004 0.00334 1.06867 D11 3.10877 -0.00004 0.00322 -0.00006 0.00316 3.11193 D12 -1.05626 0.00000 0.00476 -0.00029 0.00447 -1.05179 D13 -1.02797 0.00003 0.00475 -0.00027 0.00447 -1.02350 D14 1.01547 0.00001 0.00467 -0.00038 0.00429 1.01976 D15 3.13362 0.00005 0.00621 -0.00061 0.00560 3.13922 D16 -3.11887 0.00000 0.00398 -0.00026 0.00372 -3.11515 D17 -1.07542 -0.00001 0.00390 -0.00037 0.00354 -1.07189 D18 1.04273 0.00003 0.00544 -0.00060 0.00485 1.04758 D19 1.05018 0.00000 0.00085 -0.00025 0.00060 1.05078 D20 3.13919 0.00002 0.00133 -0.00055 0.00078 3.13998 D21 -1.03911 0.00000 0.00086 -0.00027 0.00059 -1.03852 D22 -3.14142 -0.00002 -0.00052 -0.00008 -0.00059 3.14117 D23 -1.05241 0.00000 -0.00004 -0.00037 -0.00041 -1.05282 D24 1.05247 -0.00002 -0.00051 -0.00009 -0.00060 1.05187 D25 -1.05260 0.00001 0.00045 -0.00003 0.00042 -1.05218 D26 1.03641 0.00003 0.00093 -0.00033 0.00060 1.03702 D27 3.14129 0.00001 0.00046 -0.00004 0.00041 -3.14148 D28 -3.11489 0.00001 0.00029 -0.00010 0.00018 -3.11471 D29 -1.02747 0.00002 0.00068 -0.00042 0.00026 -1.02720 D30 1.07619 0.00000 -0.00026 0.00011 -0.00015 1.07604 D31 1.06805 -0.00002 0.00020 0.00010 0.00030 1.06836 D32 -3.12771 -0.00001 0.00059 -0.00021 0.00038 -3.12733 D33 -1.02405 -0.00003 -0.00035 0.00032 -0.00003 -1.02408 D34 -1.00920 -0.00002 0.00002 -0.00009 -0.00007 -1.00927 D35 1.07822 -0.00001 0.00041 -0.00041 0.00001 1.07823 D36 -3.10131 -0.00003 -0.00053 0.00012 -0.00040 -3.10171 D37 3.07025 -0.00007 0.05810 -0.00681 0.05128 3.12153 D38 1.03329 -0.00011 0.05944 -0.00705 0.05239 1.08568 D39 -1.17984 0.00007 0.06026 -0.00732 0.05294 -1.12691 Item Value Threshold Converged? Maximum Force 0.000405 0.000015 NO RMS Force 0.000079 0.000010 NO Maximum Displacement 0.049846 0.000060 NO RMS Displacement 0.007371 0.000040 NO Predicted change in Energy=-4.141506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.675499 -2.929100 -0.008481 2 6 0 -5.187998 -2.927912 -0.009043 3 1 0 -5.536374 -1.894880 0.018350 4 1 0 -5.534524 -3.417555 -0.916405 5 1 0 -5.532345 -3.462392 0.876052 6 6 0 -3.163583 -2.207724 -1.245777 7 1 0 -3.535930 -1.177374 -1.180232 8 1 0 -2.068206 -2.212929 -1.175924 9 6 0 -3.165408 -2.206204 1.210532 10 1 0 -3.531578 -2.721446 2.098344 11 1 0 -2.074987 -2.214484 1.201688 12 1 0 -3.535072 -1.180372 1.199661 13 6 0 -3.170362 -4.354674 -0.006714 14 1 0 -2.080301 -4.338819 0.021447 15 1 0 -3.560278 -4.855920 0.878912 16 1 0 -3.515601 -4.846035 -0.913610 17 8 0 -3.656948 -2.912229 -2.333550 18 1 0 -3.381723 -2.493491 -3.161143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512500 0.000000 3 H 2.129128 1.090537 0.000000 4 H 2.125768 1.087721 1.786704 0.000000 5 H 2.124777 1.089787 1.786830 1.793019 0.000000 6 C 1.520968 2.479202 2.706664 2.682078 3.418682 7 H 2.112113 2.676826 2.439916 3.013701 3.665417 8 H 2.111685 3.406745 3.681798 3.678836 4.215687 9 C 1.506241 2.469635 2.672023 3.406457 2.700422 10 H 2.121920 2.688389 3.004795 3.685794 2.458875 11 H 2.129982 3.415507 3.672007 4.231087 3.690073 12 H 2.130112 2.692030 2.431302 3.671585 3.049826 13 C 1.512424 2.471136 3.413096 2.700924 2.674772 14 H 2.129051 3.413117 4.232882 3.695937 3.662660 15 H 2.124472 2.674912 3.662415 3.031453 2.414742 16 H 2.125903 2.700805 3.696131 2.473179 3.030612 17 O 2.325205 2.783468 3.177842 2.406023 3.757837 18 H 3.196144 3.658837 3.887163 3.244579 4.675776 6 7 8 9 10 6 C 0.000000 7 H 1.097524 0.000000 8 H 1.097614 1.796275 0.000000 9 C 2.456310 2.628979 2.626608 0.000000 10 H 3.403304 3.623981 3.622275 1.089846 0.000000 11 H 2.678651 2.980519 2.377622 1.090488 1.784001 12 H 2.678362 2.379895 2.976789 1.090459 1.783970 13 C 2.478854 3.406760 2.677475 2.469338 2.688714 14 H 2.705720 3.682067 2.439929 2.671970 3.005928 15 H 3.418277 4.215729 3.665247 2.699424 2.458418 16 H 2.682338 3.678392 3.016124 3.406364 3.685919 17 O 1.386718 2.086746 2.086437 3.646999 4.437770 18 H 1.948813 2.383265 2.396901 4.386441 5.266557 11 12 13 14 15 11 H 0.000000 12 H 1.789200 0.000000 13 C 2.690817 3.415340 0.000000 14 H 2.430184 3.671557 1.090540 0.000000 15 H 3.047534 3.689603 1.089779 1.786889 0.000000 16 H 3.670819 4.231238 1.087697 1.786529 1.793106 17 O 3.935398 3.936720 2.780571 3.172851 3.755955 18 H 4.562860 4.556798 3.668664 3.902282 4.683482 16 17 18 16 H 0.000000 17 O 2.403292 0.000000 18 H 3.256346 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): 4.5727446 2.7355538 2.7257518 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 286.0107234507 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= -0.004189 0.003410 -0.004173 Rot= 0.999999 -0.000617 -0.000790 -0.000119 Ang= -0.12 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393219370 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000119514 -0.000036601 -0.000025091 2 6 0.000056455 0.000002894 -0.000006027 3 1 0.000041668 0.000001556 0.000001775 4 1 0.000032921 -0.000000037 0.000015642 5 1 0.000025954 -0.000005365 0.000005811 6 6 0.000016497 -0.000044603 0.000034578 7 1 -0.000007851 0.000003548 -0.000019848 8 1 0.000000319 0.000006816 -0.000016831 9 6 -0.000001290 -0.000042219 -0.000008794 10 1 0.000001026 0.000000587 -0.000010243 11 1 -0.000012613 0.000006618 -0.000005246 12 1 -0.000014626 0.000012696 -0.000017529 13 6 0.000016910 0.000003962 0.000016465 14 1 -0.000012701 0.000034492 0.000000952 15 1 -0.000009113 -0.000002175 -0.000002904 16 1 -0.000026456 0.000018163 0.000011472 17 8 0.000025872 0.000025042 0.000027986 18 1 -0.000013458 0.000014625 -0.000002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119514 RMS 0.000025852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156988 RMS 0.000024552 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 13 12 14 15 16 17 DE= 2.55D-06 DEPred=-4.14D-06 R=-6.15D-01 Trust test=-6.15D-01 RLast= 9.21D-02 DXMaxT set to 7.50D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01440 0.00000 0.00232 0.00288 0.00492 Eigenvalues --- 0.00606 0.04492 0.04966 0.05172 0.05743 Eigenvalues --- 0.05826 0.05849 0.05880 0.05916 0.06122 Eigenvalues --- 0.06356 0.07960 0.11856 0.13527 0.13722 Eigenvalues --- 0.14618 0.14790 0.15610 0.15997 0.16000 Eigenvalues --- 0.16041 0.16082 0.16225 0.16612 0.16847 Eigenvalues --- 0.21978 0.27618 0.28346 0.31547 0.33714 Eigenvalues --- 0.33894 0.34258 0.34732 0.34761 0.34808 Eigenvalues --- 0.34832 0.34834 0.34874 0.35160 0.35341 Eigenvalues --- 0.47059 0.53864 1.10248 Eigenvalue 2 is 2.99D-06 Eigenvector: D39 D38 D37 D2 D3 1 0.55873 0.53856 0.51681 0.10095 0.09853 D1 D15 D18 D8 D9 1 0.09483 0.08208 0.08059 0.07466 0.07224 Use linear search instead of GDIIS. RFO step: Lambda=-1.44008403D-02 EMin=-1.43990075D-02 I= 1 Eig= -1.44D-02 Dot1= -3.05D-05 I= 1 Stepn= -1.88D-01 RXN= 1.87D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.05D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.87D-01 in eigenvector direction(s). Step.Grad= -1.64D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03298871 RMS(Int)= 0.00053745 Iteration 2 RMS(Cart)= 0.00064458 RMS(Int)= 0.00015447 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85821 -0.00016 0.00000 -0.07331 -0.07331 2.78490 R2 2.87421 -0.00001 0.00000 -0.02478 -0.02478 2.84943 R3 2.84638 -0.00005 0.00000 -0.00789 -0.00789 2.83850 R4 2.85807 -0.00006 0.00000 -0.00521 -0.00521 2.85286 R5 2.06082 -0.00001 0.00000 -0.00401 -0.00401 2.05680 R6 2.05550 -0.00002 0.00000 -0.01244 -0.01244 2.04306 R7 2.05940 0.00000 0.00000 -0.00048 -0.00048 2.05892 R8 2.07402 0.00000 0.00000 0.00634 0.00634 2.08036 R9 2.07419 0.00000 0.00000 -0.00001 -0.00001 2.07418 R10 2.62052 -0.00005 0.00000 0.00092 0.00092 2.62144 R11 2.05951 -0.00001 0.00000 -0.00655 -0.00655 2.05296 R12 2.06072 -0.00001 0.00000 -0.00765 -0.00765 2.05307 R13 2.06067 0.00002 0.00000 0.01044 0.01044 2.07111 R14 2.06082 -0.00001 0.00000 -0.00885 -0.00885 2.05197 R15 2.05938 0.00000 0.00000 0.00170 0.00170 2.06109 R16 2.05545 -0.00001 0.00000 -0.00350 -0.00350 2.05195 R17 1.82825 0.00000 0.00000 0.00184 0.00184 1.83009 A1 1.91335 0.00001 0.00000 0.01770 0.01728 1.93064 A2 1.91620 -0.00001 0.00000 -0.01926 -0.01921 1.89699 A3 1.91212 0.00000 0.00000 0.01398 0.01387 1.92599 A4 1.89311 -0.00001 0.00000 -0.02622 -0.02614 1.86697 A5 1.91303 0.00001 0.00000 0.00445 0.00425 1.91728 A6 1.91593 0.00001 0.00000 0.00905 0.00914 1.92507 A7 1.89672 -0.00005 0.00000 -0.03008 -0.03028 1.86644 A8 1.89498 -0.00002 0.00000 -0.00582 -0.00590 1.88908 A9 1.89156 -0.00003 0.00000 -0.01681 -0.01702 1.87453 A10 1.92367 0.00004 0.00000 0.02573 0.02565 1.94932 A11 1.92116 0.00003 0.00000 0.01769 0.01731 1.93847 A12 1.93485 0.00003 0.00000 0.00734 0.00724 1.94209 A13 1.85718 0.00000 0.00000 0.00307 0.00287 1.86005 A14 1.85653 0.00002 0.00000 0.03801 0.03788 1.89442 A15 1.85190 0.00002 0.00000 -0.00449 -0.00456 1.84734 A16 1.91689 0.00000 0.00000 -0.00113 -0.00153 1.91535 A17 1.98568 -0.00002 0.00000 -0.02548 -0.02557 1.96012 A18 1.98511 -0.00001 0.00000 -0.00463 -0.00482 1.98029 A19 1.89505 0.00000 0.00000 0.00638 0.00627 1.90132 A20 1.90543 0.00000 0.00000 0.01188 0.01178 1.91721 A21 1.90564 -0.00003 0.00000 -0.03486 -0.03490 1.87074 A22 1.91663 0.00001 0.00000 0.01143 0.01125 1.92788 A23 1.91662 0.00001 0.00000 0.00738 0.00734 1.92395 A24 1.92414 0.00001 0.00000 -0.00233 -0.00236 1.92179 A25 1.89671 -0.00004 0.00000 -0.03273 -0.03296 1.86374 A26 1.89124 0.00001 0.00000 -0.00034 -0.00047 1.89077 A27 1.89528 -0.00003 0.00000 -0.03124 -0.03162 1.86366 A28 1.92127 0.00002 0.00000 0.03268 0.03271 1.95398 A29 1.92342 0.00004 0.00000 0.03493 0.03439 1.95781 A30 1.93503 0.00000 0.00000 -0.00556 -0.00587 1.92917 A31 1.92827 -0.00001 0.00000 -0.00516 -0.00516 1.92311 D1 -1.06942 0.00001 0.00000 0.02811 0.02834 -1.04108 D2 1.02316 0.00001 0.00000 0.03823 0.03836 1.06153 D3 3.12619 0.00001 0.00000 0.03384 0.03390 -3.12309 D4 1.00857 -0.00001 0.00000 -0.00491 -0.00484 1.00373 D5 3.10115 0.00000 0.00000 0.00521 0.00518 3.10634 D6 -1.07900 0.00000 0.00000 0.00082 0.00072 -1.07828 D7 3.11384 0.00000 0.00000 0.00298 0.00295 3.11679 D8 -1.07676 0.00000 0.00000 0.01310 0.01297 -1.06379 D9 1.02627 0.00000 0.00000 0.00871 0.00851 1.03478 D10 1.06867 -0.00001 0.00000 -0.03306 -0.03324 1.03542 D11 3.11193 -0.00001 0.00000 -0.01461 -0.01467 3.09725 D12 -1.05179 0.00000 0.00000 -0.00264 -0.00270 -1.05449 D13 -1.02350 0.00000 0.00000 -0.00429 -0.00429 -1.02779 D14 1.01976 0.00001 0.00000 0.01416 0.01428 1.03404 D15 3.13922 0.00002 0.00000 0.02612 0.02626 -3.11771 D16 -3.11515 -0.00001 0.00000 -0.00211 -0.00218 -3.11733 D17 -1.07189 0.00000 0.00000 0.01634 0.01639 -1.05550 D18 1.04758 0.00001 0.00000 0.02831 0.02836 1.07594 D19 1.05078 0.00000 0.00000 0.00573 0.00550 1.05629 D20 3.13998 0.00000 0.00000 0.03028 0.03014 -3.11307 D21 -1.03852 0.00000 0.00000 0.01343 0.01323 -1.02529 D22 3.14117 0.00000 0.00000 -0.00001 0.00015 3.14133 D23 -1.05282 0.00000 0.00000 0.02455 0.02479 -1.02803 D24 1.05187 0.00000 0.00000 0.00769 0.00788 1.05975 D25 -1.05218 0.00000 0.00000 -0.00512 -0.00516 -1.05734 D26 1.03702 0.00001 0.00000 0.01944 0.01948 1.05649 D27 -3.14148 0.00000 0.00000 0.00258 0.00257 -3.13891 D28 -3.11471 0.00000 0.00000 -0.00407 -0.00399 -3.11870 D29 -1.02720 0.00001 0.00000 0.01622 0.01604 -1.01116 D30 1.07604 0.00000 0.00000 -0.00891 -0.00907 1.06697 D31 1.06836 -0.00001 0.00000 -0.03727 -0.03706 1.03129 D32 -3.12733 -0.00001 0.00000 -0.01698 -0.01703 3.13883 D33 -1.02408 -0.00001 0.00000 -0.04211 -0.04214 -1.06622 D34 -1.00927 -0.00001 0.00000 -0.01338 -0.01318 -1.02245 D35 1.07823 0.00000 0.00000 0.00691 0.00685 1.08508 D36 -3.10171 -0.00001 0.00000 -0.01823 -0.01826 -3.11997 D37 3.12153 -0.00002 0.00000 -0.04426 -0.04414 3.07739 D38 1.08568 -0.00002 0.00000 -0.03129 -0.03127 1.05441 D39 -1.12691 0.00001 0.00000 -0.00326 -0.00340 -1.13030 Item Value Threshold Converged? Maximum Force 0.000157 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.139965 0.000060 NO RMS Displacement 0.033175 0.000040 NO Predicted change in Energy=-2.823667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.684809 -2.950147 -0.014416 2 6 0 -5.158365 -2.931722 -0.004035 3 1 0 -5.462308 -1.886798 0.015836 4 1 0 -5.509277 -3.433011 -0.895346 5 1 0 -5.484424 -3.451614 0.896232 6 6 0 -3.153229 -2.223105 -1.223739 7 1 0 -3.533186 -1.191706 -1.162212 8 1 0 -2.056770 -2.217885 -1.173837 9 6 0 -3.185692 -2.212465 1.195095 10 1 0 -3.551709 -2.711171 2.088147 11 1 0 -2.099500 -2.189646 1.191047 12 1 0 -3.584230 -1.192999 1.139936 13 6 0 -3.177464 -4.371994 -0.006986 14 1 0 -2.093068 -4.317913 0.008650 15 1 0 -3.573551 -4.872965 0.877167 16 1 0 -3.551315 -4.842954 -0.911138 17 8 0 -3.652780 -2.903460 -2.324606 18 1 0 -3.395041 -2.451982 -3.141686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473707 0.000000 3 H 2.071504 1.088413 0.000000 4 H 2.082758 1.081140 1.795337 0.000000 5 H 2.078308 1.089534 1.795616 1.791847 0.000000 6 C 1.507856 2.451608 2.642252 2.668835 3.382009 7 H 2.105360 2.647685 2.364839 2.999934 3.626529 8 H 2.128610 3.390854 3.622518 3.670681 4.189999 9 C 1.502068 2.417991 2.584510 3.355402 2.628494 10 H 2.120282 2.647114 2.936742 3.640653 2.388369 11 H 2.131831 3.366831 3.575096 4.186355 3.624526 12 H 2.104807 2.609546 2.296113 3.586897 2.961667 13 C 1.509670 2.449155 3.375979 2.666126 2.642909 14 H 2.098799 3.364184 4.154775 3.642904 3.611035 15 H 2.122387 2.656422 3.636824 2.993711 2.381604 16 H 2.098726 2.656737 3.640060 2.412842 2.989871 17 O 2.310884 2.766339 3.128204 2.402039 3.745556 18 H 3.179930 3.631021 3.816146 3.237045 4.655059 6 7 8 9 10 6 C 0.000000 7 H 1.100880 0.000000 8 H 1.097607 1.798050 0.000000 9 C 2.419075 2.592219 2.624182 0.000000 10 H 3.371288 3.588029 3.621976 1.086378 0.000000 11 H 2.634891 2.930728 2.365438 1.086439 1.784849 12 H 2.614161 2.302714 2.955854 1.095986 1.790254 13 C 2.469574 3.402251 2.694008 2.471564 2.699624 14 H 2.651593 3.635661 2.410335 2.652242 3.005588 15 H 3.407672 4.208605 3.681941 2.707355 2.477963 16 H 2.668295 3.659915 3.032106 3.389597 3.679702 17 O 1.387206 2.072574 2.083634 3.617172 4.418096 18 H 1.946633 2.350680 2.391276 4.348432 5.238595 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 C 2.712919 3.403953 0.000000 14 H 2.434672 3.642590 1.085856 0.000000 15 H 3.077588 3.689350 1.090680 1.803949 0.000000 16 H 3.683340 4.186903 1.085845 1.802266 1.788695 17 O 3.909222 3.864379 2.784578 3.142843 3.759863 18 H 4.529881 4.466891 3.682408 3.886059 4.695125 16 17 18 16 H 0.000000 17 O 2.402046 0.000000 18 H 3.273608 0.968443 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): 4.6459861 2.7916147 2.7542498 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 288.0454398147 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= 4.49D-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= 0.006013 -0.019521 0.027280 Rot= 0.999999 -0.000970 0.000973 0.000557 Ang= -0.17 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.390984567 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0091 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 0.020295767 0.001407714 0.006909524 2 6 -0.009577238 0.000490501 0.001871890 3 1 -0.006201532 -0.000498081 -0.000451328 4 1 -0.004812265 -0.000622044 -0.003393194 5 1 -0.003682084 0.000927071 -0.000485566 6 6 -0.004231036 0.005302348 -0.009822279 7 1 0.001979667 -0.001245705 0.001665206 8 1 -0.000438875 -0.001553835 0.002810949 9 6 -0.002264927 0.006553590 -0.000341312 10 1 -0.000322861 -0.000797769 0.001978625 11 1 0.002560857 -0.000767012 0.000248691 12 1 0.002577057 -0.002640360 0.003512851 13 6 -0.004384852 0.003751434 -0.000845776 14 1 0.002621568 -0.005119492 0.000045012 15 1 0.002250621 0.000219563 0.000152936 16 1 0.003090235 -0.003178250 -0.001367037 17 8 0.001123811 -0.001212421 -0.002978865 18 1 -0.000583914 -0.001017253 0.000489673 ------------------------------------------------------------------- Cartesian Forces: Max 0.020295767 RMS 0.004303246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024257113 RMS 0.003623766 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 13 14 16 17 18 15 ITU= 0 -1 -1 0 0 0 0 0 0 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 -0.91935. Iteration 1 RMS(Cart)= 0.04413317 RMS(Int)= 0.01517108 Iteration 2 RMS(Cart)= 0.01332780 RMS(Int)= 0.00050939 Iteration 3 RMS(Cart)= 0.00050992 RMS(Int)= 0.00001383 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78490 0.02426 0.07154 0.00000 0.07154 2.85644 R2 2.84943 0.00566 0.02185 0.00000 0.02185 2.87129 R3 2.83850 0.00635 0.00899 0.00000 0.00899 2.84749 R4 2.85286 0.00527 0.00845 0.00000 0.00845 2.86131 R5 2.05680 0.00124 0.00415 0.00000 0.00415 2.06095 R6 2.04306 0.00465 0.01189 0.00000 0.01189 2.05495 R7 2.05892 0.00026 0.00049 0.00000 0.00049 2.05941 R8 2.08036 -0.00176 -0.00712 0.00000 -0.00712 2.07324 R9 2.07418 -0.00032 0.00111 0.00000 0.00111 2.07528 R10 2.62144 0.00287 0.00063 0.00000 0.00063 2.62207 R11 2.05296 0.00210 0.00628 0.00000 0.00628 2.05924 R12 2.05307 0.00254 0.00709 0.00000 0.00709 2.06016 R13 2.07111 -0.00357 -0.00992 0.00000 -0.00992 2.06119 R14 2.05197 0.00236 0.00853 0.00000 0.00853 2.06050 R15 2.06109 -0.00079 -0.00159 0.00000 -0.00159 2.05950 R16 2.05195 0.00145 0.00347 0.00000 0.00347 2.05542 R17 1.83009 -0.00104 -0.00168 0.00000 -0.00168 1.82841 A1 1.93064 -0.00183 -0.01285 0.00000 -0.01280 1.91784 A2 1.89699 0.00178 0.02151 0.00000 0.02152 1.91851 A3 1.92599 0.00041 -0.01426 0.00000 -0.01425 1.91174 A4 1.86697 0.00199 0.02623 0.00000 0.02623 1.89320 A5 1.91728 -0.00028 -0.00945 0.00000 -0.00944 1.90784 A6 1.92507 -0.00203 -0.01047 0.00000 -0.01048 1.91459 A7 1.86644 0.00773 0.03189 0.00000 0.03191 1.89835 A8 1.88908 0.00311 0.00639 0.00000 0.00640 1.89548 A9 1.87453 0.00398 0.01790 0.00000 0.01792 1.89246 A10 1.94932 -0.00539 -0.02580 0.00000 -0.02580 1.92353 A11 1.93847 -0.00497 -0.01928 0.00000 -0.01924 1.91923 A12 1.94209 -0.00335 -0.00809 0.00000 -0.00808 1.93401 A13 1.86005 -0.00029 0.00236 0.00000 0.00237 1.86242 A14 1.89442 -0.00414 -0.04025 0.00000 -0.04024 1.85418 A15 1.84734 0.00146 -0.00031 0.00000 -0.00029 1.84705 A16 1.91535 0.00058 0.00257 0.00000 0.00259 1.91795 A17 1.96012 0.00143 0.02964 0.00000 0.02965 1.98977 A18 1.98029 0.00065 0.00150 0.00000 0.00153 1.98183 A19 1.90132 -0.00030 -0.00590 0.00000 -0.00589 1.89543 A20 1.91721 -0.00128 -0.01163 0.00000 -0.01162 1.90559 A21 1.87074 0.00573 0.03420 0.00000 0.03420 1.90494 A22 1.92788 -0.00040 -0.01102 0.00000 -0.01100 1.91687 A23 1.92395 -0.00215 -0.00759 0.00000 -0.00759 1.91637 A24 1.92179 -0.00144 0.00252 0.00000 0.00252 1.92431 A25 1.86374 0.00667 0.03201 0.00000 0.03203 1.89578 A26 1.89077 -0.00054 -0.00223 0.00000 -0.00222 1.88855 A27 1.86366 0.00486 0.03125 0.00000 0.03128 1.89493 A28 1.95398 -0.00375 -0.03004 0.00000 -0.03004 1.92393 A29 1.95781 -0.00514 -0.03510 0.00000 -0.03506 1.92275 A30 1.92917 -0.00122 0.00768 0.00000 0.00770 1.93686 A31 1.92311 0.00133 0.00346 0.00000 0.00346 1.92657 D1 -1.04108 -0.00102 -0.06128 0.00000 -0.06130 -1.10238 D2 1.06153 -0.00137 -0.07025 0.00000 -0.07026 0.99126 D3 -3.12309 -0.00139 -0.06599 0.00000 -0.06599 3.09410 D4 1.00373 0.00140 -0.02383 0.00000 -0.02384 0.97989 D5 3.10634 0.00105 -0.03280 0.00000 -0.03280 3.07354 D6 -1.07828 0.00103 -0.02854 0.00000 -0.02853 -1.10681 D7 3.11679 0.00028 -0.03208 0.00000 -0.03207 3.08472 D8 -1.06379 -0.00007 -0.04105 0.00000 -0.04104 -1.10483 D9 1.03478 -0.00008 -0.03678 0.00000 -0.03676 0.99801 D10 1.03542 0.00230 0.01021 0.00000 0.01022 1.04564 D11 3.09725 0.00069 -0.00577 0.00000 -0.00575 3.09150 D12 -1.05449 0.00005 -0.02526 0.00000 -0.02526 -1.07975 D13 -1.02779 0.00000 -0.02426 0.00000 -0.02426 -1.05205 D14 1.03404 -0.00161 -0.04024 0.00000 -0.04024 0.99381 D15 -3.11771 -0.00226 -0.05972 0.00000 -0.05974 3.10574 D16 -3.11733 0.00142 -0.02176 0.00000 -0.02176 -3.13909 D17 -1.05550 -0.00019 -0.03773 0.00000 -0.03773 -1.09323 D18 1.07594 -0.00084 -0.05722 0.00000 -0.05723 1.01871 D19 1.05629 0.00080 -0.00867 0.00000 -0.00865 1.04764 D20 -3.11307 -0.00067 -0.03268 0.00000 -0.03267 3.13745 D21 -1.02529 0.00027 -0.01591 0.00000 -0.01589 -1.04117 D22 3.14133 0.00070 0.00361 0.00000 0.00359 -3.13827 D23 -1.02803 -0.00077 -0.02041 0.00000 -0.02043 -1.04846 D24 1.05975 0.00017 -0.00363 0.00000 -0.00365 1.05610 D25 -1.05734 0.00041 0.00187 0.00000 0.00188 -1.05546 D26 1.05649 -0.00105 -0.02214 0.00000 -0.02215 1.03435 D27 -3.13891 -0.00012 -0.00537 0.00000 -0.00537 3.13891 D28 -3.11870 -0.00071 0.00978 0.00000 0.00977 -3.10892 D29 -1.01116 -0.00169 -0.00915 0.00000 -0.00914 -1.02030 D30 1.06697 -0.00075 0.01639 0.00000 0.01640 1.08337 D31 1.03129 0.00150 0.04080 0.00000 0.04078 1.07208 D32 3.13883 0.00052 0.02186 0.00000 0.02187 -3.12249 D33 -1.06622 0.00146 0.04741 0.00000 0.04741 -1.01881 D34 -1.02245 0.00046 0.02075 0.00000 0.02073 -1.00172 D35 1.08508 -0.00052 0.00181 0.00000 0.00182 1.08690 D36 -3.11997 0.00042 0.02736 0.00000 0.02736 -3.09261 D37 3.07739 0.00170 -0.25533 0.00000 -0.25534 2.82205 D38 1.05441 0.00044 -0.27372 0.00000 -0.27373 0.78069 D39 -1.13030 -0.00206 -0.30379 0.00000 -0.30378 -1.43408 Item Value Threshold Converged? Maximum Force 0.024257 0.000015 NO RMS Force 0.003624 0.000010 NO Maximum Displacement 0.285591 0.000060 NO RMS Displacement 0.051710 0.000040 NO Predicted change in Energy=-8.332522D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.668955 -2.929653 -0.009873 2 6 0 -5.180441 -2.925240 -0.024689 3 1 0 -5.528814 -1.892960 0.024950 4 1 0 -5.519687 -3.392309 -0.946246 5 1 0 -5.535121 -3.479809 0.843820 6 6 0 -3.137975 -2.221439 -1.244832 7 1 0 -3.523460 -1.194871 -1.209952 8 1 0 -2.044123 -2.213293 -1.147637 9 6 0 -3.165325 -2.203408 1.210556 10 1 0 -3.542206 -2.711718 2.097704 11 1 0 -2.075225 -2.217486 1.211350 12 1 0 -3.529676 -1.175512 1.190900 13 6 0 -3.166933 -4.358091 0.002867 14 1 0 -2.077556 -4.343869 0.047204 15 1 0 -3.573574 -4.854079 0.883997 16 1 0 -3.498710 -4.850025 -0.908710 17 8 0 -3.592768 -2.958658 -2.328776 18 1 0 -3.546169 -2.431117 -3.138524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.511565 0.000000 3 H 2.129559 1.090610 0.000000 4 H 2.125101 1.087432 1.786435 0.000000 5 H 2.124626 1.089795 1.785687 1.792269 0.000000 6 C 1.519419 2.481079 2.726969 2.670701 3.419396 7 H 2.114433 2.672940 2.456371 2.980469 3.672288 8 H 2.108971 3.406519 3.690616 3.675620 4.213909 9 C 1.506825 2.471349 2.662352 3.407096 2.716547 10 H 2.122602 2.689602 2.985513 3.693138 2.476671 11 H 2.130386 3.416295 3.666080 4.230809 3.701273 12 H 2.130320 2.695223 2.422957 3.666295 3.074420 13 C 1.514141 2.471444 3.414065 2.714591 2.662122 14 H 2.129745 3.412561 4.233041 3.706842 3.651842 15 H 2.124033 2.669860 3.650911 3.045310 2.395391 16 H 2.127139 2.704535 3.706383 2.492127 3.015928 17 O 2.320336 2.798328 3.228624 2.410905 3.756288 18 H 3.170501 3.551193 3.772011 3.102378 4.573264 6 7 8 9 10 6 C 0.000000 7 H 1.097113 0.000000 8 H 1.098192 1.797082 0.000000 9 C 2.455607 2.646557 2.611181 0.000000 10 H 3.402400 3.638923 3.609005 1.089702 0.000000 11 H 2.676244 3.000971 2.359196 1.090191 1.783794 12 H 2.679586 2.400937 2.958482 1.090737 1.783923 13 C 2.474444 3.406464 2.680395 2.470055 2.690671 14 H 2.701584 3.686091 2.442972 2.667996 3.002277 15 H 3.413569 4.216270 3.666130 2.701734 2.462474 16 H 2.674429 3.667630 3.020805 3.406907 3.689549 17 O 1.387538 2.089860 2.085415 3.644171 4.433651 18 H 1.948501 2.290897 2.503442 4.371658 5.243743 11 12 13 14 15 11 H 0.000000 12 H 1.789289 0.000000 13 C 2.689692 3.416403 0.000000 14 H 2.424200 3.668130 1.090372 0.000000 15 H 3.050219 3.691608 1.089840 1.788465 0.000000 16 H 3.667591 4.232181 1.087680 1.785957 1.794274 17 O 3.922341 3.946100 2.752509 3.140056 3.730268 18 H 4.596816 4.507851 3.704779 3.995536 4.695974 16 17 18 16 H 0.000000 17 O 2.367003 0.000000 18 H 3.290204 0.967556 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): 4.5705745 2.7414826 2.7334287 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 286.1395231683 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.001605 -0.000446 -0.001068 Rot= 1.000000 -0.000324 -0.000360 0.000003 Ang= -0.06 deg. B after Tr= 0.020531 -0.000863 0.001717 Rot= 0.999983 0.004375 0.003839 0.000243 Ang= 0.67 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393246590 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000287270 -0.000316886 0.002258231 2 6 0.000000648 0.000319850 0.000351839 3 1 0.000201701 0.000127412 -0.000001358 4 1 0.000273094 -0.000372221 -0.000124232 5 1 0.000016267 0.000068094 0.000002922 6 6 -0.000800353 -0.000952637 -0.000889190 7 1 0.000169863 -0.000333621 -0.000228704 8 1 -0.000382380 -0.000103076 -0.000265702 9 6 -0.000675893 -0.000118632 -0.000095174 10 1 -0.000014446 -0.000028297 0.000119057 11 1 0.000120983 -0.000020543 -0.000025690 12 1 0.000061486 -0.000086323 0.000006109 13 6 -0.000357927 0.000516831 0.000234324 14 1 0.000057392 -0.000037785 0.000049125 15 1 0.000244804 -0.000162298 -0.000098759 16 1 -0.000154929 -0.000156766 0.000191757 17 8 0.001306443 0.002064891 -0.001504279 18 1 -0.000354025 -0.000407992 0.000019724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258231 RMS 0.000581251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003836814 RMS 0.000579518 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 9 10 11 13 12 14 16 17 18 15 19 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00013 0.00009 0.00229 0.00242 0.00600 Eigenvalues --- 0.04115 0.04606 0.04957 0.05146 0.05808 Eigenvalues --- 0.05825 0.05871 0.05910 0.05941 0.06354 Eigenvalues --- 0.06451 0.10639 0.11710 0.13379 0.14409 Eigenvalues --- 0.14610 0.15458 0.15916 0.15994 0.16001 Eigenvalues --- 0.16079 0.16222 0.16480 0.16782 0.17390 Eigenvalues --- 0.22424 0.28172 0.30104 0.32246 0.33703 Eigenvalues --- 0.33922 0.34321 0.34722 0.34763 0.34813 Eigenvalues --- 0.34830 0.34850 0.34886 0.35160 0.35566 Eigenvalues --- 0.46440 0.53831 1.73112 RFO step: Lambda=-1.78846414D-04 EMin=-1.27717550D-04 Quartic linear search produced a step of -0.00313. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.03153086 RMS(Int)= 0.03337968 Iteration 2 RMS(Cart)= 0.02939931 RMS(Int)= 0.00261478 Iteration 3 RMS(Cart)= 0.00256684 RMS(Int)= 0.00001082 Iteration 4 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000756 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85644 -0.00049 0.00002 -0.01350 -0.01348 2.84296 R2 2.87129 0.00243 0.00001 -0.00227 -0.00227 2.86902 R3 2.84749 -0.00029 0.00000 0.00496 0.00496 2.85245 R4 2.86131 -0.00022 0.00000 0.01479 0.01480 2.87611 R5 2.06095 0.00006 0.00000 0.00226 0.00226 2.06321 R6 2.05495 0.00018 0.00000 0.00011 0.00012 2.05506 R7 2.05941 -0.00004 0.00000 0.00003 0.00003 2.05945 R8 2.07324 -0.00038 0.00000 -0.00212 -0.00212 2.07112 R9 2.07528 -0.00041 0.00000 -0.00044 -0.00044 2.07484 R10 2.62207 -0.00003 0.00000 0.00892 0.00892 2.63098 R11 2.05924 0.00011 0.00000 -0.00022 -0.00022 2.05902 R12 2.06016 0.00012 0.00000 -0.00133 -0.00133 2.05883 R13 2.06119 -0.00010 0.00000 0.00088 0.00088 2.06207 R14 2.06050 0.00006 0.00000 -0.00018 -0.00018 2.06032 R15 2.05950 -0.00010 0.00000 -0.00087 -0.00087 2.05863 R16 2.05542 -0.00004 0.00000 -0.00066 -0.00066 2.05475 R17 1.82841 -0.00026 0.00000 0.00036 0.00036 1.82878 A1 1.91784 -0.00015 0.00000 0.00480 0.00480 1.92264 A2 1.91851 -0.00009 0.00001 0.00462 0.00462 1.92313 A3 1.91174 0.00006 0.00000 -0.00044 -0.00043 1.91131 A4 1.89320 0.00007 0.00001 -0.00189 -0.00190 1.89130 A5 1.90784 0.00024 0.00000 -0.00649 -0.00650 1.90134 A6 1.91459 -0.00013 0.00000 -0.00068 -0.00070 1.91389 A7 1.89835 -0.00025 0.00001 0.00524 0.00524 1.90359 A8 1.89548 -0.00048 0.00000 0.00166 0.00165 1.89713 A9 1.89246 0.00010 0.00000 0.00736 0.00734 1.89980 A10 1.92353 0.00037 -0.00001 -0.00353 -0.00355 1.91998 A11 1.91923 0.00011 -0.00001 -0.00675 -0.00677 1.91245 A12 1.93401 0.00012 0.00000 -0.00349 -0.00351 1.93050 A13 1.86242 -0.00087 0.00000 0.00458 0.00457 1.86699 A14 1.85418 -0.00075 -0.00001 -0.00343 -0.00344 1.85074 A15 1.84705 0.00384 0.00000 0.00500 0.00499 1.85204 A16 1.91795 0.00031 0.00000 0.00324 0.00324 1.92119 A17 1.98977 -0.00122 0.00001 0.00132 0.00129 1.99106 A18 1.98183 -0.00113 0.00000 -0.01005 -0.01005 1.97178 A19 1.89543 0.00007 0.00000 0.00004 0.00003 1.89547 A20 1.90559 -0.00007 0.00000 0.00080 0.00079 1.90638 A21 1.90494 0.00003 0.00001 -0.00333 -0.00333 1.90161 A22 1.91687 -0.00001 0.00000 0.00051 0.00050 1.91738 A23 1.91637 -0.00002 0.00000 -0.00133 -0.00134 1.91503 A24 1.92431 0.00000 0.00000 0.00326 0.00326 1.92757 A25 1.89578 -0.00001 0.00001 -0.00281 -0.00281 1.89297 A26 1.88855 0.00035 0.00000 -0.00401 -0.00401 1.88454 A27 1.89493 0.00012 0.00001 -0.00088 -0.00088 1.89406 A28 1.92393 -0.00020 -0.00001 0.00188 0.00186 1.92580 A29 1.92275 0.00001 -0.00001 -0.00267 -0.00269 1.92006 A30 1.93686 -0.00025 0.00000 0.00819 0.00820 1.94506 A31 1.92657 0.00079 0.00000 -0.00267 -0.00267 1.92389 D1 -1.10238 0.00018 -0.00002 -0.02570 -0.02572 -1.12810 D2 0.99126 0.00021 -0.00002 -0.02593 -0.02596 0.96531 D3 3.09410 0.00013 -0.00002 -0.02486 -0.02489 3.06921 D4 0.97989 0.00012 -0.00001 -0.02219 -0.02219 0.95771 D5 3.07354 0.00015 -0.00001 -0.02242 -0.02243 3.05111 D6 -1.10681 0.00008 -0.00001 -0.02135 -0.02136 -1.12816 D7 3.08472 -0.00006 -0.00001 -0.02041 -0.02042 3.06430 D8 -1.10483 -0.00004 -0.00001 -0.02065 -0.02066 -1.12548 D9 0.99801 -0.00011 -0.00001 -0.01958 -0.01959 0.97842 D10 1.04564 0.00015 0.00000 -0.03862 -0.03860 1.00704 D11 3.09150 -0.00027 0.00000 -0.03436 -0.03436 3.05714 D12 -1.07975 0.00000 -0.00001 -0.04518 -0.04519 -1.12494 D13 -1.05205 0.00031 -0.00001 -0.04596 -0.04595 -1.09800 D14 0.99381 -0.00011 -0.00001 -0.04170 -0.04171 0.95210 D15 3.10574 0.00015 -0.00002 -0.05252 -0.05254 3.05320 D16 -3.13909 0.00029 -0.00001 -0.04024 -0.04024 3.10385 D17 -1.09323 -0.00014 -0.00001 -0.03598 -0.03600 -1.12923 D18 1.01871 0.00013 -0.00002 -0.04680 -0.04683 0.97188 D19 1.04764 0.00005 0.00000 -0.03735 -0.03735 1.01029 D20 3.13745 0.00004 -0.00001 -0.03625 -0.03625 3.10120 D21 -1.04117 0.00002 0.00000 -0.03381 -0.03382 -1.07499 D22 -3.13827 -0.00014 0.00000 -0.02989 -0.02989 3.11503 D23 -1.04846 -0.00015 -0.00001 -0.02879 -0.02880 -1.07725 D24 1.05610 -0.00017 0.00000 -0.02635 -0.02636 1.02975 D25 -1.05546 0.00012 0.00000 -0.03929 -0.03929 -1.09475 D26 1.03435 0.00011 -0.00001 -0.03818 -0.03819 0.99616 D27 3.13891 0.00009 0.00000 -0.03575 -0.03575 3.10316 D28 -3.10892 0.00003 0.00000 0.00102 0.00103 -3.10790 D29 -1.02030 -0.00002 0.00000 -0.00063 -0.00062 -1.02093 D30 1.08337 -0.00005 0.00000 0.00638 0.00639 1.08976 D31 1.07208 0.00002 0.00001 -0.00059 -0.00058 1.07149 D32 -3.12249 -0.00002 0.00001 -0.00224 -0.00224 -3.12472 D33 -1.01881 -0.00005 0.00001 0.00477 0.00478 -1.01404 D34 -1.00172 -0.00013 0.00001 0.00601 0.00602 -0.99570 D35 1.08690 -0.00018 0.00000 0.00436 0.00437 1.09127 D36 -3.09261 -0.00021 0.00001 0.01137 0.01138 -3.08123 D37 2.82205 -0.00016 -0.00007 -0.37027 -0.37033 2.45172 D38 0.78069 -0.00090 -0.00008 -0.37981 -0.37989 0.40080 D39 -1.43408 0.00073 -0.00008 -0.37662 -0.37671 -1.81079 Item Value Threshold Converged? Maximum Force 0.003837 0.000015 NO RMS Force 0.000580 0.000010 NO Maximum Displacement 0.401584 0.000060 NO RMS Displacement 0.055798 0.000040 NO Predicted change in Energy=-1.035759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.662626 -2.926498 -0.012643 2 6 0 -5.166715 -2.919922 -0.044075 3 1 0 -5.520406 -1.889294 0.024811 4 1 0 -5.497814 -3.365189 -0.979358 5 1 0 -5.539175 -3.491367 0.805875 6 6 0 -3.110561 -2.224758 -1.240558 7 1 0 -3.521814 -1.208851 -1.240407 8 1 0 -2.021373 -2.190461 -1.106354 9 6 0 -3.164076 -2.201462 1.213819 10 1 0 -3.580047 -2.685587 2.096874 11 1 0 -2.076098 -2.251091 1.242476 12 1 0 -3.497242 -1.163219 1.171702 13 6 0 -3.160820 -4.363283 0.002617 14 1 0 -2.072170 -4.348136 0.060151 15 1 0 -3.579508 -4.856338 0.879171 16 1 0 -3.478115 -4.849744 -0.916602 17 8 0 -3.499478 -2.994857 -2.333294 18 1 0 -3.758679 -2.423481 -3.070096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504432 0.000000 3 H 2.128038 1.091804 0.000000 4 H 2.120118 1.087493 1.785254 0.000000 5 H 2.123791 1.089812 1.782428 1.790164 0.000000 6 C 1.518219 2.478426 2.742453 2.658530 3.419116 7 H 2.116020 2.657945 2.461331 2.936412 3.669726 8 H 2.105152 3.399077 3.689643 3.671751 4.209977 9 C 1.509450 2.471648 2.657721 3.407435 2.733380 10 H 2.124834 2.675087 2.948309 3.688209 2.480755 11 H 2.132737 3.413863 3.671085 4.229172 3.704296 12 H 2.130534 2.711321 2.436337 3.671241 3.118268 13 C 1.521970 2.471656 3.418883 2.724335 2.657448 14 H 2.134457 3.409820 4.235268 3.712385 3.648326 15 H 2.127563 2.668580 3.646967 3.059011 2.389312 16 H 2.133087 2.708669 3.717725 2.507394 3.009998 17 O 2.327383 2.832987 3.296525 2.442056 3.776409 18 H 3.100043 3.374288 3.601040 2.877949 4.397010 6 7 8 9 10 6 C 0.000000 7 H 1.095990 0.000000 8 H 1.097961 1.798012 0.000000 9 C 2.455071 2.671419 2.586329 0.000000 10 H 3.401652 3.649874 3.596566 1.089584 0.000000 11 H 2.690030 3.056315 2.350250 1.089486 1.783437 12 H 2.663716 2.412665 2.902232 1.091202 1.783369 13 C 2.474126 3.409672 2.692455 2.478001 2.715939 14 H 2.697932 3.694324 2.453340 2.670472 3.030842 15 H 3.411507 4.219016 3.671103 2.707940 2.488968 16 H 2.670317 3.655524 3.038073 3.413314 3.711469 17 O 1.392257 2.093972 2.082601 3.650203 4.441681 18 H 1.951091 2.208890 2.632263 4.330678 5.176696 11 12 13 14 15 11 H 0.000000 12 H 1.791124 0.000000 13 C 2.678661 3.423499 0.000000 14 H 2.407385 3.661976 1.090275 0.000000 15 H 3.029777 3.705600 1.089380 1.789171 0.000000 16 H 3.657904 4.236961 1.087329 1.783911 1.798646 17 O 3.919863 3.954731 2.728325 3.097927 3.713684 18 H 4.632393 4.432770 3.682639 4.043149 4.641939 16 17 18 16 H 0.000000 17 O 2.334111 0.000000 18 H 3.256225 0.967746 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): 4.5601433 2.7401634 2.7346468 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 286.0362073556 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= 0.032177 -0.015244 0.062333 Rot= 0.999976 0.002193 0.006562 0.000705 Ang= 0.80 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393241341 A.U. after 14 cycles NFock= 14 Conv=0.73D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003491740 -0.003071170 0.006661444 2 6 -0.002624067 0.001542886 0.000454249 3 1 0.000773211 -0.000147792 0.000017121 4 1 0.000509222 -0.000967449 -0.000229884 5 1 0.000258596 -0.000216855 -0.000080884 6 6 -0.002077489 -0.003671678 -0.005383802 7 1 0.000665217 -0.000614373 -0.000285291 8 1 -0.001063045 -0.000456123 -0.001209922 9 6 -0.002468195 -0.000874288 -0.000662490 10 1 0.000094299 -0.000120913 0.000291470 11 1 0.000417085 0.000183686 -0.000210127 12 1 0.000306594 -0.000191240 0.000169308 13 6 -0.000682736 0.003805766 0.000767194 14 1 0.000109438 0.000025095 0.000194454 15 1 0.000120009 -0.000537401 -0.000149325 16 1 -0.000770396 -0.000303747 0.000453069 17 8 0.002998643 0.007003380 -0.001049733 18 1 -0.000058126 -0.001387784 0.000253148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003380 RMS 0.001989328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008792816 RMS 0.001493684 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 9 10 11 13 12 14 16 17 18 15 20 19 DE= 5.25D-06 DEPred=-1.04D-04 R=-5.07D-02 Trust test=-5.07D-02 RLast= 6.76D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 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 -0.45096. Iteration 1 RMS(Cart)= 0.02613564 RMS(Int)= 0.00235823 Iteration 2 RMS(Cart)= 0.00242546 RMS(Int)= 0.00001052 Iteration 3 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 0.00108 0.00608 0.00000 0.00608 2.84904 R2 2.86902 0.00678 0.00102 0.00000 0.00102 2.87004 R3 2.85245 -0.00136 -0.00224 0.00000 -0.00224 2.85021 R4 2.87611 -0.00321 -0.00667 0.00000 -0.00667 2.86943 R5 2.06321 -0.00039 -0.00102 0.00000 -0.00102 2.06219 R6 2.05506 0.00044 -0.00005 0.00000 -0.00005 2.05501 R7 2.05945 -0.00004 -0.00001 0.00000 -0.00001 2.05943 R8 2.07112 -0.00082 0.00096 0.00000 0.00096 2.07208 R9 2.07484 -0.00122 0.00020 0.00000 0.00020 2.07504 R10 2.63098 -0.00330 -0.00402 0.00000 -0.00402 2.62696 R11 2.05902 0.00025 0.00010 0.00000 0.00010 2.05912 R12 2.05883 0.00040 0.00060 0.00000 0.00060 2.05943 R13 2.06207 -0.00028 -0.00040 0.00000 -0.00040 2.06168 R14 2.06032 0.00012 0.00008 0.00000 0.00008 2.06040 R15 2.05863 0.00008 0.00039 0.00000 0.00039 2.05902 R16 2.05475 -0.00002 0.00030 0.00000 0.00030 2.05505 R17 1.82878 -0.00100 -0.00016 0.00000 -0.00016 1.82861 A1 1.92264 -0.00046 -0.00216 0.00000 -0.00216 1.92047 A2 1.92313 -0.00017 -0.00208 0.00000 -0.00208 1.92104 A3 1.91131 0.00015 0.00019 0.00000 0.00019 1.91150 A4 1.89130 0.00038 0.00086 0.00000 0.00087 1.89216 A5 1.90134 0.00060 0.00293 0.00000 0.00293 1.90427 A6 1.91389 -0.00050 0.00031 0.00000 0.00032 1.91421 A7 1.90359 -0.00070 -0.00236 0.00000 -0.00236 1.90123 A8 1.89713 -0.00085 -0.00074 0.00000 -0.00074 1.89639 A9 1.89980 -0.00017 -0.00331 0.00000 -0.00331 1.89649 A10 1.91998 0.00092 0.00160 0.00000 0.00160 1.92158 A11 1.91245 0.00055 0.00306 0.00000 0.00306 1.91551 A12 1.93050 0.00021 0.00158 0.00000 0.00158 1.93209 A13 1.86699 -0.00199 -0.00206 0.00000 -0.00206 1.86493 A14 1.85074 -0.00138 0.00155 0.00000 0.00155 1.85229 A15 1.85204 0.00879 -0.00225 0.00000 -0.00225 1.84979 A16 1.92119 0.00064 -0.00146 0.00000 -0.00146 1.91973 A17 1.99106 -0.00270 -0.00058 0.00000 -0.00058 1.99049 A18 1.97178 -0.00292 0.00453 0.00000 0.00453 1.97631 A19 1.89547 0.00023 -0.00002 0.00000 -0.00001 1.89545 A20 1.90638 -0.00027 -0.00036 0.00000 -0.00036 1.90602 A21 1.90161 0.00036 0.00150 0.00000 0.00150 1.90311 A22 1.91738 0.00001 -0.00023 0.00000 -0.00023 1.91715 A23 1.91503 -0.00012 0.00060 0.00000 0.00060 1.91563 A24 1.92757 -0.00020 -0.00147 0.00000 -0.00147 1.92610 A25 1.89297 -0.00004 0.00127 0.00000 0.00127 1.89424 A26 1.88454 0.00070 0.00181 0.00000 0.00181 1.88635 A27 1.89406 -0.00005 0.00039 0.00000 0.00040 1.89445 A28 1.92580 -0.00028 -0.00084 0.00000 -0.00084 1.92496 A29 1.92006 0.00031 0.00121 0.00000 0.00122 1.92127 A30 1.94506 -0.00061 -0.00370 0.00000 -0.00370 1.94137 A31 1.92389 0.00181 0.00121 0.00000 0.00121 1.92510 D1 -1.12810 0.00026 0.01160 0.00000 0.01160 -1.11650 D2 0.96531 0.00046 0.01171 0.00000 0.01171 0.97701 D3 3.06921 0.00010 0.01122 0.00000 0.01122 3.08044 D4 0.95771 0.00033 0.01001 0.00000 0.01000 0.96771 D5 3.05111 0.00053 0.01011 0.00000 0.01011 3.06122 D6 -1.12816 0.00018 0.00963 0.00000 0.00963 -1.11853 D7 3.06430 -0.00030 0.00921 0.00000 0.00921 3.07350 D8 -1.12548 -0.00009 0.00932 0.00000 0.00932 -1.11617 D9 0.97842 -0.00045 0.00883 0.00000 0.00883 0.98726 D10 1.00704 0.00057 0.01741 0.00000 0.01741 1.02444 D11 3.05714 -0.00032 0.01549 0.00000 0.01549 3.07264 D12 -1.12494 0.00003 0.02038 0.00000 0.02038 -1.10456 D13 -1.09800 0.00082 0.02072 0.00000 0.02072 -1.07728 D14 0.95210 -0.00008 0.01881 0.00000 0.01881 0.97091 D15 3.05320 0.00028 0.02369 0.00000 0.02369 3.07690 D16 3.10385 0.00086 0.01815 0.00000 0.01815 3.12200 D17 -1.12923 -0.00004 0.01623 0.00000 0.01623 -1.11299 D18 0.97188 0.00031 0.02112 0.00000 0.02112 0.99300 D19 1.01029 0.00020 0.01684 0.00000 0.01684 1.02713 D20 3.10120 0.00019 0.01635 0.00000 0.01635 3.11754 D21 -1.07499 0.00000 0.01525 0.00000 0.01525 -1.05974 D22 3.11503 -0.00022 0.01348 0.00000 0.01348 3.12851 D23 -1.07725 -0.00023 0.01299 0.00000 0.01299 -1.06427 D24 1.02975 -0.00042 0.01189 0.00000 0.01189 1.04163 D25 -1.09475 0.00044 0.01772 0.00000 0.01772 -1.07703 D26 0.99616 0.00043 0.01722 0.00000 0.01722 1.01338 D27 3.10316 0.00024 0.01612 0.00000 0.01612 3.11928 D28 -3.10790 0.00007 -0.00046 0.00000 -0.00046 -3.10836 D29 -1.02093 0.00011 0.00028 0.00000 0.00028 -1.02065 D30 1.08976 -0.00025 -0.00288 0.00000 -0.00288 1.08688 D31 1.07149 0.00017 0.00026 0.00000 0.00026 1.07176 D32 -3.12472 0.00021 0.00101 0.00000 0.00101 -3.12372 D33 -1.01404 -0.00015 -0.00215 0.00000 -0.00215 -1.01619 D34 -0.99570 -0.00036 -0.00271 0.00000 -0.00271 -0.99842 D35 1.09127 -0.00032 -0.00197 0.00000 -0.00197 1.08930 D36 -3.08123 -0.00067 -0.00513 0.00000 -0.00513 -3.08636 D37 2.45172 -0.00020 0.16700 0.00000 0.16700 2.61872 D38 0.40080 -0.00201 0.17131 0.00000 0.17131 0.57211 D39 -1.81079 0.00197 0.16988 0.00000 0.16988 -1.64091 Item Value Threshold Converged? Maximum Force 0.008793 0.000015 NO RMS Force 0.001494 0.000010 NO Maximum Displacement 0.182639 0.000060 NO RMS Displacement 0.025709 0.000040 NO Predicted change in Energy=-4.577219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.665516 -2.928602 -0.011021 2 6 0 -5.172965 -2.923044 -0.034911 3 1 0 -5.524218 -1.891566 0.024549 4 1 0 -5.507817 -3.378886 -0.963707 5 1 0 -5.537401 -3.486280 0.823941 6 6 0 -3.123016 -2.224868 -1.242722 7 1 0 -3.522886 -1.203996 -1.227544 8 1 0 -2.031493 -2.202301 -1.125191 9 6 0 -3.164620 -2.202069 1.212139 10 1 0 -3.563028 -2.696571 2.097604 11 1 0 -2.075452 -2.235676 1.228170 12 1 0 -3.511993 -1.168378 1.179279 13 6 0 -3.163586 -4.361603 0.004176 14 1 0 -2.074585 -4.346818 0.055693 15 1 0 -3.576797 -4.855318 0.883211 16 1 0 -3.487469 -4.851237 -0.911240 17 8 0 -3.541842 -2.981143 -2.331341 18 1 0 -3.662030 -2.415183 -3.106976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507649 0.000000 3 H 2.128728 1.091266 0.000000 4 H 2.122367 1.087466 1.785788 0.000000 5 H 2.124175 1.089804 1.783904 1.791115 0.000000 6 C 1.518760 2.479627 2.735477 2.663998 3.419285 7 H 2.115309 2.664631 2.458824 2.956299 3.670923 8 H 2.106874 3.402504 3.690201 3.673590 4.211782 9 C 1.508266 2.471515 2.659790 3.407312 2.725799 10 H 2.123828 2.681568 2.965107 3.690446 2.478711 11 H 2.131676 3.415031 3.668937 4.229939 3.703039 12 H 2.130439 2.704060 2.430114 3.669067 3.098582 13 C 1.518439 2.471555 3.416736 2.719918 2.659549 14 H 2.132334 3.411055 4.234288 3.709872 3.649907 15 H 2.125973 2.669154 3.648777 3.052835 2.392017 16 H 2.130404 2.706803 3.712641 2.500476 3.012671 17 O 2.324207 2.817363 3.266070 2.427691 3.767390 18 H 3.138240 3.460988 3.680811 2.988186 4.485128 6 7 8 9 10 6 C 0.000000 7 H 1.096496 0.000000 8 H 1.098065 1.797593 0.000000 9 C 2.455319 2.660180 2.597516 0.000000 10 H 3.402042 3.644997 3.602264 1.089637 0.000000 11 H 2.683805 3.031495 2.354007 1.089804 1.783598 12 H 2.670873 2.407112 2.927705 1.090992 1.783619 13 C 2.474275 3.408330 2.686948 2.474421 2.704501 14 H 2.699585 3.690745 2.448529 2.669361 3.017976 15 H 3.412444 4.217860 3.668807 2.705145 2.476919 16 H 2.672176 3.661102 3.030265 3.410434 3.701546 17 O 1.390129 2.092122 2.083878 3.647671 4.438129 18 H 1.949924 2.240223 2.575160 4.352883 5.213122 11 12 13 14 15 11 H 0.000000 12 H 1.790297 0.000000 13 C 2.683610 3.420371 0.000000 14 H 2.414875 3.664841 1.090319 0.000000 15 H 3.039006 3.699376 1.089588 1.788855 0.000000 16 H 3.662243 4.234893 1.087487 1.784835 1.796678 17 O 3.921242 3.951134 2.739231 3.117024 3.721170 18 H 4.619843 4.466433 3.703548 4.031584 4.677940 16 17 18 16 H 0.000000 17 O 2.348808 0.000000 18 H 3.284219 0.967660 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): 4.5651325 2.7401415 2.7335893 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 286.0704257678 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.017498 -0.009121 0.031648 Rot= 0.999993 0.001431 0.003575 0.000367 Ang= 0.44 deg. B after Tr= -0.014763 0.005820 -0.030422 Rot= 0.999995 -0.000757 -0.002980 -0.000308 Ang= -0.35 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393275796 A.U. after 11 cycles NFock= 11 Conv=0.58D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002016419 -0.001798406 0.004428153 2 6 -0.001487592 0.000958089 0.000396324 3 1 0.000522144 -0.000027554 0.000016376 4 1 0.000436597 -0.000663974 -0.000195853 5 1 0.000165645 -0.000077982 -0.000024736 6 6 -0.001445868 -0.002307049 -0.003257714 7 1 0.000419592 -0.000511265 -0.000280140 8 1 -0.000684146 -0.000229553 -0.000624969 9 6 -0.001613602 -0.000538459 -0.000424012 10 1 0.000041271 -0.000090603 0.000201555 11 1 0.000278683 0.000097530 -0.000129407 12 1 0.000192507 -0.000146858 0.000093725 13 6 -0.000514546 0.002355823 0.000494401 14 1 0.000083148 -0.000001278 0.000120626 15 1 0.000167480 -0.000374380 -0.000135385 16 1 -0.000503457 -0.000258908 0.000320528 17 8 0.002274734 0.004552687 -0.001204737 18 1 -0.000349009 -0.000937862 0.000205266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552687 RMS 0.001283869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006028287 RMS 0.000996732 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 15 20 19 21 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00247 0.00009 0.00034 0.00231 0.00606 Eigenvalues --- 0.02069 0.04138 0.04849 0.05101 0.05775 Eigenvalues --- 0.05825 0.05861 0.05926 0.05950 0.06344 Eigenvalues --- 0.06435 0.07855 0.11165 0.13417 0.14488 Eigenvalues --- 0.14620 0.15476 0.15818 0.16000 0.16013 Eigenvalues --- 0.16080 0.16216 0.16447 0.16706 0.17554 Eigenvalues --- 0.20521 0.28165 0.30323 0.32766 0.33769 Eigenvalues --- 0.33938 0.34284 0.34725 0.34773 0.34813 Eigenvalues --- 0.34831 0.34852 0.34893 0.35160 0.35674 Eigenvalues --- 0.44467 0.53780 1.26040 RFO step: Lambda=-2.76136567D-03 EMin=-2.46651640D-03 Quartic linear search produced a step of 0.00675. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.01454771 RMS(Int)= 0.00012273 Iteration 2 RMS(Cart)= 0.00015927 RMS(Int)= 0.00001850 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84904 0.00036 -0.00005 -0.01615 -0.01620 2.83285 R2 2.87004 0.00453 -0.00001 0.00661 0.00660 2.87664 R3 2.85021 -0.00090 0.00002 0.00686 0.00688 2.85709 R4 2.86943 -0.00187 0.00005 0.01958 0.01964 2.88907 R5 2.06219 -0.00019 0.00001 0.00434 0.00434 2.06654 R6 2.05501 0.00031 0.00000 0.00264 0.00264 2.05765 R7 2.05943 -0.00003 0.00000 0.00006 0.00006 2.05949 R8 2.07208 -0.00063 -0.00001 -0.00302 -0.00303 2.06905 R9 2.07504 -0.00075 0.00000 -0.00402 -0.00402 2.07102 R10 2.62696 -0.00176 0.00003 0.01243 0.01247 2.63943 R11 2.05912 0.00019 0.00000 0.00089 0.00089 2.06000 R12 2.05943 0.00027 0.00000 -0.00060 -0.00060 2.05883 R13 2.06168 -0.00020 0.00000 -0.00050 -0.00050 2.06118 R14 2.06040 0.00009 0.00000 0.00129 0.00129 2.06169 R15 2.05902 0.00000 0.00000 -0.00210 -0.00210 2.05692 R16 2.05505 0.00000 0.00000 -0.00083 -0.00083 2.05422 R17 1.82861 -0.00067 0.00000 -0.00006 -0.00006 1.82855 A1 1.92047 -0.00031 0.00002 -0.00272 -0.00271 1.91777 A2 1.92104 -0.00013 0.00002 0.00440 0.00442 1.92546 A3 1.91150 0.00012 0.00000 -0.00142 -0.00143 1.91007 A4 1.89216 0.00025 -0.00001 -0.00120 -0.00120 1.89096 A5 1.90427 0.00040 -0.00002 0.00002 -0.00001 1.90427 A6 1.91421 -0.00032 0.00000 0.00091 0.00090 1.91511 A7 1.90123 -0.00050 0.00002 0.00834 0.00833 1.90956 A8 1.89639 -0.00072 0.00001 0.00185 0.00184 1.89822 A9 1.89649 -0.00006 0.00003 0.01279 0.01277 1.90927 A10 1.92158 0.00069 -0.00001 -0.00775 -0.00777 1.91381 A11 1.91551 0.00035 -0.00003 -0.00933 -0.00942 1.90610 A12 1.93209 0.00021 -0.00001 -0.00526 -0.00530 1.92679 A13 1.86493 -0.00136 0.00002 -0.00395 -0.00394 1.86100 A14 1.85229 -0.00105 -0.00001 -0.00414 -0.00410 1.84819 A15 1.84979 0.00603 0.00002 0.02378 0.02382 1.87361 A16 1.91973 0.00045 0.00001 0.00402 0.00398 1.92371 A17 1.99049 -0.00190 0.00000 -0.00541 -0.00546 1.98502 A18 1.97631 -0.00187 -0.00004 -0.01294 -0.01299 1.96332 A19 1.89545 0.00013 0.00000 -0.00117 -0.00118 1.89427 A20 1.90602 -0.00017 0.00000 -0.00053 -0.00053 1.90550 A21 1.90311 0.00021 -0.00001 -0.00160 -0.00161 1.90150 A22 1.91715 0.00001 0.00000 -0.00028 -0.00028 1.91688 A23 1.91563 -0.00007 0.00000 -0.00240 -0.00241 1.91322 A24 1.92610 -0.00011 0.00001 0.00586 0.00588 1.93198 A25 1.89424 -0.00003 -0.00001 -0.00038 -0.00039 1.89385 A26 1.88635 0.00055 -0.00001 -0.00107 -0.00109 1.88526 A27 1.89445 0.00004 0.00000 0.00030 0.00030 1.89475 A28 1.92496 -0.00024 0.00001 -0.00492 -0.00492 1.92004 A29 1.92127 0.00017 -0.00001 -0.00553 -0.00555 1.91573 A30 1.94137 -0.00046 0.00003 0.01152 0.01154 1.95291 A31 1.92510 0.00134 -0.00001 -0.00049 -0.00050 1.92460 D1 -1.11650 0.00020 -0.00010 0.01275 0.01268 -1.10382 D2 0.97701 0.00031 -0.00010 0.00937 0.00927 0.98628 D3 3.08044 0.00010 -0.00009 0.01166 0.01156 3.09200 D4 0.96771 0.00023 -0.00008 0.01232 0.01226 0.97997 D5 3.06122 0.00034 -0.00008 0.00894 0.00885 3.07007 D6 -1.11853 0.00013 -0.00008 0.01123 0.01114 -1.10740 D7 3.07350 -0.00017 -0.00008 0.01531 0.01525 3.08875 D8 -1.11617 -0.00006 -0.00008 0.01192 0.01184 -1.10433 D9 0.98726 -0.00027 -0.00007 0.01421 0.01413 1.00139 D10 1.02444 0.00034 -0.00014 -0.00281 -0.00294 1.02151 D11 3.07264 -0.00031 -0.00013 -0.00212 -0.00224 3.07039 D12 -1.10456 0.00004 -0.00017 -0.00714 -0.00731 -1.11187 D13 -1.07728 0.00053 -0.00017 -0.00581 -0.00597 -1.08325 D14 0.97091 -0.00012 -0.00015 -0.00512 -0.00527 0.96563 D15 3.07690 0.00024 -0.00019 -0.01014 -0.01034 3.06656 D16 3.12200 0.00054 -0.00015 -0.00621 -0.00635 3.11565 D17 -1.11299 -0.00011 -0.00013 -0.00552 -0.00566 -1.11865 D18 0.99300 0.00024 -0.00017 -0.01054 -0.01072 0.98227 D19 1.02713 0.00013 -0.00014 -0.02075 -0.02089 1.00625 D20 3.11754 0.00012 -0.00013 -0.02209 -0.02222 3.09532 D21 -1.05974 0.00002 -0.00013 -0.01623 -0.01635 -1.07609 D22 3.12851 -0.00017 -0.00011 -0.02218 -0.02229 3.10622 D23 -1.06427 -0.00018 -0.00011 -0.02352 -0.02363 -1.08790 D24 1.04163 -0.00029 -0.00010 -0.01766 -0.01776 1.02388 D25 -1.07703 0.00028 -0.00015 -0.02234 -0.02249 -1.09952 D26 1.01338 0.00027 -0.00014 -0.02368 -0.02383 0.98955 D27 3.11928 0.00016 -0.00013 -0.01782 -0.01796 3.10132 D28 -3.10836 0.00004 0.00000 -0.00780 -0.00780 -3.11616 D29 -1.02065 0.00005 0.00000 -0.01452 -0.01452 -1.03517 D30 1.08688 -0.00017 0.00002 -0.00111 -0.00108 1.08580 D31 1.07176 0.00010 0.00000 -0.00361 -0.00361 1.06815 D32 -3.12372 0.00011 -0.00001 -0.01033 -0.01034 -3.13405 D33 -1.01619 -0.00011 0.00002 0.00309 0.00311 -1.01308 D34 -0.99842 -0.00025 0.00002 -0.00270 -0.00268 -1.00110 D35 1.08930 -0.00025 0.00002 -0.00942 -0.00941 1.07989 D36 -3.08636 -0.00046 0.00004 0.00399 0.00404 -3.08232 D37 2.61872 -0.00023 -0.00137 0.00878 0.00744 2.62616 D38 0.57211 -0.00143 -0.00141 0.00116 -0.00021 0.57191 D39 -1.64091 0.00124 -0.00140 0.01162 0.01014 -1.63077 Item Value Threshold Converged? Maximum Force 0.006028 0.000015 NO RMS Force 0.000997 0.000010 NO Maximum Displacement 0.045023 0.000060 NO RMS Displacement 0.014575 0.000040 NO Predicted change in Energy=-1.320116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.670048 -2.928994 -0.006679 2 6 0 -5.168962 -2.925748 -0.028611 3 1 0 -5.530845 -1.894789 0.016631 4 1 0 -5.506675 -3.392193 -0.952730 5 1 0 -5.544686 -3.475871 0.833905 6 6 0 -3.132719 -2.223809 -1.244113 7 1 0 -3.539360 -1.207377 -1.226856 8 1 0 -2.043502 -2.198088 -1.125692 9 6 0 -3.161246 -2.198974 1.215637 10 1 0 -3.573558 -2.679629 2.102938 11 1 0 -2.073332 -2.253132 1.237795 12 1 0 -3.494716 -1.161356 1.172816 13 6 0 -3.164507 -4.371765 0.006243 14 1 0 -2.074430 -4.356436 0.048439 15 1 0 -3.564710 -4.860809 0.892499 16 1 0 -3.490100 -4.860709 -0.908411 17 8 0 -3.531872 -2.970187 -2.355166 18 1 0 -3.641450 -2.393673 -3.124537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.499078 0.000000 3 H 2.129011 1.093564 0.000000 4 H 2.117253 1.088861 1.783946 0.000000 5 H 2.126011 1.089834 1.779874 1.788997 0.000000 6 C 1.522252 2.473147 2.729238 2.661897 3.421024 7 H 2.114208 2.654090 2.446387 2.952777 3.662531 8 H 2.105247 3.391398 3.682181 3.667338 4.210824 9 C 1.511908 2.471291 2.673040 3.409783 2.730746 10 H 2.126494 2.673834 2.966416 3.685348 2.475841 11 H 2.134247 3.411616 3.684298 4.228913 3.702502 12 H 2.132251 2.712860 2.453673 3.680022 3.110341 13 C 1.528832 2.471846 3.425650 2.713842 2.674491 14 H 2.141642 3.410123 4.243528 3.703027 3.665383 15 H 2.133431 2.677037 3.664711 3.054984 2.416979 16 H 2.139398 2.708634 3.717126 2.495010 3.028987 17 O 2.352909 2.845154 3.282956 2.458610 3.804907 18 H 3.163609 3.493015 3.699410 3.031971 4.523574 6 7 8 9 10 6 C 0.000000 7 H 1.094892 0.000000 8 H 1.095938 1.797036 0.000000 9 C 2.460041 2.663082 2.594450 0.000000 10 H 3.406591 3.640910 3.605136 1.090107 0.000000 11 H 2.698709 3.052433 2.364316 1.089487 1.783550 12 H 2.664845 2.400529 2.909292 1.090728 1.782273 13 C 2.485582 3.416782 2.694958 2.486698 2.725211 14 H 2.709016 3.699862 2.457235 2.682939 3.046315 15 H 3.421330 4.223728 3.671137 2.711561 2.494551 16 H 2.682100 3.667515 3.037994 3.421192 3.719179 17 O 1.396726 2.092998 2.079180 3.671889 4.467757 18 H 1.955417 2.240293 2.566530 4.370997 5.235730 11 12 13 14 15 11 H 0.000000 12 H 1.793469 0.000000 13 C 2.682534 3.431714 0.000000 14 H 2.416290 3.672871 1.091001 0.000000 15 H 3.023808 3.710718 1.088475 1.785431 0.000000 16 H 3.662361 4.244613 1.087046 1.781566 1.802455 17 O 3.943460 3.964834 2.770493 3.134190 3.758039 18 H 4.637746 4.472961 3.733912 4.046698 4.714788 16 17 18 16 H 0.000000 17 O 2.380949 0.000000 18 H 3.319696 0.967629 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): 4.5525238 2.7139845 2.6987252 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 285.2198607147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001467 0.003026 0.005237 Rot= 1.000000 -0.000681 0.000071 -0.000211 Ang= -0.08 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393071198 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -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 0.005600903 -0.005727242 0.001585094 2 6 -0.006977981 0.001897813 -0.000630390 3 1 0.001757061 -0.000909616 -0.000048734 4 1 0.000844826 -0.000386290 0.000233607 5 1 0.001130792 -0.000622521 0.000236363 6 6 -0.000456082 -0.003382446 -0.006671025 7 1 0.000267286 0.000323099 -0.000074908 8 1 0.000406375 0.000372000 0.000079398 9 6 -0.002474776 -0.001893882 -0.001529854 10 1 0.000111200 -0.000257178 -0.000189791 11 1 0.000359506 0.000497169 -0.000310032 12 1 0.000428837 0.000075236 -0.000046163 13 6 0.000576960 0.006759582 0.000387718 14 1 -0.000292128 0.000665878 0.000107793 15 1 -0.000910305 -0.000766347 -0.000081239 16 1 -0.001487920 -0.000262029 0.000276377 17 8 0.001719319 0.004030179 0.006000151 18 1 -0.000603875 -0.000413405 0.000675636 ------------------------------------------------------------------- Cartesian Forces: Max 0.006977981 RMS 0.002365236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007561488 RMS 0.001317278 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 15 20 19 22 21 DE= 2.05D-04 DEPred=-1.32D-04 R=-1.55D+00 Trust test=-1.55D+00 RLast= 9.39D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 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 -0.81043. Iteration 1 RMS(Cart)= 0.01181646 RMS(Int)= 0.00008099 Iteration 2 RMS(Cart)= 0.00010345 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83285 0.00325 0.01313 0.00000 0.01313 2.84597 R2 2.87664 0.00089 -0.00535 0.00000 -0.00535 2.87129 R3 2.85709 -0.00297 -0.00558 0.00000 -0.00558 2.85151 R4 2.88907 -0.00673 -0.01592 0.00000 -0.01592 2.87316 R5 2.06654 -0.00144 -0.00352 0.00000 -0.00352 2.06302 R6 2.05765 -0.00030 -0.00214 0.00000 -0.00214 2.05551 R7 2.05949 0.00011 -0.00005 0.00000 -0.00005 2.05944 R8 2.06905 0.00020 0.00246 0.00000 0.00246 2.07150 R9 2.07102 0.00042 0.00326 0.00000 0.00326 2.07428 R10 2.63943 -0.00756 -0.01010 0.00000 -0.01010 2.62933 R11 2.06000 -0.00008 -0.00072 0.00000 -0.00072 2.05928 R12 2.05883 0.00033 0.00049 0.00000 0.00049 2.05932 R13 2.06118 -0.00006 0.00041 0.00000 0.00041 2.06158 R14 2.06169 -0.00028 -0.00104 0.00000 -0.00104 2.06065 R15 2.05692 0.00061 0.00170 0.00000 0.00170 2.05862 R16 2.05422 0.00033 0.00068 0.00000 0.00068 2.05489 R17 1.82855 -0.00072 0.00005 0.00000 0.00005 1.82860 A1 1.91777 -0.00001 0.00219 0.00000 0.00219 1.91996 A2 1.92546 -0.00022 -0.00358 0.00000 -0.00358 1.92188 A3 1.91007 0.00014 0.00116 0.00000 0.00116 1.91123 A4 1.89096 0.00026 0.00097 0.00000 0.00097 1.89193 A5 1.90427 0.00000 0.00001 0.00000 0.00001 1.90427 A6 1.91511 -0.00018 -0.00073 0.00000 -0.00073 1.91438 A7 1.90956 -0.00148 -0.00675 0.00000 -0.00674 1.90282 A8 1.89822 -0.00063 -0.00149 0.00000 -0.00149 1.89674 A9 1.90927 -0.00143 -0.01035 0.00000 -0.01035 1.89892 A10 1.91381 0.00122 0.00630 0.00000 0.00630 1.92011 A11 1.90610 0.00147 0.00763 0.00000 0.00764 1.91374 A12 1.92679 0.00081 0.00430 0.00000 0.00430 1.93109 A13 1.86100 0.00058 0.00319 0.00000 0.00319 1.86419 A14 1.84819 0.00102 0.00332 0.00000 0.00331 1.85150 A15 1.87361 -0.00259 -0.01930 0.00000 -0.01931 1.85430 A16 1.92371 -0.00049 -0.00323 0.00000 -0.00322 1.92049 A17 1.98502 0.00049 0.00443 0.00000 0.00443 1.98946 A18 1.96332 0.00095 0.01053 0.00000 0.01053 1.97385 A19 1.89427 -0.00026 0.00095 0.00000 0.00095 1.89523 A20 1.90550 -0.00007 0.00043 0.00000 0.00043 1.90592 A21 1.90150 0.00027 0.00131 0.00000 0.00131 1.90281 A22 1.91688 0.00022 0.00022 0.00000 0.00022 1.91710 A23 1.91322 0.00021 0.00196 0.00000 0.00196 1.91518 A24 1.93198 -0.00037 -0.00476 0.00000 -0.00476 1.92721 A25 1.89385 -0.00070 0.00032 0.00000 0.00032 1.89416 A26 1.88526 0.00042 0.00088 0.00000 0.00089 1.88614 A27 1.89475 -0.00059 -0.00024 0.00000 -0.00024 1.89451 A28 1.92004 0.00047 0.00399 0.00000 0.00399 1.92403 A29 1.91573 0.00098 0.00450 0.00000 0.00450 1.92022 A30 1.95291 -0.00062 -0.00935 0.00000 -0.00935 1.94355 A31 1.92460 0.00020 0.00041 0.00000 0.00041 1.92500 D1 -1.10382 -0.00008 -0.01027 0.00000 -0.01028 -1.11410 D2 0.98628 0.00014 -0.00751 0.00000 -0.00751 0.97877 D3 3.09200 -0.00011 -0.00937 0.00000 -0.00937 3.08263 D4 0.97997 0.00010 -0.00993 0.00000 -0.00994 0.97003 D5 3.07007 0.00033 -0.00717 0.00000 -0.00717 3.06290 D6 -1.10740 0.00007 -0.00903 0.00000 -0.00903 -1.11642 D7 3.08875 -0.00017 -0.01236 0.00000 -0.01236 3.07639 D8 -1.10433 0.00006 -0.00959 0.00000 -0.00959 -1.11392 D9 1.00139 -0.00020 -0.01145 0.00000 -0.01145 0.98994 D10 1.02151 -0.00019 0.00238 0.00000 0.00238 1.02389 D11 3.07039 0.00002 0.00182 0.00000 0.00182 3.07221 D12 -1.11187 0.00033 0.00593 0.00000 0.00593 -1.10594 D13 -1.08325 -0.00008 0.00484 0.00000 0.00484 -1.07842 D14 0.96563 0.00013 0.00427 0.00000 0.00427 0.96991 D15 3.06656 0.00044 0.00838 0.00000 0.00838 3.07494 D16 3.11565 -0.00002 0.00515 0.00000 0.00515 3.12080 D17 -1.11865 0.00019 0.00458 0.00000 0.00458 -1.11406 D18 0.98227 0.00051 0.00869 0.00000 0.00869 0.99097 D19 1.00625 0.00013 0.01693 0.00000 0.01693 1.02317 D20 3.09532 0.00020 0.01801 0.00000 0.01801 3.11333 D21 -1.07609 -0.00013 0.01325 0.00000 0.01325 -1.06284 D22 3.10622 0.00015 0.01806 0.00000 0.01806 3.12428 D23 -1.08790 0.00022 0.01915 0.00000 0.01915 -1.06875 D24 1.02388 -0.00011 0.01439 0.00000 0.01439 1.03827 D25 -1.09952 0.00020 0.01823 0.00000 0.01823 -1.08129 D26 0.98955 0.00028 0.01931 0.00000 0.01931 1.00886 D27 3.10132 -0.00006 0.01455 0.00000 0.01455 3.11588 D28 -3.11616 0.00006 0.00632 0.00000 0.00632 -3.10984 D29 -1.03517 0.00047 0.01177 0.00000 0.01177 -1.02340 D30 1.08580 -0.00038 0.00088 0.00000 0.00088 1.08668 D31 1.06815 -0.00002 0.00293 0.00000 0.00293 1.07107 D32 -3.13405 0.00039 0.00838 0.00000 0.00838 -3.12568 D33 -1.01308 -0.00046 -0.00252 0.00000 -0.00252 -1.01560 D34 -1.00110 -0.00023 0.00217 0.00000 0.00217 -0.99892 D35 1.07989 0.00018 0.00762 0.00000 0.00762 1.08751 D36 -3.08232 -0.00067 -0.00327 0.00000 -0.00327 -3.08560 D37 2.62616 -0.00068 -0.00603 0.00000 -0.00604 2.62012 D38 0.57191 0.00002 0.00017 0.00000 0.00016 0.57207 D39 -1.63077 -0.00052 -0.00822 0.00000 -0.00820 -1.63898 Item Value Threshold Converged? Maximum Force 0.007561 0.000015 NO RMS Force 0.001317 0.000010 NO Maximum Displacement 0.036449 0.000060 NO RMS Displacement 0.011813 0.000040 NO Predicted change in Energy=-9.546698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.666375 -2.928670 -0.010198 2 6 0 -5.172207 -2.923554 -0.033715 3 1 0 -5.525478 -1.892153 0.023057 4 1 0 -5.507606 -3.381404 -0.961636 5 1 0 -5.538792 -3.484312 0.825851 6 6 0 -3.124853 -2.224650 -1.242981 7 1 0 -3.526014 -1.204618 -1.227407 8 1 0 -2.033767 -2.201489 -1.125272 9 6 0 -3.163983 -2.201484 1.212812 10 1 0 -3.565042 -2.693394 2.098634 11 1 0 -2.075020 -2.238996 1.229988 12 1 0 -3.508725 -1.167027 1.178078 13 6 0 -3.163757 -4.363522 0.004561 14 1 0 -2.074546 -4.348632 0.054313 15 1 0 -3.574510 -4.856361 0.884977 16 1 0 -3.487962 -4.853021 -0.910714 17 8 0 -3.539961 -2.979102 -2.335878 18 1 0 -3.658120 -2.411150 -3.110361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506024 0.000000 3 H 2.128787 1.091701 0.000000 4 H 2.121399 1.087730 1.785443 0.000000 5 H 2.124537 1.089810 1.783150 1.790718 0.000000 6 C 1.519422 2.478396 2.734302 2.663596 3.419636 7 H 2.115101 2.662629 2.456465 2.955628 3.669352 8 H 2.106559 3.400394 3.688685 3.672401 4.211616 9 C 1.508956 2.471473 2.662304 3.407786 2.726738 10 H 2.124334 2.680086 2.965353 3.689466 2.478147 11 H 2.132164 3.414401 3.671872 4.229770 3.702952 12 H 2.130783 2.705735 2.434579 3.671153 3.100813 13 C 1.520410 2.471608 3.418440 2.718772 2.662390 14 H 2.134098 3.410879 4.236059 3.708582 3.652851 15 H 2.127386 2.670651 3.651810 3.053251 2.396752 16 H 2.132109 2.707148 3.713507 2.499442 3.015779 17 O 2.329660 2.822635 3.269298 2.433519 3.774532 18 H 3.143073 3.467098 3.684385 2.996500 4.492479 6 7 8 9 10 6 C 0.000000 7 H 1.096192 0.000000 8 H 1.097662 1.797493 0.000000 9 C 2.456214 2.660729 2.596926 0.000000 10 H 3.402922 3.644245 3.602824 1.089726 0.000000 11 H 2.686621 3.035475 2.355920 1.089744 1.783589 12 H 2.669728 2.405840 2.924214 1.090942 1.783365 13 C 2.476418 3.409934 2.688455 2.476748 2.708413 14 H 2.701373 3.692477 2.450165 2.671935 3.023350 15 H 3.414133 4.218975 3.669242 2.706359 2.480218 16 H 2.674057 3.662320 3.031722 3.412473 3.704876 17 O 1.391379 2.092295 2.082995 3.652294 4.443777 18 H 1.950965 2.240242 2.573530 4.356369 5.217466 11 12 13 14 15 11 H 0.000000 12 H 1.790899 0.000000 13 C 2.683399 3.422532 0.000000 14 H 2.415114 3.666378 1.090448 0.000000 15 H 3.036133 3.701543 1.089377 1.788207 0.000000 16 H 3.662258 4.236748 1.087404 1.784217 1.797779 17 O 3.925456 3.953793 2.745142 3.120267 3.728164 18 H 4.623253 4.467758 3.709298 4.034439 4.684952 16 17 18 16 H 0.000000 17 O 2.354860 0.000000 18 H 3.290917 0.967654 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): 4.5627626 2.7349665 2.7271008 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 285.9077726890 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= -0.000284 0.000578 0.000973 Rot= 1.000000 -0.000128 0.000013 -0.000040 Ang= -0.02 deg. B after Tr= 0.001181 -0.002454 -0.004262 Rot= 1.000000 0.000553 -0.000058 0.000171 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393287848 A.U. after 8 cycles NFock= 8 Conv=0.56D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002685061 -0.002562778 0.003872364 2 6 -0.002510757 0.001141353 0.000202263 3 1 0.000755930 -0.000198045 0.000001827 4 1 0.000515700 -0.000611873 -0.000115333 5 1 0.000349845 -0.000181135 0.000022111 6 6 -0.001271119 -0.002531822 -0.003914542 7 1 0.000392634 -0.000353310 -0.000241765 8 1 -0.000478245 -0.000114476 -0.000492686 9 6 -0.001774713 -0.000799081 -0.000639009 10 1 0.000054516 -0.000121973 0.000126626 11 1 0.000292493 0.000173861 -0.000163451 12 1 0.000235906 -0.000104310 0.000067022 13 6 -0.000313830 0.003211411 0.000474730 14 1 0.000011123 0.000125778 0.000117590 15 1 -0.000037392 -0.000447954 -0.000128542 16 1 -0.000690807 -0.000257878 0.000310013 17 8 0.002181283 0.004470697 0.000205591 18 1 -0.000397627 -0.000838467 0.000295194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004470697 RMS 0.001385883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344130 RMS 0.000879007 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 15 20 19 22 21 23 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00032 0.00232 0.00560 0.00948 Eigenvalues --- 0.04093 0.04733 0.05106 0.05572 0.05820 Eigenvalues --- 0.05850 0.05856 0.05933 0.06018 0.06348 Eigenvalues --- 0.06520 0.11015 0.13416 0.14043 0.14618 Eigenvalues --- 0.14981 0.15458 0.15942 0.16003 0.16024 Eigenvalues --- 0.16096 0.16221 0.16531 0.17186 0.17765 Eigenvalues --- 0.27096 0.28470 0.31029 0.32877 0.33733 Eigenvalues --- 0.33954 0.34454 0.34745 0.34763 0.34813 Eigenvalues --- 0.34831 0.34880 0.34890 0.35167 0.35584 Eigenvalues --- 0.50430 0.53872 2.17268 RFO step: Lambda=-9.03743856D-05 EMin= 8.46710497D-05 Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.04122571 RMS(Int)= 0.00149449 Iteration 2 RMS(Cart)= 0.00154169 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84597 0.00089 0.00000 0.00395 0.00395 2.84993 R2 2.87129 0.00381 0.00000 -0.00052 -0.00052 2.87077 R3 2.85151 -0.00130 0.00000 0.00200 0.00200 2.85351 R4 2.87316 -0.00282 0.00000 0.00693 0.00693 2.88009 R5 2.06302 -0.00043 0.00000 0.00164 0.00164 2.06466 R6 2.05551 0.00020 0.00000 0.00052 0.00052 2.05604 R7 2.05944 -0.00001 0.00000 0.00004 0.00004 2.05948 R8 2.07150 -0.00048 0.00000 -0.00082 -0.00082 2.07068 R9 2.07428 -0.00053 0.00000 0.00011 0.00011 2.07439 R10 2.62933 -0.00289 0.00000 0.00371 0.00371 2.63304 R11 2.05928 0.00014 0.00000 0.00027 0.00027 2.05955 R12 2.05932 0.00028 0.00000 -0.00001 -0.00001 2.05931 R13 2.06158 -0.00018 0.00000 -0.00028 -0.00028 2.06131 R14 2.06065 0.00002 0.00000 0.00120 0.00120 2.06184 R15 2.05862 0.00011 0.00000 -0.00009 -0.00009 2.05854 R16 2.05489 0.00006 0.00000 -0.00031 -0.00031 2.05459 R17 1.82860 -0.00068 0.00000 0.00030 0.00030 1.82890 A1 1.91996 -0.00025 0.00000 0.00351 0.00351 1.92346 A2 1.92188 -0.00015 0.00000 0.00087 0.00088 1.92276 A3 1.91123 0.00012 0.00000 0.00340 0.00340 1.91463 A4 1.89193 0.00026 0.00000 -0.00660 -0.00661 1.88533 A5 1.90427 0.00032 0.00000 -0.00076 -0.00078 1.90349 A6 1.91438 -0.00029 0.00000 -0.00053 -0.00054 1.91384 A7 1.90282 -0.00069 0.00000 0.00281 0.00280 1.90562 A8 1.89674 -0.00071 0.00000 0.00461 0.00460 1.90134 A9 1.89892 -0.00032 0.00000 0.00263 0.00263 1.90155 A10 1.92011 0.00079 0.00000 -0.00319 -0.00320 1.91691 A11 1.91374 0.00056 0.00000 -0.00448 -0.00449 1.90925 A12 1.93109 0.00033 0.00000 -0.00215 -0.00216 1.92893 A13 1.86419 -0.00098 0.00000 -0.00004 -0.00005 1.86414 A14 1.85150 -0.00064 0.00000 0.00425 0.00424 1.85575 A15 1.85430 0.00434 0.00000 -0.00522 -0.00523 1.84908 A16 1.92049 0.00027 0.00000 0.00448 0.00448 1.92496 A17 1.98946 -0.00144 0.00000 -0.00072 -0.00072 1.98874 A18 1.97385 -0.00132 0.00000 -0.00263 -0.00263 1.97122 A19 1.89523 0.00006 0.00000 0.00117 0.00116 1.89639 A20 1.90592 -0.00015 0.00000 0.00196 0.00196 1.90788 A21 1.90281 0.00022 0.00000 -0.00485 -0.00485 1.89796 A22 1.91710 0.00005 0.00000 0.00272 0.00271 1.91981 A23 1.91518 -0.00001 0.00000 -0.00159 -0.00159 1.91358 A24 1.92721 -0.00016 0.00000 0.00057 0.00057 1.92778 A25 1.89416 -0.00015 0.00000 0.00120 0.00120 1.89537 A26 1.88614 0.00052 0.00000 -0.00321 -0.00321 1.88293 A27 1.89451 -0.00008 0.00000 -0.00229 -0.00229 1.89222 A28 1.92403 -0.00011 0.00000 0.00231 0.00231 1.92634 A29 1.92022 0.00032 0.00000 -0.00242 -0.00242 1.91780 A30 1.94355 -0.00049 0.00000 0.00425 0.00425 1.94781 A31 1.92500 0.00113 0.00000 -0.00385 -0.00385 1.92115 D1 -1.11410 0.00014 0.00000 0.09288 0.09288 -1.02122 D2 0.97877 0.00027 0.00000 0.09341 0.09341 1.07218 D3 3.08263 0.00006 0.00000 0.09511 0.09511 -3.10544 D4 0.97003 0.00021 0.00000 0.08747 0.08747 1.05750 D5 3.06290 0.00034 0.00000 0.08799 0.08799 -3.13229 D6 -1.11642 0.00012 0.00000 0.08970 0.08970 -1.02672 D7 3.07639 -0.00017 0.00000 0.08953 0.08952 -3.11727 D8 -1.11392 -0.00004 0.00000 0.09005 0.09005 -1.02387 D9 0.98994 -0.00026 0.00000 0.09176 0.09176 1.08169 D10 1.02389 0.00023 0.00000 -0.00198 -0.00198 1.02190 D11 3.07221 -0.00025 0.00000 0.00524 0.00524 3.07745 D12 -1.10594 0.00010 0.00000 0.00170 0.00169 -1.10425 D13 -1.07842 0.00041 0.00000 -0.00107 -0.00107 -1.07948 D14 0.96991 -0.00007 0.00000 0.00615 0.00616 0.97606 D15 3.07494 0.00028 0.00000 0.00261 0.00261 3.07755 D16 3.12080 0.00043 0.00000 0.00387 0.00387 3.12466 D17 -1.11406 -0.00005 0.00000 0.01109 0.01109 -1.10298 D18 0.99097 0.00029 0.00000 0.00755 0.00754 0.99851 D19 1.02317 0.00013 0.00000 0.02464 0.02463 1.04781 D20 3.11333 0.00014 0.00000 0.02976 0.02976 -3.14009 D21 -1.06284 -0.00001 0.00000 0.02869 0.02869 -1.03415 D22 3.12428 -0.00011 0.00000 0.02535 0.02535 -3.13355 D23 -1.06875 -0.00010 0.00000 0.03048 0.03048 -1.03826 D24 1.03827 -0.00025 0.00000 0.02941 0.02941 1.06767 D25 -1.08129 0.00026 0.00000 0.02020 0.02021 -1.06109 D26 1.00886 0.00027 0.00000 0.02533 0.02534 1.03420 D27 3.11588 0.00012 0.00000 0.02426 0.02426 3.14014 D28 -3.10984 0.00004 0.00000 -0.06172 -0.06172 3.11163 D29 -1.02340 0.00012 0.00000 -0.06011 -0.06011 -1.08351 D30 1.08668 -0.00021 0.00000 -0.05819 -0.05820 1.02848 D31 1.07107 0.00008 0.00000 -0.06762 -0.06762 1.00345 D32 -3.12568 0.00016 0.00000 -0.06601 -0.06601 3.09150 D33 -1.01560 -0.00017 0.00000 -0.06409 -0.06410 -1.07969 D34 -0.99892 -0.00025 0.00000 -0.05883 -0.05883 -1.05775 D35 1.08751 -0.00017 0.00000 -0.05722 -0.05722 1.03030 D36 -3.08560 -0.00050 0.00000 -0.05531 -0.05530 -3.14090 D37 2.62012 -0.00031 0.00000 -0.08931 -0.08931 2.53081 D38 0.57207 -0.00114 0.00000 -0.08546 -0.08546 0.48661 D39 -1.63898 0.00089 0.00000 -0.08879 -0.08878 -1.72776 Item Value Threshold Converged? Maximum Force 0.004344 0.000015 NO RMS Force 0.000879 0.000010 NO Maximum Displacement 0.196743 0.000060 NO RMS Displacement 0.041187 0.000040 NO Predicted change in Energy=-5.142658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.665334 -2.931896 -0.012116 2 6 0 -5.172991 -2.922161 -0.048031 3 1 0 -5.524657 -1.888261 -0.081055 4 1 0 -5.508518 -3.454682 -0.935501 5 1 0 -5.551600 -3.404553 0.852902 6 6 0 -3.106791 -2.219884 -1.232313 7 1 0 -3.504933 -1.199191 -1.213437 8 1 0 -2.016138 -2.205432 -1.108816 9 6 0 -3.169248 -2.209944 1.217853 10 1 0 -3.557623 -2.717724 2.100541 11 1 0 -2.079655 -2.223949 1.229079 12 1 0 -3.537039 -1.183302 1.193934 13 6 0 -3.160967 -4.370054 -0.000735 14 1 0 -2.069986 -4.356220 -0.005731 15 1 0 -3.529996 -4.846803 0.906552 16 1 0 -3.528504 -4.870016 -0.893509 17 8 0 -3.518839 -2.967363 -2.333628 18 1 0 -3.703898 -2.382104 -3.081882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.508116 0.000000 3 H 2.133309 1.092570 0.000000 4 H 2.126798 1.088007 1.784380 0.000000 5 H 2.128300 1.089829 1.781051 1.789624 0.000000 6 C 1.519149 2.482922 2.698415 2.716820 3.424712 7 H 2.114514 2.666311 2.415862 3.029660 3.649962 8 H 2.109585 3.406565 3.669686 3.713136 4.217312 9 C 1.510013 2.474813 2.708984 3.414453 2.689959 10 H 2.126215 2.695843 3.052309 3.683293 2.450363 11 H 2.134510 3.418660 3.700969 4.237594 3.686426 12 H 2.128050 2.691179 2.464384 3.685158 3.018065 13 C 1.524078 2.479288 3.428232 2.687505 2.715882 14 H 2.138662 3.418619 4.246322 3.674336 3.710062 15 H 2.128176 2.704609 3.702298 3.040676 2.483918 16 H 2.133514 2.685760 3.679072 2.434212 3.048024 17 O 2.326400 2.821740 3.203412 2.480133 3.804895 18 H 3.118849 3.413817 3.544574 3.002337 4.465639 6 7 8 9 10 6 C 0.000000 7 H 1.095759 0.000000 8 H 1.097718 1.799994 0.000000 9 C 2.450982 2.654331 2.596742 0.000000 10 H 3.399854 3.645705 3.597025 1.089869 0.000000 11 H 2.667110 3.007895 2.338831 1.089740 1.785398 12 H 2.673254 2.407637 2.942880 1.090796 1.782361 13 C 2.478498 3.412233 2.687762 2.480141 2.702385 14 H 2.672714 3.672119 2.417764 2.704078 3.055178 15 H 3.413876 4.219011 3.651070 2.679566 2.441178 16 H 2.704779 3.684815 3.071419 3.415099 3.687484 17 O 1.393343 2.093192 2.082982 3.648139 4.441360 18 H 1.950322 2.220350 2.602448 4.336266 5.195338 11 12 13 14 15 11 H 0.000000 12 H 1.791130 0.000000 13 C 2.699527 3.424040 0.000000 14 H 2.464027 3.695788 1.091081 0.000000 15 H 3.014445 3.674762 1.089331 1.790129 0.000000 16 H 3.688660 4.236667 1.087240 1.783091 1.800211 17 O 3.913668 3.953087 2.745543 3.073631 3.745823 18 H 4.609508 4.443824 3.706775 4.003687 4.691757 16 17 18 16 H 0.000000 17 O 2.386237 0.000000 18 H 3.318048 0.967811 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): 4.5398870 2.7367284 2.7323074 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 285.7418169629 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= 0.008205 -0.006004 0.049614 Rot= 0.999996 -0.001586 0.002371 0.000308 Ang= -0.33 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393127092 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -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 0.003997352 -0.002612825 0.005535151 2 6 -0.001991949 0.001157109 -0.000006519 3 1 0.001397986 -0.000515397 0.000352672 4 1 0.001003183 -0.000132815 -0.000164541 5 1 0.000897705 -0.000793441 0.000095007 6 6 -0.003632890 -0.004884354 -0.005849321 7 1 0.000859227 -0.000208028 -0.000297380 8 1 -0.000908038 -0.000163816 -0.000392114 9 6 -0.002983526 -0.000802410 -0.000684469 10 1 0.000306578 -0.000091505 0.000045790 11 1 0.000238642 -0.000094885 -0.000157639 12 1 0.000523975 0.000192463 0.000296424 13 6 -0.001143061 0.004881678 0.000414624 14 1 -0.000446812 0.000384675 0.000678854 15 1 -0.000306201 -0.000841236 -0.000393461 16 1 -0.000496913 -0.000398744 0.000311173 17 8 0.002973176 0.006367285 0.000051502 18 1 -0.000288435 -0.001443756 0.000164246 ------------------------------------------------------------------- Cartesian Forces: Max 0.006367285 RMS 0.002048031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006607572 RMS 0.001284718 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 15 20 19 22 21 24 23 DE= 1.61D-04 DEPred=-5.14D-05 R=-3.13D+00 Trust test=-3.13D+00 RLast= 3.72D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 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 -0.82233. Iteration 1 RMS(Cart)= 0.03385363 RMS(Int)= 0.00100595 Iteration 2 RMS(Cart)= 0.00104052 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84993 -0.00131 -0.00325 0.00000 -0.00325 2.84668 R2 2.87077 0.00456 0.00043 0.00000 0.00043 2.87120 R3 2.85351 -0.00142 -0.00164 0.00000 -0.00164 2.85187 R4 2.88009 -0.00458 -0.00570 0.00000 -0.00570 2.87439 R5 2.06466 -0.00095 -0.00135 0.00000 -0.00135 2.06331 R6 2.05604 -0.00011 -0.00043 0.00000 -0.00043 2.05560 R7 2.05948 0.00012 -0.00003 0.00000 -0.00003 2.05945 R8 2.07068 -0.00051 0.00067 0.00000 0.00067 2.07136 R9 2.07439 -0.00095 -0.00009 0.00000 -0.00009 2.07430 R10 2.63304 -0.00361 -0.00305 0.00000 -0.00305 2.62999 R11 2.05955 -0.00003 -0.00022 0.00000 -0.00022 2.05933 R12 2.05931 0.00024 0.00001 0.00000 0.00001 2.05932 R13 2.06131 0.00000 0.00023 0.00000 0.00023 2.06153 R14 2.06184 -0.00044 -0.00098 0.00000 -0.00098 2.06086 R15 2.05854 0.00014 0.00007 0.00000 0.00007 2.05861 R16 2.05459 0.00010 0.00025 0.00000 0.00025 2.05484 R17 1.82890 -0.00094 -0.00024 0.00000 -0.00024 1.82865 A1 1.92346 -0.00049 -0.00288 0.00000 -0.00288 1.92058 A2 1.92276 -0.00030 -0.00072 0.00000 -0.00072 1.92204 A3 1.91463 0.00001 -0.00280 0.00000 -0.00280 1.91183 A4 1.88533 0.00089 0.00543 0.00000 0.00543 1.89076 A5 1.90349 0.00027 0.00064 0.00000 0.00064 1.90414 A6 1.91384 -0.00036 0.00045 0.00000 0.00045 1.91429 A7 1.90562 -0.00121 -0.00230 0.00000 -0.00230 1.90331 A8 1.90134 -0.00108 -0.00379 0.00000 -0.00378 1.89756 A9 1.90155 -0.00104 -0.00216 0.00000 -0.00216 1.89939 A10 1.91691 0.00121 0.00263 0.00000 0.00263 1.91954 A11 1.90925 0.00121 0.00369 0.00000 0.00369 1.91294 A12 1.92893 0.00085 0.00177 0.00000 0.00177 1.93070 A13 1.86414 -0.00112 0.00004 0.00000 0.00004 1.86418 A14 1.85575 -0.00156 -0.00349 0.00000 -0.00349 1.85226 A15 1.84908 0.00661 0.00430 0.00000 0.00430 1.85338 A16 1.92496 0.00031 -0.00368 0.00000 -0.00368 1.92128 A17 1.98874 -0.00198 0.00060 0.00000 0.00060 1.98933 A18 1.97122 -0.00192 0.00216 0.00000 0.00216 1.97338 A19 1.89639 0.00013 -0.00096 0.00000 -0.00095 1.89544 A20 1.90788 -0.00054 -0.00161 0.00000 -0.00161 1.90627 A21 1.89796 0.00089 0.00399 0.00000 0.00399 1.90195 A22 1.91981 -0.00004 -0.00223 0.00000 -0.00223 1.91758 A23 1.91358 -0.00015 0.00131 0.00000 0.00131 1.91490 A24 1.92778 -0.00028 -0.00047 0.00000 -0.00047 1.92731 A25 1.89537 -0.00063 -0.00099 0.00000 -0.00099 1.89438 A26 1.88293 0.00092 0.00264 0.00000 0.00264 1.88557 A27 1.89222 0.00023 0.00188 0.00000 0.00188 1.89410 A28 1.92634 -0.00015 -0.00190 0.00000 -0.00190 1.92444 A29 1.91780 0.00048 0.00199 0.00000 0.00199 1.91979 A30 1.94781 -0.00083 -0.00350 0.00000 -0.00350 1.94431 A31 1.92115 0.00205 0.00317 0.00000 0.00317 1.92432 D1 -1.02122 -0.00039 -0.07638 0.00000 -0.07638 -1.09760 D2 1.07218 -0.00029 -0.07681 0.00000 -0.07681 0.99537 D3 -3.10544 -0.00053 -0.07822 0.00000 -0.07822 3.09953 D4 1.05750 0.00021 -0.07193 0.00000 -0.07193 0.98557 D5 -3.13229 0.00032 -0.07236 0.00000 -0.07236 3.07854 D6 -1.02672 0.00008 -0.07376 0.00000 -0.07376 -1.10048 D7 -3.11727 -0.00042 -0.07362 0.00000 -0.07362 3.09230 D8 -1.02387 -0.00031 -0.07405 0.00000 -0.07405 -1.09792 D9 1.08169 -0.00055 -0.07545 0.00000 -0.07545 1.00624 D10 1.02190 0.00070 0.00163 0.00000 0.00163 1.02353 D11 3.07745 -0.00026 -0.00431 0.00000 -0.00431 3.07314 D12 -1.10425 0.00008 -0.00139 0.00000 -0.00139 -1.10564 D13 -1.07948 0.00080 0.00088 0.00000 0.00088 -1.07861 D14 0.97606 -0.00016 -0.00506 0.00000 -0.00506 0.97100 D15 3.07755 0.00018 -0.00214 0.00000 -0.00214 3.07540 D16 3.12466 0.00057 -0.00318 0.00000 -0.00318 3.12148 D17 -1.10298 -0.00039 -0.00912 0.00000 -0.00912 -1.11209 D18 0.99851 -0.00005 -0.00620 0.00000 -0.00620 0.99231 D19 1.04781 0.00016 -0.02026 0.00000 -0.02026 1.02755 D20 -3.14009 -0.00012 -0.02448 0.00000 -0.02448 3.11862 D21 -1.03415 -0.00025 -0.02359 0.00000 -0.02359 -1.05774 D22 -3.13355 -0.00006 -0.02085 0.00000 -0.02085 3.12879 D23 -1.03826 -0.00035 -0.02507 0.00000 -0.02507 -1.06333 D24 1.06767 -0.00047 -0.02418 0.00000 -0.02418 1.04349 D25 -1.06109 0.00058 -0.01662 0.00000 -0.01662 -1.07770 D26 1.03420 0.00029 -0.02084 0.00000 -0.02084 1.01336 D27 3.14014 0.00017 -0.01995 0.00000 -0.01995 3.12019 D28 3.11163 0.00032 0.05076 0.00000 0.05076 -3.12080 D29 -1.08351 0.00031 0.04943 0.00000 0.04943 -1.03408 D30 1.02848 -0.00002 0.04786 0.00000 0.04786 1.07634 D31 1.00345 0.00076 0.05561 0.00000 0.05561 1.05906 D32 3.09150 0.00075 0.05428 0.00000 0.05428 -3.13740 D33 -1.07969 0.00041 0.05271 0.00000 0.05271 -1.02699 D34 -1.05775 -0.00027 0.04838 0.00000 0.04838 -1.00938 D35 1.03030 -0.00028 0.04705 0.00000 0.04705 1.07735 D36 -3.14090 -0.00061 0.04548 0.00000 0.04548 -3.09542 D37 2.53081 0.00010 0.07344 0.00000 0.07344 2.60426 D38 0.48661 -0.00171 0.07028 0.00000 0.07028 0.55688 D39 -1.72776 0.00125 0.07301 0.00000 0.07301 -1.65475 Item Value Threshold Converged? Maximum Force 0.006608 0.000015 NO RMS Force 0.001285 0.000010 NO Maximum Displacement 0.161804 0.000060 NO RMS Displacement 0.033868 0.000040 NO Predicted change in Energy=-6.036844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.666193 -2.929263 -0.010523 2 6 0 -5.172357 -2.923326 -0.036243 3 1 0 -5.525447 -1.890944 0.004568 4 1 0 -5.507689 -3.394730 -0.957435 5 1 0 -5.541075 -3.470429 0.831177 6 6 0 -3.121634 -2.223833 -1.241100 7 1 0 -3.522250 -1.203679 -1.224959 8 1 0 -2.030618 -2.202223 -1.122355 9 6 0 -3.164916 -2.202988 1.213717 10 1 0 -3.563740 -2.697722 2.099005 11 1 0 -2.075802 -2.236341 1.229806 12 1 0 -3.513757 -1.169871 1.180895 13 6 0 -3.163273 -4.364706 0.003657 14 1 0 -2.073547 -4.349958 0.043688 15 1 0 -3.566718 -4.854700 0.889016 16 1 0 -3.495258 -4.856093 -0.907775 17 8 0 -3.536205 -2.977068 -2.335484 18 1 0 -3.666239 -2.405664 -3.105547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.506396 0.000000 3 H 2.129591 1.091856 0.000000 4 H 2.122359 1.087779 1.785255 0.000000 5 H 2.125206 1.089813 1.782778 1.790525 0.000000 6 C 1.519374 2.479201 2.727787 2.672962 3.420823 7 H 2.114998 2.663285 2.448851 2.968879 3.666266 8 H 2.107098 3.401493 3.685198 3.679578 4.212831 9 C 1.509144 2.472066 2.670491 3.409213 2.720088 10 H 2.124668 2.682878 2.980915 3.688711 2.472715 11 H 2.132581 3.415185 3.677032 4.231281 3.700000 12 H 2.130299 2.703143 2.439383 3.673992 3.086242 13 C 1.521061 2.472972 3.420434 2.713086 2.671791 14 H 2.134909 3.412374 4.238384 3.702437 3.662986 15 H 2.127527 2.676638 3.660972 3.050944 2.411978 16 H 2.132359 2.703298 3.707579 2.487554 3.021487 17 O 2.329082 2.822479 3.257697 2.441353 3.780297 18 H 3.139002 3.457888 3.659837 2.997261 4.488489 6 7 8 9 10 6 C 0.000000 7 H 1.096115 0.000000 8 H 1.097672 1.797939 0.000000 9 C 2.455287 2.659596 2.596895 0.000000 10 H 3.402401 3.644534 3.601825 1.089752 0.000000 11 H 2.683151 3.030591 2.352842 1.089743 1.783911 12 H 2.670329 2.406107 2.927527 1.090916 1.783187 13 C 2.476790 3.410345 2.688334 2.477352 2.707341 14 H 2.696215 3.688805 2.444231 2.677599 3.029008 15 H 3.414228 4.219102 3.666176 2.701565 2.473183 16 H 2.679458 3.666260 3.038789 3.413037 3.701889 17 O 1.391728 2.092455 2.082993 3.651558 4.443364 18 H 1.950851 2.236540 2.578700 4.352981 5.213748 11 12 13 14 15 11 H 0.000000 12 H 1.790940 0.000000 13 C 2.686256 3.422821 0.000000 14 H 2.423687 3.671567 1.090560 0.000000 15 H 3.032288 3.696750 1.089369 1.788548 0.000000 16 H 3.667044 4.236876 1.087374 1.784017 1.798212 17 O 3.923359 3.953654 2.745213 3.112018 3.731465 18 H 4.620979 4.463633 3.709173 4.029222 4.686600 16 17 18 16 H 0.000000 17 O 2.360247 0.000000 18 H 3.296064 0.967682 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): 4.5586959 2.7352600 2.7280008 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 285.8773466595 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.001489 -0.001100 0.008782 Rot= 1.000000 -0.000278 0.000421 0.000056 Ang= -0.06 deg. B after Tr= -0.006910 0.004768 -0.040804 Rot= 0.999997 0.001307 -0.001949 -0.000252 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393295878 A.U. after 8 cycles NFock= 8 Conv=0.80D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002905182 -0.002569248 0.004160960 2 6 -0.002400925 0.001132038 0.000172760 3 1 0.000875689 -0.000254786 0.000060036 4 1 0.000612322 -0.000522686 -0.000124102 5 1 0.000455364 -0.000295370 0.000033980 6 6 -0.001696965 -0.002954535 -0.004252076 7 1 0.000475529 -0.000327690 -0.000253895 8 1 -0.000551724 -0.000122080 -0.000468443 9 6 -0.001992004 -0.000800254 -0.000650701 10 1 0.000099787 -0.000117178 0.000112114 11 1 0.000282661 0.000124339 -0.000163502 12 1 0.000288499 -0.000053085 0.000108443 13 6 -0.000475128 0.003520388 0.000464589 14 1 -0.000072952 0.000175624 0.000216506 15 1 -0.000089243 -0.000514023 -0.000174038 16 1 -0.000658856 -0.000279750 0.000308173 17 8 0.002329404 0.004804631 0.000172984 18 1 -0.000386640 -0.000946336 0.000276210 ------------------------------------------------------------------- Cartesian Forces: Max 0.004804631 RMS 0.001494610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004734744 RMS 0.000941556 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 15 20 19 22 21 24 23 25 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.00221 0.00345 0.00380 0.00780 Eigenvalues --- 0.04243 0.04852 0.05167 0.05575 0.05820 Eigenvalues --- 0.05845 0.05857 0.05936 0.06033 0.06447 Eigenvalues --- 0.06496 0.11039 0.13466 0.13895 0.14633 Eigenvalues --- 0.14817 0.15459 0.15998 0.16020 0.16072 Eigenvalues --- 0.16093 0.16218 0.16606 0.17061 0.17535 Eigenvalues --- 0.27425 0.28356 0.31197 0.32410 0.33751 Eigenvalues --- 0.33968 0.34439 0.34738 0.34765 0.34816 Eigenvalues --- 0.34832 0.34860 0.34894 0.35172 0.35576 Eigenvalues --- 0.48751 0.53846 1.29933 RFO step: Lambda=-2.81796561D-04 EMin= 1.52808250D-04 Quartic linear search produced a step of 0.00140. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.04180759 RMS(Int)= 0.00467253 Iteration 2 RMS(Cart)= 0.00423923 RMS(Int)= 0.00006178 Iteration 3 RMS(Cart)= 0.00005616 RMS(Int)= 0.00000780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84668 0.00046 0.00000 0.00196 0.00196 2.84864 R2 2.87120 0.00394 0.00000 0.00860 0.00860 2.87980 R3 2.85187 -0.00133 0.00000 -0.00393 -0.00393 2.84794 R4 2.87439 -0.00316 0.00000 -0.00638 -0.00638 2.86801 R5 2.06331 -0.00052 0.00000 -0.00102 -0.00102 2.06229 R6 2.05560 0.00014 0.00000 -0.00031 -0.00030 2.05530 R7 2.05945 0.00002 0.00000 -0.00008 -0.00008 2.05937 R8 2.07136 -0.00048 0.00000 -0.00163 -0.00163 2.06973 R9 2.07430 -0.00060 0.00000 -0.00098 -0.00098 2.07332 R10 2.62999 -0.00302 0.00000 -0.00571 -0.00571 2.62428 R11 2.05933 0.00011 0.00000 -0.00001 -0.00001 2.05933 R12 2.05932 0.00028 0.00000 0.00009 0.00009 2.05940 R13 2.06153 -0.00015 0.00000 0.00031 0.00031 2.06184 R14 2.06086 -0.00006 0.00000 -0.00015 -0.00014 2.06072 R15 2.05861 0.00012 0.00000 0.00067 0.00067 2.05928 R16 2.05484 0.00007 0.00000 0.00037 0.00037 2.05521 R17 1.82865 -0.00073 0.00000 -0.00129 -0.00129 1.82736 A1 1.92058 -0.00029 0.00000 0.00149 0.00148 1.92206 A2 1.92204 -0.00017 0.00000 0.00106 0.00105 1.92309 A3 1.91183 0.00009 0.00000 -0.00214 -0.00214 1.90970 A4 1.89076 0.00037 0.00000 0.00357 0.00356 1.89432 A5 1.90414 0.00031 0.00000 -0.00301 -0.00301 1.90113 A6 1.91429 -0.00030 0.00000 -0.00095 -0.00095 1.91334 A7 1.90331 -0.00079 0.00000 -0.00158 -0.00158 1.90173 A8 1.89756 -0.00079 0.00000 -0.00287 -0.00287 1.89469 A9 1.89939 -0.00046 0.00000 -0.00077 -0.00077 1.89862 A10 1.91954 0.00087 0.00000 0.00355 0.00355 1.92309 A11 1.91294 0.00069 0.00000 0.00219 0.00219 1.91513 A12 1.93070 0.00043 0.00000 -0.00064 -0.00064 1.93006 A13 1.86418 -0.00100 0.00000 0.00138 0.00136 1.86554 A14 1.85226 -0.00080 0.00000 -0.00060 -0.00057 1.85169 A15 1.85338 0.00473 0.00000 0.01066 0.01065 1.86402 A16 1.92128 0.00027 0.00000 -0.00063 -0.00064 1.92064 A17 1.98933 -0.00153 0.00000 0.00016 0.00011 1.98944 A18 1.97338 -0.00142 0.00000 -0.00984 -0.00984 1.96354 A19 1.89544 0.00007 0.00000 0.00057 0.00057 1.89600 A20 1.90627 -0.00022 0.00000 -0.00073 -0.00073 1.90554 A21 1.90195 0.00034 0.00000 0.00014 0.00014 1.90208 A22 1.91758 0.00003 0.00000 -0.00059 -0.00059 1.91699 A23 1.91490 -0.00004 0.00000 0.00085 0.00085 1.91574 A24 1.92731 -0.00018 0.00000 -0.00022 -0.00022 1.92710 A25 1.89438 -0.00024 0.00000 -0.00149 -0.00149 1.89288 A26 1.88557 0.00058 0.00000 0.00056 0.00056 1.88613 A27 1.89410 -0.00003 0.00000 -0.00390 -0.00390 1.89021 A28 1.92444 -0.00011 0.00000 0.00136 0.00136 1.92579 A29 1.91979 0.00036 0.00000 0.00328 0.00327 1.92307 A30 1.94431 -0.00055 0.00000 0.00000 -0.00001 1.94430 A31 1.92432 0.00129 0.00000 0.00361 0.00361 1.92793 D1 -1.09760 0.00005 0.00002 0.01329 0.01331 -1.08429 D2 0.99537 0.00017 0.00002 0.01496 0.01498 1.01034 D3 3.09953 -0.00005 0.00002 0.01202 0.01204 3.11157 D4 0.98557 0.00021 0.00002 0.01928 0.01930 1.00487 D5 3.07854 0.00033 0.00002 0.02095 0.02097 3.09951 D6 -1.10048 0.00011 0.00002 0.01801 0.01803 -1.08245 D7 3.09230 -0.00021 0.00002 0.01741 0.01743 3.10973 D8 -1.09792 -0.00009 0.00002 0.01908 0.01910 -1.07882 D9 1.00624 -0.00031 0.00002 0.01614 0.01616 1.02241 D10 1.02353 0.00032 0.00000 -0.00710 -0.00709 1.01644 D11 3.07314 -0.00024 0.00000 -0.00746 -0.00746 3.06569 D12 -1.10564 0.00010 0.00000 -0.01375 -0.01375 -1.11940 D13 -1.07861 0.00048 0.00000 -0.01149 -0.01148 -1.09009 D14 0.97100 -0.00009 0.00000 -0.01184 -0.01184 0.95916 D15 3.07540 0.00026 0.00000 -0.01813 -0.01814 3.05726 D16 3.12148 0.00045 0.00000 -0.01070 -0.01069 3.11080 D17 -1.11209 -0.00012 0.00000 -0.01105 -0.01105 -1.12314 D18 0.99231 0.00023 0.00000 -0.01734 -0.01735 0.97496 D19 1.02755 0.00013 0.00001 -0.08226 -0.08225 0.94530 D20 3.11862 0.00009 0.00001 -0.08307 -0.08306 3.03556 D21 -1.05774 -0.00006 0.00001 -0.08369 -0.08369 -1.14143 D22 3.12879 -0.00010 0.00001 -0.07760 -0.07759 3.05120 D23 -1.06333 -0.00015 0.00001 -0.07841 -0.07840 -1.14173 D24 1.04349 -0.00029 0.00001 -0.07904 -0.07903 0.96446 D25 -1.07770 0.00032 0.00001 -0.07967 -0.07966 -1.15737 D26 1.01336 0.00028 0.00001 -0.08048 -0.08048 0.93289 D27 3.12019 0.00013 0.00001 -0.08111 -0.08110 3.03909 D28 -3.12080 0.00009 -0.00002 -0.01064 -0.01065 -3.13145 D29 -1.03408 0.00016 -0.00001 -0.00954 -0.00955 -1.04363 D30 1.07634 -0.00018 -0.00001 -0.01147 -0.01149 1.06485 D31 1.05906 0.00020 -0.00002 -0.00930 -0.00932 1.04974 D32 -3.13740 0.00027 -0.00002 -0.00820 -0.00822 3.13757 D33 -1.02699 -0.00007 -0.00002 -0.01014 -0.01015 -1.03714 D34 -1.00938 -0.00025 -0.00001 -0.01128 -0.01129 -1.02067 D35 1.07735 -0.00019 -0.00001 -0.01018 -0.01019 1.06715 D36 -3.09542 -0.00052 -0.00001 -0.01212 -0.01213 -3.10755 D37 2.60426 -0.00024 -0.00002 -0.21121 -0.21121 2.39304 D38 0.55688 -0.00124 -0.00002 -0.21992 -0.21994 0.33695 D39 -1.65475 0.00095 -0.00002 -0.21060 -0.21065 -1.86540 Item Value Threshold Converged? Maximum Force 0.004735 0.000015 NO RMS Force 0.000942 0.000010 NO Maximum Displacement 0.243578 0.000060 NO RMS Displacement 0.043148 0.000040 NO Predicted change in Energy=-1.669986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.659767 -2.928555 -0.011162 2 6 0 -5.166808 -2.929212 -0.045591 3 1 0 -5.522500 -1.897769 -0.021563 4 1 0 -5.491900 -3.417050 -0.961692 5 1 0 -5.537490 -3.466598 0.827002 6 6 0 -3.107454 -2.220267 -1.242266 7 1 0 -3.516675 -1.204359 -1.235218 8 1 0 -2.018581 -2.187984 -1.111672 9 6 0 -3.168004 -2.207432 1.217413 10 1 0 -3.635292 -2.655005 2.094266 11 1 0 -2.084979 -2.309420 1.282948 12 1 0 -3.447608 -1.155140 1.147007 13 6 0 -3.154744 -4.359693 0.001394 14 1 0 -2.064996 -4.340895 0.036766 15 1 0 -3.554080 -4.851229 0.888196 16 1 0 -3.492237 -4.848935 -0.909402 17 8 0 -3.488467 -2.974736 -2.344135 18 1 0 -3.795135 -2.399260 -3.058184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507434 0.000000 3 H 2.128944 1.091315 0.000000 4 H 2.121048 1.087618 1.786895 0.000000 5 H 2.125523 1.089773 1.783679 1.789960 0.000000 6 C 1.523923 2.485070 2.725173 2.682647 3.426409 7 H 2.119349 2.667071 2.444813 2.978646 3.667992 8 H 2.110227 3.405477 3.681034 3.687417 4.216162 9 C 1.507065 2.472116 2.678545 3.407663 2.711527 10 H 2.123265 2.645697 2.934569 3.656034 2.425489 11 H 2.130260 3.412745 3.699697 4.227572 3.669711 12 H 2.128702 2.743223 2.494441 3.707018 3.132546 13 C 1.517683 2.469188 3.415827 2.697854 2.675206 14 H 2.130797 3.408940 4.233982 3.687016 3.667026 15 H 2.125250 2.677125 3.664051 3.038767 2.419682 16 H 2.126678 2.689925 3.690475 2.460017 3.018114 17 O 2.339709 2.846437 3.269784 2.473971 3.807431 18 H 3.095613 3.352320 3.529355 2.882739 4.389724 6 7 8 9 10 6 C 0.000000 7 H 1.095253 0.000000 8 H 1.097151 1.796404 0.000000 9 C 2.460457 2.672662 2.597342 0.000000 10 H 3.405885 3.633718 3.620759 1.089748 0.000000 11 H 2.725823 3.100335 2.398616 1.089789 1.783574 12 H 2.637959 2.383734 2.865400 1.091079 1.783850 13 C 2.475091 3.408275 2.691858 2.472065 2.741715 14 H 2.686951 3.682821 2.440510 2.676232 3.088909 15 H 3.414719 4.220183 3.667438 2.692044 2.506910 16 H 2.677453 3.659192 3.048481 3.406759 3.722340 17 O 1.388708 2.089193 2.073284 3.657331 4.452324 18 H 1.950000 2.197392 2.643802 4.325600 5.161268 11 12 13 14 15 11 H 0.000000 12 H 1.790978 0.000000 13 C 2.643936 3.415752 0.000000 14 H 2.383329 3.645996 1.090484 0.000000 15 H 2.962242 3.706669 1.089722 1.789622 0.000000 16 H 3.638119 4.227876 1.087570 1.786157 1.798663 17 O 3.945650 3.937089 2.744264 3.092144 3.738114 18 H 4.666705 4.399118 3.689772 4.042529 4.652330 16 17 18 16 H 0.000000 17 O 2.360317 0.000000 18 H 3.272601 0.966997 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): 4.5646199 2.7285014 2.7240242 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 285.8572851314 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= 0.006174 0.008580 0.047059 Rot= 0.999994 -0.000470 0.003339 -0.000645 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393457130 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001615904 -0.002315626 0.004496426 2 6 -0.000626666 0.001328104 -0.000142775 3 1 0.000411982 0.000026877 0.000236109 4 1 0.000229122 -0.000398478 -0.000312706 5 1 0.000262373 -0.000311548 -0.000123968 6 6 -0.001588089 -0.002539609 -0.004255495 7 1 0.000484986 -0.000288323 0.000131279 8 1 -0.000703316 -0.000457563 -0.000121183 9 6 -0.001547348 -0.000037439 -0.000474078 10 1 0.000339734 -0.000140049 0.000217820 11 1 0.000261817 0.000593215 -0.000260414 12 1 0.000026103 -0.000081825 0.000497064 13 6 -0.000797543 0.002711778 0.000439975 14 1 -0.000071443 -0.000314328 0.000093833 15 1 0.000114855 -0.000582813 -0.000307235 16 1 -0.000148827 -0.000708197 0.000482303 17 8 0.002128747 0.004477363 -0.000678982 18 1 -0.000392393 -0.000961539 0.000082028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004496426 RMS 0.001349826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005679172 RMS 0.000934746 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 20 22 21 24 23 25 26 DE= -1.61D-04 DEPred=-1.67D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 8.4090D-02 1.3462D+00 Trust test= 9.66D-01 RLast= 4.49D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00018 0.00222 0.00331 0.00510 0.00878 Eigenvalues --- 0.04381 0.04863 0.05168 0.05583 0.05829 Eigenvalues --- 0.05857 0.05877 0.05948 0.06035 0.06396 Eigenvalues --- 0.06481 0.11229 0.13507 0.13736 0.14605 Eigenvalues --- 0.14673 0.15463 0.16006 0.16017 0.16065 Eigenvalues --- 0.16081 0.16228 0.16716 0.16964 0.18305 Eigenvalues --- 0.28126 0.29214 0.30947 0.32686 0.33757 Eigenvalues --- 0.33967 0.34463 0.34759 0.34773 0.34817 Eigenvalues --- 0.34834 0.34868 0.34902 0.35184 0.35618 Eigenvalues --- 0.47156 0.53887 0.94314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-8.69440795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44690 -0.44690 Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.04253336 RMS(Int)= 0.04074993 Iteration 2 RMS(Cart)= 0.03328646 RMS(Int)= 0.00476178 Iteration 3 RMS(Cart)= 0.00438542 RMS(Int)= 0.00007117 Iteration 4 RMS(Cart)= 0.00005973 RMS(Int)= 0.00002597 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84864 -0.00027 0.00068 -0.00656 -0.00588 2.84276 R2 2.87980 0.00399 0.00298 0.00699 0.00997 2.88977 R3 2.84794 -0.00016 -0.00136 0.00234 0.00098 2.84892 R4 2.86801 -0.00134 -0.00221 0.00604 0.00383 2.87184 R5 2.06229 -0.00010 -0.00035 0.00121 0.00086 2.06314 R6 2.05530 0.00037 -0.00011 0.00056 0.00046 2.05576 R7 2.05937 -0.00003 -0.00003 -0.00007 -0.00010 2.05927 R8 2.06973 -0.00045 -0.00056 -0.00229 -0.00285 2.06688 R9 2.07332 -0.00073 -0.00034 -0.00183 -0.00217 2.07115 R10 2.62428 -0.00191 -0.00198 0.00029 -0.00169 2.62259 R11 2.05933 0.00009 0.00000 -0.00018 -0.00018 2.05914 R12 2.05940 0.00019 0.00003 -0.00070 -0.00067 2.05873 R13 2.06184 -0.00012 0.00011 0.00069 0.00079 2.06263 R14 2.06072 -0.00007 -0.00005 -0.00021 -0.00026 2.06045 R15 2.05928 -0.00003 0.00023 -0.00015 0.00008 2.05936 R16 2.05521 -0.00004 0.00013 -0.00024 -0.00011 2.05510 R17 1.82736 -0.00051 -0.00045 -0.00069 -0.00114 1.82622 A1 1.92206 -0.00046 0.00051 -0.00057 -0.00007 1.92199 A2 1.92309 -0.00009 0.00036 0.00374 0.00410 1.92719 A3 1.90970 0.00011 -0.00074 -0.00049 -0.00124 1.90845 A4 1.89432 0.00012 0.00123 -0.00120 0.00004 1.89436 A5 1.90113 0.00047 -0.00104 -0.00422 -0.00526 1.89587 A6 1.91334 -0.00014 -0.00033 0.00266 0.00233 1.91567 A7 1.90173 -0.00041 -0.00055 0.00318 0.00263 1.90437 A8 1.89469 -0.00040 -0.00099 0.00146 0.00046 1.89515 A9 1.89862 -0.00028 -0.00027 0.00369 0.00342 1.90204 A10 1.92309 0.00051 0.00123 -0.00102 0.00021 1.92330 A11 1.91513 0.00037 0.00076 -0.00320 -0.00244 1.91269 A12 1.93006 0.00017 -0.00022 -0.00389 -0.00411 1.92595 A13 1.86554 -0.00152 0.00047 0.00041 0.00078 1.86632 A14 1.85169 -0.00146 -0.00020 -0.00672 -0.00684 1.84485 A15 1.86402 0.00568 0.00369 0.01502 0.01867 1.88269 A16 1.92064 0.00052 -0.00022 0.00243 0.00220 1.92284 A17 1.98944 -0.00154 0.00004 0.00387 0.00377 1.99322 A18 1.96354 -0.00152 -0.00341 -0.01457 -0.01793 1.94561 A19 1.89600 0.00025 0.00020 0.00143 0.00162 1.89763 A20 1.90554 -0.00003 -0.00025 0.00098 0.00072 1.90626 A21 1.90208 0.00056 0.00005 -0.00024 -0.00019 1.90190 A22 1.91699 -0.00007 -0.00021 -0.00009 -0.00030 1.91669 A23 1.91574 -0.00029 0.00029 -0.00210 -0.00181 1.91394 A24 1.92710 -0.00040 -0.00007 0.00006 -0.00001 1.92709 A25 1.89288 0.00028 -0.00052 -0.00028 -0.00080 1.89208 A26 1.88613 0.00065 0.00019 -0.00099 -0.00080 1.88533 A27 1.89021 0.00079 -0.00135 0.00100 -0.00035 1.88986 A28 1.92579 -0.00044 0.00047 -0.00039 0.00008 1.92588 A29 1.92307 -0.00032 0.00113 -0.00296 -0.00183 1.92124 A30 1.94430 -0.00089 0.00000 0.00359 0.00359 1.94789 A31 1.92793 0.00145 0.00125 0.00210 0.00335 1.93128 D1 -1.08429 0.00008 0.00461 -0.00519 -0.00058 -1.08487 D2 1.01034 0.00023 0.00518 -0.00369 0.00149 1.01184 D3 3.11157 0.00003 0.00417 -0.00536 -0.00119 3.11038 D4 1.00487 -0.00012 0.00668 -0.00466 0.00202 1.00690 D5 3.09951 0.00002 0.00726 -0.00317 0.00410 3.10360 D6 -1.08245 -0.00018 0.00624 -0.00483 0.00141 -1.08104 D7 3.10973 -0.00028 0.00603 0.00066 0.00670 3.11643 D8 -1.07882 -0.00014 0.00661 0.00216 0.00877 -1.07005 D9 1.02241 -0.00033 0.00560 0.00049 0.00608 1.02849 D10 1.01644 0.00047 -0.00246 -0.02046 -0.02289 0.99355 D11 3.06569 -0.00038 -0.00258 -0.02077 -0.02335 3.04234 D12 -1.11940 0.00000 -0.00476 -0.03353 -0.03833 -1.15773 D13 -1.09009 0.00079 -0.00397 -0.02396 -0.02791 -1.11800 D14 0.95916 -0.00006 -0.00410 -0.02427 -0.02836 0.93079 D15 3.05726 0.00032 -0.00628 -0.03703 -0.04335 3.01391 D16 3.11080 0.00062 -0.00370 -0.02404 -0.02771 3.08309 D17 -1.12314 -0.00023 -0.00382 -0.02434 -0.02816 -1.15130 D18 0.97496 0.00015 -0.00600 -0.03710 -0.04315 0.93182 D19 0.94530 0.00048 -0.02847 -0.06142 -0.08989 0.85541 D20 3.03556 0.00052 -0.02875 -0.06011 -0.08886 2.94669 D21 -1.14143 0.00035 -0.02897 -0.05959 -0.08855 -1.22998 D22 3.05120 -0.00007 -0.02686 -0.06059 -0.08745 2.96374 D23 -1.14173 -0.00002 -0.02714 -0.05928 -0.08642 -1.22816 D24 0.96446 -0.00019 -0.02736 -0.05876 -0.08611 0.87835 D25 -1.15737 0.00049 -0.02758 -0.06486 -0.09245 -1.24981 D26 0.93289 0.00053 -0.02786 -0.06355 -0.09142 0.84147 D27 3.03909 0.00036 -0.02807 -0.06303 -0.09111 2.94798 D28 -3.13145 0.00000 -0.00369 -0.01760 -0.02128 3.13045 D29 -1.04363 0.00001 -0.00331 -0.01879 -0.02209 -1.06572 D30 1.06485 -0.00023 -0.00398 -0.01447 -0.01844 1.04640 D31 1.04974 0.00021 -0.00322 -0.01403 -0.01726 1.03248 D32 3.13757 0.00021 -0.00284 -0.01522 -0.01807 3.11950 D33 -1.03714 -0.00002 -0.00351 -0.01090 -0.01442 -1.05156 D34 -1.02067 -0.00013 -0.00391 -0.01164 -0.01555 -1.03622 D35 1.06715 -0.00013 -0.00353 -0.01282 -0.01635 1.05080 D36 -3.10755 -0.00036 -0.00420 -0.00851 -0.01271 -3.12026 D37 2.39304 -0.00022 -0.07312 -0.33543 -0.40845 1.98459 D38 0.33695 -0.00121 -0.07614 -0.34811 -0.42427 -0.08733 D39 -1.86540 0.00066 -0.07292 -0.34225 -0.41524 -2.28064 Item Value Threshold Converged? Maximum Force 0.005679 0.000015 NO RMS Force 0.000935 0.000010 NO Maximum Displacement 0.409045 0.000060 NO RMS Displacement 0.069273 0.000040 NO Predicted change in Energy=-1.395158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.651421 -2.922485 -0.014574 2 6 0 -5.154798 -2.925233 -0.067878 3 1 0 -5.515260 -1.894992 -0.042821 4 1 0 -5.468141 -3.410456 -0.989732 5 1 0 -5.539038 -3.467840 0.795504 6 6 0 -3.082898 -2.204848 -1.239410 7 1 0 -3.511322 -1.198528 -1.246362 8 1 0 -2.000193 -2.153533 -1.077113 9 6 0 -3.170324 -2.210658 1.224238 10 1 0 -3.712745 -2.601005 2.084906 11 1 0 -2.102789 -2.388929 1.348552 12 1 0 -3.368215 -1.142411 1.119080 13 6 0 -3.145090 -4.355367 -0.013119 14 1 0 -2.055270 -4.335416 0.014190 15 1 0 -3.537330 -4.850646 0.874820 16 1 0 -3.486919 -4.838882 -0.925284 17 8 0 -3.393372 -2.963154 -2.359504 18 1 0 -4.011593 -2.489154 -2.931385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504324 0.000000 3 H 2.128483 1.091768 0.000000 4 H 2.118849 1.087860 1.787594 0.000000 5 H 2.125262 1.089721 1.782472 1.787565 0.000000 6 C 1.529198 2.486807 2.728411 2.684253 3.430547 7 H 2.123431 2.659200 2.439127 2.964392 3.664782 8 H 2.108751 3.400825 3.673187 3.689736 4.213968 9 C 1.507583 2.473524 2.683991 3.408979 2.715719 10 H 2.124836 2.611345 2.876585 3.631808 2.397772 11 H 2.130975 3.407148 3.718179 4.223350 3.643861 12 H 2.129328 2.789122 2.554642 3.741765 3.197623 13 C 1.519712 2.467227 3.416436 2.691319 2.678164 14 H 2.131877 3.406234 4.234437 3.675745 3.674205 15 H 2.126463 2.685535 3.672896 3.046101 2.434190 16 H 2.128152 2.679369 3.682309 2.443317 3.008665 17 O 2.359437 2.890607 3.318192 2.526068 3.848723 18 H 2.970738 3.113961 3.310263 2.596218 4.144951 6 7 8 9 10 6 C 0.000000 7 H 1.093744 0.000000 8 H 1.096004 1.795604 0.000000 9 C 2.465206 2.691570 2.582380 0.000000 10 H 3.406571 3.620063 3.623731 1.089652 0.000000 11 H 2.773454 3.183488 2.439218 1.089434 1.783017 12 H 2.602433 2.370431 2.777970 1.091499 1.782979 13 C 2.476366 3.408907 2.700175 2.476180 2.793157 14 H 2.677098 3.680917 2.440202 2.687408 3.169113 15 H 3.417123 4.223512 3.667050 2.688183 2.560462 16 H 2.683290 3.654568 3.073191 3.410021 3.757704 17 O 1.387816 2.089714 2.059360 3.668680 4.470563 18 H 1.950918 2.180662 2.756210 4.249058 5.026430 11 12 13 14 15 11 H 0.000000 12 H 1.791024 0.000000 13 C 2.609103 3.413904 0.000000 14 H 2.360422 3.624898 1.090345 0.000000 15 H 2.888318 3.720117 1.089766 1.789595 0.000000 16 H 3.617791 4.225803 1.087510 1.784855 1.800848 17 O 3.967999 3.926358 2.739603 3.050909 3.747560 18 H 4.687369 4.316702 3.570694 3.989021 4.504305 16 17 18 16 H 0.000000 17 O 2.363069 0.000000 18 H 3.133839 0.966395 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): 4.5550446 2.7219073 2.7167225 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 285.6889659156 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.021342 0.008842 0.098857 Rot= 0.999977 -0.001591 0.006636 -0.000237 Ang= -0.78 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393464623 A.U. after 14 cycles NFock= 14 Conv=0.57D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002245955 -0.003918635 0.006493742 2 6 -0.000688172 0.002101689 0.000151744 3 1 0.000472434 -0.000016135 0.000344449 4 1 -0.000069857 -0.000770894 -0.000218781 5 1 0.000105229 -0.000565328 -0.000322647 6 6 -0.002012750 -0.004789939 -0.006821555 7 1 0.000458343 0.000156236 0.000223539 8 1 -0.001233484 -0.000983229 -0.001749396 9 6 -0.002354165 0.000069664 -0.000433295 10 1 0.000557708 -0.000328808 0.000436953 11 1 0.000500313 0.000844336 -0.000519171 12 1 -0.000144259 -0.000184568 0.000638360 13 6 -0.001321661 0.003629944 0.001290427 14 1 -0.000003874 -0.000337029 0.000127699 15 1 0.000055421 -0.000662841 -0.000339544 16 1 -0.000085799 -0.000665880 0.000722946 17 8 0.003248794 0.006768416 0.000648361 18 1 0.000269824 -0.000347000 -0.000673831 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821555 RMS 0.002072710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010646664 RMS 0.001709908 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 -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -7.49D-06 DEPred=-1.40D-04 R= 5.37D-02 Trust test= 5.37D-02 RLast= 7.77D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00221 0.00325 0.00537 0.00881 Eigenvalues --- 0.04251 0.04887 0.05065 0.05570 0.05809 Eigenvalues --- 0.05842 0.05878 0.05955 0.06032 0.06318 Eigenvalues --- 0.06483 0.11083 0.13530 0.13741 0.14521 Eigenvalues --- 0.14693 0.15461 0.16013 0.16017 0.16064 Eigenvalues --- 0.16083 0.16314 0.16773 0.16927 0.18089 Eigenvalues --- 0.28086 0.29138 0.30890 0.32707 0.33795 Eigenvalues --- 0.34019 0.34477 0.34759 0.34770 0.34817 Eigenvalues --- 0.34832 0.34869 0.34902 0.35188 0.35569 Eigenvalues --- 0.47036 0.54046 0.78040 RFO step: Lambda=-3.44521411D-04 EMin= 8.47287110D-04 Quartic linear search produced a step of -0.40706. Iteration 1 RMS(Cart)= 0.02189564 RMS(Int)= 0.00068175 Iteration 2 RMS(Cart)= 0.00066491 RMS(Int)= 0.00001458 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84276 0.00018 0.00239 0.00287 0.00526 2.84802 R2 2.88977 0.00736 -0.00406 0.01302 0.00896 2.89872 R3 2.84892 -0.00017 -0.00040 -0.00095 -0.00135 2.84757 R4 2.87184 -0.00230 -0.00156 -0.00750 -0.00906 2.86277 R5 2.06314 -0.00016 -0.00035 -0.00078 -0.00113 2.06202 R6 2.05576 0.00055 -0.00019 0.00078 0.00059 2.05635 R7 2.05927 -0.00001 0.00004 -0.00009 -0.00005 2.05923 R8 2.06688 -0.00004 0.00116 0.00028 0.00144 2.06832 R9 2.07115 -0.00152 0.00088 -0.00214 -0.00126 2.06989 R10 2.62259 -0.00428 0.00069 -0.01196 -0.01128 2.61131 R11 2.05914 0.00019 0.00007 -0.00022 -0.00014 2.05900 R12 2.05873 0.00029 0.00027 0.00038 0.00065 2.05938 R13 2.06263 -0.00022 -0.00032 0.00018 -0.00015 2.06249 R14 2.06045 -0.00001 0.00011 -0.00063 -0.00052 2.05993 R15 2.05936 0.00000 -0.00003 0.00067 0.00064 2.06000 R16 2.05510 -0.00028 0.00005 0.00020 0.00025 2.05535 R17 1.82622 0.00006 0.00046 -0.00047 -0.00001 1.82621 A1 1.92199 -0.00037 0.00003 -0.00755 -0.00754 1.91445 A2 1.92719 -0.00021 -0.00167 -0.00148 -0.00319 1.92400 A3 1.90845 0.00007 0.00051 0.00136 0.00189 1.91034 A4 1.89436 -0.00005 -0.00002 -0.00303 -0.00310 1.89126 A5 1.89587 0.00093 0.00214 0.00364 0.00579 1.90165 A6 1.91567 -0.00035 -0.00095 0.00717 0.00623 1.92190 A7 1.90437 -0.00049 -0.00107 -0.00211 -0.00318 1.90119 A8 1.89515 -0.00006 -0.00019 0.00143 0.00125 1.89640 A9 1.90204 -0.00013 -0.00139 -0.00381 -0.00521 1.89683 A10 1.92330 0.00054 -0.00008 0.00288 0.00280 1.92610 A11 1.91269 0.00038 0.00099 0.00343 0.00441 1.91710 A12 1.92595 -0.00025 0.00167 -0.00194 -0.00027 1.92568 A13 1.86632 -0.00272 -0.00032 -0.00663 -0.00694 1.85938 A14 1.84485 -0.00169 0.00278 -0.00813 -0.00538 1.83947 A15 1.88269 0.01065 -0.00760 0.01903 0.01145 1.89414 A16 1.92284 0.00092 -0.00089 0.00035 -0.00057 1.92227 A17 1.99322 -0.00293 -0.00154 0.00525 0.00378 1.99699 A18 1.94561 -0.00381 0.00730 -0.01026 -0.00296 1.94265 A19 1.89763 0.00049 -0.00066 0.00266 0.00200 1.89962 A20 1.90626 -0.00019 -0.00029 0.00116 0.00086 1.90712 A21 1.90190 0.00061 0.00008 0.00449 0.00457 1.90646 A22 1.91669 -0.00008 0.00012 -0.00064 -0.00052 1.91617 A23 1.91394 -0.00035 0.00074 -0.00242 -0.00170 1.91224 A24 1.92709 -0.00045 0.00000 -0.00508 -0.00507 1.92202 A25 1.89208 0.00031 0.00033 0.00312 0.00343 1.89552 A26 1.88533 0.00069 0.00032 0.00456 0.00487 1.89020 A27 1.88986 0.00086 0.00014 0.00691 0.00704 1.89690 A28 1.92588 -0.00046 -0.00003 -0.00398 -0.00402 1.92186 A29 1.92124 -0.00034 0.00074 -0.00379 -0.00307 1.91817 A30 1.94789 -0.00098 -0.00146 -0.00615 -0.00763 1.94027 A31 1.93128 0.00128 -0.00136 0.00560 0.00423 1.93551 D1 -1.08487 0.00030 0.00024 0.01746 0.01770 -1.06717 D2 1.01184 0.00062 -0.00061 0.02057 0.01995 1.03179 D3 3.11038 0.00021 0.00049 0.01682 0.01730 3.12768 D4 1.00690 -0.00014 -0.00082 0.00793 0.00711 1.01401 D5 3.10360 0.00019 -0.00167 0.01103 0.00937 3.11297 D6 -1.08104 -0.00022 -0.00057 0.00729 0.00672 -1.07432 D7 3.11643 -0.00066 -0.00273 0.01676 0.01404 3.13046 D8 -1.07005 -0.00033 -0.00357 0.01986 0.01629 -1.05376 D9 1.02849 -0.00074 -0.00248 0.01612 0.01364 1.04213 D10 0.99355 0.00078 0.00932 0.00966 0.01896 1.01252 D11 3.04234 -0.00028 0.00950 0.00296 0.01248 3.05482 D12 -1.15773 -0.00024 0.01560 -0.00370 0.01193 -1.14580 D13 -1.11800 0.00130 0.01136 0.01800 0.02932 -1.08868 D14 0.93079 0.00024 0.01155 0.01129 0.02284 0.95363 D15 3.01391 0.00028 0.01765 0.00464 0.02229 3.03620 D16 3.08309 0.00122 0.01128 0.00904 0.02029 3.10338 D17 -1.15130 0.00016 0.01146 0.00233 0.01381 -1.13750 D18 0.93182 0.00019 0.01756 -0.00432 0.01325 0.94507 D19 0.85541 0.00063 0.03659 -0.02974 0.00685 0.86225 D20 2.94669 0.00071 0.03617 -0.02825 0.00792 2.95462 D21 -1.22998 0.00042 0.03605 -0.03100 0.00504 -1.22495 D22 2.96374 0.00001 0.03560 -0.04186 -0.00626 2.95749 D23 -1.22816 0.00009 0.03518 -0.04036 -0.00518 -1.23334 D24 0.87835 -0.00020 0.03505 -0.04312 -0.00807 0.87029 D25 -1.24981 0.00090 0.03763 -0.03511 0.00252 -1.24729 D26 0.84147 0.00098 0.03721 -0.03362 0.00360 0.84507 D27 2.94798 0.00069 0.03709 -0.03637 0.00071 2.94869 D28 3.13045 0.00024 0.00866 -0.02518 -0.01651 3.11393 D29 -1.06572 0.00026 0.00899 -0.02559 -0.01660 -1.08232 D30 1.04640 -0.00002 0.00751 -0.02634 -0.01883 1.02757 D31 1.03248 0.00010 0.00703 -0.01900 -0.01196 1.02052 D32 3.11950 0.00011 0.00736 -0.01941 -0.01205 3.10745 D33 -1.05156 -0.00017 0.00587 -0.02016 -0.01428 -1.06584 D34 -1.03622 -0.00019 0.00633 -0.02164 -0.01531 -1.05153 D35 1.05080 -0.00018 0.00666 -0.02205 -0.01540 1.03540 D36 -3.12026 -0.00046 0.00517 -0.02279 -0.01763 -3.13789 D37 1.98459 0.00021 0.16626 -0.07835 0.08790 2.07249 D38 -0.08733 -0.00191 0.17271 -0.08636 0.08633 -0.00100 D39 -2.28064 0.00238 0.16903 -0.08251 0.08654 -2.19409 Item Value Threshold Converged? Maximum Force 0.010647 0.000015 NO RMS Force 0.001710 0.000010 NO Maximum Displacement 0.107298 0.000060 NO RMS Displacement 0.021671 0.000040 NO Predicted change in Energy=-2.628217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.651228 -2.931828 -0.011202 2 6 0 -5.157390 -2.932306 -0.064539 3 1 0 -5.512215 -1.900467 -0.056510 4 1 0 -5.473220 -3.434124 -0.976980 5 1 0 -5.537403 -3.460921 0.809300 6 6 0 -3.090684 -2.209580 -1.242915 7 1 0 -3.510127 -1.198729 -1.228985 8 1 0 -2.006952 -2.170332 -1.088805 9 6 0 -3.173541 -2.208585 1.221435 10 1 0 -3.712266 -2.594051 2.086519 11 1 0 -2.104451 -2.378810 1.346666 12 1 0 -3.373555 -1.141226 1.112175 13 6 0 -3.146094 -4.360037 -0.005909 14 1 0 -2.056199 -4.343415 0.004239 15 1 0 -3.521869 -4.852694 0.890979 16 1 0 -3.500443 -4.858278 -0.905441 17 8 0 -3.411569 -2.945779 -2.367437 18 1 0 -3.967509 -2.432374 -2.968481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507107 0.000000 3 H 2.128153 1.091173 0.000000 4 H 2.122424 1.088172 1.789103 0.000000 5 H 2.123869 1.089696 1.784734 1.787633 0.000000 6 C 1.533939 2.486398 2.714207 2.691970 3.429850 7 H 2.122860 2.659831 2.423941 2.985671 3.658137 8 H 2.108257 3.399263 3.664059 3.691163 4.210998 9 C 1.506870 2.472480 2.682811 3.409324 2.706666 10 H 2.125618 2.613398 2.883305 3.632038 2.390372 11 H 2.131233 3.408562 3.716258 4.226301 3.639353 12 H 2.131979 2.788314 2.552673 3.745737 3.186685 13 C 1.514915 2.467218 3.413294 2.686225 2.681666 14 H 2.130007 3.407835 4.232698 3.669554 3.680448 15 H 2.126121 2.697375 3.684407 3.051127 2.450731 16 H 2.129227 2.676183 3.676487 2.434169 3.007017 17 O 2.368433 2.889881 3.293293 2.534217 3.856968 18 H 3.015790 3.177834 3.338955 2.690120 4.218306 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 H 1.095338 1.795327 0.000000 9 C 2.465743 2.671639 2.588359 0.000000 10 H 3.408711 3.602824 3.629093 1.089577 0.000000 11 H 2.776190 3.162672 2.446322 1.089777 1.782913 12 H 2.601508 2.345844 2.787647 1.091421 1.781789 13 C 2.481475 3.409150 2.695388 2.477069 2.795981 14 H 2.679329 3.677471 2.432994 2.699540 3.184136 15 H 3.424248 4.224434 3.661910 2.687349 2.562623 16 H 2.701369 3.673837 3.080453 3.413406 3.758114 17 O 1.381848 2.087575 2.051625 3.671527 4.477929 18 H 1.948342 2.181038 2.728668 4.270347 5.064021 11 12 13 14 15 11 H 0.000000 12 H 1.788079 0.000000 13 C 2.615290 3.415054 0.000000 14 H 2.379940 3.635514 1.090069 0.000000 15 H 2.887356 3.721011 1.090104 1.787138 0.000000 16 H 3.628849 4.231235 1.087642 1.782818 1.796556 17 O 3.978011 3.919892 2.765396 3.068429 3.777005 18 H 4.700463 4.321064 3.628696 4.017741 4.577333 16 17 18 16 H 0.000000 17 O 2.408939 0.000000 18 H 3.218586 0.966389 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): 4.5513194 2.7106759 2.7061323 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 285.4692331690 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.012018 0.006716 -0.009505 Rot= 0.999999 -0.000745 -0.001261 -0.000592 Ang= -0.18 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393745389 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000659684 -0.001378298 0.002689899 2 6 0.000482269 0.000804333 0.000566288 3 1 0.000040314 0.000058275 0.000462765 4 1 0.000208361 -0.000271282 -0.000273200 5 1 -0.000332964 -0.000329497 -0.000272105 6 6 0.000446007 -0.002102360 -0.002986984 7 1 0.000507052 -0.000301139 -0.000127042 8 1 -0.000403464 -0.000309896 -0.000712632 9 6 -0.000917634 -0.000124526 0.000072528 10 1 0.000459061 -0.000611208 0.000307377 11 1 0.000352817 0.000532786 -0.000571573 12 1 -0.000530983 -0.000301786 0.000178035 13 6 -0.000463223 0.001727081 0.001476508 14 1 0.000292706 0.000011046 0.000192260 15 1 -0.000173308 -0.000213183 -0.000261656 16 1 -0.000294895 0.000045047 0.000122770 17 8 0.001341684 0.003434225 -0.000783136 18 1 -0.000354115 -0.000669619 -0.000080102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434225 RMS 0.000956107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004467680 RMS 0.000823228 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -2.81D-04 DEPred=-2.63D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4090D-02 5.3080D-01 Trust test= 1.07D+00 RLast= 1.77D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00222 0.00338 0.00606 0.01098 Eigenvalues --- 0.04293 0.04953 0.05067 0.05584 0.05801 Eigenvalues --- 0.05834 0.05870 0.05920 0.06032 0.06327 Eigenvalues --- 0.06507 0.10991 0.13519 0.13811 0.14409 Eigenvalues --- 0.14714 0.15455 0.15952 0.16016 0.16074 Eigenvalues --- 0.16107 0.16462 0.16636 0.17075 0.17841 Eigenvalues --- 0.28517 0.29117 0.30394 0.32862 0.33742 Eigenvalues --- 0.34130 0.34443 0.34716 0.34768 0.34817 Eigenvalues --- 0.34822 0.34862 0.34912 0.35200 0.35391 Eigenvalues --- 0.39111 0.51923 0.54375 RFO step: Lambda=-2.73690627D-04 EMin= 9.30701744D-04 Quartic linear search produced a step of 0.15708. Iteration 1 RMS(Cart)= 0.01365473 RMS(Int)= 0.00014550 Iteration 2 RMS(Cart)= 0.00015507 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84802 -0.00042 0.00083 -0.00500 -0.00417 2.84384 R2 2.89872 0.00435 0.00141 0.00692 0.00833 2.90705 R3 2.84757 -0.00046 -0.00021 0.00094 0.00072 2.84830 R4 2.86277 -0.00169 -0.00142 -0.00115 -0.00257 2.86020 R5 2.06202 0.00005 -0.00018 0.00091 0.00074 2.06275 R6 2.05635 0.00029 0.00009 0.00102 0.00112 2.05746 R7 2.05923 0.00006 -0.00001 0.00038 0.00037 2.05960 R8 2.06832 -0.00047 0.00023 -0.00017 0.00006 2.06837 R9 2.06989 -0.00051 -0.00020 -0.00067 -0.00087 2.06902 R10 2.61131 -0.00100 -0.00177 -0.00205 -0.00382 2.60749 R11 2.05900 0.00023 -0.00002 0.00055 0.00052 2.05953 R12 2.05938 0.00020 0.00010 0.00018 0.00028 2.05966 R13 2.06249 -0.00022 -0.00002 -0.00055 -0.00057 2.06192 R14 2.05993 0.00029 -0.00008 0.00082 0.00074 2.06067 R15 2.06000 -0.00006 0.00010 -0.00045 -0.00035 2.05965 R16 2.05535 -0.00003 0.00004 0.00003 0.00007 2.05542 R17 1.82621 -0.00010 0.00000 0.00099 0.00099 1.82720 A1 1.91445 -0.00003 -0.00118 0.00243 0.00124 1.91569 A2 1.92400 -0.00013 -0.00050 0.00094 0.00043 1.92443 A3 1.91034 0.00013 0.00030 -0.00023 0.00007 1.91041 A4 1.89126 0.00027 -0.00049 -0.00009 -0.00058 1.89068 A5 1.90165 0.00021 0.00091 -0.00028 0.00063 1.90228 A6 1.92190 -0.00045 0.00098 -0.00276 -0.00178 1.92012 A7 1.90119 -0.00005 -0.00050 0.00266 0.00216 1.90335 A8 1.89640 -0.00054 0.00020 -0.00027 -0.00007 1.89633 A9 1.89683 0.00055 -0.00082 0.00583 0.00501 1.90184 A10 1.92610 0.00036 0.00044 -0.00195 -0.00151 1.92459 A11 1.91710 -0.00015 0.00069 -0.00293 -0.00225 1.91486 A12 1.92568 -0.00016 -0.00004 -0.00312 -0.00316 1.92252 A13 1.85938 -0.00115 -0.00109 -0.00269 -0.00379 1.85559 A14 1.83947 -0.00046 -0.00084 0.00010 -0.00074 1.83873 A15 1.89414 0.00447 0.00180 0.00536 0.00716 1.90130 A16 1.92227 0.00028 -0.00009 0.00172 0.00162 1.92389 A17 1.99699 -0.00146 0.00059 0.00037 0.00097 1.99796 A18 1.94265 -0.00147 -0.00047 -0.00467 -0.00513 1.93751 A19 1.89962 0.00015 0.00031 -0.00021 0.00011 1.89973 A20 1.90712 -0.00028 0.00014 -0.00148 -0.00134 1.90578 A21 1.90646 -0.00012 0.00072 -0.00048 0.00024 1.90670 A22 1.91617 0.00008 -0.00008 0.00064 0.00056 1.91673 A23 1.91224 0.00009 -0.00027 0.00001 -0.00026 1.91198 A24 1.92202 0.00008 -0.00080 0.00148 0.00069 1.92270 A25 1.89552 0.00007 0.00054 0.00051 0.00105 1.89656 A26 1.89020 0.00024 0.00076 0.00059 0.00135 1.89155 A27 1.89690 -0.00028 0.00111 -0.00026 0.00084 1.89774 A28 1.92186 -0.00004 -0.00063 -0.00079 -0.00143 1.92043 A29 1.91817 0.00021 -0.00048 -0.00256 -0.00304 1.91513 A30 1.94027 -0.00019 -0.00120 0.00253 0.00132 1.94159 A31 1.93551 0.00106 0.00066 -0.00014 0.00052 1.93603 D1 -1.06717 -0.00013 0.00278 -0.00450 -0.00172 -1.06889 D2 1.03179 -0.00005 0.00313 -0.00544 -0.00231 1.02948 D3 3.12768 -0.00024 0.00272 -0.00594 -0.00323 3.12445 D4 1.01401 0.00010 0.00112 -0.00252 -0.00140 1.01262 D5 3.11297 0.00018 0.00147 -0.00346 -0.00199 3.11099 D6 -1.07432 -0.00001 0.00106 -0.00396 -0.00291 -1.07723 D7 3.13046 -0.00045 0.00220 -0.00549 -0.00328 3.12718 D8 -1.05376 -0.00037 0.00256 -0.00643 -0.00387 -1.05764 D9 1.04213 -0.00056 0.00214 -0.00694 -0.00480 1.03733 D10 1.01252 0.00034 0.00298 0.01157 0.01455 1.02706 D11 3.05482 -0.00009 0.00196 0.01234 0.01430 3.06912 D12 -1.14580 0.00020 0.00187 0.00963 0.01151 -1.13429 D13 -1.08868 0.00035 0.00461 0.00904 0.01364 -1.07503 D14 0.95363 -0.00008 0.00359 0.00981 0.01340 0.96703 D15 3.03620 0.00021 0.00350 0.00710 0.01060 3.04680 D16 3.10338 0.00061 0.00319 0.01258 0.01576 3.11914 D17 -1.13750 0.00018 0.00217 0.01335 0.01552 -1.12198 D18 0.94507 0.00047 0.00208 0.01064 0.01272 0.95779 D19 0.86225 0.00042 0.00108 0.02825 0.02933 0.89158 D20 2.95462 0.00044 0.00124 0.02803 0.02927 2.98389 D21 -1.22495 0.00030 0.00079 0.02865 0.02944 -1.19551 D22 2.95749 0.00047 -0.00098 0.03172 0.03074 2.98822 D23 -1.23334 0.00049 -0.00081 0.03149 0.03068 -1.20266 D24 0.87029 0.00035 -0.00127 0.03211 0.03085 0.90113 D25 -1.24729 0.00063 0.00040 0.02972 0.03011 -1.21718 D26 0.84507 0.00065 0.00056 0.02949 0.03006 0.87512 D27 2.94869 0.00051 0.00011 0.03011 0.03022 2.97891 D28 3.11393 0.00023 -0.00259 0.01479 0.01220 3.12613 D29 -1.08232 0.00035 -0.00261 0.01447 0.01186 -1.07046 D30 1.02757 0.00010 -0.00296 0.01772 0.01476 1.04233 D31 1.02052 0.00006 -0.00188 0.01214 0.01026 1.03078 D32 3.10745 0.00018 -0.00189 0.01182 0.00993 3.11738 D33 -1.06584 -0.00007 -0.00224 0.01507 0.01283 -1.05301 D34 -1.05153 -0.00013 -0.00241 0.01405 0.01164 -1.03989 D35 1.03540 0.00000 -0.00242 0.01373 0.01131 1.04671 D36 -3.13789 -0.00026 -0.00277 0.01698 0.01421 -3.12368 D37 2.07249 -0.00045 0.01381 -0.03784 -0.02402 2.04847 D38 -0.00100 -0.00120 0.01356 -0.03842 -0.02487 -0.02587 D39 -2.19409 0.00082 0.01359 -0.03715 -0.02356 -2.21765 Item Value Threshold Converged? Maximum Force 0.004468 0.000015 NO RMS Force 0.000823 0.000010 NO Maximum Displacement 0.049463 0.000060 NO RMS Displacement 0.013644 0.000040 NO Predicted change in Energy=-1.449284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.651853 -2.933159 -0.011266 2 6 0 -5.155756 -2.932461 -0.065985 3 1 0 -5.512096 -1.900722 -0.059473 4 1 0 -5.471196 -3.434729 -0.979016 5 1 0 -5.542198 -3.460380 0.805696 6 6 0 -3.086092 -2.213069 -1.247346 7 1 0 -3.494154 -1.197682 -1.225313 8 1 0 -2.001782 -2.188681 -1.097577 9 6 0 -3.173997 -2.207254 1.220208 10 1 0 -3.692059 -2.610793 2.090007 11 1 0 -2.099550 -2.354639 1.328717 12 1 0 -3.399729 -1.144319 1.121444 13 6 0 -3.148417 -4.360484 0.000694 14 1 0 -2.058312 -4.345862 0.024438 15 1 0 -3.534703 -4.853654 0.892597 16 1 0 -3.489312 -4.858715 -0.904072 17 8 0 -3.413511 -2.936379 -2.375857 18 1 0 -3.982000 -2.420558 -2.963790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504898 0.000000 3 H 2.128087 1.091562 0.000000 4 H 2.120878 1.088762 1.788970 0.000000 5 H 2.125745 1.089891 1.783804 1.786309 0.000000 6 C 1.538346 2.489306 2.719209 2.693172 3.435581 7 H 2.123832 2.667287 2.434243 2.995620 3.665963 8 H 2.111173 3.400726 3.671905 3.688296 4.215947 9 C 1.507253 2.471353 2.682956 3.408872 2.711184 10 H 2.126237 2.625677 2.904652 3.641855 2.407128 11 H 2.130701 3.408734 3.711952 4.226137 3.653497 12 H 2.132263 2.773277 2.535509 3.734821 3.170805 13 C 1.513554 2.464367 3.411895 2.685546 2.681120 14 H 2.129877 3.405883 4.232538 3.672174 3.678574 15 H 2.125792 2.690292 3.679175 3.044058 2.445158 16 H 2.128682 2.681395 3.681675 2.441560 3.015458 17 O 2.376575 2.893258 3.292762 2.536451 3.863698 18 H 3.014822 3.168126 3.323624 2.680592 4.210044 6 7 8 9 10 6 C 0.000000 7 H 1.094537 0.000000 8 H 1.094876 1.795987 0.000000 9 C 2.469126 2.665016 2.597414 0.000000 10 H 3.415158 3.609349 3.632617 1.089854 0.000000 11 H 2.762139 3.131540 2.433928 1.089924 1.783610 12 H 2.617586 2.349262 2.822942 1.091119 1.781605 13 C 2.484527 3.409684 2.690297 2.474725 2.778884 14 H 2.687484 3.678934 2.432188 2.692260 3.153755 15 H 3.428307 4.225319 3.662338 2.690887 2.547348 16 H 2.698123 3.675103 3.062560 3.412072 3.749503 17 O 1.379826 2.086462 2.045979 3.677047 4.486373 18 H 1.947276 2.180762 2.730894 4.266639 5.065681 11 12 13 14 15 11 H 0.000000 12 H 1.788380 0.000000 13 C 2.624344 3.415106 0.000000 14 H 2.380717 3.640426 1.090462 0.000000 15 H 2.914608 3.718838 1.089919 1.786417 0.000000 16 H 3.631416 4.231723 1.087679 1.781266 1.797249 17 O 3.973511 3.929731 2.783226 3.095904 3.791229 18 H 4.687599 4.319370 3.639552 4.041890 4.581675 16 17 18 16 H 0.000000 17 O 2.422246 0.000000 18 H 3.229519 0.966911 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): 4.5526119 2.7029553 2.6972892 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 285.3132517808 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= 0.001856 -0.000952 -0.000258 Rot= 1.000000 -0.000187 -0.000002 0.000168 Ang= -0.03 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393995854 A.U. after 10 cycles NFock= 10 Conv=0.84D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000292989 -0.000980100 0.002480987 2 6 -0.000901205 0.000940693 -0.000184806 3 1 0.000283776 -0.000075443 0.000380845 4 1 0.000316034 -0.000128797 -0.000052399 5 1 0.000163307 -0.000294961 -0.000138441 6 6 0.000418478 -0.001554365 -0.001837069 7 1 0.000568591 -0.000291483 -0.000195354 8 1 -0.000311450 -0.000157626 -0.000196123 9 6 -0.000943389 -0.000340713 -0.000177337 10 1 0.000480905 -0.000578087 0.000116309 11 1 0.000231932 0.000529239 -0.000423614 12 1 -0.000452862 -0.000130871 0.000073879 13 6 0.000407018 0.001399059 0.000955664 14 1 0.000091473 0.000151764 0.000261041 15 1 -0.000322206 -0.000311813 -0.000279491 16 1 -0.000634272 0.000000634 0.000091670 17 8 0.000520133 0.002857567 -0.001140943 18 1 -0.000209251 -0.001034695 0.000265181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857567 RMS 0.000782859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002772326 RMS 0.000558302 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -2.50D-04 DEPred=-1.45D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4142D-01 3.4568D-01 Trust test= 1.73D+00 RLast= 1.15D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00098 0.00179 0.00336 0.00407 0.00627 Eigenvalues --- 0.04300 0.04934 0.05046 0.05570 0.05812 Eigenvalues --- 0.05822 0.05880 0.05914 0.06010 0.06293 Eigenvalues --- 0.06428 0.10719 0.13425 0.14077 0.14458 Eigenvalues --- 0.14832 0.15420 0.15862 0.16024 0.16065 Eigenvalues --- 0.16153 0.16433 0.16762 0.17095 0.19024 Eigenvalues --- 0.27507 0.29122 0.30285 0.32009 0.33851 Eigenvalues --- 0.33974 0.34412 0.34730 0.34786 0.34815 Eigenvalues --- 0.34828 0.34842 0.34907 0.35082 0.35657 Eigenvalues --- 0.40207 0.49454 0.54940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-1.04468253D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.08610 -3.08610 Iteration 1 RMS(Cart)= 0.06141109 RMS(Int)= 0.02699981 Iteration 2 RMS(Cart)= 0.02347444 RMS(Int)= 0.00168759 Iteration 3 RMS(Cart)= 0.00164987 RMS(Int)= 0.00009794 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00009787 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84384 0.00014 -0.01288 0.00309 -0.00980 2.83405 R2 2.90705 0.00277 0.02570 0.01869 0.04439 2.95144 R3 2.84830 -0.00080 0.00223 -0.00271 -0.00048 2.84782 R4 2.86020 -0.00131 -0.00794 -0.00749 -0.01543 2.84477 R5 2.06275 -0.00016 0.00227 -0.00147 0.00080 2.06355 R6 2.05746 0.00001 0.00345 -0.00065 0.00280 2.06026 R7 2.05960 -0.00003 0.00114 -0.00033 0.00081 2.06041 R8 2.06837 -0.00049 0.00017 -0.00006 0.00011 2.06849 R9 2.06902 -0.00034 -0.00269 -0.00326 -0.00595 2.06306 R10 2.60749 -0.00031 -0.01180 -0.01236 -0.02415 2.58334 R11 2.05953 0.00008 0.00162 -0.00099 0.00063 2.06016 R12 2.05966 0.00012 0.00086 -0.00001 0.00085 2.06050 R13 2.06192 -0.00004 -0.00176 0.00142 -0.00035 2.06157 R14 2.06067 0.00010 0.00229 -0.00114 0.00115 2.06183 R15 2.05965 0.00003 -0.00108 0.00123 0.00015 2.05980 R16 2.05542 0.00012 0.00022 0.00130 0.00151 2.05693 R17 1.82720 -0.00059 0.00304 -0.00166 0.00139 1.82858 A1 1.91569 -0.00009 0.00382 -0.00733 -0.00352 1.91217 A2 1.92443 -0.00019 0.00133 -0.00222 -0.00093 1.92350 A3 1.91041 0.00020 0.00022 0.00453 0.00475 1.91516 A4 1.89068 0.00032 -0.00179 -0.00310 -0.00490 1.88579 A5 1.90228 0.00001 0.00194 -0.00247 -0.00052 1.90176 A6 1.92012 -0.00024 -0.00549 0.01046 0.00496 1.92508 A7 1.90335 -0.00022 0.00667 -0.00164 0.00498 1.90833 A8 1.89633 -0.00041 -0.00022 0.00558 0.00534 1.90167 A9 1.90184 -0.00016 0.01546 -0.00973 0.00570 1.90754 A10 1.92459 0.00043 -0.00465 0.00616 0.00147 1.92606 A11 1.91486 0.00020 -0.00693 0.00384 -0.00314 1.91171 A12 1.92252 0.00014 -0.00976 -0.00437 -0.01413 1.90839 A13 1.85559 -0.00059 -0.01170 -0.00500 -0.01712 1.83846 A14 1.83873 -0.00041 -0.00229 -0.01094 -0.01297 1.82576 A15 1.90130 0.00271 0.02210 0.02413 0.04621 1.94751 A16 1.92389 0.00010 0.00500 0.00066 0.00549 1.92937 A17 1.99796 -0.00100 0.00300 0.00818 0.01104 2.00900 A18 1.93751 -0.00069 -0.01584 -0.01745 -0.03302 1.90449 A19 1.89973 -0.00001 0.00033 0.00220 0.00253 1.90226 A20 1.90578 -0.00008 -0.00414 0.00329 -0.00085 1.90493 A21 1.90670 -0.00018 0.00074 -0.00030 0.00044 1.90714 A22 1.91673 0.00005 0.00172 -0.00054 0.00118 1.91791 A23 1.91198 0.00019 -0.00080 0.00016 -0.00065 1.91133 A24 1.92270 0.00004 0.00212 -0.00472 -0.00260 1.92010 A25 1.89656 -0.00007 0.00324 0.00306 0.00627 1.90283 A26 1.89155 0.00028 0.00417 0.00492 0.00906 1.90061 A27 1.89774 -0.00045 0.00260 0.00070 0.00329 1.90103 A28 1.92043 0.00005 -0.00441 0.00044 -0.00401 1.91641 A29 1.91513 0.00045 -0.00938 0.00080 -0.00859 1.90654 A30 1.94159 -0.00026 0.00408 -0.00959 -0.00554 1.93605 A31 1.93603 0.00115 0.00162 0.01157 0.01319 1.94922 D1 -1.06889 -0.00022 -0.00530 0.03681 0.03151 -1.03738 D2 1.02948 -0.00007 -0.00712 0.04663 0.03952 1.06899 D3 3.12445 -0.00024 -0.00997 0.03892 0.02893 -3.12980 D4 1.01262 -0.00001 -0.00431 0.02704 0.02274 1.03535 D5 3.11099 0.00014 -0.00613 0.03686 0.03074 -3.14146 D6 -1.07723 -0.00003 -0.00897 0.02915 0.02016 -1.05707 D7 3.12718 -0.00030 -0.01014 0.04153 0.03140 -3.12461 D8 -1.05764 -0.00015 -0.01196 0.05135 0.03940 -1.01824 D9 1.03733 -0.00032 -0.01480 0.04364 0.02882 1.06615 D10 1.02706 0.00020 0.04489 0.02820 0.07302 1.10008 D11 3.06912 -0.00014 0.04414 0.02154 0.06577 3.13489 D12 -1.13429 0.00019 0.03552 0.00731 0.04281 -1.09148 D13 -1.07503 0.00030 0.04210 0.03717 0.07919 -0.99584 D14 0.96703 -0.00005 0.04134 0.03050 0.07193 1.03896 D15 3.04680 0.00029 0.03272 0.01628 0.04898 3.09578 D16 3.11914 0.00040 0.04865 0.02781 0.07638 -3.08766 D17 -1.12198 0.00005 0.04789 0.02114 0.06912 -1.05285 D18 0.95779 0.00039 0.03927 0.00692 0.04617 1.00396 D19 0.89158 0.00045 0.09050 0.03156 0.12206 1.01364 D20 2.98389 0.00045 0.09033 0.03417 0.12450 3.10839 D21 -1.19551 0.00034 0.09084 0.03023 0.12107 -1.07443 D22 2.98822 0.00042 0.09486 0.01935 0.11421 3.10244 D23 -1.20266 0.00043 0.09468 0.02197 0.11665 -1.08600 D24 0.90113 0.00031 0.09520 0.01803 0.11323 1.01436 D25 -1.21718 0.00048 0.09293 0.02058 0.11350 -1.10368 D26 0.87512 0.00048 0.09275 0.02319 0.11594 0.99107 D27 2.97891 0.00036 0.09327 0.01925 0.11252 3.09143 D28 3.12613 0.00015 0.03764 0.00603 0.04365 -3.11341 D29 -1.07046 0.00033 0.03660 0.01115 0.04775 -1.02271 D30 1.04233 -0.00008 0.04555 0.00289 0.04844 1.09077 D31 1.03078 0.00014 0.03167 0.01374 0.04540 1.07618 D32 3.11738 0.00031 0.03064 0.01886 0.04950 -3.11631 D33 -1.05301 -0.00010 0.03959 0.01060 0.05019 -1.00282 D34 -1.03989 -0.00011 0.03593 0.01282 0.04875 -0.99114 D35 1.04671 0.00007 0.03490 0.01794 0.05285 1.09956 D36 -3.12368 -0.00035 0.04385 0.00968 0.05354 -3.07014 D37 2.04847 -0.00044 -0.07412 -0.26114 -0.33474 1.71373 D38 -0.02587 -0.00097 -0.07675 -0.27714 -0.35420 -0.38007 D39 -2.21765 0.00027 -0.07271 -0.27000 -0.34292 -2.56057 Item Value Threshold Converged? Maximum Force 0.002772 0.000015 NO RMS Force 0.000558 0.000010 NO Maximum Displacement 0.305763 0.000060 NO RMS Displacement 0.070548 0.000040 NO Predicted change in Energy=-6.117850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.647390 -2.939715 -0.011426 2 6 0 -5.145085 -2.925724 -0.087931 3 1 0 -5.495751 -1.892166 -0.122867 4 1 0 -5.459043 -3.463168 -0.983038 5 1 0 -5.555442 -3.420336 0.792845 6 6 0 -3.053171 -2.217300 -1.262167 7 1 0 -3.401792 -1.182121 -1.191396 8 1 0 -1.971737 -2.267850 -1.121413 9 6 0 -3.182040 -2.203064 1.218144 10 1 0 -3.620935 -2.671134 2.099502 11 1 0 -2.094269 -2.252863 1.274564 12 1 0 -3.505598 -1.162912 1.158722 13 6 0 -3.153026 -4.361403 0.013144 14 1 0 -2.065249 -4.358280 0.097818 15 1 0 -3.588800 -4.871891 0.871984 16 1 0 -3.438991 -4.850637 -0.916189 17 8 0 -3.384598 -2.863074 -2.420591 18 1 0 -4.143803 -2.449900 -2.855596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.499713 0.000000 3 H 2.127490 1.091984 0.000000 4 H 2.121348 1.090243 1.791449 0.000000 5 H 2.125679 1.090321 1.782525 1.779013 0.000000 6 C 1.561837 2.501360 2.714758 2.723659 3.454234 7 H 2.131147 2.701270 2.455725 3.078778 3.685788 8 H 2.119266 3.401621 3.681970 3.689070 4.223215 9 C 1.506999 2.466094 2.692253 3.408490 2.701049 10 H 2.128110 2.678193 3.010091 3.675324 2.451728 11 H 2.130192 3.408316 3.694996 4.228866 3.684395 12 H 2.132224 2.711009 2.476890 3.700575 3.071105 13 C 1.505389 2.457578 3.406463 2.667755 2.695393 14 H 2.127776 3.401780 4.230692 3.672507 3.680250 15 H 2.125358 2.670398 3.674908 2.987208 2.445599 16 H 2.124535 2.702232 3.689467 2.451560 3.073421 17 O 2.424667 2.923104 3.267899 2.594223 3.917815 18 H 2.928421 2.981433 3.099458 2.502608 4.030582 6 7 8 9 10 6 C 0.000000 7 H 1.094596 0.000000 8 H 1.091727 1.796876 0.000000 9 C 2.483697 2.626118 2.634873 0.000000 10 H 3.439352 3.618728 3.640987 1.090189 0.000000 11 H 2.712151 2.989492 2.399155 1.090371 1.784988 12 H 2.679016 2.352487 2.961863 1.090934 1.781321 13 C 2.496711 3.408906 2.658125 2.472103 2.725590 14 H 2.722011 3.679185 2.421810 2.673445 3.045219 15 H 3.447949 4.231656 3.656439 2.721749 2.520151 16 H 2.683844 3.679012 2.977539 3.410431 3.725282 17 O 1.367046 2.082503 2.009560 3.703651 4.530335 18 H 1.944890 2.219776 2.785392 4.193003 4.987518 11 12 13 14 15 11 H 0.000000 12 H 1.786971 0.000000 13 C 2.675460 3.415699 0.000000 14 H 2.412126 3.662035 1.091071 0.000000 15 H 3.042203 3.720976 1.090001 1.784470 0.000000 16 H 3.654600 4.231903 1.088478 1.777017 1.794563 17 O 3.961247 3.964426 2.867347 3.212274 3.862394 18 H 4.614936 4.263612 3.586803 4.084722 4.479835 16 17 18 16 H 0.000000 17 O 2.493309 0.000000 18 H 3.165691 0.967644 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): 4.5472620 2.6676533 2.6584336 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 284.6353813320 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.65D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.016118 0.004692 0.063042 Rot= 0.999989 -0.003565 0.002942 0.000600 Ang= -0.53 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394476961 A.U. after 13 cycles NFock= 13 Conv=0.94D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001406830 0.001918847 -0.000952910 2 6 -0.002988696 -0.000079127 -0.000480184 3 1 0.000476944 -0.000242819 0.000210758 4 1 0.000593018 0.000323584 0.000192321 5 1 0.000500166 -0.000012610 0.000193420 6 6 0.001918321 0.000935450 0.003468579 7 1 -0.000010325 -0.000156875 -0.000638569 8 1 0.000529052 0.000654803 0.000396736 9 6 -0.000665286 -0.000324117 -0.000819259 10 1 0.000320193 -0.000595359 -0.000161755 11 1 0.000024989 -0.000047960 -0.000123461 12 1 -0.000267356 -0.000077700 -0.000196244 13 6 0.002042198 -0.001539268 0.000209418 14 1 -0.000203094 0.000684036 0.000512026 15 1 -0.000470728 -0.000052687 -0.000150884 16 1 -0.001089276 0.000364848 -0.000145935 17 8 -0.002782963 -0.001821237 -0.001546533 18 1 0.000666011 0.000068193 0.000032475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468579 RMS 0.001048959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002750844 RMS 0.000628703 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 DE= -4.81D-04 DEPred=-6.12D-04 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 2.3784D-01 2.2340D+00 Trust test= 7.86D-01 RLast= 7.45D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00211 0.00336 0.00378 0.00626 Eigenvalues --- 0.04308 0.04950 0.05070 0.05535 0.05745 Eigenvalues --- 0.05803 0.05836 0.05845 0.05912 0.06114 Eigenvalues --- 0.06463 0.10991 0.13511 0.14194 0.14475 Eigenvalues --- 0.14850 0.15423 0.15872 0.16023 0.16061 Eigenvalues --- 0.16155 0.16440 0.16751 0.17105 0.19004 Eigenvalues --- 0.27514 0.29112 0.30737 0.31882 0.33847 Eigenvalues --- 0.33992 0.34430 0.34740 0.34785 0.34817 Eigenvalues --- 0.34835 0.34842 0.34908 0.35093 0.35652 Eigenvalues --- 0.42377 0.49237 0.55043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-8.27462627D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.43678 2.73308 -2.16986 Iteration 1 RMS(Cart)= 0.03935350 RMS(Int)= 0.00301526 Iteration 2 RMS(Cart)= 0.00303639 RMS(Int)= 0.00003343 Iteration 3 RMS(Cart)= 0.00002468 RMS(Int)= 0.00002888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83405 0.00141 -0.00354 0.00594 0.00240 2.83644 R2 2.95144 -0.00140 -0.00693 -0.00375 -0.01068 2.94076 R3 2.84782 -0.00175 0.00184 -0.00395 -0.00211 2.84571 R4 2.84477 0.00061 0.00311 -0.00006 0.00305 2.84782 R5 2.06355 -0.00039 0.00115 -0.00162 -0.00047 2.06308 R6 2.06026 -0.00049 0.00085 -0.00207 -0.00123 2.05903 R7 2.06041 -0.00003 0.00034 -0.00037 -0.00003 2.06038 R8 2.06849 -0.00019 0.00006 0.00038 0.00044 2.06893 R9 2.06306 0.00054 0.00146 0.00107 0.00253 2.06559 R10 2.58334 0.00262 0.00531 0.00385 0.00916 2.59250 R11 2.06016 0.00000 0.00078 -0.00072 0.00006 2.06022 R12 2.06050 0.00002 0.00013 0.00000 0.00012 2.06063 R13 2.06157 0.00002 -0.00104 0.00080 -0.00025 2.06132 R14 2.06183 -0.00016 0.00096 -0.00089 0.00008 2.06190 R15 2.05980 0.00009 -0.00084 0.00059 -0.00026 2.05955 R16 2.05693 0.00025 -0.00070 0.00114 0.00044 2.05736 R17 1.82858 -0.00051 0.00136 -0.00138 -0.00002 1.82856 A1 1.91217 0.00021 0.00467 -0.00118 0.00349 1.91566 A2 1.92350 -0.00021 0.00146 -0.00314 -0.00166 1.92185 A3 1.91516 0.00009 -0.00252 0.00276 0.00025 1.91540 A4 1.88579 0.00029 0.00150 0.00164 0.00314 1.88893 A5 1.90176 -0.00033 0.00166 -0.00281 -0.00117 1.90058 A6 1.92508 -0.00005 -0.00666 0.00268 -0.00397 1.92111 A7 1.90833 -0.00037 0.00188 -0.00307 -0.00122 1.90710 A8 1.90167 -0.00045 -0.00316 0.00121 -0.00196 1.89971 A9 1.90754 -0.00061 0.00766 -0.01003 -0.00241 1.90513 A10 1.92606 0.00043 -0.00410 0.00459 0.00050 1.92656 A11 1.91171 0.00040 -0.00310 0.00350 0.00032 1.91203 A12 1.90839 0.00059 0.00110 0.00363 0.00472 1.91311 A13 1.83846 0.00136 0.00142 0.00327 0.00462 1.84309 A14 1.82576 0.00052 0.00570 -0.00029 0.00550 1.83126 A15 1.94751 -0.00275 -0.01049 -0.00849 -0.01895 1.92856 A16 1.92937 -0.00045 0.00043 -0.00254 -0.00216 1.92722 A17 2.00900 0.00007 -0.00411 -0.00150 -0.00560 2.00340 A18 1.90449 0.00124 0.00746 0.00919 0.01668 1.92117 A19 1.90226 -0.00044 -0.00119 -0.00187 -0.00307 1.89919 A20 1.90493 -0.00010 -0.00243 0.00160 -0.00083 1.90410 A21 1.90714 -0.00027 0.00027 -0.00257 -0.00230 1.90484 A22 1.91791 0.00008 0.00054 -0.00078 -0.00024 1.91767 A23 1.91133 0.00046 -0.00020 0.00359 0.00339 1.91472 A24 1.92010 0.00026 0.00296 -0.00001 0.00295 1.92305 A25 1.90283 -0.00067 -0.00125 -0.00023 -0.00148 1.90135 A26 1.90061 -0.00002 -0.00217 0.00055 -0.00164 1.89897 A27 1.90103 -0.00107 -0.00002 -0.00497 -0.00502 1.89601 A28 1.91641 0.00041 -0.00084 0.00367 0.00283 1.91924 A29 1.90654 0.00114 -0.00176 0.00814 0.00638 1.91292 A30 1.93605 0.00016 0.00599 -0.00717 -0.00123 1.93483 A31 1.94922 -0.00007 -0.00629 0.00520 -0.00109 1.94813 D1 -1.03738 -0.00030 -0.02148 0.00676 -0.01468 -1.05206 D2 1.06899 -0.00027 -0.02726 0.01124 -0.01601 1.05298 D3 -3.12980 -0.00019 -0.02330 0.01043 -0.01288 3.14050 D4 1.03535 0.00006 -0.01584 0.00614 -0.00968 1.02567 D5 -3.14146 0.00008 -0.02162 0.01062 -0.01101 3.13071 D6 -1.05707 0.00016 -0.01766 0.00981 -0.00788 -1.06495 D7 -3.12461 -0.00009 -0.02481 0.00925 -0.01554 -3.14016 D8 -1.01824 -0.00006 -0.03060 0.01373 -0.01687 -1.03511 D9 1.06615 0.00002 -0.02664 0.01292 -0.01374 1.05241 D10 1.10008 -0.00031 -0.00956 0.01449 0.00490 1.10499 D11 3.13489 -0.00001 -0.00601 0.01291 0.00691 -3.14138 D12 -1.09148 0.00038 0.00086 0.01938 0.02027 -1.07121 D13 -0.99584 -0.00035 -0.01500 0.01800 0.00297 -0.99288 D14 1.03896 -0.00005 -0.01145 0.01642 0.00497 1.04394 D15 3.09578 0.00034 -0.00458 0.02290 0.01834 3.11411 D16 -3.08766 -0.00027 -0.00882 0.01543 0.00659 -3.08107 D17 -1.05285 0.00003 -0.00526 0.01385 0.00860 -1.04426 D18 1.00396 0.00042 0.00161 0.02033 0.02196 1.02592 D19 1.01364 0.00017 -0.00511 0.08493 0.07983 1.09347 D20 3.10839 -0.00006 -0.00661 0.08382 0.07721 -3.09759 D21 -1.07443 0.00003 -0.00432 0.08322 0.07891 -0.99553 D22 3.10244 0.00048 0.00237 0.08266 0.08502 -3.09572 D23 -1.08600 0.00025 0.00087 0.08154 0.08241 -1.00359 D24 1.01436 0.00034 0.00316 0.08095 0.08410 1.09846 D25 -1.10368 0.00023 0.00141 0.08178 0.08319 -1.02048 D26 0.99107 0.00000 -0.00009 0.08067 0.08058 1.07165 D27 3.09143 0.00009 0.00221 0.08007 0.08227 -3.10948 D28 -3.11341 0.00025 0.00188 0.02595 0.02784 -3.08557 D29 -1.02271 0.00035 -0.00116 0.03058 0.02942 -0.99329 D30 1.09077 -0.00011 0.00475 0.01916 0.02393 1.11470 D31 1.07618 0.00014 -0.00330 0.02744 0.02414 1.10032 D32 -3.11631 0.00024 -0.00634 0.03208 0.02573 -3.09058 D33 -1.00282 -0.00023 -0.00043 0.02065 0.02023 -0.98259 D34 -0.99114 0.00002 -0.00219 0.02557 0.02337 -0.96777 D35 1.09956 0.00011 -0.00523 0.03021 0.02495 1.12451 D36 -3.07014 -0.00035 0.00068 0.01878 0.01946 -3.05068 D37 1.71373 0.00022 0.13642 0.03595 0.17252 1.88626 D38 -0.38007 0.00049 0.14552 0.03924 0.18471 -0.19536 D39 -2.56057 0.00003 0.14202 0.03628 0.17820 -2.38237 Item Value Threshold Converged? Maximum Force 0.002751 0.000015 NO RMS Force 0.000629 0.000010 NO Maximum Displacement 0.129468 0.000060 NO RMS Displacement 0.039169 0.000040 NO Predicted change in Energy=-3.125123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.649315 -2.940129 -0.010551 2 6 0 -5.148518 -2.923613 -0.081715 3 1 0 -5.496561 -1.889185 -0.108314 4 1 0 -5.464086 -3.453424 -0.980009 5 1 0 -5.554011 -3.422490 0.798891 6 6 0 -3.055354 -2.232320 -1.262719 7 1 0 -3.393417 -1.192799 -1.201403 8 1 0 -1.971779 -2.289397 -1.130827 9 6 0 -3.180879 -2.200878 1.214914 10 1 0 -3.553234 -2.716511 2.100385 11 1 0 -2.090629 -2.184352 1.226581 12 1 0 -3.572447 -1.183082 1.190090 13 6 0 -3.156960 -4.363999 0.024649 14 1 0 -2.071337 -4.360721 0.133905 15 1 0 -3.614762 -4.873130 0.872593 16 1 0 -3.428388 -4.849166 -0.911422 17 8 0 -3.425703 -2.890974 -2.407757 18 1 0 -4.079338 -2.387370 -2.913182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.500982 0.000000 3 H 2.127524 1.091734 0.000000 4 H 2.120545 1.089593 1.791019 0.000000 5 H 2.125026 1.090308 1.782511 1.781440 0.000000 6 C 1.556184 2.500798 2.722110 2.715329 3.451091 7 H 2.129971 2.707360 2.470427 3.073615 3.693354 8 H 2.119575 3.405075 3.691854 3.684278 4.223754 9 C 1.505884 2.464792 2.685231 3.405817 2.701327 10 H 2.124920 2.710975 3.056033 3.699084 2.489056 11 H 2.128660 3.407173 3.670073 4.226084 3.702825 12 H 2.129474 2.670382 2.426242 3.666344 3.015723 13 C 1.507004 2.460148 3.408242 2.676063 2.689190 14 H 2.128136 3.403059 4.230758 3.684391 3.667628 15 H 2.125472 2.657768 3.661595 2.977868 2.422906 16 H 2.122452 2.712012 3.699163 2.469183 3.078773 17 O 2.408115 2.894758 3.252610 2.551435 3.885202 18 H 2.985922 3.073744 3.181822 2.605985 4.126211 6 7 8 9 10 6 C 0.000000 7 H 1.094829 0.000000 8 H 1.093063 1.796820 0.000000 9 C 2.481010 2.626782 2.640503 0.000000 10 H 3.434064 3.639924 3.622728 1.090222 0.000000 11 H 2.670133 2.928402 2.362739 1.090437 1.784920 12 H 2.717454 2.398204 3.028651 1.090803 1.783371 13 C 2.492327 3.408171 2.654007 2.469088 2.679539 14 H 2.729274 3.683297 2.428959 2.657929 2.960826 15 H 3.441856 4.230283 3.659065 2.728804 2.482391 16 H 2.666542 3.668015 2.953348 3.405289 3.692531 17 O 1.371894 2.083298 2.026410 3.695932 4.513319 18 H 1.948490 2.197197 2.761918 4.228851 5.051829 11 12 13 14 15 11 H 0.000000 12 H 1.788759 0.000000 13 C 2.707870 3.413080 0.000000 14 H 2.435343 3.669639 1.091111 0.000000 15 H 3.110919 3.703924 1.089865 1.786164 0.000000 16 H 3.669045 4.228153 1.088710 1.781256 1.793883 17 O 3.935752 3.985339 2.856331 3.233343 3.837366 18 H 4.597153 4.306285 3.659057 4.148605 4.552683 16 17 18 16 H 0.000000 17 O 2.464456 0.000000 18 H 3.239015 0.967632 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): 4.5549054 2.6762377 2.6700987 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 284.8287016655 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000522 -0.016448 -0.055541 Rot= 0.999993 0.002427 -0.002558 0.000753 Ang= 0.41 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394631987 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001564049 0.001629770 -0.000200421 2 6 -0.002530913 -0.000306960 -0.000572385 3 1 0.000460458 -0.000186913 0.000001451 4 1 0.000534623 0.000212907 0.000035560 5 1 0.000502055 0.000052526 0.000193757 6 6 -0.000125753 0.000692730 0.001990915 7 1 0.000462769 -0.000358589 -0.000448284 8 1 0.000058765 0.000032626 0.000396848 9 6 -0.000752194 -0.000228515 -0.000771673 10 1 0.000173165 -0.000050787 -0.000023082 11 1 0.000079718 -0.000079671 0.000181310 12 1 0.000210305 0.000047252 0.000051050 13 6 0.001291170 -0.000956171 -0.000623233 14 1 -0.000291611 0.000423479 0.000319741 15 1 -0.000207621 -0.000071394 -0.000046570 16 1 -0.000676950 0.000042336 0.000017663 17 8 -0.000968221 -0.000179909 -0.001524875 18 1 0.000216186 -0.000714717 0.001022228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002530913 RMS 0.000721274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658003 RMS 0.000412622 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -1.55D-04 DEPred=-3.13D-04 R= 4.96D-01 Trust test= 4.96D-01 RLast= 4.06D-01 DXMaxT set to 2.38D-01 ITU= 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00153 0.00319 0.00343 0.00404 0.00625 Eigenvalues --- 0.04311 0.04950 0.05094 0.05554 0.05778 Eigenvalues --- 0.05821 0.05853 0.05869 0.05910 0.06194 Eigenvalues --- 0.06451 0.10795 0.13488 0.14136 0.14463 Eigenvalues --- 0.14816 0.15425 0.15921 0.16034 0.16062 Eigenvalues --- 0.16154 0.16436 0.16741 0.17099 0.18580 Eigenvalues --- 0.27516 0.29097 0.30199 0.31882 0.33865 Eigenvalues --- 0.33999 0.34439 0.34724 0.34784 0.34802 Eigenvalues --- 0.34820 0.34842 0.34901 0.35086 0.35640 Eigenvalues --- 0.40053 0.49300 0.54788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-3.01445878D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91116 0.20368 -1.06961 0.95477 Iteration 1 RMS(Cart)= 0.01079537 RMS(Int)= 0.00018286 Iteration 2 RMS(Cart)= 0.00017633 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83644 0.00105 0.00265 0.00104 0.00369 2.84014 R2 2.94076 -0.00153 -0.00190 -0.00138 -0.00328 2.93748 R3 2.84571 -0.00070 -0.00056 -0.00119 -0.00175 2.84396 R4 2.84782 0.00056 0.00041 0.00296 0.00337 2.85119 R5 2.06308 -0.00032 -0.00057 -0.00009 -0.00066 2.06242 R6 2.05903 -0.00029 -0.00064 -0.00018 -0.00081 2.05822 R7 2.06038 -0.00005 -0.00026 0.00012 -0.00014 2.06024 R8 2.06893 -0.00051 -0.00008 -0.00101 -0.00109 2.06784 R9 2.06559 0.00010 -0.00007 0.00014 0.00007 2.06566 R10 2.59250 0.00105 0.00006 0.00244 0.00250 2.59501 R11 2.06022 -0.00005 -0.00043 0.00039 -0.00005 2.06018 R12 2.06063 0.00008 -0.00018 0.00038 0.00020 2.06083 R13 2.06132 -0.00003 0.00053 -0.00070 -0.00018 2.06114 R14 2.06190 -0.00026 -0.00058 -0.00015 -0.00073 2.06117 R15 2.05955 0.00008 0.00037 -0.00019 0.00018 2.05973 R16 2.05736 0.00013 0.00007 -0.00008 -0.00001 2.05736 R17 1.82856 -0.00105 -0.00078 -0.00046 -0.00124 1.82732 A1 1.91566 -0.00004 -0.00190 0.00291 0.00101 1.91668 A2 1.92185 0.00004 -0.00037 0.00121 0.00084 1.92268 A3 1.91540 -0.00005 0.00045 -0.00267 -0.00222 1.91319 A4 1.88893 0.00018 -0.00029 0.00198 0.00169 1.89062 A5 1.90058 -0.00022 -0.00055 -0.00094 -0.00149 1.89910 A6 1.92111 0.00009 0.00262 -0.00243 0.00019 1.92130 A7 1.90710 -0.00038 -0.00138 -0.00110 -0.00247 1.90463 A8 1.89971 -0.00048 0.00086 -0.00308 -0.00222 1.89749 A9 1.90513 -0.00057 -0.00391 0.00167 -0.00223 1.90290 A10 1.92656 0.00038 0.00156 0.00000 0.00157 1.92813 A11 1.91203 0.00043 0.00175 -0.00011 0.00167 1.91370 A12 1.91311 0.00059 0.00098 0.00260 0.00358 1.91669 A13 1.84309 0.00084 0.00124 0.00394 0.00523 1.84832 A14 1.83126 0.00016 -0.00127 0.00151 0.00020 1.83145 A15 1.92856 -0.00166 0.00015 -0.00131 -0.00116 1.92740 A16 1.92722 -0.00026 -0.00073 -0.00024 -0.00095 1.92627 A17 2.00340 0.00016 0.00084 -0.00250 -0.00166 2.00174 A18 1.92117 0.00071 -0.00037 -0.00088 -0.00128 1.91989 A19 1.89919 -0.00002 0.00046 -0.00004 0.00042 1.89962 A20 1.90410 0.00008 0.00126 -0.00167 -0.00042 1.90368 A21 1.90484 0.00024 0.00003 0.00242 0.00245 1.90729 A22 1.91767 -0.00017 -0.00038 -0.00205 -0.00242 1.91525 A23 1.91472 0.00000 -0.00013 0.00067 0.00054 1.91526 A24 1.92305 -0.00014 -0.00122 0.00068 -0.00054 1.92251 A25 1.90135 -0.00048 -0.00015 -0.00225 -0.00240 1.89896 A26 1.89897 0.00002 -0.00010 -0.00118 -0.00128 1.89769 A27 1.89601 -0.00037 0.00002 -0.00120 -0.00118 1.89484 A28 1.91924 0.00020 0.00065 -0.00022 0.00043 1.91968 A29 1.91292 0.00065 0.00135 0.00386 0.00521 1.91814 A30 1.93483 -0.00004 -0.00179 0.00087 -0.00092 1.93391 A31 1.94813 -0.00036 0.00111 -0.00497 -0.00386 1.94427 D1 -1.05206 -0.00018 0.00656 -0.00853 -0.00198 -1.05404 D2 1.05298 -0.00024 0.00816 -0.01106 -0.00290 1.05008 D3 3.14050 -0.00014 0.00755 -0.00875 -0.00119 3.13931 D4 1.02567 0.00004 0.00480 -0.00355 0.00125 1.02692 D5 3.13071 -0.00002 0.00640 -0.00608 0.00033 3.13104 D6 -1.06495 0.00008 0.00579 -0.00377 0.00203 -1.06292 D7 -3.14016 0.00014 0.00812 -0.00753 0.00059 -3.13957 D8 -1.03511 0.00009 0.00972 -0.01006 -0.00033 -1.03545 D9 1.05241 0.00019 0.00911 -0.00774 0.00137 1.05378 D10 1.10499 -0.00001 -0.00594 0.00923 0.00331 1.10829 D11 -3.14138 0.00014 -0.00672 0.01136 0.00463 -3.13675 D12 -1.07121 0.00024 -0.00787 0.01052 0.00264 -1.06856 D13 -0.99288 -0.00014 -0.00419 0.00484 0.00066 -0.99222 D14 1.04394 0.00001 -0.00497 0.00697 0.00199 1.04592 D15 3.11411 0.00011 -0.00613 0.00613 0.00000 3.11411 D16 -3.08107 -0.00023 -0.00686 0.00715 0.00030 -3.08077 D17 -1.04426 -0.00008 -0.00764 0.00928 0.00163 -1.04263 D18 1.02592 0.00002 -0.00880 0.00844 -0.00036 1.02556 D19 1.09347 0.00005 -0.02107 0.00241 -0.01867 1.07480 D20 -3.09759 -0.00012 -0.02051 -0.00109 -0.02160 -3.11919 D21 -0.99553 -0.00009 -0.02121 0.00019 -0.02102 -1.01655 D22 -3.09572 0.00013 -0.02378 0.00788 -0.01590 -3.11162 D23 -1.00359 -0.00003 -0.02322 0.00439 -0.01883 -1.02243 D24 1.09846 0.00000 -0.02392 0.00567 -0.01825 1.08021 D25 -1.02048 0.00002 -0.02311 0.00653 -0.01657 -1.03706 D26 1.07165 -0.00014 -0.02254 0.00303 -0.01951 1.05214 D27 -3.10948 -0.00011 -0.02324 0.00431 -0.01893 -3.12841 D28 -3.08557 0.00000 -0.00911 0.00554 -0.00357 -3.08914 D29 -0.99329 -0.00003 -0.00845 0.00325 -0.00521 -0.99850 D30 1.11470 -0.00029 -0.01066 0.00288 -0.00778 1.10692 D31 1.10032 0.00022 -0.00673 0.00417 -0.00256 1.09776 D32 -3.09058 0.00019 -0.00608 0.00188 -0.00420 -3.09478 D33 -0.98259 -0.00007 -0.00828 0.00151 -0.00677 -0.98936 D34 -0.96777 0.00008 -0.00760 0.00375 -0.00384 -0.97161 D35 1.12451 0.00005 -0.00694 0.00146 -0.00548 1.11904 D36 -3.05068 -0.00021 -0.00915 0.00110 -0.00805 -3.05873 D37 1.88626 -0.00027 -0.03084 -0.01401 -0.04494 1.84131 D38 -0.19536 -0.00026 -0.03334 -0.01644 -0.04973 -0.24509 D39 -2.38237 -0.00062 -0.03272 -0.01345 -0.04613 -2.42850 Item Value Threshold Converged? Maximum Force 0.001658 0.000015 NO RMS Force 0.000413 0.000010 NO Maximum Displacement 0.047431 0.000060 NO RMS Displacement 0.010801 0.000040 NO Predicted change in Energy=-4.682906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.647707 -2.937158 -0.011722 2 6 0 -5.148772 -2.924570 -0.085613 3 1 0 -5.496899 -1.890512 -0.111138 4 1 0 -5.458845 -3.453265 -0.985953 5 1 0 -5.552198 -3.425546 0.794658 6 6 0 -3.052611 -2.229441 -1.261245 7 1 0 -3.387226 -1.189158 -1.204362 8 1 0 -1.969137 -2.288336 -1.129041 9 6 0 -3.182587 -2.200696 1.215545 10 1 0 -3.570359 -2.708455 2.098916 11 1 0 -2.092307 -2.200986 1.239504 12 1 0 -3.557493 -1.176903 1.184885 13 6 0 -3.154089 -4.362531 0.021253 14 1 0 -2.068698 -4.356278 0.128785 15 1 0 -3.609753 -4.871151 0.870779 16 1 0 -3.431100 -4.847017 -0.913530 17 8 0 -3.422498 -2.889142 -2.407415 18 1 0 -4.104438 -2.402391 -2.890196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.502935 0.000000 3 H 2.127173 1.091385 0.000000 4 H 2.120309 1.089162 1.791353 0.000000 5 H 2.125055 1.090233 1.783215 1.783272 0.000000 6 C 1.554448 2.501840 2.722528 2.713575 3.450411 7 H 2.132075 2.714092 2.477449 3.076603 3.699272 8 H 2.118246 3.406407 3.693169 3.681792 4.222818 9 C 1.504957 2.466351 2.685580 3.405417 2.700455 10 H 2.124401 2.703749 3.043834 3.692903 2.478506 11 H 2.127625 3.409030 3.675850 4.225451 3.697064 12 H 2.130376 2.683407 2.439305 3.675527 3.031091 13 C 1.508786 2.461282 3.408396 2.674533 2.688313 14 H 2.127654 3.403323 4.229672 3.681191 3.666664 15 H 2.126165 2.659406 3.661924 2.979428 2.422532 16 H 2.123143 2.707700 3.694899 2.461612 3.072059 17 O 2.406734 2.893447 3.251659 2.546664 3.882863 18 H 2.963138 3.037925 3.150259 2.562206 4.089133 6 7 8 9 10 6 C 0.000000 7 H 1.094253 0.000000 8 H 1.093098 1.795784 0.000000 9 C 2.480364 2.630786 2.641444 0.000000 10 H 3.433394 3.640528 3.627688 1.090198 0.000000 11 H 2.678944 2.945011 2.373354 1.090544 1.783467 12 H 2.710404 2.395337 3.018677 1.090710 1.783612 13 C 2.491019 3.409806 2.651334 2.469954 2.688109 14 H 2.724648 3.680549 2.422483 2.658633 2.975184 15 H 3.440140 4.232352 3.655385 2.726291 2.487394 16 H 2.667558 3.669665 2.954764 3.405544 3.696981 17 O 1.373218 2.082912 2.026688 3.695585 4.512375 18 H 1.946724 2.197354 2.770231 4.212789 5.026942 11 12 13 14 15 11 H 0.000000 12 H 1.788435 0.000000 13 C 2.698851 3.415406 0.000000 14 H 2.424776 3.666099 1.090723 0.000000 15 H 3.093281 3.707946 1.089962 1.786198 0.000000 16 H 3.664615 4.229545 1.088706 1.784205 1.793392 17 O 3.942460 3.981784 2.853305 3.227627 3.835359 18 H 4.598223 4.290367 3.636186 4.132331 4.525972 16 17 18 16 H 0.000000 17 O 2.462731 0.000000 18 H 3.215087 0.966977 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): 4.5523451 2.6794491 2.6723389 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 284.8632472315 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001602 0.004943 0.007016 Rot= 1.000000 -0.000255 0.000390 -0.000259 Ang= -0.06 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394696789 A.U. after 11 cycles NFock= 11 Conv=0.36D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000773197 0.000684580 0.000143334 2 6 -0.000963496 0.000129719 -0.000276020 3 1 0.000141224 -0.000022936 0.000036120 4 1 0.000160141 -0.000003844 0.000044844 5 1 0.000247052 0.000012671 -0.000002289 6 6 -0.000115273 -0.000301532 0.000829527 7 1 0.000106737 -0.000091609 -0.000065067 8 1 -0.000085556 0.000012071 0.000033633 9 6 -0.000281228 -0.000371731 -0.000324814 10 1 0.000068670 -0.000031861 -0.000002568 11 1 0.000048836 0.000082517 0.000060590 12 1 -0.000005439 0.000043345 -0.000056576 13 6 0.000527714 -0.000129717 -0.000165009 14 1 -0.000090885 0.000086389 0.000084627 15 1 -0.000118791 -0.000045417 -0.000034076 16 1 -0.000237552 0.000069247 0.000006708 17 8 -0.000209362 0.000194340 -0.000493650 18 1 0.000034013 -0.000316231 0.000180686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963496 RMS 0.000281319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722380 RMS 0.000143831 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -6.48D-05 DEPred=-4.68D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 4.0000D-01 3.0557D-01 Trust test= 1.38D+00 RLast= 1.02D-01 DXMaxT set to 3.06D-01 ITU= 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00314 0.00340 0.00363 0.00631 Eigenvalues --- 0.04411 0.04860 0.05076 0.05436 0.05752 Eigenvalues --- 0.05807 0.05822 0.05874 0.05890 0.06193 Eigenvalues --- 0.06441 0.10642 0.13331 0.13976 0.14360 Eigenvalues --- 0.14627 0.15301 0.15468 0.16019 0.16102 Eigenvalues --- 0.16154 0.16466 0.16702 0.17125 0.17354 Eigenvalues --- 0.25861 0.28738 0.30059 0.31917 0.33651 Eigenvalues --- 0.34007 0.34422 0.34638 0.34753 0.34794 Eigenvalues --- 0.34826 0.34842 0.34924 0.35082 0.35606 Eigenvalues --- 0.38373 0.49309 0.54079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.85113449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25162 -0.13409 0.03349 -0.65256 0.50153 Iteration 1 RMS(Cart)= 0.00693691 RMS(Int)= 0.00007371 Iteration 2 RMS(Cart)= 0.00007221 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84014 0.00042 0.00182 0.00048 0.00231 2.84244 R2 2.93748 -0.00072 0.00045 -0.00175 -0.00130 2.93618 R3 2.84396 -0.00045 -0.00112 -0.00073 -0.00185 2.84210 R4 2.85119 0.00004 0.00017 0.00049 0.00066 2.85185 R5 2.06242 -0.00007 -0.00047 0.00020 -0.00027 2.06215 R6 2.05822 -0.00008 -0.00049 0.00015 -0.00034 2.05788 R7 2.06024 -0.00010 -0.00010 -0.00021 -0.00031 2.05993 R8 2.06784 -0.00012 -0.00023 -0.00007 -0.00030 2.06753 R9 2.06566 -0.00008 -0.00015 -0.00037 -0.00051 2.06514 R10 2.59501 0.00037 -0.00002 0.00047 0.00044 2.59545 R11 2.06018 -0.00001 -0.00017 0.00014 -0.00003 2.06014 R12 2.06083 0.00005 0.00005 0.00022 0.00027 2.06110 R13 2.06114 0.00004 0.00016 -0.00004 0.00012 2.06126 R14 2.06117 -0.00008 -0.00037 -0.00004 -0.00041 2.06076 R15 2.05973 0.00004 0.00021 0.00000 0.00022 2.05995 R16 2.05736 0.00002 0.00024 -0.00018 0.00006 2.05742 R17 1.82732 -0.00027 -0.00060 0.00014 -0.00046 1.82686 A1 1.91668 -0.00007 -0.00049 -0.00024 -0.00073 1.91594 A2 1.92268 -0.00006 -0.00034 0.00022 -0.00012 1.92256 A3 1.91319 0.00008 0.00015 -0.00004 0.00011 1.91330 A4 1.89062 0.00015 0.00035 0.00095 0.00130 1.89192 A5 1.89910 -0.00013 -0.00091 -0.00079 -0.00170 1.89740 A6 1.92130 0.00003 0.00122 -0.00009 0.00113 1.92243 A7 1.90463 -0.00010 -0.00110 0.00017 -0.00092 1.90370 A8 1.89749 -0.00013 0.00005 -0.00086 -0.00081 1.89668 A9 1.90290 -0.00029 -0.00250 0.00039 -0.00211 1.90079 A10 1.92813 0.00015 0.00143 0.00050 0.00193 1.93006 A11 1.91370 0.00017 0.00111 -0.00009 0.00102 1.91473 A12 1.91669 0.00019 0.00091 -0.00011 0.00079 1.91749 A13 1.84832 0.00007 0.00118 -0.00063 0.00056 1.84888 A14 1.83145 0.00006 -0.00089 0.00140 0.00050 1.83195 A15 1.92740 -0.00016 0.00087 0.00111 0.00198 1.92937 A16 1.92627 -0.00004 -0.00048 0.00017 -0.00030 1.92597 A17 2.00174 0.00001 0.00010 -0.00040 -0.00031 2.00143 A18 1.91989 0.00006 -0.00077 -0.00142 -0.00220 1.91770 A19 1.89962 0.00001 0.00007 0.00055 0.00062 1.90024 A20 1.90368 0.00014 0.00034 0.00061 0.00095 1.90463 A21 1.90729 -0.00009 0.00029 -0.00076 -0.00047 1.90682 A22 1.91525 -0.00006 -0.00074 -0.00005 -0.00079 1.91445 A23 1.91526 0.00005 0.00057 0.00001 0.00057 1.91583 A24 1.92251 -0.00005 -0.00053 -0.00033 -0.00086 1.92166 A25 1.89896 -0.00005 -0.00036 0.00021 -0.00015 1.89881 A26 1.89769 0.00001 0.00018 -0.00040 -0.00023 1.89746 A27 1.89484 -0.00023 -0.00081 -0.00084 -0.00165 1.89318 A28 1.91968 0.00006 0.00055 0.00024 0.00080 1.92047 A29 1.91814 0.00021 0.00229 0.00038 0.00267 1.92080 A30 1.93391 0.00000 -0.00188 0.00039 -0.00149 1.93242 A31 1.94427 0.00018 0.00063 0.00004 0.00067 1.94494 D1 -1.05404 -0.00011 0.00340 -0.00011 0.00328 -1.05076 D2 1.05008 -0.00006 0.00451 0.00008 0.00459 1.05467 D3 3.13931 -0.00009 0.00418 -0.00033 0.00384 -3.14004 D4 1.02692 -0.00001 0.00331 0.00104 0.00435 1.03127 D5 3.13104 0.00004 0.00443 0.00124 0.00566 3.13670 D6 -1.06292 0.00002 0.00409 0.00082 0.00491 -1.05801 D7 -3.13957 0.00005 0.00471 0.00104 0.00575 -3.13381 D8 -1.03545 0.00009 0.00583 0.00123 0.00706 -1.02839 D9 1.05378 0.00007 0.00549 0.00082 0.00631 1.06009 D10 1.10829 -0.00002 0.00514 0.00016 0.00531 1.11360 D11 -3.13675 -0.00001 0.00474 0.00071 0.00544 -3.13131 D12 -1.06856 0.00002 0.00374 0.00039 0.00413 -1.06443 D13 -0.99222 0.00001 0.00563 -0.00054 0.00510 -0.98711 D14 1.04592 0.00001 0.00523 0.00001 0.00523 1.05116 D15 3.11411 0.00004 0.00423 -0.00031 0.00392 3.11803 D16 -3.08077 -0.00004 0.00448 -0.00053 0.00396 -3.07681 D17 -1.04263 -0.00003 0.00408 0.00002 0.00409 -1.03854 D18 1.02556 0.00000 0.00308 -0.00029 0.00278 1.02834 D19 1.07480 0.00005 0.00841 -0.00022 0.00819 1.08299 D20 -3.11919 0.00007 0.00776 0.00040 0.00816 -3.11103 D21 -1.01655 0.00004 0.00751 -0.00010 0.00741 -1.00915 D22 -3.11162 0.00003 0.00783 0.00020 0.00803 -3.10359 D23 -1.02243 0.00004 0.00718 0.00082 0.00799 -1.01443 D24 1.08021 0.00001 0.00692 0.00032 0.00724 1.08745 D25 -1.03706 -0.00003 0.00765 -0.00024 0.00741 -1.02965 D26 1.05214 -0.00002 0.00700 0.00037 0.00737 1.05951 D27 -3.12841 -0.00004 0.00674 -0.00013 0.00662 -3.12179 D28 -3.08914 -0.00002 0.00285 0.00354 0.00639 -3.08276 D29 -0.99850 0.00003 0.00341 0.00372 0.00713 -0.99137 D30 1.10692 -0.00010 0.00077 0.00345 0.00422 1.11115 D31 1.09776 0.00010 0.00390 0.00435 0.00825 1.10601 D32 -3.09478 0.00014 0.00446 0.00453 0.00899 -3.08579 D33 -0.98936 0.00001 0.00182 0.00426 0.00608 -0.98327 D34 -0.97161 -0.00002 0.00330 0.00372 0.00703 -0.96458 D35 1.11904 0.00003 0.00387 0.00390 0.00777 1.12681 D36 -3.05873 -0.00010 0.00122 0.00364 0.00486 -3.05386 D37 1.84131 -0.00014 -0.02954 -0.00165 -0.03122 1.81010 D38 -0.24509 -0.00012 -0.03182 -0.00138 -0.03319 -0.27828 D39 -2.42850 -0.00012 -0.03064 -0.00013 -0.03076 -2.45926 Item Value Threshold Converged? Maximum Force 0.000722 0.000015 NO RMS Force 0.000144 0.000010 NO Maximum Displacement 0.031983 0.000060 NO RMS Displacement 0.006929 0.000040 NO Predicted change in Energy=-1.120235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646269 -2.936259 -0.011595 2 6 0 -5.148415 -2.922971 -0.088164 3 1 0 -5.494801 -1.888610 -0.118575 4 1 0 -5.456462 -3.456455 -0.986157 5 1 0 -5.551494 -3.419778 0.794420 6 6 0 -3.049964 -2.230107 -1.260568 7 1 0 -3.379561 -1.188451 -1.202622 8 1 0 -1.966784 -2.293776 -1.130431 9 6 0 -3.183439 -2.200635 1.215837 10 1 0 -3.565785 -2.712713 2.099060 11 1 0 -2.093007 -2.193613 1.238360 12 1 0 -3.564432 -1.178947 1.187881 13 6 0 -3.152986 -4.362146 0.020058 14 1 0 -2.068683 -4.356291 0.136043 15 1 0 -3.616073 -4.873835 0.863855 16 1 0 -3.425488 -4.842334 -0.918301 17 8 0 -3.421711 -2.886081 -2.408555 18 1 0 -4.121362 -2.410535 -2.876438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504155 0.000000 3 H 2.127460 1.091243 0.000000 4 H 2.120654 1.088985 1.792290 0.000000 5 H 2.124461 1.090067 1.783606 1.783489 0.000000 6 C 1.553758 2.501617 2.719926 2.714859 3.449051 7 H 2.131786 2.716509 2.477826 3.082890 3.699229 8 H 2.117841 3.406609 3.692549 3.681099 4.221739 9 C 1.503976 2.466439 2.687083 3.404775 2.696589 10 H 2.123985 2.707928 3.052565 3.694100 2.478925 11 H 2.127565 3.409861 3.675120 4.225645 3.696174 12 H 2.129222 2.679350 2.436550 3.673317 3.020688 13 C 1.509133 2.462655 3.409061 2.671843 2.690824 14 H 2.127690 3.404325 4.229961 3.680501 3.666128 15 H 2.126387 2.657119 3.661469 2.969603 2.421767 16 H 2.122259 2.709531 3.694063 2.459699 3.078470 17 O 2.407979 2.892591 3.246023 2.547304 3.883280 18 H 2.951173 3.015277 3.124828 2.539606 4.066823 6 7 8 9 10 6 C 0.000000 7 H 1.094092 0.000000 8 H 1.092826 1.795241 0.000000 9 C 2.480175 2.629055 2.644598 0.000000 10 H 3.433086 3.641313 3.627937 1.090181 0.000000 11 H 2.676143 2.936659 2.374265 1.090687 1.783072 12 H 2.713764 2.397660 3.028183 1.090773 1.784009 13 C 2.489218 3.408610 2.647424 2.470414 2.685755 14 H 2.726554 3.680440 2.422460 2.656217 2.965821 15 H 3.438452 4.231822 3.654318 2.730761 2.489720 16 H 2.661184 3.665216 2.944141 3.404660 3.695867 17 O 1.373453 2.082786 2.025151 3.696327 4.513248 18 H 1.947173 2.201231 2.775676 4.203626 5.015531 11 12 13 14 15 11 H 0.000000 12 H 1.788068 0.000000 13 C 2.703766 3.415532 0.000000 14 H 2.427523 3.665944 1.090505 0.000000 15 H 3.105410 3.709428 1.090078 1.786611 0.000000 16 H 3.666390 4.227968 1.088740 1.785722 1.792595 17 O 3.942709 3.983595 2.854670 3.235303 3.833746 18 H 4.592694 4.283184 3.624392 4.132130 4.506989 16 17 18 16 H 0.000000 17 O 2.459227 0.000000 18 H 3.198779 0.966732 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): 4.5522164 2.6798168 2.6730877 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 284.8852808576 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= 0.001408 0.000252 0.003820 Rot= 1.000000 -0.000200 0.000175 0.000050 Ang= -0.03 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=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394707330 A.U. after 10 cycles NFock= 10 Conv=0.98D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000282326 0.000161945 -0.000166608 2 6 -0.000047932 -0.000008978 0.000008476 3 1 0.000011333 0.000003492 0.000002463 4 1 -0.000010461 -0.000008699 0.000005199 5 1 0.000013149 0.000001387 0.000002270 6 6 -0.000150911 -0.000140563 0.000277811 7 1 0.000007307 0.000039586 -0.000024662 8 1 -0.000004335 0.000008769 -0.000043477 9 6 -0.000069272 -0.000060924 -0.000083946 10 1 -0.000013511 -0.000008278 -0.000001427 11 1 -0.000002282 0.000010064 -0.000012568 12 1 0.000008375 0.000016393 0.000026908 13 6 -0.000117851 -0.000048234 0.000052364 14 1 0.000010013 0.000005003 -0.000002250 15 1 0.000027447 0.000002487 0.000006366 16 1 0.000020158 0.000014449 -0.000007799 17 8 0.000047644 -0.000011698 0.000000762 18 1 -0.000011196 0.000023800 -0.000039882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282326 RMS 0.000074907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216588 RMS 0.000032006 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= -1.05D-05 DEPred=-1.12D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.1390D-01 2.0030D-01 Trust test= 9.41D-01 RLast= 6.68D-02 DXMaxT set to 3.06D-01 ITU= 1 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00313 0.00338 0.00382 0.00630 Eigenvalues --- 0.04437 0.04945 0.05046 0.05482 0.05769 Eigenvalues --- 0.05820 0.05844 0.05882 0.05902 0.06180 Eigenvalues --- 0.06436 0.10381 0.13212 0.14036 0.14420 Eigenvalues --- 0.14702 0.15228 0.15450 0.16023 0.16103 Eigenvalues --- 0.16154 0.16403 0.16698 0.17141 0.17372 Eigenvalues --- 0.24981 0.28739 0.30336 0.31837 0.33670 Eigenvalues --- 0.34006 0.34434 0.34698 0.34752 0.34795 Eigenvalues --- 0.34827 0.34842 0.34926 0.35083 0.35616 Eigenvalues --- 0.38996 0.49302 0.54268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.08520196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03078 -0.03527 0.01296 -0.01758 0.00911 Iteration 1 RMS(Cart)= 0.00069783 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84244 0.00003 0.00016 0.00008 0.00025 2.84269 R2 2.93618 -0.00022 -0.00052 -0.00076 -0.00128 2.93490 R3 2.84210 -0.00010 -0.00006 -0.00028 -0.00034 2.84176 R4 2.85185 0.00001 0.00017 0.00002 0.00019 2.85204 R5 2.06215 0.00000 -0.00002 0.00000 -0.00001 2.06214 R6 2.05788 0.00000 -0.00004 0.00002 -0.00002 2.05786 R7 2.05993 0.00000 -0.00002 0.00000 -0.00002 2.05991 R8 2.06753 0.00003 0.00000 0.00008 0.00008 2.06761 R9 2.06514 -0.00001 0.00006 -0.00003 0.00003 2.06518 R10 2.59545 0.00002 0.00030 0.00001 0.00031 2.59576 R11 2.06014 0.00001 -0.00001 0.00003 0.00002 2.06016 R12 2.06110 0.00000 0.00000 -0.00001 -0.00001 2.06109 R13 2.06126 0.00001 0.00001 0.00002 0.00003 2.06129 R14 2.06076 0.00001 -0.00002 0.00004 0.00002 2.06078 R15 2.05995 -0.00001 0.00000 -0.00003 -0.00003 2.05992 R16 2.05742 0.00000 -0.00001 -0.00002 -0.00002 2.05740 R17 1.82686 0.00004 -0.00002 0.00006 0.00004 1.82690 A1 1.91594 0.00001 0.00003 0.00009 0.00012 1.91607 A2 1.92256 -0.00001 -0.00001 -0.00028 -0.00030 1.92226 A3 1.91330 -0.00002 -0.00003 -0.00033 -0.00035 1.91294 A4 1.89192 0.00000 0.00010 0.00018 0.00028 1.89220 A5 1.89740 0.00002 -0.00005 0.00043 0.00038 1.89778 A6 1.92243 0.00000 -0.00004 -0.00007 -0.00012 1.92231 A7 1.90370 -0.00002 -0.00007 -0.00007 -0.00015 1.90356 A8 1.89668 0.00002 -0.00008 0.00016 0.00008 1.89676 A9 1.90079 -0.00002 -0.00013 -0.00013 -0.00026 1.90053 A10 1.93006 0.00000 0.00004 0.00003 0.00007 1.93013 A11 1.91473 0.00001 0.00006 -0.00001 0.00005 1.91477 A12 1.91749 0.00000 0.00018 0.00002 0.00020 1.91768 A13 1.84888 0.00002 0.00019 0.00033 0.00052 1.84940 A14 1.83195 0.00001 0.00018 0.00010 0.00028 1.83223 A15 1.92937 0.00007 -0.00052 0.00019 -0.00032 1.92905 A16 1.92597 -0.00001 -0.00007 -0.00013 -0.00020 1.92577 A17 2.00143 -0.00003 -0.00015 -0.00003 -0.00018 2.00125 A18 1.91770 -0.00005 0.00038 -0.00042 -0.00004 1.91766 A19 1.90024 -0.00002 -0.00003 -0.00014 -0.00017 1.90007 A20 1.90463 -0.00001 0.00003 -0.00010 -0.00007 1.90456 A21 1.90682 0.00005 -0.00005 0.00039 0.00034 1.90716 A22 1.91445 0.00002 -0.00003 0.00006 0.00003 1.91448 A23 1.91583 -0.00001 0.00005 -0.00010 -0.00005 1.91579 A24 1.92166 -0.00002 0.00002 -0.00010 -0.00008 1.92158 A25 1.89881 -0.00002 -0.00006 -0.00018 -0.00025 1.89857 A26 1.89746 0.00002 -0.00010 0.00018 0.00009 1.89755 A27 1.89318 -0.00001 -0.00012 0.00004 -0.00008 1.89310 A28 1.92047 -0.00001 0.00008 -0.00014 -0.00006 1.92042 A29 1.92080 0.00000 0.00019 -0.00020 -0.00001 1.92080 A30 1.93242 0.00001 0.00000 0.00030 0.00030 1.93272 A31 1.94494 0.00002 -0.00009 0.00005 -0.00004 1.94491 D1 -1.05076 0.00000 -0.00030 0.00058 0.00027 -1.05048 D2 1.05467 0.00001 -0.00034 0.00067 0.00032 1.05499 D3 -3.14004 0.00001 -0.00025 0.00071 0.00046 -3.13958 D4 1.03127 0.00000 -0.00016 0.00068 0.00051 1.03179 D5 3.13670 0.00001 -0.00020 0.00076 0.00056 3.13726 D6 -1.05801 0.00001 -0.00011 0.00081 0.00070 -1.05731 D7 -3.13381 -0.00002 -0.00024 0.00019 -0.00005 -3.13386 D8 -1.02839 -0.00001 -0.00028 0.00028 0.00000 -1.02839 D9 1.06009 -0.00001 -0.00019 0.00032 0.00013 1.06023 D10 1.11360 0.00000 -0.00047 -0.00014 -0.00062 1.11298 D11 -3.13131 0.00000 -0.00039 -0.00010 -0.00049 -3.13180 D12 -1.06443 -0.00002 -0.00010 -0.00044 -0.00054 -1.06497 D13 -0.98711 0.00001 -0.00054 0.00004 -0.00050 -0.98762 D14 1.05116 0.00001 -0.00046 0.00008 -0.00038 1.05078 D15 3.11803 -0.00001 -0.00017 -0.00025 -0.00042 3.11761 D16 -3.07681 0.00000 -0.00052 -0.00023 -0.00074 -3.07755 D17 -1.03854 0.00000 -0.00044 -0.00018 -0.00062 -1.03915 D18 1.02834 -0.00002 -0.00015 -0.00052 -0.00067 1.02767 D19 1.08299 -0.00001 -0.00010 0.00047 0.00037 1.08336 D20 -3.11103 -0.00001 -0.00013 0.00040 0.00026 -3.11076 D21 -1.00915 -0.00001 -0.00011 0.00044 0.00033 -1.00882 D22 -3.10359 -0.00001 0.00000 0.00052 0.00052 -3.10308 D23 -1.01443 -0.00001 -0.00003 0.00044 0.00041 -1.01402 D24 1.08745 -0.00001 -0.00001 0.00049 0.00048 1.08793 D25 -1.02965 0.00002 -0.00003 0.00111 0.00108 -1.02857 D26 1.05951 0.00002 -0.00006 0.00103 0.00098 1.06049 D27 -3.12179 0.00002 -0.00004 0.00108 0.00104 -3.12075 D28 -3.08276 0.00001 0.00005 -0.00032 -0.00027 -3.08302 D29 -0.99137 0.00000 0.00006 -0.00049 -0.00043 -0.99180 D30 1.11115 0.00003 -0.00007 0.00000 -0.00007 1.11107 D31 1.10601 0.00000 0.00006 -0.00050 -0.00044 1.10557 D32 -3.08579 -0.00001 0.00006 -0.00066 -0.00060 -3.08639 D33 -0.98327 0.00001 -0.00007 -0.00017 -0.00024 -0.98352 D34 -0.96458 -0.00002 -0.00001 -0.00093 -0.00094 -0.96552 D35 1.12681 -0.00003 -0.00001 -0.00110 -0.00110 1.12570 D36 -3.05386 0.00000 -0.00014 -0.00061 -0.00074 -3.05461 D37 1.81010 0.00002 0.00375 -0.00006 0.00370 1.81379 D38 -0.27828 -0.00003 0.00399 -0.00061 0.00338 -0.27490 D39 -2.45926 0.00005 0.00389 -0.00007 0.00382 -2.45543 Item Value Threshold Converged? Maximum Force 0.000217 0.000015 NO RMS Force 0.000032 0.000010 NO Maximum Displacement 0.003564 0.000060 NO RMS Displacement 0.000698 0.000040 NO Predicted change in Energy=-3.353779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646110 -2.936074 -0.011804 2 6 0 -5.148407 -2.922900 -0.087999 3 1 0 -5.494714 -1.888523 -0.118529 4 1 0 -5.456729 -3.456613 -0.985748 5 1 0 -5.550967 -3.419427 0.794966 6 6 0 -3.050260 -2.230130 -1.260272 7 1 0 -3.380139 -1.188483 -1.203030 8 1 0 -1.967005 -2.293187 -1.130302 9 6 0 -3.183521 -2.200788 1.215698 10 1 0 -3.565514 -2.713571 2.098677 11 1 0 -2.093091 -2.193308 1.238019 12 1 0 -3.564888 -1.179201 1.188531 13 6 0 -3.153200 -4.362192 0.020067 14 1 0 -2.068826 -4.356352 0.135505 15 1 0 -3.615830 -4.873493 0.864332 16 1 0 -3.426179 -4.842465 -0.918094 17 8 0 -3.421862 -2.886805 -2.408101 18 1 0 -4.119476 -2.410026 -2.877809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504286 0.000000 3 H 2.127461 1.091236 0.000000 4 H 2.120818 1.088974 1.792322 0.000000 5 H 2.124379 1.090056 1.783622 1.783593 0.000000 6 C 1.553083 2.501275 2.719491 2.714907 3.448473 7 H 2.131627 2.716297 2.477424 3.082832 3.698864 8 H 2.117483 3.406501 3.692177 3.681390 4.221357 9 C 1.503794 2.466141 2.686873 3.404547 2.695718 10 H 2.123707 2.707567 3.052625 3.693573 2.477885 11 H 2.127352 3.409631 3.674800 4.225534 3.695479 12 H 2.129320 2.679095 2.436345 3.673304 3.019606 13 C 1.509235 2.462538 3.408950 2.671701 2.690457 14 H 2.127608 3.404197 4.229826 3.680302 3.665790 15 H 2.126529 2.657168 3.661458 2.969723 2.421544 16 H 2.122277 2.709217 3.693768 2.459329 3.078041 17 O 2.407271 2.892253 3.245831 2.547244 3.882835 18 H 2.952082 3.017412 3.126799 2.542339 4.069070 6 7 8 9 10 6 C 0.000000 7 H 1.094132 0.000000 8 H 1.092844 1.795162 0.000000 9 C 2.479727 2.629386 2.644270 0.000000 10 H 3.432454 3.641638 3.627432 1.090191 0.000000 11 H 2.675628 2.936816 2.373777 1.090684 1.783097 12 H 2.714024 2.398704 3.028395 1.090789 1.784001 13 C 2.489087 3.408797 2.647865 2.470247 2.684879 14 H 2.726211 3.680573 2.422661 2.656279 2.965274 15 H 3.438195 4.231884 3.654473 2.730147 2.488253 16 H 2.661334 3.665365 2.945003 3.404469 3.694931 17 O 1.373617 2.082843 2.025281 3.695855 4.512393 18 H 1.947310 2.200835 2.774989 4.204355 5.016416 11 12 13 14 15 11 H 0.000000 12 H 1.788029 0.000000 13 C 2.703941 3.415586 0.000000 14 H 2.427939 3.666246 1.090516 0.000000 15 H 3.105119 3.708841 1.090064 1.786573 0.000000 16 H 3.666604 4.228075 1.088727 1.785716 1.792756 17 O 3.942177 3.983984 2.853935 3.234224 3.833193 18 H 4.592739 4.284580 3.625235 4.131999 4.508431 16 17 18 16 H 0.000000 17 O 2.458606 0.000000 18 H 3.199673 0.966752 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): 4.5528429 2.6803386 2.6737547 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 284.9038516000 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= 0.000065 -0.000311 -0.000452 Rot= 1.000000 0.000038 -0.000012 0.000014 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707741 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071336 0.000049707 -0.000070531 2 6 -0.000022091 0.000010768 0.000009420 3 1 -0.000000987 0.000001298 -0.000001277 4 1 -0.000004002 -0.000004624 0.000002575 5 1 -0.000005089 -0.000001979 -0.000005562 6 6 -0.000069957 -0.000109050 0.000102353 7 1 0.000005788 0.000008136 0.000000588 8 1 0.000003457 0.000011165 -0.000021258 9 6 -0.000008731 -0.000027967 0.000003521 10 1 0.000000271 0.000009917 0.000003222 11 1 0.000004043 0.000011052 0.000003493 12 1 0.000002844 0.000002475 0.000001770 13 6 -0.000031802 0.000012044 0.000013794 14 1 0.000009525 -0.000011658 -0.000004684 15 1 0.000006013 0.000009126 -0.000002455 16 1 0.000015084 0.000000893 0.000000920 17 8 0.000027045 0.000031142 -0.000023124 18 1 -0.000002748 -0.000002446 -0.000012765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109050 RMS 0.000029438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084174 RMS 0.000015378 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 DE= -4.11D-07 DEPred=-3.35D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.43D-03 DXMaxT set to 3.06D-01 ITU= 0 1 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00318 0.00339 0.00378 0.00626 Eigenvalues --- 0.04407 0.04909 0.05054 0.05485 0.05775 Eigenvalues --- 0.05802 0.05833 0.05882 0.05903 0.06220 Eigenvalues --- 0.06486 0.09282 0.13048 0.14121 0.14416 Eigenvalues --- 0.14696 0.15172 0.15434 0.15922 0.16093 Eigenvalues --- 0.16157 0.16692 0.16947 0.17129 0.17436 Eigenvalues --- 0.22092 0.28721 0.29829 0.32056 0.33691 Eigenvalues --- 0.34150 0.34428 0.34655 0.34751 0.34797 Eigenvalues --- 0.34825 0.34862 0.34927 0.35115 0.35632 Eigenvalues --- 0.39316 0.49590 0.54147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.31563583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30853 -0.27369 -0.05828 0.01701 0.00642 Iteration 1 RMS(Cart)= 0.00016556 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84269 0.00003 0.00005 0.00012 0.00017 2.84286 R2 2.93490 -0.00008 -0.00029 -0.00030 -0.00059 2.93431 R3 2.84176 0.00001 -0.00012 0.00010 -0.00002 2.84174 R4 2.85204 -0.00001 -0.00002 0.00003 0.00001 2.85205 R5 2.06214 0.00000 0.00001 -0.00001 -0.00001 2.06213 R6 2.05786 0.00000 0.00001 -0.00001 -0.00001 2.05786 R7 2.05991 0.00000 -0.00001 0.00001 0.00000 2.05990 R8 2.06761 0.00001 0.00004 0.00000 0.00003 2.06764 R9 2.06518 0.00000 -0.00003 0.00004 0.00002 2.06520 R10 2.59576 0.00001 -0.00001 0.00008 0.00007 2.59583 R11 2.06016 0.00000 0.00001 -0.00002 -0.00001 2.06015 R12 2.06109 0.00000 0.00000 0.00001 0.00001 2.06111 R13 2.06129 0.00000 0.00002 0.00000 0.00001 2.06131 R14 2.06078 0.00001 0.00001 0.00002 0.00002 2.06080 R15 2.05992 -0.00001 0.00000 -0.00003 -0.00003 2.05989 R16 2.05740 0.00000 -0.00001 0.00000 -0.00001 2.05739 R17 1.82690 0.00001 0.00003 -0.00002 0.00001 1.82691 A1 1.91607 0.00000 -0.00003 0.00006 0.00002 1.91609 A2 1.92226 0.00000 -0.00010 0.00002 -0.00009 1.92217 A3 1.91294 0.00000 -0.00006 0.00004 -0.00002 1.91293 A4 1.89220 0.00000 0.00007 -0.00004 0.00003 1.89224 A5 1.89778 0.00000 0.00010 -0.00002 0.00008 1.89786 A6 1.92231 0.00000 0.00002 -0.00005 -0.00003 1.92229 A7 1.90356 0.00000 -0.00001 -0.00002 -0.00003 1.90352 A8 1.89676 0.00000 0.00006 -0.00005 0.00001 1.89677 A9 1.90053 0.00001 -0.00009 0.00010 0.00001 1.90055 A10 1.93013 0.00000 0.00005 -0.00001 0.00004 1.93017 A11 1.91477 0.00000 0.00001 0.00002 0.00003 1.91480 A12 1.91768 -0.00001 -0.00003 -0.00003 -0.00005 1.91763 A13 1.84940 -0.00002 0.00003 -0.00004 -0.00001 1.84939 A14 1.83223 0.00001 0.00006 0.00017 0.00023 1.83245 A15 1.92905 0.00008 0.00012 0.00014 0.00026 1.92931 A16 1.92577 0.00000 -0.00004 -0.00015 -0.00019 1.92558 A17 2.00125 -0.00002 0.00001 -0.00011 -0.00011 2.00115 A18 1.91766 -0.00004 -0.00017 0.00002 -0.00014 1.91752 A19 1.90007 0.00001 -0.00002 0.00010 0.00008 1.90015 A20 1.90456 0.00001 0.00003 0.00007 0.00010 1.90466 A21 1.90716 0.00000 0.00005 -0.00004 0.00000 1.90716 A22 1.91448 -0.00001 0.00004 -0.00002 0.00002 1.91450 A23 1.91579 -0.00001 -0.00003 -0.00003 -0.00006 1.91573 A24 1.92158 -0.00001 -0.00006 -0.00007 -0.00013 1.92144 A25 1.89857 0.00001 -0.00002 0.00005 0.00004 1.89860 A26 1.89755 -0.00001 0.00006 -0.00009 -0.00003 1.89752 A27 1.89310 0.00001 -0.00002 0.00005 0.00002 1.89312 A28 1.92042 0.00000 -0.00002 0.00001 -0.00001 1.92041 A29 1.92080 -0.00001 -0.00007 -0.00004 -0.00011 1.92069 A30 1.93272 0.00000 0.00007 0.00002 0.00009 1.93281 A31 1.94491 0.00002 0.00011 -0.00001 0.00010 1.94500 D1 -1.05048 0.00000 0.00034 -0.00013 0.00021 -1.05027 D2 1.05499 0.00000 0.00043 -0.00019 0.00024 1.05524 D3 -3.13958 0.00000 0.00039 -0.00020 0.00019 -3.13939 D4 1.03179 0.00000 0.00034 -0.00013 0.00021 1.03200 D5 3.13726 0.00000 0.00043 -0.00019 0.00024 3.13751 D6 -1.05731 0.00000 0.00039 -0.00020 0.00019 -1.05712 D7 -3.13386 0.00000 0.00027 -0.00016 0.00011 -3.13375 D8 -1.02839 0.00000 0.00036 -0.00022 0.00014 -1.02824 D9 1.06023 0.00000 0.00032 -0.00023 0.00009 1.06031 D10 1.11298 0.00000 -0.00011 -0.00008 -0.00020 1.11278 D11 -3.13180 -0.00001 -0.00012 -0.00020 -0.00032 -3.13212 D12 -1.06497 0.00000 -0.00022 -0.00001 -0.00022 -1.06520 D13 -0.98762 0.00001 -0.00001 -0.00012 -0.00013 -0.98774 D14 1.05078 0.00000 -0.00001 -0.00023 -0.00024 1.05054 D15 3.11761 0.00000 -0.00011 -0.00004 -0.00015 3.11746 D16 -3.07755 0.00001 -0.00014 -0.00002 -0.00016 -3.07771 D17 -1.03915 0.00000 -0.00014 -0.00013 -0.00027 -1.03943 D18 1.02767 0.00000 -0.00024 0.00006 -0.00018 1.02749 D19 1.08336 0.00000 0.00033 -0.00037 -0.00005 1.08332 D20 -3.11076 0.00000 0.00038 -0.00029 0.00008 -3.11068 D21 -1.00882 0.00000 0.00035 -0.00037 -0.00002 -1.00884 D22 -3.10308 0.00000 0.00027 -0.00032 -0.00005 -3.10313 D23 -1.01402 0.00000 0.00032 -0.00024 0.00008 -1.01394 D24 1.08793 0.00000 0.00029 -0.00031 -0.00003 1.08790 D25 -1.02857 0.00000 0.00045 -0.00040 0.00005 -1.02852 D26 1.06049 0.00001 0.00050 -0.00032 0.00018 1.06067 D27 -3.12075 0.00000 0.00047 -0.00039 0.00007 -3.12068 D28 -3.08302 0.00000 0.00004 0.00017 0.00021 -3.08281 D29 -0.99180 0.00000 0.00005 0.00016 0.00021 -0.99159 D30 1.11107 0.00001 0.00015 0.00016 0.00031 1.11139 D31 1.10557 0.00000 0.00006 0.00009 0.00015 1.10572 D32 -3.08639 0.00000 0.00006 0.00008 0.00014 -3.08624 D33 -0.98352 0.00000 0.00017 0.00008 0.00025 -0.98327 D34 -0.96552 0.00000 -0.00011 0.00018 0.00008 -0.96544 D35 1.12570 0.00000 -0.00010 0.00017 0.00007 1.12578 D36 -3.05461 0.00000 0.00000 0.00017 0.00018 -3.05443 D37 1.81379 0.00000 0.00000 0.00013 0.00012 1.81392 D38 -0.27490 -0.00002 -0.00013 0.00015 0.00002 -0.27488 D39 -2.45543 0.00003 0.00005 0.00042 0.00047 -2.45496 Item Value Threshold Converged? Maximum Force 0.000084 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000501 0.000060 NO RMS Displacement 0.000166 0.000040 NO Predicted change in Energy=-5.281164D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646062 -2.936077 -0.011880 2 6 0 -5.148458 -2.922853 -0.087945 3 1 0 -5.494692 -1.888459 -0.118611 4 1 0 -5.456893 -3.456726 -0.985556 5 1 0 -5.550968 -3.419236 0.795121 6 6 0 -3.050390 -2.230244 -1.260104 7 1 0 -3.380404 -1.188619 -1.202892 8 1 0 -1.967089 -2.292940 -1.130264 9 6 0 -3.183469 -2.200844 1.215639 10 1 0 -3.565438 -2.713581 2.098646 11 1 0 -2.093033 -2.193220 1.237988 12 1 0 -3.564835 -1.179247 1.188512 13 6 0 -3.153222 -4.362226 0.020021 14 1 0 -2.068847 -4.356479 0.135581 15 1 0 -3.615974 -4.873482 0.864224 16 1 0 -3.426019 -4.842459 -0.918207 17 8 0 -3.421697 -2.886797 -2.408144 18 1 0 -4.119227 -2.410051 -2.878022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504378 0.000000 3 H 2.127516 1.091233 0.000000 4 H 2.120903 1.088971 1.792340 0.000000 5 H 2.124466 1.090053 1.783635 1.783555 0.000000 6 C 1.552768 2.501110 2.719270 2.714939 3.448266 7 H 2.131360 2.716006 2.477025 3.082751 3.698521 8 H 2.117395 3.406513 3.692022 3.681585 4.221355 9 C 1.503784 2.466133 2.686924 3.404550 2.695620 10 H 2.123752 2.707568 3.052716 3.693530 2.477792 11 H 2.127418 3.409704 3.674850 4.225653 3.695478 12 H 2.129317 2.679060 2.436370 3.673332 3.019442 13 C 1.509242 2.462605 3.408992 2.671707 2.690576 14 H 2.127649 3.404299 4.229911 3.680402 3.665867 15 H 2.126500 2.657083 3.661408 2.969490 2.421530 16 H 2.122296 2.709432 3.693897 2.459521 3.078387 17 O 2.407249 2.892460 3.245912 2.547665 3.883065 18 H 2.952179 3.017750 3.127029 2.542894 4.069437 6 7 8 9 10 6 C 0.000000 7 H 1.094150 0.000000 8 H 1.092854 1.795066 0.000000 9 C 2.479491 2.629197 2.644111 0.000000 10 H 3.432213 3.641414 3.627329 1.090184 0.000000 11 H 2.675512 2.936740 2.373694 1.090691 1.783111 12 H 2.713847 2.398523 3.028173 1.090796 1.783964 13 C 2.488904 3.408653 2.648020 2.470221 2.684890 14 H 2.726213 3.680629 2.422996 2.656251 2.965218 15 H 3.437930 4.231629 3.654587 2.730119 2.488277 16 H 2.661139 3.665198 2.945079 3.404447 3.694991 17 O 1.373655 2.082822 2.025223 3.695820 4.512407 18 H 1.947409 2.200868 2.774900 4.204459 5.016576 11 12 13 14 15 11 H 0.000000 12 H 1.787957 0.000000 13 C 2.704076 3.415576 0.000000 14 H 2.428080 3.666258 1.090529 0.000000 15 H 3.105294 3.708794 1.090047 1.786565 0.000000 16 H 3.666673 4.228080 1.088721 1.785654 1.792793 17 O 3.942166 3.983987 2.853937 3.234301 3.833152 18 H 4.592822 4.284732 3.625301 4.132122 4.508455 16 17 18 16 H 0.000000 17 O 2.458565 0.000000 18 H 3.199690 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): 4.5528658 2.6803633 2.6738218 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 284.9065147415 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= 0.000077 -0.000106 0.000098 Rot= 1.000000 -0.000004 0.000005 0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707803 A.U. after 8 cycles NFock= 8 Conv=0.32D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007166 -0.000008760 -0.000019675 2 6 0.000001481 0.000000562 0.000007552 3 1 -0.000000750 0.000001248 -0.000001946 4 1 0.000000925 -0.000000442 -0.000004388 5 1 0.000000800 0.000000313 -0.000001600 6 6 -0.000021176 -0.000008641 0.000011228 7 1 0.000007439 0.000002286 -0.000002576 8 1 -0.000000715 -0.000000746 -0.000004423 9 6 0.000002862 0.000008827 0.000015975 10 1 -0.000001448 -0.000000645 -0.000000401 11 1 -0.000000151 -0.000002086 -0.000002546 12 1 -0.000001561 -0.000001873 -0.000001399 13 6 -0.000011655 0.000008190 0.000009303 14 1 0.000001910 -0.000002867 -0.000001380 15 1 0.000001444 -0.000000212 0.000000819 16 1 0.000002889 -0.000000538 0.000000793 17 8 0.000010858 0.000005714 -0.000006276 18 1 -0.000000319 -0.000000330 0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021176 RMS 0.000006398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017480 RMS 0.000003270 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 Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -6.18D-08 DEPred=-5.28D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.43D-03 DXMaxT set to 3.06D-01 ITU= 0 0 1 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00313 0.00344 0.00395 0.00637 Eigenvalues --- 0.04229 0.04817 0.05082 0.05500 0.05673 Eigenvalues --- 0.05807 0.05840 0.05883 0.05913 0.06193 Eigenvalues --- 0.06500 0.08902 0.13218 0.13993 0.14418 Eigenvalues --- 0.14669 0.15278 0.15520 0.16033 0.16098 Eigenvalues --- 0.16157 0.16694 0.16932 0.17095 0.17485 Eigenvalues --- 0.21742 0.28634 0.28914 0.32187 0.33680 Eigenvalues --- 0.34185 0.34393 0.34530 0.34751 0.34807 Eigenvalues --- 0.34828 0.34861 0.34937 0.35107 0.35583 Eigenvalues --- 0.37626 0.49367 0.54093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.23976166D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06776 -0.06938 0.00575 -0.00477 0.00063 Iteration 1 RMS(Cart)= 0.00009743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84286 0.00000 0.00002 -0.00003 -0.00001 2.84285 R2 2.93431 0.00000 -0.00004 0.00000 -0.00004 2.93426 R3 2.84174 0.00001 -0.00001 0.00003 0.00002 2.84176 R4 2.85205 -0.00001 0.00000 -0.00002 -0.00002 2.85203 R5 2.06213 0.00000 0.00000 0.00001 0.00000 2.06214 R6 2.05786 0.00000 0.00000 0.00001 0.00001 2.05787 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.06764 0.00000 0.00000 0.00000 0.00001 2.06765 R9 2.06520 0.00000 0.00000 0.00000 0.00000 2.06519 R10 2.59583 0.00000 0.00000 -0.00001 -0.00001 2.59582 R11 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R12 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R13 2.06131 0.00000 0.00000 -0.00001 0.00000 2.06130 R14 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05988 R16 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R17 1.82691 0.00000 0.00000 0.00001 0.00001 1.82691 A1 1.91609 0.00000 0.00000 0.00001 0.00001 1.91610 A2 1.92217 0.00000 -0.00001 -0.00001 -0.00002 1.92215 A3 1.91293 0.00000 0.00000 -0.00002 -0.00002 1.91291 A4 1.89224 0.00000 0.00001 0.00000 0.00001 1.89224 A5 1.89786 0.00000 0.00000 0.00006 0.00006 1.89791 A6 1.92229 0.00000 0.00000 -0.00004 -0.00003 1.92225 A7 1.90352 0.00000 0.00000 0.00002 0.00002 1.90354 A8 1.89677 0.00000 0.00000 -0.00001 -0.00001 1.89676 A9 1.90055 0.00000 -0.00001 0.00001 0.00000 1.90055 A10 1.93017 0.00000 0.00001 -0.00002 -0.00002 1.93015 A11 1.91480 0.00000 0.00001 0.00000 0.00001 1.91481 A12 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A13 1.84939 0.00000 0.00000 0.00005 0.00005 1.84944 A14 1.83245 0.00000 0.00002 -0.00002 0.00000 1.83245 A15 1.92931 0.00002 0.00003 0.00007 0.00009 1.92940 A16 1.92558 0.00000 -0.00001 -0.00003 -0.00005 1.92553 A17 2.00115 -0.00001 -0.00001 0.00002 0.00001 2.00116 A18 1.91752 -0.00001 -0.00002 -0.00008 -0.00010 1.91742 A19 1.90015 0.00000 0.00001 -0.00002 -0.00001 1.90013 A20 1.90466 0.00000 0.00001 -0.00004 -0.00003 1.90462 A21 1.90716 0.00000 0.00000 0.00000 0.00000 1.90715 A22 1.91450 0.00000 0.00000 0.00002 0.00002 1.91452 A23 1.91573 0.00000 0.00000 0.00001 0.00001 1.91573 A24 1.92144 0.00000 -0.00001 0.00003 0.00002 1.92146 A25 1.89860 0.00000 0.00000 0.00001 0.00001 1.89861 A26 1.89752 0.00000 0.00000 0.00002 0.00002 1.89754 A27 1.89312 0.00000 0.00000 0.00001 0.00000 1.89313 A28 1.92041 0.00000 0.00000 -0.00002 -0.00002 1.92039 A29 1.92069 0.00000 0.00000 -0.00005 -0.00005 1.92064 A30 1.93281 0.00000 0.00000 0.00003 0.00003 1.93283 A31 1.94500 0.00000 0.00001 -0.00002 -0.00001 1.94500 D1 -1.05027 0.00000 0.00003 -0.00002 0.00001 -1.05026 D2 1.05524 0.00000 0.00004 -0.00004 0.00000 1.05523 D3 -3.13939 0.00000 0.00003 -0.00004 -0.00001 -3.13940 D4 1.03200 0.00000 0.00003 -0.00002 0.00001 1.03201 D5 3.13751 0.00000 0.00004 -0.00004 0.00000 3.13750 D6 -1.05712 0.00000 0.00003 -0.00004 -0.00001 -1.05713 D7 -3.13375 0.00000 0.00003 -0.00009 -0.00006 -3.13381 D8 -1.02824 0.00000 0.00004 -0.00011 -0.00007 -1.02831 D9 1.06031 0.00000 0.00003 -0.00011 -0.00007 1.06024 D10 1.11278 0.00000 0.00001 0.00015 0.00016 1.11294 D11 -3.13212 0.00000 0.00000 0.00013 0.00013 -3.13199 D12 -1.06520 0.00000 0.00000 0.00006 0.00006 -1.06514 D13 -0.98774 0.00000 0.00001 0.00016 0.00017 -0.98757 D14 1.05054 0.00000 0.00000 0.00014 0.00014 1.05068 D15 3.11746 0.00000 0.00001 0.00007 0.00008 3.11754 D16 -3.07771 0.00000 0.00001 0.00017 0.00018 -3.07753 D17 -1.03943 0.00000 0.00000 0.00015 0.00015 -1.03928 D18 1.02749 0.00000 0.00000 0.00008 0.00008 1.02757 D19 1.08332 0.00000 0.00004 0.00007 0.00011 1.08343 D20 -3.11068 0.00000 0.00005 0.00006 0.00011 -3.11057 D21 -1.00884 0.00000 0.00004 0.00007 0.00012 -1.00872 D22 -3.10313 0.00000 0.00004 0.00008 0.00012 -3.10301 D23 -1.01394 0.00000 0.00005 0.00007 0.00012 -1.01382 D24 1.08790 0.00000 0.00004 0.00008 0.00012 1.08803 D25 -1.02852 0.00000 0.00004 0.00013 0.00017 -1.02835 D26 1.06067 0.00000 0.00005 0.00011 0.00017 1.06084 D27 -3.12068 0.00000 0.00004 0.00013 0.00017 -3.12050 D28 -3.08281 0.00000 0.00004 -0.00010 -0.00006 -3.08287 D29 -0.99159 0.00000 0.00005 -0.00010 -0.00006 -0.99165 D30 1.11139 0.00000 0.00004 -0.00005 -0.00001 1.11138 D31 1.10572 0.00000 0.00005 -0.00014 -0.00010 1.10563 D32 -3.08624 0.00000 0.00005 -0.00015 -0.00009 -3.08634 D33 -0.98327 0.00000 0.00005 -0.00009 -0.00005 -0.98332 D34 -0.96544 0.00000 0.00004 -0.00015 -0.00012 -0.96556 D35 1.12578 0.00000 0.00004 -0.00016 -0.00012 1.12566 D36 -3.05443 0.00000 0.00004 -0.00011 -0.00007 -3.05450 D37 1.81392 0.00000 -0.00010 -0.00033 -0.00043 1.81349 D38 -0.27488 -0.00001 -0.00011 -0.00045 -0.00056 -0.27544 D39 -2.45496 0.00000 -0.00007 -0.00036 -0.00043 -2.45539 Item Value Threshold Converged? Maximum Force 0.000017 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000353 0.000060 NO RMS Displacement 0.000097 0.000040 NO Predicted change in Energy=-4.705272D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646051 -2.936078 -0.011914 2 6 0 -5.148440 -2.922860 -0.087984 3 1 0 -5.494695 -1.888471 -0.118658 4 1 0 -5.456862 -3.456730 -0.985608 5 1 0 -5.550954 -3.419256 0.795071 6 6 0 -3.050368 -2.230248 -1.260107 7 1 0 -3.380220 -1.188571 -1.202849 8 1 0 -1.967070 -2.293065 -1.130320 9 6 0 -3.183491 -2.200839 1.215631 10 1 0 -3.565382 -2.713665 2.098621 11 1 0 -2.093055 -2.193119 1.237916 12 1 0 -3.564973 -1.179286 1.188557 13 6 0 -3.153239 -4.362223 0.020073 14 1 0 -2.068854 -4.356503 0.135578 15 1 0 -3.615947 -4.873424 0.864331 16 1 0 -3.426047 -4.842513 -0.918123 17 8 0 -3.421657 -2.886662 -2.408226 18 1 0 -4.119413 -2.410025 -2.877882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504371 0.000000 3 H 2.127524 1.091235 0.000000 4 H 2.120895 1.088977 1.792337 0.000000 5 H 2.124462 1.090052 1.783640 1.783558 0.000000 6 C 1.552746 2.501097 2.719274 2.714925 3.448250 7 H 2.131378 2.716115 2.477163 3.082885 3.698611 8 H 2.117375 3.406496 3.692058 3.681536 4.221334 9 C 1.503797 2.466120 2.686924 3.404546 2.695606 10 H 2.123755 2.707596 3.052789 3.693550 2.477821 11 H 2.127407 3.409679 3.674814 4.225633 3.695482 12 H 2.129325 2.678988 2.436305 3.673281 3.019341 13 C 1.509231 2.462574 3.408975 2.671702 2.690510 14 H 2.127654 3.404286 4.229918 3.680387 3.665840 15 H 2.126505 2.657092 3.661408 2.969557 2.421498 16 H 2.122289 2.709397 3.693889 2.459503 3.078298 17 O 2.407302 2.892509 3.245919 2.547720 3.883126 18 H 2.952047 3.017520 3.126778 2.542649 4.069207 6 7 8 9 10 6 C 0.000000 7 H 1.094153 0.000000 8 H 1.092852 1.795038 0.000000 9 C 2.479489 2.629150 2.644177 0.000000 10 H 3.432198 3.641415 3.627336 1.090185 0.000000 11 H 2.675434 2.936536 2.373690 1.090691 1.783123 12 H 2.713907 2.398549 3.028363 1.090794 1.783967 13 C 2.488928 3.408684 2.647983 2.470193 2.684766 14 H 2.726218 3.680606 2.422938 2.656279 2.965139 15 H 3.437950 4.231660 3.654542 2.730044 2.488089 16 H 2.661206 3.665305 2.945051 3.404435 3.694882 17 O 1.373649 2.082826 2.025148 3.695864 4.512455 18 H 1.947402 2.200930 2.774930 4.204350 5.016447 11 12 13 14 15 11 H 0.000000 12 H 1.787970 0.000000 13 C 2.704098 3.415548 0.000000 14 H 2.428161 3.666312 1.090535 0.000000 15 H 3.105286 3.708690 1.090044 1.786557 0.000000 16 H 3.666696 4.228077 1.088721 1.785628 1.792808 17 O 3.942149 3.984033 2.854114 3.234416 3.833354 18 H 4.592709 4.284629 3.625289 4.132132 4.508434 16 17 18 16 H 0.000000 17 O 2.458817 0.000000 18 H 3.199752 0.966760 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5529004 2.6803111 2.6737632 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 284.9059873749 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 0.000034 0.000105 Rot= 1.000000 -0.000006 0.000005 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707807 A.U. after 7 cycles NFock= 7 Conv=0.34D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002488 -0.000007359 -0.000003224 2 6 -0.000004036 0.000000607 -0.000000040 3 1 0.000000835 0.000000308 -0.000001033 4 1 0.000000690 -0.000000112 -0.000000782 5 1 -0.000000034 0.000000463 -0.000001304 6 6 0.000001917 -0.000002359 0.000000664 7 1 0.000000747 -0.000000988 0.000000337 8 1 0.000000439 0.000000423 -0.000000005 9 6 0.000003735 0.000006348 0.000009533 10 1 -0.000000427 0.000000639 -0.000000794 11 1 -0.000000663 -0.000000545 0.000000421 12 1 -0.000000053 -0.000000493 -0.000001256 13 6 0.000001850 0.000004847 -0.000001238 14 1 -0.000000873 -0.000000370 0.000000093 15 1 -0.000001968 -0.000000228 0.000000002 16 1 -0.000000339 -0.000001781 0.000000827 17 8 -0.000001082 0.000001600 -0.000002042 18 1 0.000001750 -0.000001000 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009533 RMS 0.000002366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010164 RMS 0.000001344 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 30 31 32 33 34 35 36 DE= -4.68D-09 DEPred=-4.71D-09 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.06D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 1 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00319 0.00344 0.00406 0.00629 Eigenvalues --- 0.04546 0.04820 0.05067 0.05517 0.05677 Eigenvalues --- 0.05805 0.05842 0.05883 0.05920 0.06226 Eigenvalues --- 0.06581 0.08734 0.13161 0.13815 0.14405 Eigenvalues --- 0.14673 0.15211 0.15450 0.15993 0.16104 Eigenvalues --- 0.16216 0.16689 0.16940 0.17048 0.17511 Eigenvalues --- 0.21649 0.27049 0.28772 0.32708 0.33679 Eigenvalues --- 0.34085 0.34424 0.34530 0.34753 0.34805 Eigenvalues --- 0.34831 0.34866 0.34939 0.35096 0.35483 Eigenvalues --- 0.37352 0.49038 0.54155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.16878972D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99100 0.04823 -0.06573 0.02491 0.00159 Iteration 1 RMS(Cart)= 0.00002616 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 2.84285 0.00000 0.00000 0.00001 0.00001 2.84286 R2 2.93426 0.00000 0.00001 -0.00001 0.00000 2.93427 R3 2.84176 0.00001 0.00001 0.00002 0.00003 2.84180 R4 2.85203 0.00000 -0.00001 -0.00001 -0.00001 2.85202 R5 2.06214 0.00000 0.00000 0.00000 0.00000 2.06213 R6 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R9 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R10 2.59582 0.00000 -0.00001 0.00000 0.00000 2.59582 R11 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R12 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R13 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R14 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R15 2.05988 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91610 0.00000 0.00000 0.00000 -0.00001 1.91610 A2 1.92215 0.00000 0.00000 0.00000 0.00001 1.92216 A3 1.91291 0.00000 0.00001 0.00000 0.00001 1.91291 A4 1.89224 0.00000 -0.00001 0.00000 -0.00001 1.89223 A5 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A6 1.92225 0.00000 0.00000 0.00001 0.00001 1.92226 A7 1.90354 0.00000 0.00000 -0.00001 0.00000 1.90354 A8 1.89676 0.00000 0.00000 -0.00001 -0.00001 1.89675 A9 1.90055 0.00000 0.00001 -0.00001 0.00000 1.90055 A10 1.93015 0.00000 0.00000 0.00001 0.00000 1.93016 A11 1.91481 0.00000 0.00000 0.00001 0.00001 1.91482 A12 1.91763 0.00000 -0.00001 0.00001 0.00000 1.91763 A13 1.84944 0.00000 -0.00002 0.00001 -0.00001 1.84943 A14 1.83245 0.00000 0.00000 0.00001 0.00001 1.83246 A15 1.92940 0.00000 0.00001 0.00000 0.00001 1.92941 A16 1.92553 0.00000 0.00000 -0.00001 -0.00001 1.92552 A17 2.00116 0.00000 0.00000 0.00000 0.00000 2.00115 A18 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A19 1.90013 0.00000 0.00001 -0.00001 0.00000 1.90013 A20 1.90462 0.00000 0.00000 -0.00001 0.00000 1.90462 A21 1.90715 0.00000 -0.00001 0.00000 -0.00001 1.90714 A22 1.91452 0.00000 0.00000 0.00000 0.00000 1.91453 A23 1.91573 0.00000 0.00000 0.00001 0.00001 1.91574 A24 1.92146 0.00000 0.00000 0.00001 0.00000 1.92147 A25 1.89861 0.00000 0.00001 0.00000 0.00000 1.89862 A26 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A27 1.89313 0.00000 0.00001 0.00001 0.00001 1.89314 A28 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A29 1.92064 0.00000 -0.00001 0.00000 -0.00001 1.92063 A30 1.93283 0.00000 0.00000 -0.00001 -0.00001 1.93282 A31 1.94500 0.00000 0.00000 0.00000 0.00001 1.94501 D1 -1.05026 0.00000 0.00000 0.00001 0.00001 -1.05026 D2 1.05523 0.00000 -0.00001 0.00001 0.00000 1.05524 D3 -3.13940 0.00000 -0.00001 0.00001 0.00000 -3.13940 D4 1.03201 0.00000 -0.00001 0.00001 -0.00001 1.03200 D5 3.13750 0.00000 -0.00001 0.00001 -0.00001 3.13750 D6 -1.05713 0.00000 -0.00002 0.00001 -0.00001 -1.05714 D7 -3.13381 0.00000 0.00000 0.00002 0.00001 -3.13380 D8 -1.02831 0.00000 0.00000 0.00001 0.00001 -1.02830 D9 1.06024 0.00000 -0.00001 0.00001 0.00000 1.06024 D10 1.11294 0.00000 0.00000 0.00003 0.00003 1.11298 D11 -3.13199 0.00000 -0.00001 0.00003 0.00002 -3.13196 D12 -1.06514 0.00000 0.00000 0.00004 0.00003 -1.06510 D13 -0.98757 0.00000 0.00000 0.00004 0.00003 -0.98754 D14 1.05068 0.00000 -0.00001 0.00003 0.00002 1.05071 D15 3.11754 0.00000 0.00000 0.00004 0.00004 3.11757 D16 -3.07753 0.00000 0.00001 0.00003 0.00003 -3.07750 D17 -1.03928 0.00000 0.00000 0.00003 0.00002 -1.03926 D18 1.02757 0.00000 0.00001 0.00003 0.00003 1.02761 D19 1.08343 0.00000 -0.00003 -0.00002 -0.00004 1.08339 D20 -3.11057 0.00000 -0.00002 -0.00002 -0.00004 -3.11061 D21 -1.00872 0.00000 -0.00002 -0.00002 -0.00004 -1.00876 D22 -3.10301 0.00000 -0.00003 -0.00002 -0.00005 -3.10306 D23 -1.01382 0.00000 -0.00002 -0.00003 -0.00005 -1.01387 D24 1.08803 0.00000 -0.00003 -0.00002 -0.00005 1.08797 D25 -1.02835 0.00000 -0.00004 -0.00002 -0.00006 -1.02841 D26 1.06084 0.00000 -0.00003 -0.00002 -0.00006 1.06078 D27 -3.12050 0.00000 -0.00004 -0.00002 -0.00006 -3.12056 D28 -3.08287 0.00000 0.00001 -0.00003 -0.00003 -3.08289 D29 -0.99165 0.00000 0.00001 -0.00002 -0.00002 -0.99166 D30 1.11138 0.00000 0.00001 -0.00004 -0.00003 1.11135 D31 1.10563 0.00000 0.00001 -0.00002 -0.00002 1.10561 D32 -3.08634 0.00000 0.00001 -0.00002 -0.00001 -3.08635 D33 -0.98332 0.00000 0.00001 -0.00003 -0.00002 -0.98334 D34 -0.96556 0.00000 0.00002 -0.00003 -0.00001 -0.96557 D35 1.12566 0.00000 0.00002 -0.00002 0.00000 1.12566 D36 -3.05450 0.00000 0.00002 -0.00003 -0.00001 -3.05451 D37 1.81349 0.00000 -0.00004 0.00003 -0.00001 1.81348 D38 -0.27544 0.00000 -0.00003 0.00003 0.00000 -0.27545 D39 -2.45539 0.00000 -0.00003 0.00004 0.00001 -2.45538 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-4.157081D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646053 -2.936089 -0.011910 2 6 0 -5.148445 -2.922874 -0.087990 3 1 0 -5.494697 -1.888485 -0.118674 4 1 0 -5.456853 -3.456750 -0.985617 5 1 0 -5.550963 -3.419271 0.795061 6 6 0 -3.050370 -2.230256 -1.260104 7 1 0 -3.380203 -1.188575 -1.202820 8 1 0 -1.967071 -2.293087 -1.130332 9 6 0 -3.183487 -2.200827 1.215641 10 1 0 -3.565416 -2.713616 2.098634 11 1 0 -2.093052 -2.193145 1.237946 12 1 0 -3.564936 -1.179263 1.188522 13 6 0 -3.153232 -4.362223 0.020074 14 1 0 -2.068846 -4.356499 0.135561 15 1 0 -3.615930 -4.873426 0.864338 16 1 0 -3.426050 -4.842530 -0.918111 17 8 0 -3.421681 -2.886637 -2.408234 18 1 0 -4.119434 -2.409984 -2.877877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504375 0.000000 3 H 2.127524 1.091235 0.000000 4 H 2.120894 1.088977 1.792339 0.000000 5 H 2.124464 1.090051 1.783644 1.783557 0.000000 6 C 1.552748 2.501097 2.719265 2.714919 3.448249 7 H 2.131372 2.716121 2.477162 3.082899 3.698612 8 H 2.117381 3.406501 3.692059 3.681526 4.221340 9 C 1.503814 2.466143 2.686939 3.404566 2.695633 10 H 2.123768 2.707600 3.052773 3.693560 2.477832 11 H 2.127421 3.409698 3.674837 4.225646 3.695495 12 H 2.129332 2.679023 2.436336 3.673306 3.019396 13 C 1.509223 2.462575 3.408972 2.671697 2.690516 14 H 2.127650 3.404289 4.229916 3.680378 3.665853 15 H 2.126498 2.657101 3.661414 2.969562 2.421512 16 H 2.122291 2.709395 3.693884 2.459492 3.078291 17 O 2.407314 2.892500 3.245888 2.547704 3.883122 18 H 2.952058 3.017513 3.126742 2.542648 4.069203 6 7 8 9 10 6 C 0.000000 7 H 1.094153 0.000000 8 H 1.092852 1.795033 0.000000 9 C 2.479495 2.629126 2.644196 0.000000 10 H 3.432205 3.641381 3.627365 1.090183 0.000000 11 H 2.675461 2.936539 2.373732 1.090691 1.783124 12 H 2.713878 2.398485 3.028343 1.090794 1.783969 13 C 2.488919 3.408669 2.647969 2.470208 2.684811 14 H 2.726202 3.680579 2.422914 2.656299 2.965206 15 H 3.437944 4.231647 3.654531 2.730057 2.488136 16 H 2.661215 3.665317 2.945050 3.404457 3.694922 17 O 1.373648 2.082824 2.025148 3.695881 4.512478 18 H 1.947406 2.200935 2.774932 4.204359 5.016452 11 12 13 14 15 11 H 0.000000 12 H 1.787971 0.000000 13 C 2.704089 3.415553 0.000000 14 H 2.428156 3.666312 1.090534 0.000000 15 H 3.105262 3.708711 1.090045 1.786561 0.000000 16 H 3.666703 4.228087 1.088722 1.785625 1.792800 17 O 3.942184 3.984006 2.854137 3.234431 3.833378 18 H 4.592738 4.284594 3.625315 4.132147 4.508463 16 17 18 16 H 0.000000 17 O 2.458862 0.000000 18 H 3.199804 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): 4.5528773 2.6803014 2.6737456 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 284.9054691600 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= -0.000017 0.000017 -0.000003 Rot= 1.000000 -0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=65942761. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394707808 A.U. after 6 cycles NFock= 6 Conv=0.33D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000471 -0.000001849 -0.000001829 2 6 -0.000000990 0.000000434 -0.000000134 3 1 0.000000227 0.000000302 -0.000000645 4 1 0.000000539 0.000000300 -0.000000572 5 1 -0.000000389 0.000000565 -0.000000475 6 6 0.000001480 0.000001139 0.000000710 7 1 0.000000495 -0.000000545 -0.000000341 8 1 0.000000337 -0.000000468 0.000000460 9 6 0.000000514 0.000002304 0.000002488 10 1 -0.000000792 -0.000000180 -0.000000358 11 1 -0.000000431 -0.000000619 -0.000000045 12 1 -0.000000273 -0.000000335 -0.000000721 13 6 0.000000381 0.000000879 0.000000634 14 1 -0.000000506 -0.000000346 0.000000807 15 1 -0.000000831 -0.000000125 0.000000163 16 1 -0.000000408 -0.000000332 0.000000437 17 8 -0.000000035 -0.000000981 -0.000000840 18 1 0.000001150 -0.000000144 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002488 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001389 RMS 0.000000306 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 30 31 32 33 34 35 36 37 DE= -4.56D-10 DEPred=-4.16D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.94D-04 DXMaxT set to 3.06D-01 ITU= 0 0 0 0 1 1 0 1 1 1 -1 1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00163 0.00319 0.00348 0.00407 0.00600 Eigenvalues --- 0.04526 0.04784 0.05138 0.05534 0.05733 Eigenvalues --- 0.05798 0.05837 0.05873 0.05897 0.06255 Eigenvalues --- 0.06594 0.08870 0.13307 0.13448 0.14290 Eigenvalues --- 0.14714 0.14955 0.15348 0.15842 0.16104 Eigenvalues --- 0.16369 0.16582 0.16754 0.17165 0.17636 Eigenvalues --- 0.21896 0.27331 0.28772 0.31404 0.33708 Eigenvalues --- 0.34089 0.34415 0.34569 0.34735 0.34758 Eigenvalues --- 0.34829 0.34885 0.34956 0.35070 0.35502 Eigenvalues --- 0.37730 0.48740 0.54103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.98610004D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.15043 -0.13635 -0.02539 0.01342 -0.00211 Iteration 1 RMS(Cart)= 0.00000675 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 2.84286 0.00000 0.00000 0.00000 0.00000 2.84286 R2 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R3 2.84180 0.00000 0.00000 0.00000 0.00001 2.84180 R4 2.85202 0.00000 0.00000 0.00000 0.00000 2.85202 R5 2.06213 0.00000 0.00000 0.00000 0.00000 2.06213 R6 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R7 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R8 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R9 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R10 2.59582 0.00000 0.00000 0.00000 0.00000 2.59582 R11 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R12 2.06111 0.00000 0.00000 0.00000 0.00000 2.06111 R13 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R14 2.06081 0.00000 0.00000 0.00000 0.00000 2.06081 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A2 1.92216 0.00000 0.00000 0.00000 0.00000 1.92216 A3 1.91291 0.00000 0.00000 0.00000 0.00000 1.91292 A4 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A5 1.89791 0.00000 0.00000 0.00000 0.00000 1.89791 A6 1.92226 0.00000 0.00000 0.00000 0.00000 1.92226 A7 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A8 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A9 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A10 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A11 1.91482 0.00000 0.00000 0.00000 0.00000 1.91482 A12 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A13 1.84943 0.00000 0.00000 0.00000 0.00000 1.84943 A14 1.83246 0.00000 0.00000 0.00000 0.00000 1.83246 A15 1.92941 0.00000 0.00000 0.00000 0.00000 1.92941 A16 1.92552 0.00000 0.00000 0.00000 0.00000 1.92552 A17 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A18 1.91742 0.00000 0.00000 0.00000 0.00000 1.91742 A19 1.90013 0.00000 0.00000 0.00000 0.00000 1.90013 A20 1.90462 0.00000 0.00000 0.00000 -0.00001 1.90462 A21 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A22 1.91453 0.00000 0.00000 0.00000 0.00000 1.91453 A23 1.91574 0.00000 0.00000 0.00000 0.00001 1.91574 A24 1.92147 0.00000 0.00000 0.00000 0.00001 1.92147 A25 1.89862 0.00000 0.00000 0.00000 0.00000 1.89862 A26 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A27 1.89314 0.00000 0.00000 0.00000 0.00000 1.89314 A28 1.92040 0.00000 0.00000 0.00000 0.00000 1.92040 A29 1.92063 0.00000 0.00000 0.00000 0.00000 1.92063 A30 1.93282 0.00000 0.00000 0.00000 0.00000 1.93281 A31 1.94501 0.00000 0.00000 -0.00001 -0.00001 1.94500 D1 -1.05026 0.00000 0.00000 0.00000 0.00000 -1.05026 D2 1.05524 0.00000 0.00000 0.00000 0.00000 1.05523 D3 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D4 1.03200 0.00000 0.00000 0.00000 0.00000 1.03200 D5 3.13750 0.00000 0.00000 0.00000 -0.00001 3.13749 D6 -1.05714 0.00000 0.00000 0.00000 -0.00001 -1.05715 D7 -3.13380 0.00000 0.00000 -0.00001 -0.00001 -3.13380 D8 -1.02830 0.00000 0.00000 -0.00001 -0.00001 -1.02831 D9 1.06024 0.00000 0.00000 -0.00001 -0.00001 1.06024 D10 1.11298 0.00000 0.00001 0.00000 0.00001 1.11298 D11 -3.13196 0.00000 0.00001 0.00000 0.00001 -3.13196 D12 -1.06510 0.00000 0.00001 0.00000 0.00001 -1.06509 D13 -0.98754 0.00000 0.00001 0.00000 0.00001 -0.98753 D14 1.05071 0.00000 0.00001 0.00000 0.00001 1.05072 D15 3.11757 0.00000 0.00001 0.00001 0.00001 3.11758 D16 -3.07750 0.00000 0.00001 0.00000 0.00001 -3.07749 D17 -1.03926 0.00000 0.00001 0.00001 0.00001 -1.03924 D18 1.02761 0.00000 0.00001 0.00001 0.00002 1.02762 D19 1.08339 0.00000 0.00000 0.00000 0.00000 1.08339 D20 -3.11061 0.00000 0.00000 0.00000 0.00000 -3.11061 D21 -1.00876 0.00000 0.00000 0.00000 0.00000 -1.00876 D22 -3.10306 0.00000 0.00000 0.00000 0.00000 -3.10306 D23 -1.01387 0.00000 -0.00001 0.00000 0.00000 -1.01387 D24 1.08797 0.00000 0.00000 0.00000 0.00000 1.08797 D25 -1.02841 0.00000 0.00000 0.00000 0.00000 -1.02841 D26 1.06078 0.00000 -0.00001 0.00000 0.00000 1.06078 D27 -3.12056 0.00000 0.00000 0.00000 0.00000 -3.12056 D28 -3.08289 0.00000 -0.00001 0.00001 0.00001 -3.08289 D29 -0.99166 0.00000 -0.00001 0.00002 0.00001 -0.99165 D30 1.11135 0.00000 -0.00001 0.00001 0.00000 1.11135 D31 1.10561 0.00000 -0.00001 0.00001 0.00000 1.10561 D32 -3.08635 0.00000 -0.00001 0.00001 0.00001 -3.08634 D33 -0.98334 0.00000 -0.00001 0.00001 0.00000 -0.98334 D34 -0.96557 0.00000 -0.00001 0.00001 0.00001 -0.96556 D35 1.12566 0.00000 0.00000 0.00001 0.00001 1.12567 D36 -3.05451 0.00000 -0.00001 0.00001 0.00000 -3.05451 D37 1.81348 0.00000 0.00000 0.00000 0.00000 1.81349 D38 -0.27545 0.00000 0.00000 0.00001 0.00001 -0.27544 D39 -2.45538 0.00000 0.00000 0.00001 0.00001 -2.45538 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-3.016813D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5527 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5038 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,4) 1.089 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0901 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0942 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0929 -DE/DX = 0.0 ! ! R10 R(6,17) 1.3736 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0908 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.09 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0887 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.7842 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1316 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.6018 -DE/DX = 0.0 ! ! A4 A(6,1,9) 108.4169 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.7421 -DE/DX = 0.0 ! ! A6 A(9,1,13) 110.1374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.0646 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.676 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8935 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.5898 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.711 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.8718 -DE/DX = 0.0 ! ! A13 A(1,6,7) 105.9643 -DE/DX = 0.0 ! ! A14 A(1,6,8) 104.9923 -DE/DX = 0.0 ! ! A15 A(1,6,17) 110.5471 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.3243 -DE/DX = 0.0 ! ! A17 A(7,6,17) 114.6577 -DE/DX = 0.0 ! ! A18 A(8,6,17) 109.8602 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.8696 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.1268 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.2712 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.6943 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.7637 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.092 -DE/DX = 0.0 ! ! A25 A(1,13,14) 108.7829 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.7211 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.4689 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.0307 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0442 -DE/DX = 0.0 ! ! A30 A(15,13,16) 110.7423 -DE/DX = 0.0 ! ! A31 A(6,17,18) 111.4407 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.1752 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.4606 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.8744 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 59.1295 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) 179.7653 -DE/DX = 0.0 ! ! D6 D(9,1,2,5) -60.5697 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -179.5533 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) -58.9175 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 60.7475 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 63.7689 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.4483 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -61.0258 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) -56.5816 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) 60.2011 -DE/DX = 0.0 ! ! D15 D(9,1,6,17) 178.6236 -DE/DX = 0.0 ! ! D16 D(13,1,6,7) -176.3277 -DE/DX = 0.0 ! ! D17 D(13,1,6,8) -59.5449 -DE/DX = 0.0 ! ! D18 D(13,1,6,17) 58.8776 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 62.0737 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) -178.2247 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -57.7978 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) -177.7921 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) -58.0905 -DE/DX = 0.0 ! ! D24 D(6,1,9,12) 62.3363 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -58.9234 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 60.7782 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -178.7949 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -176.6368 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) -56.8181 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 63.6756 -DE/DX = 0.0 ! ! D31 D(6,1,13,14) 63.3466 -DE/DX = 0.0 ! ! D32 D(6,1,13,15) -176.8348 -DE/DX = 0.0 ! ! D33 D(6,1,13,16) -56.3411 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) -55.3231 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) 64.4956 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -175.0107 -DE/DX = 0.0 ! ! D37 D(1,6,17,18) 103.905 -DE/DX = 0.0 ! ! D38 D(7,6,17,18) -15.7818 -DE/DX = 0.0 ! ! D39 D(8,6,17,18) -140.6831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -3.646053 -2.936089 -0.011910 2 6 0 -5.148445 -2.922874 -0.087990 3 1 0 -5.494697 -1.888485 -0.118674 4 1 0 -5.456853 -3.456750 -0.985617 5 1 0 -5.550963 -3.419271 0.795061 6 6 0 -3.050370 -2.230256 -1.260104 7 1 0 -3.380203 -1.188575 -1.202820 8 1 0 -1.967071 -2.293087 -1.130332 9 6 0 -3.183487 -2.200827 1.215641 10 1 0 -3.565416 -2.713616 2.098634 11 1 0 -2.093052 -2.193145 1.237946 12 1 0 -3.564936 -1.179263 1.188522 13 6 0 -3.153232 -4.362223 0.020074 14 1 0 -2.068846 -4.356499 0.135561 15 1 0 -3.615930 -4.873426 0.864338 16 1 0 -3.426050 -4.842530 -0.918111 17 8 0 -3.421681 -2.886637 -2.408234 18 1 0 -4.119434 -2.409984 -2.877877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504375 0.000000 3 H 2.127524 1.091235 0.000000 4 H 2.120894 1.088977 1.792339 0.000000 5 H 2.124464 1.090051 1.783644 1.783557 0.000000 6 C 1.552748 2.501097 2.719265 2.714919 3.448249 7 H 2.131372 2.716121 2.477162 3.082899 3.698612 8 H 2.117381 3.406501 3.692059 3.681526 4.221340 9 C 1.503814 2.466143 2.686939 3.404566 2.695633 10 H 2.123768 2.707600 3.052773 3.693560 2.477832 11 H 2.127421 3.409698 3.674837 4.225646 3.695495 12 H 2.129332 2.679023 2.436336 3.673306 3.019396 13 C 1.509223 2.462575 3.408972 2.671697 2.690516 14 H 2.127650 3.404289 4.229916 3.680378 3.665853 15 H 2.126498 2.657101 3.661414 2.969562 2.421512 16 H 2.122291 2.709395 3.693884 2.459492 3.078291 17 O 2.407314 2.892500 3.245888 2.547704 3.883122 18 H 2.952058 3.017513 3.126742 2.542648 4.069203 6 7 8 9 10 6 C 0.000000 7 H 1.094153 0.000000 8 H 1.092852 1.795033 0.000000 9 C 2.479495 2.629126 2.644196 0.000000 10 H 3.432205 3.641381 3.627365 1.090183 0.000000 11 H 2.675461 2.936539 2.373732 1.090691 1.783124 12 H 2.713878 2.398485 3.028343 1.090794 1.783969 13 C 2.488919 3.408669 2.647969 2.470208 2.684811 14 H 2.726202 3.680579 2.422914 2.656299 2.965206 15 H 3.437944 4.231647 3.654531 2.730057 2.488136 16 H 2.661215 3.665317 2.945050 3.404457 3.694922 17 O 1.373648 2.082824 2.025148 3.695881 4.512478 18 H 1.947406 2.200935 2.774932 4.204359 5.016452 11 12 13 14 15 11 H 0.000000 12 H 1.787971 0.000000 13 C 2.704089 3.415553 0.000000 14 H 2.428156 3.666312 1.090534 0.000000 15 H 3.105262 3.708711 1.090045 1.786561 0.000000 16 H 3.666703 4.228087 1.088722 1.785625 1.792800 17 O 3.942184 3.984006 2.854137 3.234431 3.833378 18 H 4.592738 4.284594 3.625315 4.132147 4.508463 16 17 18 16 H 0.000000 17 O 2.458862 0.000000 18 H 3.199804 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): 4.5528773 2.6803014 2.6737456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02504 -0.01877 -0.01198 Alpha virt. eigenvalues -- 0.00024 0.00605 0.01063 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30072 Alpha virt. eigenvalues -- 0.31336 0.33228 0.37271 0.42200 0.43042 Alpha virt. eigenvalues -- 0.46483 0.53801 0.54798 0.56263 0.58434 Alpha virt. eigenvalues -- 0.59620 0.62400 0.64450 0.66457 0.66781 Alpha virt. eigenvalues -- 0.68394 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74014 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89922 0.99086 1.03815 1.06078 Alpha virt. eigenvalues -- 1.19249 1.26024 1.26834 1.27808 1.30636 Alpha virt. eigenvalues -- 1.31473 1.42941 1.43199 1.55182 1.60222 Alpha virt. eigenvalues -- 1.60799 1.62961 1.63729 1.64976 1.65624 Alpha virt. eigenvalues -- 1.68971 1.69917 1.72329 1.82402 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85774 1.86329 1.87874 1.89285 Alpha virt. eigenvalues -- 1.90826 1.91287 1.91720 1.93148 1.93500 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11932 2.14374 2.20436 Alpha virt. eigenvalues -- 2.22420 2.23115 2.27104 2.39911 2.40659 Alpha virt. eigenvalues -- 2.41758 2.44843 2.45108 2.46129 2.47684 Alpha virt. eigenvalues -- 2.48937 2.50536 2.53002 2.63705 2.66909 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73456 2.74439 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81844 2.97623 3.03966 3.04956 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22354 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31123 3.33350 3.79756 Alpha virt. eigenvalues -- 3.98780 4.31198 4.33470 4.34015 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962870 0.225076 -0.030478 -0.032512 -0.028514 0.165895 2 C 0.225076 4.942811 0.387541 0.386619 0.392163 -0.033166 3 H -0.030478 0.387541 0.514749 -0.023884 -0.023184 -0.002094 4 H -0.032512 0.386619 -0.023884 0.498315 -0.021883 -0.003736 5 H -0.028514 0.392163 -0.023184 -0.021883 0.493672 0.003678 6 C 0.165895 -0.033166 -0.002094 -0.003736 0.003678 4.733964 7 H -0.039504 -0.005391 0.003613 0.000186 -0.000040 0.386352 8 H -0.048969 0.004592 -0.000034 0.000226 -0.000144 0.402649 9 C 0.232366 -0.042114 -0.003161 0.004100 -0.002644 -0.035585 10 H -0.027540 -0.003452 -0.000344 -0.000054 0.002949 0.002799 11 H -0.029919 0.004072 0.000004 -0.000187 0.000010 -0.002561 12 H -0.029724 -0.003092 0.003267 0.000036 -0.000387 -0.003342 13 C 0.234237 -0.046603 0.003936 -0.002800 -0.003365 -0.039808 14 H -0.030280 0.003875 -0.000202 0.000042 0.000019 -0.002214 15 H -0.029289 -0.003245 0.000049 -0.000538 0.003397 0.003543 16 H -0.028626 -0.003002 0.000014 0.003209 -0.000308 -0.005801 17 O -0.062564 -0.000105 -0.000480 0.010597 0.000203 0.274752 18 H 0.000485 0.001969 -0.000044 0.000201 -0.000018 -0.025484 7 8 9 10 11 12 1 N -0.039504 -0.048969 0.232366 -0.027540 -0.029919 -0.029724 2 C -0.005391 0.004592 -0.042114 -0.003452 0.004072 -0.003092 3 H 0.003613 -0.000034 -0.003161 -0.000344 0.000004 0.003267 4 H 0.000186 0.000226 0.004100 -0.000054 -0.000187 0.000036 5 H -0.000040 -0.000144 -0.002644 0.002949 0.000010 -0.000387 6 C 0.386352 0.402649 -0.035585 0.002799 -0.002561 -0.003342 7 H 0.556291 -0.033452 0.000316 -0.000068 -0.000731 0.003944 8 H -0.033452 0.530540 -0.000495 -0.000247 0.004625 -0.000399 9 C 0.000316 -0.000495 4.920461 0.391296 0.389736 0.389134 10 H -0.000068 -0.000247 0.391296 0.496932 -0.023140 -0.023208 11 H -0.000731 0.004625 0.389736 -0.023140 0.501414 -0.023637 12 H 0.003944 -0.000399 0.389134 -0.023208 -0.023637 0.506255 13 C 0.004341 -0.004802 -0.043570 -0.002435 -0.003423 0.003940 14 H -0.000023 0.003716 -0.002720 -0.000519 0.003259 0.000043 15 H -0.000158 -0.000042 -0.003286 0.003095 -0.000321 -0.000009 16 H 0.000337 -0.000240 0.003707 0.000006 0.000017 -0.000182 17 O -0.025106 -0.037691 0.002112 -0.000081 0.000045 0.000026 18 H -0.011227 0.005452 -0.000082 0.000003 0.000004 -0.000013 13 14 15 16 17 18 1 N 0.234237 -0.030280 -0.029289 -0.028626 -0.062564 0.000485 2 C -0.046603 0.003875 -0.003245 -0.003002 -0.000105 0.001969 3 H 0.003936 -0.000202 0.000049 0.000014 -0.000480 -0.000044 4 H -0.002800 0.000042 -0.000538 0.003209 0.010597 0.000201 5 H -0.003365 0.000019 0.003397 -0.000308 0.000203 -0.000018 6 C -0.039808 -0.002214 0.003543 -0.005801 0.274752 -0.025484 7 H 0.004341 -0.000023 -0.000158 0.000337 -0.025106 -0.011227 8 H -0.004802 0.003716 -0.000042 -0.000240 -0.037691 0.005452 9 C -0.043570 -0.002720 -0.003286 0.003707 0.002112 -0.000082 10 H -0.002435 -0.000519 0.003095 0.000006 -0.000081 0.000003 11 H -0.003423 0.003259 -0.000321 0.000017 0.000045 0.000004 12 H 0.003940 0.000043 -0.000009 -0.000182 0.000026 -0.000013 13 C 4.938259 0.389073 0.391117 0.389123 -0.004482 0.000025 14 H 0.389073 0.506185 -0.024010 -0.021559 -0.000240 0.000003 15 H 0.391117 -0.024010 0.505068 -0.022299 0.000073 -0.000005 16 H 0.389123 -0.021559 -0.022299 0.474004 0.011023 -0.000289 17 O -0.004482 -0.000240 0.000073 0.011023 8.022597 0.297588 18 H 0.000025 0.000003 -0.000005 -0.000289 0.297588 0.377018 Mulliken charges: 1 1 N -0.403012 2 C -0.208547 3 H 0.170733 4 H 0.182062 5 H 0.184396 6 C 0.180159 7 H 0.160320 8 H 0.174715 9 C -0.199571 10 H 0.184007 11 H 0.180732 12 H 0.177347 13 C -0.202762 14 H 0.175552 15 H 0.176859 16 H 0.200865 17 O -0.488269 18 H 0.354414 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.403012 2 C 0.328643 6 C 0.515195 9 C 0.342515 13 C 0.350514 17 O -0.133856 Electronic spatial extent (au): = 4493.2369 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -18.3273 Y= -12.7996 Z= -0.4967 Tot= 22.3599 Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.4268 YY= 3.5150 ZZ= -28.7456 XY= 48.8201 XZ= 5.1307 YZ= -1.9730 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 34.6948 YY= -1.2171 ZZ= -33.4777 XY= 48.8201 XZ= 5.1307 YZ= -1.9730 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.9983 YYY= 176.4042 ZZZ= 28.1484 XYY= -18.9548 XXY= -96.9102 XXZ= -19.2649 XZZ= 93.3806 YZZ= 94.0608 YYZ= 26.9962 XYZ= -1.1002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1535.1777 YYYY= -1491.7884 ZZZZ= -315.3738 XXXY= -255.3746 XXXZ= 37.1716 YYYX= -628.5178 YYYZ= -172.4047 ZZZX= -63.6815 ZZZY= -105.1766 XXYY= -231.2370 XXZZ= -388.2484 YYZZ= -389.5658 XXYZ= -0.1163 YYXZ= -75.8119 ZZXY= -309.7382 N-N= 2.849054691600D+02 E-N=-1.231897017337D+03 KE= 2.866401934507D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\1 6-Oct-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity in t=ultrafine scf=conver=9\\[N(CH3)4]+ Optimisation\\1,1\N,-3.6460529749 ,-2.9360889532,-0.0119095242\C,-5.1484445223,-2.9228739321,-0.08799048 96\H,-5.4946968828,-1.8884846321,-0.118673826\H,-5.4568529349,-3.45674 97344,-0.9856167263\H,-5.5509629945,-3.4192711349,0.7950608717\C,-3.05 03702431,-2.230256457,-1.2601036955\H,-3.3802030998,-1.188575409,-1.20 28202393\H,-1.9670708648,-2.2930867841,-1.1303322316\C,-3.1834873188,- 2.200826837,1.21564081\H,-3.5654157479,-2.7136164078,2.0986342318\H,-2 .0930518011,-2.1931446332,1.2379462468\H,-3.5649358987,-1.1792631808,1 .1885221089\C,-3.1532323107,-4.3622232261,0.0200743266\H,-2.0688455311 ,-4.3564990715,0.1355605241\H,-3.6159300426,-4.8734264169,0.8643377343 \H,-3.426050384,-4.8425299693,-0.9181111172\O,-3.4216805475,-2.8866372 145,-2.4082337709\H,-4.1194339004,-2.4099840061,-2.8778772335\\Version =ES64L-G09RevD.01\HF=-289.3947078\RMSD=3.327e-10\RMSF=8.140e-07\Dipole =-0.3774082,0.4762453,0.5803588\Quadrupole=25.7947008,-0.9048728,-24.8 89828,36.2965153,3.8145541,-1.46687\PG=C01 [X(C4H12N1O1)]\\@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 1 hours 15 minutes 39.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 20:45:55 2013.