Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385208/Gau-327995.inp" -scrdir="/scratch/webmo-1704971/385208/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 327996. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O -0.44808 1.36901 -0.00987 C -1.79945 1.55332 -0.00494 C -2.13088 2.96886 -0.02468 C -3.43846 3.32699 0.00987 N -3.99096 4.56093 0.04442 C -5.431 4.7347 -0.01481 H -5.92178 3.76331 0.01974 H -5.78227 5.33889 0.8323 H -5.73292 5.24018 -0.94088 C -3.21227 5.78326 0.00494 H -2.14955 5.56143 0.27637 H -3.2476 6.25081 -1.02516 H -3.63255 6.51731 0.74879 H -4.15937 2.51597 0.02468 H -1.31169 3.6725 -0.05922 O -2.58175 0.62057 0.00494 C 1.51427 0.0116 0. H 1.89209 -1.01361 0.00494 H 1.9021 0.51462 -0.88518 H 1.9021 0.52449 0.88518 H -0.4026 -0.49983 0.88548 H -0.4026 -0.5097 -0.87561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4405 estimate D2E/DX2 ! ! R2 R(1,18) 1.5143 estimate D2E/DX2 ! ! R3 R(1,22) 1.0936 estimate D2E/DX2 ! ! R4 R(1,23) 1.0902 estimate D2E/DX2 ! ! R5 R(2,3) 1.3639 estimate D2E/DX2 ! ! R6 R(3,4) 1.454 estimate D2E/DX2 ! ! R7 R(3,17) 1.2174 estimate D2E/DX2 ! ! R8 R(4,5) 1.3562 estimate D2E/DX2 ! ! R9 R(4,16) 1.0805 estimate D2E/DX2 ! ! R10 R(5,6) 1.3524 estimate D2E/DX2 ! ! R11 R(5,15) 1.0852 estimate D2E/DX2 ! ! R12 R(6,7) 1.4517 estimate D2E/DX2 ! ! R13 R(6,11) 1.4498 estimate D2E/DX2 ! ! R14 R(7,8) 1.0889 estimate D2E/DX2 ! ! R15 R(7,9) 1.0982 estimate D2E/DX2 ! ! R16 R(7,10) 1.0974 estimate D2E/DX2 ! ! R17 R(11,12) 1.1191 estimate D2E/DX2 ! ! R18 R(11,13) 1.1318 estimate D2E/DX2 ! ! R19 R(11,14) 1.1264 estimate D2E/DX2 ! ! R20 R(18,19) 1.0926 estimate D2E/DX2 ! ! R21 R(18,20) 1.0895 estimate D2E/DX2 ! ! R22 R(18,21) 1.0941 estimate D2E/DX2 ! ! A1 A(2,1,18) 107.6839 estimate D2E/DX2 ! ! A2 A(2,1,22) 108.9898 estimate D2E/DX2 ! ! A3 A(2,1,23) 108.902 estimate D2E/DX2 ! ! A4 A(18,1,22) 111.8159 estimate D2E/DX2 ! ! A5 A(18,1,23) 111.8917 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.498 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8873 estimate D2E/DX2 ! ! A8 A(2,3,4) 110.9389 estimate D2E/DX2 ! ! A9 A(2,3,17) 122.2209 estimate D2E/DX2 ! ! A10 A(4,3,17) 126.8381 estimate D2E/DX2 ! ! A11 A(3,4,5) 118.4593 estimate D2E/DX2 ! ! A12 A(3,4,16) 117.493 estimate D2E/DX2 ! ! A13 A(5,4,16) 124.0462 estimate D2E/DX2 ! ! A14 A(4,5,6) 129.4554 estimate D2E/DX2 ! ! A15 A(4,5,15) 116.3268 estimate D2E/DX2 ! ! A16 A(6,5,15) 114.2131 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.8918 estimate D2E/DX2 ! ! A18 A(5,6,11) 123.3064 estimate D2E/DX2 ! ! A19 A(7,6,11) 115.5148 estimate D2E/DX2 ! ! A20 A(6,7,8) 109.8174 estimate D2E/DX2 ! ! A21 A(6,7,9) 110.5904 estimate D2E/DX2 ! ! A22 A(6,7,10) 111.2527 estimate D2E/DX2 ! ! A23 A(8,7,9) 108.7936 estimate D2E/DX2 ! ! A24 A(8,7,10) 108.2817 estimate D2E/DX2 ! ! A25 A(9,7,10) 108.0301 estimate D2E/DX2 ! ! A26 A(6,11,12) 109.6529 estimate D2E/DX2 ! ! A27 A(6,11,13) 110.8732 estimate D2E/DX2 ! ! A28 A(6,11,14) 109.332 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.4086 estimate D2E/DX2 ! ! A30 A(12,11,14) 108.8648 estimate D2E/DX2 ! ! A31 A(13,11,14) 108.6743 estimate D2E/DX2 ! ! A32 A(1,18,19) 109.7909 estimate D2E/DX2 ! ! A33 A(1,18,20) 111.0695 estimate D2E/DX2 ! ! A34 A(1,18,21) 110.9811 estimate D2E/DX2 ! ! A35 A(19,18,20) 108.2879 estimate D2E/DX2 ! ! A36 A(19,18,21) 108.2782 estimate D2E/DX2 ! ! A37 A(20,18,21) 108.3443 estimate D2E/DX2 ! ! D1 D(18,1,2,3) -179.7042 estimate D2E/DX2 ! ! D2 D(22,1,2,3) -58.2225 estimate D2E/DX2 ! ! D3 D(23,1,2,3) 58.774 estimate D2E/DX2 ! ! D4 D(2,1,18,19) -179.863 estimate D2E/DX2 ! ! D5 D(2,1,18,20) -60.1264 estimate D2E/DX2 ! ! D6 D(2,1,18,21) 60.4685 estimate D2E/DX2 ! ! D7 D(22,1,18,19) 60.4336 estimate D2E/DX2 ! ! D8 D(22,1,18,20) -179.8298 estimate D2E/DX2 ! ! D9 D(22,1,18,21) -59.235 estimate D2E/DX2 ! ! D10 D(23,1,18,19) -60.2225 estimate D2E/DX2 ! ! D11 D(23,1,18,20) 59.5141 estimate D2E/DX2 ! ! D12 D(23,1,18,21) -179.8911 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.6247 estimate D2E/DX2 ! ! D14 D(1,2,3,17) -0.1186 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -178.4372 estimate D2E/DX2 ! ! D16 D(2,3,4,16) 1.1411 estimate D2E/DX2 ! ! D17 D(17,3,4,5) 2.0848 estimate D2E/DX2 ! ! D18 D(17,3,4,16) -178.3369 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 177.6287 estimate D2E/DX2 ! ! D20 D(3,4,5,15) -1.5268 estimate D2E/DX2 ! ! D21 D(16,4,5,6) -1.9198 estimate D2E/DX2 ! ! D22 D(16,4,5,15) 178.9247 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 175.711 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 2.1447 estimate D2E/DX2 ! ! D25 D(15,5,6,7) -5.119 estimate D2E/DX2 ! ! D26 D(15,5,6,11) -178.6853 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 5.8861 estimate D2E/DX2 ! ! D28 D(5,6,7,9) 125.965 estimate D2E/DX2 ! ! D29 D(5,6,7,10) -113.9767 estimate D2E/DX2 ! ! D30 D(11,6,7,8) 179.9299 estimate D2E/DX2 ! ! D31 D(11,6,7,9) -59.9912 estimate D2E/DX2 ! ! D32 D(11,6,7,10) 60.0671 estimate D2E/DX2 ! ! D33 D(5,6,11,12) -18.2875 estimate D2E/DX2 ! ! D34 D(5,6,11,13) 102.6312 estimate D2E/DX2 ! ! D35 D(5,6,11,14) -137.5716 estimate D2E/DX2 ! ! D36 D(7,6,11,12) 167.8288 estimate D2E/DX2 ! ! D37 D(7,6,11,13) -71.2524 estimate D2E/DX2 ! ! D38 D(7,6,11,14) 48.5448 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 107 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 -0.448079 1.369011 -0.009871 3 6 0 -1.799447 1.553317 -0.004935 4 6 0 -2.130880 2.968861 -0.024676 5 6 0 -3.438457 3.326993 0.009871 6 7 0 -3.990956 4.560927 0.044417 7 6 0 -5.430995 4.734696 -0.014806 8 1 0 -5.921776 3.763308 0.019741 9 1 0 -5.782271 5.338887 0.832303 10 1 0 -5.732919 5.240181 -0.940879 11 6 0 -3.212274 5.783261 0.004935 12 1 0 -2.149548 5.561431 0.276374 13 1 0 -3.247604 6.250806 -1.025162 14 1 0 -3.632554 6.517310 0.748788 15 1 0 -4.159371 2.515965 0.024676 16 1 0 -1.311687 3.672501 -0.059223 17 8 0 -2.581748 0.620566 0.004935 18 6 0 1.514271 0.011604 0.000000 19 1 0 1.892090 -1.013610 0.004935 20 1 0 1.902095 0.514616 -0.885176 21 1 0 1.902095 0.524486 0.885176 22 1 0 -0.402596 -0.499833 0.885479 23 1 0 -0.402596 -0.509703 -0.875609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440508 0.000000 3 C 2.377147 1.363887 0.000000 4 C 3.654503 2.321973 1.453961 0.000000 5 C 4.784555 3.574415 2.415057 1.356175 0.000000 6 N 6.060673 4.768989 3.721675 2.449353 1.352421 7 C 7.205087 6.013095 4.827982 3.742864 2.439763 8 H 7.016431 5.974520 4.677421 3.873501 2.521377 9 H 7.913981 6.702445 5.558273 4.436676 3.196494 10 H 7.823753 6.616817 5.471852 4.355802 3.135087 11 C 6.615500 5.208320 4.459664 3.015151 2.466665 12 H 5.968790 4.533577 4.033198 2.610057 2.593265 13 H 7.118319 5.718399 5.020401 3.608214 3.107475 14 H 7.498764 6.100936 5.345054 3.929982 3.280517 15 H 4.861178 3.884635 2.548884 2.079020 1.085220 16 H 3.900166 2.460553 2.175270 1.080454 2.155760 17 O 2.655287 2.261179 1.217422 2.391370 2.838789 18 C 1.514315 2.386099 3.654809 4.693943 5.959985 19 H 2.146493 3.339685 4.496294 5.660852 6.874270 20 H 2.160169 2.649428 3.944000 4.798819 6.101809 21 H 2.162542 2.652857 3.943628 4.802883 6.094399 22 H 1.093613 2.072751 2.638078 3.980852 4.962634 23 H 1.090216 2.069091 2.639189 3.976363 4.971998 6 7 8 9 10 6 N 0.000000 7 C 1.451694 0.000000 8 H 2.089227 1.088877 0.000000 9 H 2.105895 1.098196 1.778248 0.000000 10 H 2.113440 1.097399 1.771895 1.776613 0.000000 11 C 1.449829 2.454099 3.379620 2.736219 2.746479 12 H 2.108458 3.396494 4.186742 3.681747 3.798085 13 H 2.133603 2.843696 3.798771 3.272050 2.684260 14 H 2.109982 2.644840 3.654665 2.452945 2.982878 15 H 2.051980 2.557607 2.159157 3.354840 3.290852 16 H 2.824628 4.254284 4.611659 4.853636 4.773073 17 O 4.184958 5.004464 4.586157 5.761114 5.671445 18 C 7.141837 8.399080 8.328894 9.072607 8.985824 19 H 8.104767 9.309725 9.158366 9.996728 9.906827 20 H 7.208663 8.505341 8.519732 9.234328 8.979282 21 H 7.192203 8.503531 8.511868 9.068116 9.157821 22 H 6.260591 7.314069 7.027462 7.939419 8.043363 23 H 6.279655 7.316386 7.037160 8.127968 7.840776 11 12 13 14 15 11 C 0.000000 12 H 1.119051 0.000000 13 H 1.131789 1.837107 0.000000 14 H 1.126401 1.826523 1.834696 0.000000 15 H 3.401853 3.657541 3.985288 4.100321 0.000000 16 H 2.841066 2.093488 3.365779 3.759287 3.074723 17 O 5.201056 4.967154 5.762297 6.035652 2.466135 18 C 7.460045 6.655864 7.915432 8.329147 6.201826 19 H 8.500117 7.722673 8.958197 9.369619 7.005603 20 H 7.396465 6.575360 7.709921 8.326735 6.447837 21 H 7.388255 6.492862 7.934704 8.158730 6.437998 22 H 6.938798 6.337331 7.570716 7.726034 4.893810 23 H 6.947737 6.421649 7.336275 7.902544 4.906989 16 17 18 19 20 16 H 0.000000 17 O 3.306279 0.000000 18 C 4.625118 4.141042 0.000000 19 H 5.676966 4.762957 1.092628 0.000000 20 H 4.580702 4.572567 1.089479 1.768579 0.000000 21 H 4.596769 4.570438 1.094071 1.772192 1.770380 22 H 4.373474 2.603719 2.172561 2.510958 3.078299 23 H 4.357036 2.607982 2.170906 2.508957 2.522087 21 22 23 21 H 0.000000 22 H 2.522069 0.000000 23 H 3.079206 1.761116 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284077 -0.263107 -0.002390 2 8 0 -1.997843 0.385397 0.008080 3 6 0 -0.913689 -0.442120 0.004311 4 6 0 0.323202 0.321877 0.024561 5 6 0 1.499649 -0.351969 -0.008829 6 7 0 2.763880 0.127210 -0.042710 7 6 0 3.903091 -0.770543 0.017751 8 1 0 3.561105 -1.803753 -0.016542 9 1 0 4.579682 -0.593530 -0.828964 10 1 0 4.473660 -0.627356 0.944160 11 6 0 3.080531 1.541499 -0.003684 12 1 0 2.173655 2.137877 -0.276051 13 1 0 3.436029 1.846869 1.026519 14 1 0 3.897755 1.761297 -0.747063 15 1 0 1.433665 -1.435086 -0.023161 16 1 0 0.243730 1.398869 0.058534 17 8 0 -1.022612 -1.654624 -0.005054 18 6 0 -4.344355 0.818077 -0.003660 19 1 0 -5.337404 0.362380 -0.009080 20 1 0 -4.262210 1.448246 0.881272 21 1 0 -4.253962 1.454360 -0.889078 22 1 0 -3.353546 -0.901500 -0.887612 23 1 0 -3.361787 -0.907619 0.873474 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9609687 0.4763311 0.4298844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 523.6098384159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.922174609 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14427 -19.08020 -14.36099 -10.27587 -10.22642 Alpha occ. eigenvalues -- -10.22040 -10.21939 -10.21256 -10.15877 -10.15355 Alpha occ. eigenvalues -- -1.08032 -0.99257 -0.97436 -0.78979 -0.76145 Alpha occ. eigenvalues -- -0.74206 -0.69823 -0.63496 -0.58053 -0.54897 Alpha occ. eigenvalues -- -0.53126 -0.49414 -0.48804 -0.47872 -0.46786 Alpha occ. eigenvalues -- -0.44736 -0.42173 -0.41891 -0.40991 -0.40353 Alpha occ. eigenvalues -- -0.39651 -0.38372 -0.37954 -0.35647 -0.34031 Alpha occ. eigenvalues -- -0.32878 -0.28599 -0.26003 -0.21250 Alpha virt. eigenvalues -- -0.02034 -0.00827 0.01305 0.01697 0.03072 Alpha virt. eigenvalues -- 0.03395 0.03537 0.04157 0.04623 0.05053 Alpha virt. eigenvalues -- 0.05878 0.06020 0.07500 0.07877 0.08132 Alpha virt. eigenvalues -- 0.08486 0.08660 0.10085 0.10297 0.10744 Alpha virt. eigenvalues -- 0.11481 0.11925 0.13207 0.13467 0.13931 Alpha virt. eigenvalues -- 0.15564 0.15974 0.16269 0.16583 0.17677 Alpha virt. eigenvalues -- 0.18265 0.18467 0.19248 0.20642 0.20877 Alpha virt. eigenvalues -- 0.20978 0.21128 0.21845 0.22125 0.23395 Alpha virt. eigenvalues -- 0.23587 0.24134 0.24613 0.24923 0.25142 Alpha virt. eigenvalues -- 0.26023 0.26782 0.27954 0.28382 0.29384 Alpha virt. eigenvalues -- 0.29832 0.30254 0.31314 0.31956 0.31991 Alpha virt. eigenvalues -- 0.33893 0.34523 0.36715 0.37654 0.38952 Alpha virt. eigenvalues -- 0.39440 0.40506 0.40645 0.42205 0.43568 Alpha virt. eigenvalues -- 0.45105 0.45315 0.47707 0.48238 0.48683 Alpha virt. eigenvalues -- 0.50331 0.50762 0.51742 0.52636 0.54578 Alpha virt. eigenvalues -- 0.55177 0.56414 0.56714 0.57092 0.57446 Alpha virt. eigenvalues -- 0.58025 0.59820 0.60821 0.61738 0.62295 Alpha virt. eigenvalues -- 0.62799 0.64139 0.64200 0.64772 0.66321 Alpha virt. eigenvalues -- 0.67431 0.67566 0.69145 0.69355 0.70240 Alpha virt. eigenvalues -- 0.71631 0.71894 0.74074 0.74302 0.75610 Alpha virt. eigenvalues -- 0.77375 0.79007 0.79630 0.81848 0.83853 Alpha virt. eigenvalues -- 0.85992 0.86263 0.87457 0.88871 0.91796 Alpha virt. eigenvalues -- 0.92226 0.94029 0.94413 0.94769 0.97910 Alpha virt. eigenvalues -- 0.99405 1.00036 1.01395 1.04372 1.05029 Alpha virt. eigenvalues -- 1.07558 1.08918 1.09770 1.10212 1.12384 Alpha virt. eigenvalues -- 1.14484 1.14526 1.16585 1.16876 1.17897 Alpha virt. eigenvalues -- 1.20082 1.20829 1.21095 1.22648 1.23982 Alpha virt. eigenvalues -- 1.24441 1.26402 1.27634 1.29836 1.32357 Alpha virt. eigenvalues -- 1.32796 1.34712 1.37744 1.41175 1.41304 Alpha virt. eigenvalues -- 1.44153 1.44800 1.46174 1.46530 1.49421 Alpha virt. eigenvalues -- 1.51748 1.56501 1.57181 1.57343 1.60666 Alpha virt. eigenvalues -- 1.61983 1.66632 1.66938 1.72759 1.73182 Alpha virt. eigenvalues -- 1.74341 1.75708 1.76999 1.77829 1.80426 Alpha virt. eigenvalues -- 1.81450 1.82110 1.84267 1.85361 1.89919 Alpha virt. eigenvalues -- 1.90416 1.92485 1.94748 1.96189 2.01247 Alpha virt. eigenvalues -- 2.03937 2.04966 2.13207 2.14744 2.15071 Alpha virt. eigenvalues -- 2.16022 2.18299 2.19918 2.20851 2.23336 Alpha virt. eigenvalues -- 2.24092 2.25307 2.27472 2.30052 2.31227 Alpha virt. eigenvalues -- 2.32336 2.32570 2.33822 2.35314 2.38682 Alpha virt. eigenvalues -- 2.39599 2.39793 2.42866 2.47435 2.49137 Alpha virt. eigenvalues -- 2.50314 2.51168 2.57990 2.62593 2.67413 Alpha virt. eigenvalues -- 2.67483 2.68724 2.69806 2.70605 2.72009 Alpha virt. eigenvalues -- 2.72967 2.75571 2.77308 2.79106 2.81587 Alpha virt. eigenvalues -- 2.83783 2.85765 2.87392 2.90811 2.93208 Alpha virt. eigenvalues -- 2.96170 3.01642 3.08599 3.10348 3.13839 Alpha virt. eigenvalues -- 3.18189 3.19721 3.20010 3.23328 3.23634 Alpha virt. eigenvalues -- 3.25281 3.28381 3.29350 3.32248 3.33456 Alpha virt. eigenvalues -- 3.35015 3.35903 3.39353 3.40062 3.41632 Alpha virt. eigenvalues -- 3.42564 3.43298 3.45008 3.49189 3.50783 Alpha virt. eigenvalues -- 3.51893 3.52908 3.55213 3.56983 3.59770 Alpha virt. eigenvalues -- 3.61896 3.62407 3.63874 3.67279 3.68561 Alpha virt. eigenvalues -- 3.74412 3.74932 3.77100 3.78165 3.84102 Alpha virt. eigenvalues -- 3.90010 3.94469 3.97457 4.01795 4.06964 Alpha virt. eigenvalues -- 4.10050 4.11058 4.17232 4.19541 4.21621 Alpha virt. eigenvalues -- 4.23734 4.24337 4.24849 4.46661 4.51396 Alpha virt. eigenvalues -- 4.81201 4.99639 5.02682 5.09326 5.09669 Alpha virt. eigenvalues -- 5.11560 5.21753 5.32747 5.39445 5.47111 Alpha virt. eigenvalues -- 5.51031 5.82554 5.85910 6.13153 6.80288 Alpha virt. eigenvalues -- 6.93294 6.97157 7.02823 7.08068 7.14391 Alpha virt. eigenvalues -- 7.25923 7.30167 7.48447 7.53922 23.86116 Alpha virt. eigenvalues -- 23.93813 23.97224 24.02747 24.05130 24.09148 Alpha virt. eigenvalues -- 24.21285 35.56566 50.03381 50.06551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.296648 0.125479 0.032228 -0.340373 -0.036823 0.000613 2 O 0.125479 8.421106 0.177065 -0.126621 0.045742 0.000324 3 C 0.032228 0.177065 6.584402 -1.453657 -0.055743 -0.017488 4 C -0.340373 -0.126621 -1.453657 7.559353 0.147180 -0.159505 5 C -0.036823 0.045742 -0.055743 0.147180 5.422832 0.350946 6 N 0.000613 0.000324 -0.017488 -0.159505 0.350946 6.449636 7 C 0.000755 0.000891 0.033175 -0.063525 -0.124137 0.362147 8 H -0.000014 0.000003 0.000117 0.008301 0.011118 -0.051603 9 H 0.000001 -0.000002 -0.000128 -0.002532 -0.002500 -0.055841 10 H -0.000023 -0.000005 -0.004654 0.011216 -0.022044 -0.034111 11 C -0.006470 -0.001268 -0.105421 0.077535 -0.071390 0.300864 12 H 0.000314 -0.000119 0.009969 0.016067 -0.024147 -0.039526 13 H -0.000024 -0.000022 -0.004898 0.006352 -0.006811 -0.045830 14 H 0.000022 0.000020 0.004876 -0.004358 0.001299 -0.051410 15 H 0.002714 0.000653 0.023810 0.008537 0.380422 -0.081058 16 H 0.010127 0.008783 0.036140 0.380558 -0.086926 -0.007014 17 O -0.086412 -0.074572 0.370788 0.020567 -0.013871 0.004788 18 C 0.058118 -0.054994 0.084874 -0.012092 0.013174 -0.000332 19 H -0.058404 0.011530 0.004928 0.002686 -0.000052 0.000000 20 H -0.029791 -0.001361 -0.004442 -0.000786 -0.000660 -0.000000 21 H -0.029278 -0.001308 -0.005767 0.000771 -0.000961 -0.000001 22 H 0.436584 -0.039350 -0.015982 0.013753 -0.003597 -0.000021 23 H 0.433698 -0.039122 -0.015733 0.015478 -0.005476 -0.000030 7 8 9 10 11 12 1 C 0.000755 -0.000014 0.000001 -0.000023 -0.006470 0.000314 2 O 0.000891 0.000003 -0.000002 -0.000005 -0.001268 -0.000119 3 C 0.033175 0.000117 -0.000128 -0.004654 -0.105421 0.009969 4 C -0.063525 0.008301 -0.002532 0.011216 0.077535 0.016067 5 C -0.124137 0.011118 -0.002500 -0.022044 -0.071390 -0.024147 6 N 0.362147 -0.051603 -0.055841 -0.034111 0.300864 -0.039526 7 C 4.933262 0.400547 0.424518 0.407613 -0.055818 0.003543 8 H 0.400547 0.546076 -0.021660 -0.027278 0.002316 -0.000473 9 H 0.424518 -0.021660 0.586555 -0.055387 -0.004066 0.000596 10 H 0.407613 -0.027278 -0.055387 0.586181 0.010071 -0.000616 11 C -0.055818 0.002316 -0.004066 0.010071 4.976404 0.400351 12 H 0.003543 -0.000473 0.000596 -0.000616 0.400351 0.544843 13 H -0.004762 -0.000334 -0.003754 0.009837 0.421674 -0.029961 14 H 0.010505 0.000414 0.010728 -0.005241 0.394251 -0.019142 15 H -0.017493 0.008309 0.000451 0.000263 0.002603 0.000197 16 H -0.001029 0.000073 0.000014 0.000046 -0.011631 0.003587 17 O 0.003050 -0.000273 -0.000017 0.000003 -0.002700 0.000061 18 C -0.000075 -0.000003 -0.000000 -0.000000 0.000853 0.000054 19 H -0.000001 0.000000 0.000000 0.000000 0.000004 -0.000000 20 H -0.000001 0.000000 0.000000 -0.000000 -0.000007 0.000000 21 H -0.000002 -0.000000 -0.000000 0.000000 -0.000004 -0.000000 22 H -0.000027 0.000000 0.000000 -0.000000 0.000031 0.000001 23 H -0.000042 -0.000000 -0.000000 0.000000 0.000051 -0.000001 13 14 15 16 17 18 1 C -0.000024 0.000022 0.002714 0.010127 -0.086412 0.058118 2 O -0.000022 0.000020 0.000653 0.008783 -0.074572 -0.054994 3 C -0.004898 0.004876 0.023810 0.036140 0.370788 0.084874 4 C 0.006352 -0.004358 0.008537 0.380558 0.020567 -0.012092 5 C -0.006811 0.001299 0.380422 -0.086926 -0.013871 0.013174 6 N -0.045830 -0.051410 -0.081058 -0.007014 0.004788 -0.000332 7 C -0.004762 0.010505 -0.017493 -0.001029 0.003050 -0.000075 8 H -0.000334 0.000414 0.008309 0.000073 -0.000273 -0.000003 9 H -0.003754 0.010728 0.000451 0.000014 -0.000017 -0.000000 10 H 0.009837 -0.005241 0.000263 0.000046 0.000003 -0.000000 11 C 0.421674 0.394251 0.002603 -0.011631 -0.002700 0.000853 12 H -0.029961 -0.019142 0.000197 0.003587 0.000061 0.000054 13 H 0.574703 -0.045920 -0.000248 0.000152 -0.000003 -0.000003 14 H -0.045920 0.584546 -0.000175 -0.000066 -0.000007 -0.000002 15 H -0.000248 -0.000175 0.536791 0.007219 0.010269 -0.000230 16 H 0.000152 -0.000066 0.007219 0.593161 0.003558 -0.002305 17 O -0.000003 -0.000007 0.010269 0.003558 8.274298 0.008462 18 C -0.000003 -0.000002 -0.000230 -0.002305 0.008462 5.232225 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000483 0.417201 20 H -0.000000 0.000000 0.000000 0.000000 -0.000204 0.415134 21 H 0.000000 -0.000000 0.000000 0.000003 -0.000194 0.414418 22 H -0.000000 0.000000 0.000012 0.000025 -0.000488 -0.040468 23 H 0.000000 -0.000000 0.000006 0.000045 -0.000308 -0.037550 19 20 21 22 23 1 C -0.058404 -0.029791 -0.029278 0.436584 0.433698 2 O 0.011530 -0.001361 -0.001308 -0.039350 -0.039122 3 C 0.004928 -0.004442 -0.005767 -0.015982 -0.015733 4 C 0.002686 -0.000786 0.000771 0.013753 0.015478 5 C -0.000052 -0.000660 -0.000961 -0.003597 -0.005476 6 N 0.000000 -0.000000 -0.000001 -0.000021 -0.000030 7 C -0.000001 -0.000001 -0.000002 -0.000027 -0.000042 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000004 -0.000007 -0.000004 0.000031 0.000051 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000012 0.000006 16 H -0.000001 0.000000 0.000003 0.000025 0.000045 17 O 0.000483 -0.000204 -0.000194 -0.000488 -0.000308 18 C 0.417201 0.415134 0.414418 -0.040468 -0.037550 19 H 0.562809 -0.028310 -0.028226 -0.003403 -0.003457 20 H -0.028310 0.564610 -0.033132 0.007190 -0.007855 21 H -0.028226 -0.033132 0.564780 -0.007874 0.007118 22 H -0.003403 0.007190 -0.007874 0.575940 -0.044858 23 H -0.003457 -0.007855 0.007118 -0.044858 0.575812 Mulliken charges: 1 1 C 0.190311 2 O -0.452853 3 C 0.321540 4 C -0.104905 5 C 0.082424 6 N 0.074453 7 C -0.313093 8 H 0.124364 9 H 0.123026 10 H 0.124128 11 C -0.328234 12 H 0.134401 13 H 0.129851 14 H 0.119659 15 H 0.116950 16 H 0.065482 17 O -0.517277 18 C -0.496459 19 H 0.122212 20 H 0.119612 21 H 0.119655 22 H 0.122533 23 H 0.122222 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.435066 2 O -0.452853 3 C 0.321540 4 C -0.039423 5 C 0.199374 6 N 0.074453 7 C 0.058424 11 C 0.055677 17 O -0.517277 18 C -0.134981 Electronic spatial extent (au): = 2603.5226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4635 Y= 1.9117 Z= 0.0120 Tot= 3.9561 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9658 YY= -64.9291 ZZ= -63.0079 XY= -1.1173 XZ= 0.0099 YZ= -0.0999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0018 YY= -7.9615 ZZ= -6.0403 XY= -1.1173 XZ= 0.0099 YZ= -0.0999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.0516 YYY= 8.3817 ZZZ= 0.2548 XYY= 14.3371 XXY= -5.1794 XXZ= -0.5945 XZZ= -3.1476 YZZ= -1.2348 YYZ= -0.3409 XYZ= -0.2470 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2741.3829 YYYY= -421.0530 ZZZZ= -96.1725 XXXY= 16.3059 XXXZ= -6.8376 YYYX= -11.2860 YYYZ= -0.7654 ZZZX= 1.1138 ZZZY= 0.5212 XXYY= -560.0568 XXZZ= -510.8277 YYZZ= -83.5777 XXYZ= -1.6746 YYXZ= -1.0252 ZZXY= 3.0947 N-N= 5.236098384159D+02 E-N=-2.167189403136D+03 KE= 4.778206109806D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049592 -0.000076487 0.001633431 2 8 -0.000202514 0.000105304 0.000258181 3 6 0.000167626 -0.000578371 -0.001446028 4 6 -0.000402667 0.000972620 0.000299424 5 6 0.000393128 -0.000382103 -0.000194434 6 7 -0.000921726 0.002273824 0.000609779 7 6 -0.000721710 0.000367190 0.000410522 8 1 -0.000046983 0.000382907 0.000393476 9 1 0.000613296 -0.001325416 -0.001627005 10 1 0.000416313 -0.000220553 0.000522564 11 6 0.008708775 0.010497945 -0.000455343 12 1 -0.018240481 0.006326217 -0.004899070 13 1 0.002156409 -0.007085083 0.018798113 14 1 0.008220297 -0.011563761 -0.013401221 15 1 0.000068806 0.000026303 0.000212364 16 1 -0.000363131 -0.000095849 -0.000024430 17 8 0.000112760 0.000348807 0.000641058 18 6 -0.000002066 0.000009168 0.002274390 19 1 -0.000009502 0.000008688 0.000060859 20 1 0.000472452 0.000686214 -0.001173931 21 1 -0.000471754 -0.000695374 -0.001170821 22 1 0.000351172 0.000560595 -0.000874378 23 1 -0.000348092 -0.000542786 -0.000847501 ------------------------------------------------------------------- Cartesian Forces: Max 0.018798113 RMS 0.004510981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020103171 RMS 0.003554786 Search for a local minimum. Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00577 0.01008 0.01033 0.01156 0.01375 Eigenvalues --- 0.01395 0.01621 0.02066 0.02169 0.02321 Eigenvalues --- 0.02498 0.02668 0.05356 0.05663 0.05709 Eigenvalues --- 0.05804 0.07404 0.07499 0.07519 0.07682 Eigenvalues --- 0.11274 0.13616 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21925 0.22000 Eigenvalues --- 0.22000 0.24842 0.24912 0.24999 0.25000 Eigenvalues --- 0.25000 0.30398 0.30921 0.30923 0.31660 Eigenvalues --- 0.33882 0.33971 0.34346 0.34398 0.34511 Eigenvalues --- 0.34788 0.34873 0.34943 0.35371 0.35940 Eigenvalues --- 0.37731 0.38024 0.38267 0.39516 0.52169 Eigenvalues --- 0.53728 0.54510 0.96535 RFO step: Lambda=-4.10705114D-03 EMin= 5.76581426D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02597209 RMS(Int)= 0.00041031 Iteration 2 RMS(Cart)= 0.00051727 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72217 0.00006 0.00000 0.00015 0.00015 2.72232 R2 2.86164 -0.00001 0.00000 -0.00003 -0.00003 2.86161 R3 2.06663 -0.00109 0.00000 -0.00314 -0.00314 2.06349 R4 2.06021 0.00106 0.00000 0.00302 0.00302 2.06323 R5 2.57737 -0.00017 0.00000 -0.00032 -0.00032 2.57706 R6 2.74759 0.00019 0.00000 0.00049 0.00049 2.74808 R7 2.30059 -0.00033 0.00000 -0.00035 -0.00035 2.30025 R8 2.56280 -0.00080 0.00000 -0.00148 -0.00148 2.56132 R9 2.04176 -0.00034 0.00000 -0.00093 -0.00093 2.04083 R10 2.55570 -0.00038 0.00000 -0.00070 -0.00070 2.55501 R11 2.05077 -0.00006 0.00000 -0.00017 -0.00017 2.05059 R12 2.74330 -0.00034 0.00000 -0.00089 -0.00089 2.74241 R13 2.73978 -0.00109 0.00000 -0.00281 -0.00281 2.73697 R14 2.05768 -0.00031 0.00000 -0.00087 -0.00087 2.05681 R15 2.07529 -0.00218 0.00000 -0.00636 -0.00636 2.06893 R16 2.07378 -0.00066 0.00000 -0.00191 -0.00191 2.07187 R17 2.11470 -0.01976 0.00000 -0.06163 -0.06163 2.05307 R18 2.13877 -0.02010 0.00000 -0.06525 -0.06525 2.07352 R19 2.12859 -0.01945 0.00000 -0.06208 -0.06208 2.06651 R20 2.06477 -0.00001 0.00000 -0.00003 -0.00003 2.06474 R21 2.05882 0.00144 0.00000 0.00408 0.00408 2.06289 R22 2.06750 -0.00144 0.00000 -0.00414 -0.00414 2.06335 A1 1.87944 -0.00000 0.00000 -0.00003 -0.00003 1.87941 A2 1.90223 -0.00008 0.00000 -0.00082 -0.00082 1.90142 A3 1.90070 0.00007 0.00000 0.00070 0.00070 1.90140 A4 1.95156 0.00008 0.00000 0.00042 0.00042 1.95198 A5 1.95288 -0.00007 0.00000 -0.00033 -0.00033 1.95254 A6 1.87619 0.00000 0.00000 0.00005 0.00005 1.87624 A7 2.02261 0.00006 0.00000 0.00026 0.00026 2.02287 A8 1.93625 0.00001 0.00000 0.00009 -0.00001 1.93624 A9 2.13316 0.00015 0.00000 0.00066 0.00056 2.13372 A10 2.21374 -0.00015 0.00000 -0.00054 -0.00064 2.21311 A11 2.06751 0.00017 0.00000 0.00077 0.00075 2.06825 A12 2.05064 0.00008 0.00000 0.00067 0.00065 2.05129 A13 2.16501 -0.00025 0.00000 -0.00136 -0.00138 2.16364 A14 2.25942 -0.00112 0.00000 -0.00498 -0.00500 2.25442 A15 2.03029 0.00054 0.00000 0.00240 0.00238 2.03267 A16 1.99339 0.00059 0.00000 0.00271 0.00269 1.99609 A17 2.10996 -0.00004 0.00000 -0.00050 -0.00052 2.10944 A18 2.15210 -0.00162 0.00000 -0.00679 -0.00680 2.14530 A19 2.01611 0.00164 0.00000 0.00617 0.00615 2.02226 A20 1.91668 0.00033 0.00000 0.00217 0.00217 1.91884 A21 1.93017 0.00004 0.00000 -0.00028 -0.00028 1.92989 A22 1.94173 -0.00034 0.00000 -0.00174 -0.00174 1.93998 A23 1.89881 -0.00032 0.00000 -0.00265 -0.00265 1.89616 A24 1.88987 0.00019 0.00000 0.00215 0.00215 1.89202 A25 1.88548 0.00010 0.00000 0.00033 0.00033 1.88581 A26 1.91380 0.00288 0.00000 0.01780 0.01770 1.93150 A27 1.93510 0.00202 0.00000 0.01228 0.01219 1.94729 A28 1.90820 0.00135 0.00000 0.00797 0.00790 1.91611 A29 1.90954 -0.00247 0.00000 -0.01457 -0.01469 1.89485 A30 1.90005 -0.00208 0.00000 -0.01263 -0.01271 1.88734 A31 1.89672 -0.00181 0.00000 -0.01155 -0.01160 1.88513 A32 1.91621 -0.00001 0.00000 -0.00005 -0.00005 1.91616 A33 1.93853 -0.00006 0.00000 -0.00034 -0.00034 1.93819 A34 1.93699 0.00006 0.00000 0.00035 0.00035 1.93734 A35 1.88998 0.00005 0.00000 0.00038 0.00038 1.89036 A36 1.88981 -0.00004 0.00000 -0.00034 -0.00034 1.88947 A37 1.89096 -0.00000 0.00000 0.00000 0.00000 1.89097 D1 -3.13643 -0.00005 0.00000 -0.00116 -0.00116 -3.13759 D2 -1.01618 -0.00000 0.00000 -0.00115 -0.00115 -1.01732 D3 1.02580 -0.00001 0.00000 -0.00115 -0.00115 1.02465 D4 -3.13920 -0.00005 0.00000 -0.00127 -0.00127 -3.14047 D5 -1.04940 -0.00004 0.00000 -0.00105 -0.00105 -1.05045 D6 1.05537 -0.00004 0.00000 -0.00103 -0.00103 1.05434 D7 1.05476 0.00001 0.00000 -0.00050 -0.00050 1.05427 D8 -3.13862 0.00002 0.00000 -0.00027 -0.00027 -3.13890 D9 -1.03385 0.00002 0.00000 -0.00026 -0.00026 -1.03411 D10 -1.05108 -0.00000 0.00000 -0.00062 -0.00062 -1.05170 D11 1.03872 0.00001 0.00000 -0.00040 -0.00040 1.03832 D12 -3.13969 0.00001 0.00000 -0.00038 -0.00038 -3.14007 D13 -3.13504 -0.00025 0.00000 -0.01244 -0.01244 3.13570 D14 -0.00207 0.00024 0.00000 0.01211 0.01212 0.01005 D15 -3.11432 -0.00009 0.00000 -0.00458 -0.00459 -3.11891 D16 0.01992 0.00019 0.00000 0.00659 0.00659 0.02650 D17 0.03639 -0.00062 0.00000 -0.03054 -0.03054 0.00585 D18 -3.11257 -0.00034 0.00000 -0.01937 -0.01936 -3.13193 D19 3.10021 0.00036 0.00000 0.01328 0.01328 3.11348 D20 -0.02665 0.00003 0.00000 0.00174 0.00173 -0.02491 D21 -0.03351 0.00007 0.00000 0.00131 0.00132 -0.03219 D22 3.12283 -0.00027 0.00000 -0.01023 -0.01023 3.11260 D23 3.06674 -0.00071 0.00000 -0.02964 -0.02962 3.03712 D24 0.03743 -0.00060 0.00000 -0.01762 -0.01764 0.01979 D25 -0.08934 -0.00038 0.00000 -0.01830 -0.01827 -0.10762 D26 -3.11865 -0.00027 0.00000 -0.00627 -0.00630 -3.12494 D27 0.10273 0.00035 0.00000 0.01197 0.01199 0.11472 D28 2.19850 0.00018 0.00000 0.00990 0.00992 2.20842 D29 -1.98927 0.00011 0.00000 0.00898 0.00900 -1.98026 D30 3.14037 0.00004 0.00000 0.00007 0.00005 3.14042 D31 -1.04704 -0.00012 0.00000 -0.00200 -0.00202 -1.04906 D32 1.04837 -0.00019 0.00000 -0.00291 -0.00293 1.04544 D33 -0.31918 -0.00042 0.00000 -0.02624 -0.02625 -0.34542 D34 1.79125 -0.00031 0.00000 -0.02481 -0.02478 1.76647 D35 -2.40108 -0.00043 0.00000 -0.02637 -0.02638 -2.42746 D36 2.92917 -0.00022 0.00000 -0.01446 -0.01448 2.91469 D37 -1.24359 -0.00011 0.00000 -0.01304 -0.01301 -1.25660 D38 0.84727 -0.00023 0.00000 -0.01460 -0.01461 0.83265 Item Value Threshold Converged? Maximum Force 0.020103 0.000450 NO RMS Force 0.003555 0.000300 NO Maximum Displacement 0.098213 0.001800 NO RMS Displacement 0.025910 0.001200 NO Predicted change in Energy=-2.093917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000230 0.003489 0.001267 2 8 0 -0.452069 1.371260 -0.017034 3 6 0 -1.803601 1.552434 -0.000663 4 6 0 -2.138429 2.967526 -0.013520 5 6 0 -3.445678 3.323250 0.027113 6 7 0 -3.994027 4.558809 0.054555 7 6 0 -5.431572 4.737383 -0.032767 8 1 0 -5.928586 3.769660 0.001014 9 1 0 -5.794941 5.346729 0.801088 10 1 0 -5.712024 5.238141 -0.966927 11 6 0 -3.203327 5.771767 0.019575 12 1 0 -2.177846 5.569683 0.316053 13 1 0 -3.195632 6.219578 -0.982116 14 1 0 -3.620349 6.505648 0.714816 15 1 0 -4.167089 2.512808 0.043008 16 1 0 -1.322185 3.673225 -0.058852 17 8 0 -2.583729 0.618851 0.038015 18 6 0 1.513898 0.019021 -0.015273 19 1 0 1.894467 -1.005098 -0.003178 20 1 0 1.891166 0.514503 -0.911842 21 1 0 1.909440 0.541294 0.858212 22 1 0 -0.391706 -0.487230 0.894742 23 1 0 -0.411156 -0.517150 -0.865989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440587 0.000000 3 C 2.377263 1.363719 0.000000 4 C 3.654809 2.322043 1.454222 0.000000 5 C 4.784621 3.574061 2.415156 1.355394 0.000000 6 N 6.058399 4.765612 3.720122 2.445416 1.352052 7 C 7.204886 6.010531 4.827743 3.738657 2.438674 8 H 7.023493 5.978702 4.683118 3.874135 2.522854 9 H 7.922664 6.709692 5.565095 4.437824 3.195707 10 H 7.807918 6.597135 5.458377 4.339961 3.129097 11 C 6.597969 5.189915 4.445494 2.999812 2.460493 12 H 5.985283 4.551484 4.047055 2.623241 2.595640 13 H 7.058144 5.653733 4.968222 3.554110 3.077300 14 H 7.476128 6.077462 5.324173 3.904468 3.260537 15 H 4.864272 3.886915 2.551529 2.079766 1.085128 16 H 3.901044 2.461279 2.175524 1.079963 2.153856 17 O 2.656029 2.261221 1.217240 2.391071 2.838459 18 C 1.514297 2.386122 3.654773 4.693951 5.959624 19 H 2.146425 3.339686 4.496296 5.660927 6.874057 20 H 2.161546 2.650560 3.944471 4.802285 6.103491 21 H 2.161117 2.651721 3.942936 4.799142 6.091576 22 H 1.091951 2.070981 2.637314 3.976345 4.959767 23 H 1.091814 2.070867 2.640240 3.981600 4.975402 6 7 8 9 10 6 N 0.000000 7 C 1.451223 0.000000 8 H 2.090009 1.088417 0.000000 9 H 2.102718 1.094831 1.773451 0.000000 10 H 2.111026 1.096388 1.772074 1.773286 0.000000 11 C 1.448344 2.457187 3.381688 2.740052 2.748000 12 H 2.094938 3.376557 4.172216 3.656275 3.774437 13 H 2.114302 2.845627 3.799694 3.270794 2.701051 14 H 2.089441 2.639351 3.650082 2.465641 2.968154 15 H 2.053339 2.559959 2.164327 3.354951 3.291540 16 H 2.817066 4.245018 4.607799 4.852387 4.748079 17 O 4.184791 5.007746 4.595327 5.766021 5.668684 18 C 7.138052 8.396595 8.334154 9.081302 8.964308 19 H 8.101528 9.308480 9.165069 10.005976 9.887646 20 H 7.205958 8.498705 8.519265 9.239090 8.951218 21 H 7.185904 8.502439 8.520081 9.080361 9.136642 22 H 6.256608 7.318272 7.041087 7.952283 8.034393 23 H 6.280901 7.314981 7.040629 8.133226 7.825137 11 12 13 14 15 11 C 0.000000 12 H 1.086438 0.000000 13 H 1.097259 1.772990 0.000000 14 H 1.093549 1.765180 1.772512 0.000000 15 H 3.398559 3.657338 3.966705 4.085709 0.000000 16 H 2.819348 2.114063 3.293347 3.728638 3.074154 17 O 5.190066 4.975216 5.725664 6.015565 2.468629 18 C 7.439591 6.674474 7.846105 8.304809 6.204513 19 H 8.480207 7.740373 8.891758 9.345588 7.008584 20 H 7.379717 6.604501 7.643843 8.301605 6.450381 21 H 7.362170 6.502656 7.854392 8.134658 6.440158 22 H 6.917093 6.341243 7.507720 7.704340 4.896856 23 H 6.937645 6.447321 7.290425 7.881469 4.910596 16 17 18 19 20 16 H 0.000000 17 O 3.306067 0.000000 18 C 4.625848 4.141640 0.000000 19 H 5.677733 4.763732 1.092611 0.000000 20 H 4.585929 4.575785 1.091637 1.770556 0.000000 21 H 4.592755 4.568075 1.091878 1.770182 1.770351 22 H 4.368583 2.600454 2.171576 2.510186 3.078753 23 H 4.363564 2.613005 2.171872 2.509668 2.523312 21 22 23 21 H 0.000000 22 H 2.520807 0.000000 23 H 3.078691 1.761093 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281996 -0.262529 -0.001213 2 8 0 -1.994604 0.383703 0.016088 3 6 0 -0.911769 -0.445200 0.005213 4 6 0 0.326488 0.317265 0.016458 5 6 0 1.501656 -0.357122 -0.019251 6 7 0 2.763682 0.127200 -0.046984 7 6 0 3.905265 -0.763951 0.046213 8 1 0 3.571257 -1.799431 0.016697 9 1 0 4.594568 -0.594676 -0.787372 10 1 0 4.456407 -0.604506 0.980496 11 6 0 3.063877 1.543797 -0.018081 12 1 0 2.197002 2.125667 -0.318585 13 1 0 3.373921 1.870144 0.982593 14 1 0 3.879022 1.763685 -0.713089 15 1 0 1.437451 -1.440293 -0.030244 16 1 0 0.249519 1.393729 0.056702 17 8 0 -1.021645 -1.657014 -0.028041 18 6 0 -4.340412 0.820407 0.008696 19 1 0 -5.334192 0.366461 -0.002835 20 1 0 -4.257478 1.441570 0.902536 21 1 0 -4.248690 1.465256 -0.867635 22 1 0 -3.351528 -0.890371 -0.891908 23 1 0 -3.361686 -0.917144 0.868952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9578461 0.4774093 0.4306782 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.2083448931 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000193 0.000136 -0.000368 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924291968 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004064 -0.000007206 0.000060696 2 8 -0.000041900 -0.000046009 -0.000896630 3 6 0.000143521 0.000057214 0.002721316 4 6 0.000197630 0.000027386 -0.000696788 5 6 -0.000092523 -0.000094857 -0.001459909 6 7 -0.000607472 -0.000111270 0.001255794 7 6 0.000082399 0.000281980 -0.000060444 8 1 0.000087075 0.000002914 0.000134480 9 1 -0.000094514 -0.000042693 -0.000094208 10 1 -0.000049028 -0.000131209 -0.000065124 11 6 0.000154163 0.001078409 -0.000560136 12 1 0.000232442 -0.000363402 0.000461664 13 1 0.000298749 -0.000531124 0.000042035 14 1 -0.000233432 -0.000263914 -0.000099179 15 1 0.000015358 0.000021933 0.000334455 16 1 -0.000102507 0.000133743 -0.000004703 17 8 0.000011152 -0.000007833 -0.000956262 18 6 -0.000001313 -0.000002128 0.000163771 19 1 0.000002529 -0.000002845 -0.000033638 20 1 0.000012491 0.000006276 -0.000072422 21 1 -0.000016380 -0.000006098 -0.000069815 22 1 -0.000011978 0.000044280 -0.000049782 23 1 0.000009475 -0.000043546 -0.000055171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721316 RMS 0.000489652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977102 RMS 0.000277459 Search for a local minimum. Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.09D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2066D-01 Trust test= 1.01D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.01006 0.01019 0.01156 0.01371 Eigenvalues --- 0.01392 0.01664 0.02065 0.02169 0.02309 Eigenvalues --- 0.02503 0.02669 0.05357 0.05663 0.05708 Eigenvalues --- 0.05804 0.07349 0.07414 0.07510 0.07555 Eigenvalues --- 0.11274 0.13615 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16201 0.21903 0.21925 Eigenvalues --- 0.22000 0.24608 0.24866 0.24998 0.25000 Eigenvalues --- 0.25000 0.30324 0.30905 0.30921 0.32344 Eigenvalues --- 0.33878 0.33972 0.34343 0.34396 0.34511 Eigenvalues --- 0.34785 0.34870 0.34942 0.35371 0.35940 Eigenvalues --- 0.37731 0.38024 0.38283 0.39516 0.52169 Eigenvalues --- 0.53736 0.54510 0.96534 RFO step: Lambda=-2.81116515D-04 EMin= 5.76576192D-03 Quartic linear search produced a step of 0.00201. Iteration 1 RMS(Cart)= 0.04728368 RMS(Int)= 0.00075459 Iteration 2 RMS(Cart)= 0.00141651 RMS(Int)= 0.00018683 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00018683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72232 0.00001 0.00000 0.00003 0.00003 2.72235 R2 2.86161 -0.00000 -0.00000 -0.00001 -0.00001 2.86160 R3 2.06349 -0.00006 -0.00001 -0.00037 -0.00037 2.06312 R4 2.06323 0.00006 0.00001 0.00037 0.00038 2.06361 R5 2.57706 -0.00002 -0.00000 -0.00006 -0.00007 2.57699 R6 2.74808 0.00004 0.00000 0.00014 0.00014 2.74822 R7 2.30025 -0.00003 -0.00000 -0.00005 -0.00006 2.30019 R8 2.56132 0.00016 -0.00000 0.00020 0.00019 2.56152 R9 2.04083 0.00001 -0.00000 -0.00003 -0.00003 2.04080 R10 2.55501 -0.00000 -0.00000 -0.00005 -0.00005 2.55496 R11 2.05059 -0.00002 -0.00000 -0.00007 -0.00007 2.05052 R12 2.74241 -0.00001 -0.00000 -0.00007 -0.00008 2.74234 R13 2.73697 0.00018 -0.00001 0.00030 0.00029 2.73727 R14 2.05681 -0.00004 -0.00000 -0.00016 -0.00017 2.05664 R15 2.06893 -0.00006 -0.00001 -0.00060 -0.00061 2.06832 R16 2.07187 0.00001 -0.00000 -0.00010 -0.00010 2.07177 R17 2.05307 0.00041 -0.00012 -0.00265 -0.00278 2.05029 R18 2.07352 -0.00025 -0.00013 -0.00502 -0.00515 2.06837 R19 2.06651 -0.00015 -0.00013 -0.00447 -0.00460 2.06191 R20 2.06474 0.00000 -0.00000 0.00001 0.00001 2.06474 R21 2.06289 0.00007 0.00001 0.00045 0.00046 2.06336 R22 2.06335 -0.00006 -0.00001 -0.00045 -0.00046 2.06289 A1 1.87941 0.00000 -0.00000 0.00001 0.00001 1.87942 A2 1.90142 -0.00004 -0.00000 -0.00034 -0.00035 1.90107 A3 1.90140 0.00003 0.00000 0.00030 0.00030 1.90170 A4 1.95198 0.00005 0.00000 0.00039 0.00039 1.95237 A5 1.95254 -0.00005 -0.00000 -0.00038 -0.00038 1.95216 A6 1.87624 0.00000 0.00000 0.00002 0.00002 1.87626 A7 2.02287 -0.00001 0.00000 -0.00004 -0.00004 2.02283 A8 1.93624 0.00008 -0.00000 0.00072 -0.00034 1.93589 A9 2.13372 -0.00005 0.00000 0.00023 -0.00083 2.13289 A10 2.21311 -0.00001 -0.00000 0.00032 -0.00075 2.21236 A11 2.06825 0.00022 0.00000 0.00104 0.00104 2.06929 A12 2.05129 0.00006 0.00000 0.00061 0.00061 2.05190 A13 2.16364 -0.00028 -0.00000 -0.00167 -0.00168 2.16196 A14 2.25442 -0.00066 -0.00001 -0.00334 -0.00335 2.25107 A15 2.03267 0.00034 0.00000 0.00173 0.00174 2.03441 A16 1.99609 0.00032 0.00001 0.00159 0.00159 1.99768 A17 2.10944 0.00036 -0.00000 0.00098 0.00095 2.11039 A18 2.14530 -0.00098 -0.00001 -0.00481 -0.00485 2.14045 A19 2.02226 0.00060 0.00001 0.00242 0.00240 2.02466 A20 1.91884 -0.00020 0.00000 -0.00147 -0.00146 1.91738 A21 1.92989 0.00021 -0.00000 0.00146 0.00146 1.93135 A22 1.93998 0.00007 -0.00000 0.00048 0.00048 1.94046 A23 1.89616 -0.00006 -0.00001 -0.00091 -0.00092 1.89524 A24 1.89202 0.00002 0.00000 -0.00008 -0.00008 1.89194 A25 1.88581 -0.00003 0.00000 0.00049 0.00049 1.88630 A26 1.93150 -0.00048 0.00004 -0.00245 -0.00242 1.92909 A27 1.94729 -0.00009 0.00002 0.00054 0.00057 1.94786 A28 1.91611 -0.00030 0.00002 -0.00109 -0.00108 1.91503 A29 1.89485 0.00023 -0.00003 0.00002 -0.00001 1.89484 A30 1.88734 0.00027 -0.00003 0.00015 0.00012 1.88746 A31 1.88513 0.00041 -0.00002 0.00297 0.00294 1.88807 A32 1.91616 0.00000 -0.00000 0.00003 0.00003 1.91619 A33 1.93819 -0.00003 -0.00000 -0.00031 -0.00031 1.93788 A34 1.93734 0.00002 0.00000 0.00028 0.00028 1.93761 A35 1.89036 -0.00001 0.00000 -0.00026 -0.00026 1.89010 A36 1.88947 0.00001 -0.00000 0.00028 0.00028 1.88974 A37 1.89097 0.00000 0.00000 -0.00000 -0.00000 1.89097 D1 -3.13759 -0.00004 -0.00000 -0.00102 -0.00102 -3.13861 D2 -1.01732 0.00000 -0.00000 -0.00074 -0.00075 -1.01807 D3 1.02465 0.00000 -0.00000 -0.00074 -0.00074 1.02391 D4 -3.14047 0.00001 -0.00000 -0.00072 -0.00072 -3.14119 D5 -1.05045 -0.00002 -0.00000 -0.00123 -0.00123 -1.05168 D6 1.05434 -0.00003 -0.00000 -0.00125 -0.00126 1.05309 D7 1.05427 0.00002 -0.00000 -0.00053 -0.00053 1.05373 D8 -3.13890 -0.00001 -0.00000 -0.00104 -0.00104 -3.13994 D9 -1.03411 -0.00001 -0.00000 -0.00107 -0.00107 -1.03518 D10 -1.05170 0.00002 -0.00000 -0.00057 -0.00057 -1.05227 D11 1.03832 -0.00001 -0.00000 -0.00108 -0.00108 1.03724 D12 -3.14007 -0.00001 -0.00000 -0.00110 -0.00111 -3.14118 D13 3.13570 0.00070 -0.00003 0.04112 0.04107 -3.10641 D14 0.01005 -0.00065 0.00002 -0.03928 -0.03923 -0.02919 D15 -3.11891 -0.00089 -0.00001 -0.05529 -0.05528 3.10900 D16 0.02650 -0.00082 0.00001 -0.05128 -0.05124 -0.02474 D17 0.00585 0.00054 -0.00006 0.02963 0.02954 0.03539 D18 -3.13193 0.00061 -0.00004 0.03364 0.03358 -3.09835 D19 3.11348 -0.00010 0.00003 -0.00267 -0.00264 3.11084 D20 -0.02491 0.00004 0.00000 0.00211 0.00211 -0.02280 D21 -0.03219 -0.00017 0.00000 -0.00695 -0.00695 -0.03914 D22 3.11260 -0.00004 -0.00002 -0.00217 -0.00219 3.11041 D23 3.03712 -0.00025 -0.00006 -0.01612 -0.01617 3.02095 D24 0.01979 -0.00010 -0.00004 -0.00212 -0.00217 0.01762 D25 -0.10762 -0.00038 -0.00004 -0.02082 -0.02084 -0.12846 D26 -3.12494 -0.00024 -0.00001 -0.00682 -0.00685 -3.13179 D27 0.11472 0.00022 0.00002 0.01596 0.01600 0.13073 D28 2.20842 0.00014 0.00002 0.01482 0.01485 2.22327 D29 -1.98026 0.00029 0.00002 0.01672 0.01676 -1.96351 D30 3.14042 -0.00003 0.00000 0.00242 0.00240 -3.14036 D31 -1.04906 -0.00010 -0.00000 0.00127 0.00125 -1.04781 D32 1.04544 0.00004 -0.00001 0.00318 0.00316 1.04859 D33 -0.34542 -0.00040 -0.00005 -0.03691 -0.03695 -0.38238 D34 1.76647 -0.00050 -0.00005 -0.03820 -0.03824 1.72823 D35 -2.42746 -0.00024 -0.00005 -0.03487 -0.03491 -2.46237 D36 2.91469 -0.00025 -0.00003 -0.02349 -0.02353 2.89116 D37 -1.25660 -0.00035 -0.00003 -0.02479 -0.02482 -1.28142 D38 0.83265 -0.00009 -0.00003 -0.02145 -0.02149 0.81116 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.154552 0.001800 NO RMS Displacement 0.047335 0.001200 NO Predicted change in Energy=-1.431565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000525 0.006577 0.004748 2 8 0 -0.453735 1.373942 0.020645 3 6 0 -1.804237 1.553173 0.081122 4 6 0 -2.142570 2.967074 0.043837 5 6 0 -3.451008 3.320902 0.056656 6 7 0 -3.997581 4.557517 0.060923 7 6 0 -5.430889 4.739657 -0.074672 8 1 0 -5.931451 3.774004 -0.037128 9 1 0 -5.818910 5.365515 0.735074 10 1 0 -5.680542 5.222065 -1.026986 11 6 0 -3.198211 5.765082 0.030176 12 1 0 -2.192562 5.564784 0.384730 13 1 0 -3.135111 6.180988 -0.980290 14 1 0 -3.644228 6.518594 0.681189 15 1 0 -4.172631 2.510698 0.072452 16 1 0 -1.328072 3.674845 -0.000158 17 8 0 -2.583061 0.617778 0.089408 18 6 0 1.512305 0.024146 -0.059428 19 1 0 1.893873 -0.999579 -0.073534 20 1 0 1.860404 0.532124 -0.961088 21 1 0 1.935042 0.535098 0.807685 22 1 0 -0.363518 -0.497200 0.902730 23 1 0 -0.437990 -0.502202 -0.856798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440605 0.000000 3 C 2.377219 1.363685 0.000000 4 C 3.654371 2.321803 1.454295 0.000000 5 C 4.784693 3.574296 2.416055 1.355496 0.000000 6 N 6.057283 4.763991 3.719845 2.443536 1.352027 7 C 7.203972 6.009091 4.830171 3.737530 2.439270 8 H 7.026461 5.980720 4.688280 3.874702 2.523231 9 H 7.943879 6.725189 5.574873 4.443625 3.201196 10 H 7.780000 6.574579 5.451093 4.330000 3.124024 11 C 6.586822 5.178257 4.436883 2.990554 2.457361 12 H 5.986910 4.551838 4.041781 2.620459 2.593517 13 H 6.994233 5.594581 4.930973 3.516137 3.058618 14 H 7.492698 6.089582 5.329264 3.908259 3.263834 15 H 4.866382 3.889098 2.554646 2.080924 1.085089 16 H 3.901102 2.461513 2.175966 1.079945 2.152989 17 O 2.655227 2.260651 1.217210 2.390670 2.839240 18 C 1.514292 2.386143 3.654741 4.693570 5.959577 19 H 2.146444 3.339722 4.496274 5.660476 6.873956 20 H 2.161502 2.650981 3.944406 4.791937 6.084750 21 H 2.161125 2.651292 3.942915 4.808834 6.110179 22 H 1.091754 2.070600 2.637184 3.987971 4.982603 23 H 1.092013 2.071249 2.640245 3.968956 4.952656 6 7 8 9 10 6 N 0.000000 7 C 1.451183 0.000000 8 H 2.088866 1.088328 0.000000 9 H 2.103469 1.094508 1.772532 0.000000 10 H 2.111286 1.096334 1.771908 1.773296 0.000000 11 C 1.448499 2.459133 3.382236 2.743100 2.752167 12 H 2.092255 3.373224 4.167032 3.648678 3.778413 13 H 2.112732 2.858002 3.808234 3.287895 2.720466 14 H 2.086962 2.632128 3.644193 2.462059 2.957266 15 H 2.054323 2.563809 2.168271 3.361441 3.291516 16 H 2.812316 4.239397 4.604596 4.854541 4.732047 17 O 4.186075 5.012677 4.603205 5.781749 5.660405 18 C 7.136160 8.393105 8.334953 9.105393 8.927014 19 H 8.099915 9.305427 9.166468 10.032712 9.848335 20 H 7.180827 8.464751 8.489788 9.230954 8.880640 21 H 7.206491 8.527239 8.549031 9.135752 9.128570 22 H 6.282134 7.352430 7.080141 8.010046 8.043913 23 H 6.254091 7.281335 7.009702 8.119019 7.764055 11 12 13 14 15 11 C 0.000000 12 H 1.084969 0.000000 13 H 1.094532 1.769572 0.000000 14 H 1.091114 1.762094 1.770223 0.000000 15 H 3.397395 3.653167 3.956734 4.088154 0.000000 16 H 2.804894 2.113612 3.241420 3.730379 3.074415 17 O 5.184270 4.971175 5.691953 6.024609 2.471875 18 C 7.426664 6.679969 7.768730 8.325636 6.206354 19 H 8.467628 7.745955 8.813254 9.368197 7.010408 20 H 7.345477 6.600411 7.540902 8.296739 6.432765 21 H 7.369365 6.520257 7.796113 8.182083 6.461209 22 H 6.929142 6.353060 7.471659 7.748129 4.924038 23 H 6.905388 6.436477 7.207964 7.870003 4.887598 16 17 18 19 20 16 H 0.000000 17 O 3.305855 0.000000 18 C 4.625890 4.140842 0.000000 19 H 5.677724 4.762912 1.092614 0.000000 20 H 4.578914 4.566756 1.091881 1.770589 0.000000 21 H 4.599840 4.575589 1.091634 1.770163 1.770350 22 H 4.376246 2.613626 2.171696 2.510237 3.078823 23 H 4.355892 2.598267 2.171749 2.509676 2.522562 21 22 23 21 H 0.000000 22 H 2.521517 0.000000 23 H 3.078600 1.761110 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280094 -0.262006 0.015054 2 8 0 -1.992386 0.383434 -0.008595 3 6 0 -0.911115 -0.446099 -0.057205 4 6 0 0.328292 0.314205 -0.029239 5 6 0 1.503330 -0.361552 -0.032181 6 7 0 2.764505 0.125600 -0.042095 7 6 0 3.906218 -0.757829 0.106149 8 1 0 3.576806 -1.794832 0.082269 9 1 0 4.623797 -0.600906 -0.705272 10 1 0 4.423288 -0.580779 1.056538 11 6 0 3.053900 1.544846 -0.030163 12 1 0 2.201727 2.109973 -0.392919 13 1 0 3.302851 1.896930 0.975849 14 1 0 3.902669 1.753077 -0.683432 15 1 0 1.440110 -1.444797 -0.033506 16 1 0 0.253385 1.391145 0.000276 17 8 0 -1.022487 -1.658178 -0.049325 18 6 0 -4.336853 0.821483 0.063976 19 1 0 -5.330804 0.368176 0.083464 20 1 0 -4.224099 1.438787 0.957523 21 1 0 -4.273506 1.469988 -0.811862 22 1 0 -3.379351 -0.886829 -0.874705 23 1 0 -3.331489 -0.919469 0.885452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9492633 0.4779684 0.4312409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3440485082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.51D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000772 0.000061 -0.000210 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924181313 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011446 0.000006508 0.000038789 2 8 0.000221352 0.000009736 0.002593470 3 6 -0.000164392 -0.000114902 -0.009409483 4 6 0.000172659 0.000095896 0.002459803 5 6 0.000004468 -0.000132123 -0.000561838 6 7 -0.000571073 -0.000018122 0.001319368 7 6 0.000131608 -0.000020891 -0.000279995 8 1 -0.000030893 -0.000074058 0.000079453 9 1 0.000083501 0.000101143 0.000022298 10 1 -0.000136384 -0.000103447 -0.000113122 11 6 -0.000387511 -0.000334113 -0.000309603 12 1 0.001281115 -0.000464005 0.000920818 13 1 0.000377341 0.000298067 -0.001454216 14 1 -0.000860895 0.000736351 0.000585319 15 1 -0.000027144 0.000013373 0.000167279 16 1 -0.000046900 0.000044447 0.000052363 17 8 -0.000059160 -0.000045418 0.003736625 18 6 -0.000004702 0.000000739 -0.000008990 19 1 -0.000001910 -0.000000230 -0.000035917 20 1 -0.000038677 -0.000048200 0.000055068 21 1 0.000048112 0.000049444 0.000052825 22 1 0.000038193 -0.000137309 0.000042960 23 1 -0.000040156 0.000137114 0.000046724 ------------------------------------------------------------------- Cartesian Forces: Max 0.009409483 RMS 0.001346560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412807 RMS 0.000651664 Search for a local minimum. Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.11D-04 DEPred=-1.43D-04 R=-7.73D-01 Trust test=-7.73D-01 RLast= 1.35D-01 DXMaxT set to 2.10D-01 ITU= -1 1 0 Eigenvalues --- 0.00576 0.00640 0.01010 0.01156 0.01331 Eigenvalues --- 0.01385 0.02056 0.02169 0.02208 0.02498 Eigenvalues --- 0.02667 0.05352 0.05663 0.05708 0.05803 Eigenvalues --- 0.07183 0.07390 0.07451 0.07521 0.07551 Eigenvalues --- 0.11275 0.13633 0.15897 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16202 0.21225 0.21925 Eigenvalues --- 0.22000 0.23718 0.24833 0.24969 0.24999 Eigenvalues --- 0.25000 0.29828 0.30720 0.30921 0.32308 Eigenvalues --- 0.33871 0.33974 0.34340 0.34396 0.34511 Eigenvalues --- 0.34784 0.34867 0.34944 0.35371 0.35940 Eigenvalues --- 0.37732 0.38024 0.38351 0.39516 0.52172 Eigenvalues --- 0.53741 0.54515 0.96536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.74256498D-04. DidBck=T Rises=T En-DIIS coefs: 0.42945 0.57055 Iteration 1 RMS(Cart)= 0.01689484 RMS(Int)= 0.00018133 Iteration 2 RMS(Cart)= 0.00044692 RMS(Int)= 0.00001873 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72235 -0.00001 -0.00002 0.00004 0.00002 2.72236 R2 2.86160 0.00000 0.00001 -0.00001 -0.00001 2.86159 R3 2.06312 0.00009 0.00021 -0.00043 -0.00021 2.06290 R4 2.06361 -0.00008 -0.00021 0.00043 0.00021 2.06382 R5 2.57699 0.00011 0.00004 -0.00001 0.00003 2.57702 R6 2.74822 0.00007 -0.00008 0.00023 0.00015 2.74837 R7 2.30019 0.00010 0.00003 -0.00004 -0.00001 2.30019 R8 2.56152 0.00014 -0.00011 0.00025 0.00014 2.56165 R9 2.04080 -0.00001 0.00002 -0.00008 -0.00006 2.04074 R10 2.55496 0.00016 0.00003 0.00003 0.00005 2.55501 R11 2.05052 0.00001 0.00004 -0.00007 -0.00003 2.05049 R12 2.74234 -0.00003 0.00004 -0.00014 -0.00010 2.74224 R13 2.73727 0.00043 -0.00017 0.00061 0.00045 2.73771 R14 2.05664 0.00008 0.00010 -0.00013 -0.00003 2.05661 R15 2.06832 0.00004 0.00035 -0.00084 -0.00049 2.06783 R16 2.07177 0.00008 0.00006 -0.00009 -0.00003 2.07174 R17 2.05029 0.00157 0.00158 -0.00340 -0.00182 2.04848 R18 2.06837 0.00148 0.00294 -0.00615 -0.00321 2.06515 R19 2.06191 0.00121 0.00262 -0.00577 -0.00315 2.05876 R20 2.06474 -0.00000 -0.00000 0.00001 0.00000 2.06474 R21 2.06336 -0.00008 -0.00026 0.00056 0.00030 2.06365 R22 2.06289 0.00008 0.00026 -0.00056 -0.00030 2.06259 A1 1.87942 -0.00000 -0.00001 0.00001 0.00000 1.87943 A2 1.90107 0.00012 0.00020 0.00007 0.00027 1.90134 A3 1.90170 -0.00012 -0.00017 -0.00013 -0.00030 1.90140 A4 1.95237 -0.00009 -0.00022 0.00032 0.00010 1.95247 A5 1.95216 0.00009 0.00022 -0.00030 -0.00008 1.95208 A6 1.87626 -0.00000 -0.00001 0.00002 0.00001 1.87627 A7 2.02283 0.00002 0.00002 -0.00001 0.00002 2.02285 A8 1.93589 0.00015 0.00020 0.00060 0.00090 1.93679 A9 2.13289 0.00007 0.00047 -0.00001 0.00057 2.13346 A10 2.21236 0.00007 0.00043 0.00000 0.00054 2.21290 A11 2.06929 0.00009 -0.00059 0.00129 0.00070 2.06999 A12 2.05190 0.00002 -0.00035 0.00075 0.00041 2.05230 A13 2.16196 -0.00011 0.00096 -0.00208 -0.00113 2.16084 A14 2.25107 -0.00017 0.00191 -0.00408 -0.00217 2.24890 A15 2.03441 0.00012 -0.00099 0.00217 0.00119 2.03559 A16 1.99768 0.00005 -0.00091 0.00189 0.00098 1.99867 A17 2.11039 -0.00007 -0.00054 0.00069 0.00015 2.11053 A18 2.14045 -0.00034 0.00277 -0.00621 -0.00345 2.13700 A19 2.02466 0.00038 -0.00137 0.00317 0.00179 2.02645 A20 1.91738 -0.00004 0.00084 -0.00164 -0.00081 1.91657 A21 1.93135 -0.00016 -0.00083 0.00123 0.00039 1.93174 A22 1.94046 0.00020 -0.00027 0.00094 0.00067 1.94113 A23 1.89524 0.00005 0.00052 -0.00106 -0.00054 1.89471 A24 1.89194 -0.00007 0.00005 -0.00015 -0.00011 1.89183 A25 1.88630 0.00002 -0.00028 0.00065 0.00037 1.88668 A26 1.92909 -0.00034 0.00138 -0.00283 -0.00145 1.92764 A27 1.94786 0.00009 -0.00032 0.00134 0.00101 1.94887 A28 1.91503 -0.00037 0.00062 -0.00176 -0.00114 1.91389 A29 1.89484 0.00017 0.00001 -0.00007 -0.00007 1.89477 A30 1.88746 0.00024 -0.00007 -0.00002 -0.00009 1.88738 A31 1.88807 0.00023 -0.00168 0.00345 0.00177 1.88984 A32 1.91619 -0.00000 -0.00002 0.00003 0.00001 1.91620 A33 1.93788 -0.00003 0.00018 -0.00046 -0.00028 1.93760 A34 1.93761 0.00004 -0.00016 0.00043 0.00027 1.93788 A35 1.89010 -0.00001 0.00015 -0.00036 -0.00021 1.88989 A36 1.88974 0.00000 -0.00016 0.00037 0.00021 1.88995 A37 1.89097 -0.00000 0.00000 -0.00001 -0.00000 1.89096 D1 -3.13861 0.00003 0.00058 -0.00106 -0.00048 -3.13909 D2 -1.01807 -0.00001 0.00043 -0.00063 -0.00020 -1.01827 D3 1.02391 -0.00001 0.00042 -0.00063 -0.00021 1.02370 D4 -3.14119 0.00008 0.00041 -0.00025 0.00016 -3.14103 D5 -1.05168 0.00006 0.00070 -0.00096 -0.00026 -1.05194 D6 1.05309 0.00006 0.00072 -0.00099 -0.00027 1.05281 D7 1.05373 -0.00001 0.00031 -0.00054 -0.00023 1.05350 D8 -3.13994 -0.00004 0.00060 -0.00125 -0.00066 -3.14060 D9 -1.03518 -0.00004 0.00061 -0.00128 -0.00067 -1.03585 D10 -1.05227 -0.00001 0.00033 -0.00058 -0.00026 -1.05253 D11 1.03724 -0.00004 0.00062 -0.00130 -0.00068 1.03656 D12 -3.14118 -0.00004 0.00063 -0.00132 -0.00069 3.14131 D13 -3.10641 -0.00230 -0.02344 -0.00446 -0.02790 -3.13431 D14 -0.02919 0.00219 0.02239 0.00479 0.02717 -0.00201 D15 3.10900 0.00233 0.03154 -0.01044 0.02110 3.13010 D16 -0.02474 0.00234 0.02924 -0.00544 0.02380 -0.00094 D17 0.03539 -0.00241 -0.01686 -0.02021 -0.03707 -0.00168 D18 -3.09835 -0.00240 -0.01916 -0.01521 -0.03437 -3.13271 D19 3.11084 0.00011 0.00151 -0.00088 0.00063 3.11147 D20 -0.02280 -0.00003 -0.00121 0.00187 0.00066 -0.02214 D21 -0.03914 0.00009 0.00396 -0.00620 -0.00224 -0.04138 D22 3.11041 -0.00005 0.00125 -0.00346 -0.00221 3.10819 D23 3.02095 -0.00044 0.00922 -0.02602 -0.01679 3.00416 D24 0.01762 -0.00024 0.00124 -0.00524 -0.00400 0.01362 D25 -0.12846 -0.00030 0.01189 -0.02871 -0.01682 -0.14528 D26 -3.13179 -0.00010 0.00391 -0.00793 -0.00403 -3.13582 D27 0.13073 0.00024 -0.00913 0.02346 0.01433 0.14506 D28 2.22327 0.00018 -0.00847 0.02187 0.01339 2.23667 D29 -1.96351 0.00023 -0.00956 0.02413 0.01457 -1.94894 D30 -3.14036 0.00001 -0.00137 0.00330 0.00193 -3.13843 D31 -1.04781 -0.00005 -0.00071 0.00170 0.00099 -1.04682 D32 1.04859 -0.00001 -0.00180 0.00396 0.00216 1.05075 D33 -0.38238 -0.00052 0.02108 -0.05409 -0.03301 -0.41539 D34 1.72823 -0.00047 0.02182 -0.05523 -0.03341 1.69482 D35 -2.46237 -0.00037 0.01992 -0.05122 -0.03130 -2.49367 D36 2.89116 -0.00030 0.01342 -0.03413 -0.02070 2.87046 D37 -1.28142 -0.00025 0.01416 -0.03526 -0.02110 -1.30252 D38 0.81116 -0.00015 0.01226 -0.03125 -0.01899 0.79217 Item Value Threshold Converged? Maximum Force 0.002413 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.066395 0.001800 NO RMS Displacement 0.016946 0.001200 NO Predicted change in Energy=-2.398860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000358 0.007876 0.004386 2 8 0 -0.455411 1.374462 -0.004828 3 6 0 -1.806530 1.552138 0.045988 4 6 0 -2.146880 2.965912 0.021274 5 6 0 -3.455291 3.319036 0.051825 6 7 0 -3.999632 4.556550 0.069323 7 6 0 -5.432076 4.743192 -0.068696 8 1 0 -5.935129 3.778906 -0.029844 9 1 0 -5.819624 5.370997 0.739418 10 1 0 -5.679477 5.224276 -1.022248 11 6 0 -3.194132 5.760356 0.040103 12 1 0 -2.197624 5.558394 0.415942 13 1 0 -3.109070 6.164357 -0.971742 14 1 0 -3.648273 6.520691 0.674568 15 1 0 -4.177268 2.509270 0.072017 16 1 0 -1.334167 3.675143 -0.030757 17 8 0 -2.583161 0.616121 0.094063 18 6 0 1.513424 0.027221 -0.053316 19 1 0 1.896914 -0.995873 -0.048601 20 1 0 1.864414 0.520455 -0.962203 21 1 0 1.931531 0.553644 0.806560 22 1 0 -0.365827 -0.481645 0.908796 23 1 0 -0.432276 -0.515899 -0.850732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440613 0.000000 3 C 2.377251 1.363699 0.000000 4 C 3.655256 2.322598 1.454375 0.000000 5 C 4.786182 3.575452 2.416686 1.355569 0.000000 6 N 6.057604 4.763684 3.719775 2.442361 1.352055 7 C 7.206933 6.009959 4.831206 3.736218 2.439349 8 H 7.032201 5.984086 4.691436 3.874843 2.523440 9 H 7.948304 6.730600 5.582961 4.448507 3.205215 10 H 7.779802 6.568643 5.442925 4.320692 3.119387 11 C 6.580051 5.170946 4.431091 2.984294 2.455277 12 H 5.984042 4.551664 4.042265 2.622842 2.594037 13 H 6.965890 5.560569 4.899484 3.484528 3.043585 14 H 7.495225 6.094228 5.336070 3.913748 3.267360 15 H 4.869713 3.891776 2.556791 2.081724 1.085072 16 H 3.902696 2.462929 2.176273 1.079915 2.152393 17 O 2.655668 2.261013 1.217207 2.391058 2.840448 18 C 1.514290 2.386152 3.654768 4.694603 5.961143 19 H 2.146449 3.339736 4.496310 5.661528 6.875654 20 H 2.161420 2.650940 3.944192 4.799788 6.095864 21 H 2.161198 2.651336 3.943167 4.803036 6.102038 22 H 1.091641 2.070716 2.637487 3.980640 4.972360 23 H 1.092125 2.071123 2.639974 3.977848 4.965879 6 7 8 9 10 6 N 0.000000 7 C 1.451130 0.000000 8 H 2.088232 1.088311 0.000000 9 H 2.103503 1.094249 1.771965 0.000000 10 H 2.111697 1.096316 1.771812 1.773312 0.000000 11 C 1.448735 2.460661 3.382914 2.744786 2.755524 12 H 2.090710 3.370624 4.163442 3.641241 3.781973 13 H 2.112336 2.869069 3.816303 3.302211 2.737389 14 H 2.085096 2.625623 3.639134 2.457798 2.947145 15 H 2.054973 2.566076 2.170812 3.366338 3.290183 16 H 2.809198 4.234976 4.602132 4.856791 4.718536 17 O 4.187360 5.017521 4.610234 5.787920 5.662898 18 C 7.136080 8.395271 8.340062 9.108126 8.926703 19 H 8.100158 9.308671 9.172773 10.035087 9.850885 20 H 7.193131 8.477536 8.504097 9.244875 8.890434 21 H 7.193432 8.517106 8.543198 9.126435 9.115195 22 H 6.268385 7.343111 7.074635 8.001625 8.032517 23 H 6.269152 7.298467 7.028556 8.136808 7.778955 11 12 13 14 15 11 C 0.000000 12 H 1.084007 0.000000 13 H 1.092833 1.767368 0.000000 14 H 1.089448 1.759910 1.768629 0.000000 15 H 3.396636 3.651634 3.948435 4.090770 0.000000 16 H 2.795104 2.119371 3.198737 3.734931 3.074580 17 O 5.180671 4.967727 5.674103 6.027884 2.475011 18 C 7.418804 6.677272 7.737919 8.326948 6.209690 19 H 8.460097 7.742058 8.785269 9.368607 7.014005 20 H 7.351875 6.616666 7.522583 8.310930 6.444138 21 H 7.346409 6.500003 7.749201 8.170513 6.456118 22 H 6.907714 6.330913 7.431766 7.737054 4.916590 23 H 6.914681 6.451198 7.197617 7.885605 4.901845 16 17 18 19 20 16 H 0.000000 17 O 3.306536 0.000000 18 C 4.627809 4.141320 0.000000 19 H 5.679665 4.763396 1.092616 0.000000 20 H 4.588090 4.572283 1.092039 1.770587 0.000000 21 H 4.594523 4.570995 1.091477 1.770170 1.770348 22 H 4.370278 2.604889 2.171679 2.510187 3.078769 23 H 4.364699 2.607760 2.171773 2.509763 2.522150 21 22 23 21 H 0.000000 22 H 2.521930 0.000000 23 H 3.078656 1.761116 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280003 -0.261571 0.006804 2 8 0 -1.991397 0.382517 0.010498 3 6 0 -0.910308 -0.447833 -0.027443 4 6 0 0.330024 0.311425 -0.009819 5 6 0 1.504938 -0.364420 -0.029270 6 7 0 2.764955 0.125441 -0.050380 7 6 0 3.909490 -0.753658 0.101286 8 1 0 3.583386 -1.791630 0.075004 9 1 0 4.629158 -0.594120 -0.707422 10 1 0 4.422610 -0.576262 1.053729 11 6 0 3.046601 1.546488 -0.038719 12 1 0 2.199972 2.103485 -0.423483 13 1 0 3.270014 1.905200 0.969099 14 1 0 3.906706 1.754863 -0.674091 15 1 0 1.442857 -1.447695 -0.035757 16 1 0 0.256789 1.388180 0.028307 17 8 0 -1.022963 -1.659371 -0.060282 18 6 0 -4.336294 0.822675 0.048440 19 1 0 -5.330907 0.370400 0.047412 20 1 0 -4.237596 1.431190 0.949837 21 1 0 -4.257867 1.479519 -0.819734 22 1 0 -3.365341 -0.878148 -0.889986 23 1 0 -3.346276 -0.926875 0.870352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9485735 0.4781518 0.4313459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.3825876201 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.41D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000185 0.000139 -0.000205 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924468979 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009533 -0.000011154 -0.000201108 2 8 -0.000037581 0.000085861 0.000243917 3 6 0.000008198 -0.000093698 -0.000848736 4 6 0.000129202 -0.000116560 0.000200621 5 6 0.000038449 -0.000160473 -0.001057800 6 7 -0.000437959 0.000010807 0.001633855 7 6 0.000114521 -0.000181261 -0.000147560 8 1 -0.000085207 -0.000104064 0.000048499 9 1 0.000097160 0.000198139 0.000084635 10 1 -0.000127323 -0.000092227 -0.000157094 11 6 -0.000808534 -0.001277846 -0.000173433 12 1 0.002004485 -0.000574605 0.001255426 13 1 0.000457521 0.000762583 -0.002464612 14 1 -0.001277143 0.001419090 0.001024007 15 1 -0.000041711 0.000012967 0.000066047 16 1 -0.000014720 0.000023741 -0.000100576 17 8 -0.000011050 0.000087775 0.000362807 18 6 -0.000012914 -0.000000416 -0.000279911 19 1 -0.000003137 0.000000955 -0.000003473 20 1 -0.000048176 -0.000082279 0.000145838 21 1 0.000062517 0.000087215 0.000139345 22 1 -0.000040502 -0.000076602 0.000116363 23 1 0.000043439 0.000082052 0.000112941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464612 RMS 0.000604909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002599263 RMS 0.000447891 Search for a local minimum. Step number 4 out of a maximum of 107 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= -2.88D-04 DEPred=-2.40D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.5373D-01 3.1147D-01 Trust test= 1.20D+00 RLast= 1.04D-01 DXMaxT set to 3.11D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00192 0.00577 0.01010 0.01156 0.01340 Eigenvalues --- 0.01401 0.02064 0.02169 0.02224 0.02498 Eigenvalues --- 0.02667 0.05352 0.05663 0.05708 0.05804 Eigenvalues --- 0.07316 0.07385 0.07427 0.07529 0.07554 Eigenvalues --- 0.11275 0.13631 0.15874 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16046 0.16110 0.21874 0.21926 Eigenvalues --- 0.22002 0.24304 0.24832 0.24999 0.25000 Eigenvalues --- 0.25027 0.30684 0.30921 0.31337 0.33867 Eigenvalues --- 0.33967 0.34334 0.34393 0.34511 0.34778 Eigenvalues --- 0.34861 0.34936 0.35371 0.35939 0.37713 Eigenvalues --- 0.38022 0.38062 0.39516 0.43963 0.52191 Eigenvalues --- 0.53730 0.54552 0.96541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.10204569D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.81686 -1.18314 Iteration 1 RMS(Cart)= 0.09794966 RMS(Int)= 0.00896973 Iteration 2 RMS(Cart)= 0.01099013 RMS(Int)= 0.00030260 Iteration 3 RMS(Cart)= 0.00017041 RMS(Int)= 0.00026987 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72236 -0.00000 0.00007 0.00002 0.00009 2.72246 R2 2.86159 -0.00000 -0.00002 -0.00002 -0.00004 2.86155 R3 2.06290 0.00014 -0.00087 0.00041 -0.00046 2.06244 R4 2.06382 -0.00015 0.00087 -0.00042 0.00045 2.06427 R5 2.57702 -0.00007 -0.00002 -0.00045 -0.00047 2.57654 R6 2.74837 -0.00009 0.00046 -0.00055 -0.00009 2.74828 R7 2.30019 -0.00005 -0.00008 -0.00022 -0.00030 2.29989 R8 2.56165 0.00007 0.00051 0.00015 0.00065 2.56231 R9 2.04074 0.00001 -0.00015 -0.00009 -0.00024 2.04050 R10 2.55501 0.00019 0.00005 0.00073 0.00078 2.55579 R11 2.05049 0.00002 -0.00015 0.00008 -0.00007 2.05042 R12 2.74224 -0.00001 -0.00029 -0.00020 -0.00049 2.74175 R13 2.73771 0.00049 0.00124 0.00288 0.00412 2.74183 R14 2.05661 0.00013 -0.00026 0.00076 0.00050 2.05711 R15 2.06783 0.00014 -0.00170 -0.00020 -0.00190 2.06593 R16 2.07174 0.00012 -0.00019 0.00058 0.00040 2.07213 R17 2.04848 0.00238 -0.00692 0.00801 0.00109 2.04957 R18 2.06515 0.00260 -0.01252 0.00915 -0.00337 2.06179 R19 2.05876 0.00212 -0.01174 0.00555 -0.00619 2.05257 R20 2.06474 -0.00000 0.00001 -0.00002 -0.00001 2.06474 R21 2.06365 -0.00017 0.00114 -0.00043 0.00071 2.06436 R22 2.06259 0.00018 -0.00114 0.00046 -0.00068 2.06191 A1 1.87943 -0.00001 0.00002 -0.00006 -0.00004 1.87938 A2 1.90134 0.00002 0.00013 -0.00014 -0.00001 1.90133 A3 1.90140 -0.00002 -0.00025 0.00006 -0.00019 1.90121 A4 1.95247 -0.00001 0.00066 0.00013 0.00079 1.95326 A5 1.95208 0.00002 -0.00062 0.00002 -0.00060 1.95148 A6 1.87627 -0.00000 0.00005 -0.00001 0.00004 1.87631 A7 2.02285 -0.00002 -0.00002 -0.00016 -0.00018 2.02267 A8 1.93679 -0.00006 0.00139 -0.00057 0.00027 1.93706 A9 2.13346 0.00011 0.00015 0.00122 0.00082 2.13428 A10 2.21290 -0.00005 0.00019 -0.00069 -0.00105 2.21185 A11 2.06999 -0.00000 0.00263 0.00042 0.00302 2.07301 A12 2.05230 0.00003 0.00154 0.00082 0.00232 2.05462 A13 2.16084 -0.00003 -0.00424 -0.00128 -0.00555 2.15528 A14 2.24890 0.00000 -0.00830 -0.00204 -0.01035 2.23855 A15 2.03559 0.00004 0.00443 0.00170 0.00611 2.04170 A16 1.99867 -0.00004 0.00385 0.00033 0.00418 2.00285 A17 2.11053 -0.00023 0.00141 -0.00366 -0.00351 2.10702 A18 2.13700 -0.00009 -0.01264 -0.00548 -0.01918 2.11782 A19 2.02645 0.00029 0.00642 0.00348 0.00857 2.03503 A20 1.91657 0.00004 -0.00335 0.00050 -0.00285 1.91372 A21 1.93174 -0.00022 0.00251 -0.00304 -0.00053 1.93121 A22 1.94113 0.00016 0.00191 0.00233 0.00424 1.94537 A23 1.89471 0.00008 -0.00216 0.00044 -0.00173 1.89298 A24 1.89183 -0.00009 -0.00030 -0.00099 -0.00129 1.89054 A25 1.88668 0.00003 0.00132 0.00076 0.00207 1.88874 A26 1.92764 -0.00028 -0.00576 -0.00229 -0.00809 1.91955 A27 1.94887 0.00012 0.00270 0.00484 0.00755 1.95642 A28 1.91389 -0.00038 -0.00356 -0.00578 -0.00937 1.90452 A29 1.89477 0.00017 -0.00015 0.00152 0.00139 1.89617 A30 1.88738 0.00023 -0.00003 0.00013 0.00001 1.88739 A31 1.88984 0.00015 0.00702 0.00158 0.00861 1.89845 A32 1.91620 -0.00000 0.00005 -0.00008 -0.00003 1.91617 A33 1.93760 0.00001 -0.00093 0.00011 -0.00082 1.93678 A34 1.93788 -0.00001 0.00087 -0.00003 0.00084 1.93872 A35 1.88989 -0.00001 -0.00072 -0.00008 -0.00081 1.88909 A36 1.88995 0.00001 0.00074 0.00008 0.00082 1.89078 A37 1.89096 -0.00000 -0.00001 -0.00000 -0.00001 1.89095 D1 -3.13909 0.00001 -0.00217 -0.00016 -0.00233 -3.14143 D2 -1.01827 0.00000 -0.00128 -0.00012 -0.00140 -1.01967 D3 1.02370 -0.00000 -0.00129 -0.00018 -0.00147 1.02223 D4 -3.14103 0.00001 -0.00053 -0.00058 -0.00111 3.14105 D5 -1.05194 0.00001 -0.00198 -0.00067 -0.00265 -1.05459 D6 1.05281 0.00001 -0.00203 -0.00062 -0.00265 1.05016 D7 1.05350 -0.00000 -0.00110 -0.00045 -0.00155 1.05195 D8 -3.14060 -0.00000 -0.00255 -0.00053 -0.00308 3.13950 D9 -1.03585 -0.00000 -0.00260 -0.00048 -0.00308 -1.03893 D10 -1.05253 -0.00000 -0.00119 -0.00054 -0.00173 -1.05426 D11 1.03656 -0.00000 -0.00264 -0.00063 -0.00327 1.03329 D12 3.14131 -0.00000 -0.00270 -0.00057 -0.00327 3.13804 D13 -3.13431 -0.00024 -0.00720 0.00146 -0.00574 -3.14005 D14 -0.00201 0.00021 0.00793 -0.00343 0.00450 0.00249 D15 3.13010 0.00024 -0.02321 -0.01051 -0.03374 3.09636 D16 -0.00094 0.00023 -0.01303 -0.00709 -0.02010 -0.02104 D17 -0.00168 -0.00024 -0.03918 -0.00535 -0.04455 -0.04623 D18 -3.13271 -0.00024 -0.02900 -0.00193 -0.03091 3.11956 D19 3.11147 -0.00009 -0.00186 -0.00826 -0.01014 3.10133 D20 -0.02214 -0.00009 0.00382 -0.00705 -0.00325 -0.02539 D21 -0.04138 -0.00009 -0.01270 -0.01189 -0.02457 -0.06595 D22 3.10819 -0.00008 -0.00702 -0.01068 -0.01768 3.09052 D23 3.00416 -0.00024 -0.05271 -0.04446 -0.09674 2.90742 D24 0.01362 -0.00004 -0.01058 0.00140 -0.00961 0.00400 D25 -0.14528 -0.00025 -0.05829 -0.04563 -0.10349 -0.24877 D26 -3.13582 -0.00005 -0.01616 0.00023 -0.01637 3.13100 D27 0.14506 0.00022 0.04760 0.05224 0.10019 0.24525 D28 2.23667 0.00021 0.04436 0.05118 0.09590 2.33257 D29 -1.94894 0.00021 0.04896 0.05165 0.10097 -1.84797 D30 -3.13843 0.00001 0.00670 0.00845 0.01479 -3.12364 D31 -1.04682 -0.00000 0.00346 0.00740 0.01050 -1.03632 D32 1.05075 -0.00000 0.00806 0.00787 0.01557 1.06633 D33 -0.41539 -0.00055 -0.10974 -0.12169 -0.23125 -0.64664 D34 1.69482 -0.00044 -0.11206 -0.11807 -0.23000 1.46482 D35 -2.49367 -0.00042 -0.10390 -0.11683 -0.22063 -2.71430 D36 2.87046 -0.00032 -0.06924 -0.07736 -0.14669 2.72376 D37 -1.30252 -0.00021 -0.07156 -0.07374 -0.14544 -1.44796 D38 0.79217 -0.00019 -0.06340 -0.07250 -0.13608 0.65610 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.498431 0.001800 NO RMS Displacement 0.103140 0.001200 NO Predicted change in Energy=-2.357010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000474 0.018316 0.006368 2 8 0 -0.465189 1.381493 -0.014033 3 6 0 -1.813865 1.551555 0.091520 4 6 0 -2.165184 2.962397 0.057356 5 6 0 -3.475171 3.309979 0.097665 6 7 0 -4.012021 4.551139 0.119488 7 6 0 -5.427728 4.750845 -0.127330 8 1 0 -5.948238 3.796787 -0.065344 9 1 0 -5.856855 5.428215 0.615774 10 1 0 -5.605408 5.176407 -1.122165 11 6 0 -3.174950 5.735998 0.095562 12 1 0 -2.276840 5.567161 0.679700 13 1 0 -2.884238 6.012669 -0.918998 14 1 0 -3.717834 6.564218 0.541769 15 1 0 -4.198218 2.501591 0.129473 16 1 0 -1.360948 3.678498 -0.022275 17 8 0 -2.580981 0.612868 0.199249 18 6 0 1.509131 0.045725 -0.120948 19 1 0 1.899980 -0.974514 -0.108655 20 1 0 1.813879 0.517294 -1.058030 21 1 0 1.962668 0.596970 0.704258 22 1 0 -0.321261 -0.452004 0.937193 23 1 0 -0.466411 -0.528025 -0.816303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440662 0.000000 3 C 2.376951 1.363448 0.000000 4 C 3.655172 2.322571 1.454327 0.000000 5 C 4.787848 3.576525 2.419097 1.355915 0.000000 6 N 6.054700 4.758624 3.718895 2.436959 1.352466 7 C 7.202782 5.999347 4.831496 3.725164 2.437046 8 H 7.047634 5.991670 4.707304 3.875921 2.525789 9 H 7.996667 6.770723 5.625754 4.474431 3.229207 10 H 7.700999 6.484688 5.384086 4.257728 3.083739 11 C 6.540884 5.129964 4.400242 2.951940 2.444526 12 H 6.035661 4.613367 4.084775 2.680405 2.620999 13 H 6.716407 5.302693 4.697700 3.282448 2.947429 14 H 7.547271 6.144042 5.380949 3.952024 3.293355 15 H 4.879633 3.900092 2.566934 2.085851 1.085034 16 H 3.905281 2.465499 2.177607 1.079786 2.149450 17 O 2.656050 2.261161 1.217048 2.390253 2.843291 18 C 1.514268 2.386137 3.654446 4.694610 5.962082 19 H 2.146408 3.339723 4.495970 5.661483 6.876896 20 H 2.161101 2.651588 3.943562 4.801620 6.091697 21 H 2.161503 2.650643 3.943207 4.801342 6.107247 22 H 1.091398 2.070569 2.637665 3.978982 4.980409 23 H 1.092363 2.071206 2.639020 3.978964 4.961678 6 7 8 9 10 6 N 0.000000 7 C 1.450871 0.000000 8 H 2.086180 1.088576 0.000000 9 H 2.102136 1.093245 1.770263 0.000000 10 H 2.114602 1.096526 1.771370 1.773997 0.000000 11 C 1.450914 2.468850 3.387854 2.749176 2.775451 12 H 2.087340 3.353471 4.143486 3.583281 3.805098 13 H 2.118116 2.947589 3.876461 3.396111 2.854011 14 H 2.077824 2.580650 3.605824 2.423096 2.873610 15 H 2.058013 2.576196 2.185876 3.398925 3.271303 16 H 2.794600 4.207097 4.589017 4.866395 4.633458 17 O 4.190969 5.033237 4.641742 5.838871 5.631978 18 C 7.130196 8.382017 8.347809 9.152689 8.828533 19 H 8.095472 9.299215 9.184864 10.084059 9.756633 20 H 7.183284 8.439788 8.484748 9.260612 8.761122 21 H 7.188485 8.518460 8.568171 9.192046 9.032322 22 H 6.270709 7.367418 7.121810 8.082270 7.990129 23 H 6.264580 7.277074 7.022703 8.159934 7.683969 11 12 13 14 15 11 C 0.000000 12 H 1.084585 0.000000 13 H 1.091050 1.767270 0.000000 14 H 1.086173 1.757729 1.770007 0.000000 15 H 3.392583 3.659530 3.892750 4.111654 0.000000 16 H 2.745505 2.213295 2.927948 3.768347 3.075426 17 O 5.158490 4.986818 5.522707 6.068635 2.487489 18 C 7.373378 6.742468 7.452718 8.381594 6.218346 19 H 8.415914 7.801336 8.506828 9.424191 7.023392 20 H 7.311228 6.727171 7.231236 8.350119 6.441499 21 H 7.292136 6.532750 7.446963 8.240301 6.474139 22 H 6.866095 6.334109 7.197659 7.805155 4.940337 23 H 6.885177 6.531995 6.974031 7.919344 4.898923 16 17 18 19 20 16 H 0.000000 17 O 3.306909 0.000000 18 C 4.630781 4.141642 0.000000 19 H 5.682573 4.763780 1.092612 0.000000 20 H 4.598426 4.572163 1.092415 1.770372 0.000000 21 H 4.590217 4.571655 1.091115 1.770401 1.770351 22 H 4.366071 2.604774 2.172034 2.510125 3.078843 23 H 4.373272 2.608522 2.171514 2.509965 2.520088 21 22 23 21 H 0.000000 22 H 2.524072 0.000000 23 H 3.078659 1.761134 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.274480 -0.258473 0.011633 2 8 0 -1.982766 0.379379 0.022924 3 6 0 -0.906505 -0.454128 -0.054001 4 6 0 0.337740 0.298501 -0.032279 5 6 0 1.511454 -0.380226 -0.047457 6 7 0 2.767768 0.119857 -0.074960 7 6 0 3.910307 -0.730566 0.201468 8 1 0 3.606293 -1.775205 0.165371 9 1 0 4.696840 -0.573077 -0.541329 10 1 0 4.330463 -0.527973 1.193836 11 6 0 3.010567 1.550256 -0.087556 12 1 0 2.258603 2.048543 -0.689707 13 1 0 2.993657 1.978236 0.915907 14 1 0 3.982347 1.742269 -0.533141 15 1 0 1.453556 -1.463709 -0.050842 16 1 0 0.272702 1.375135 0.018384 17 8 0 -1.024660 -1.663018 -0.130368 18 6 0 -4.324891 0.828338 0.103756 19 1 0 -5.321660 0.380889 0.097304 20 1 0 -4.213752 1.402234 1.026611 21 1 0 -4.252280 1.516813 -0.739608 22 1 0 -3.372739 -0.843298 -0.904595 23 1 0 -3.334157 -0.952955 0.852699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9173400 0.4801569 0.4333688 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.7267602741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.51D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000925 0.000693 -0.000754 Ang= 0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.924905170 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012499 -0.000067398 -0.000508972 2 8 -0.000158532 0.000066988 -0.000081389 3 6 0.000109871 -0.000407766 0.001093461 4 6 -0.000636168 0.000550480 -0.000292792 5 6 0.000476912 -0.000648273 -0.001023314 6 7 0.000627316 0.000851700 0.001490108 7 6 -0.000470879 -0.000560558 0.000075920 8 1 -0.000163079 -0.000120040 0.000004440 9 1 0.000190179 0.000408022 0.000155197 10 1 -0.000184548 -0.000093319 -0.000257263 11 6 -0.002044683 -0.003421864 0.000747837 12 1 0.002783725 -0.000576003 0.001833501 13 1 0.001089247 0.000990403 -0.003582566 14 1 -0.001726426 0.002735827 0.000670514 15 1 -0.000099028 -0.000020722 -0.000254176 16 1 0.000123656 0.000179523 -0.000010940 17 8 0.000040616 0.000110377 -0.000571563 18 6 -0.000063380 -0.000035482 -0.000780491 19 1 0.000001920 0.000007526 0.000070123 20 1 -0.000072532 -0.000132875 0.000367990 21 1 0.000130225 0.000152888 0.000328798 22 1 -0.000069195 -0.000109427 0.000272704 23 1 0.000102286 0.000139993 0.000252872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582566 RMS 0.000961605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871939 RMS 0.000657562 Search for a local minimum. Step number 5 out of a maximum of 107 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 4 5 DE= -4.36D-04 DEPred=-2.36D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 5.2382D-01 1.5686D+00 Trust test= 1.85D+00 RLast= 5.23D-01 DXMaxT set to 5.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00577 0.01018 0.01156 0.01373 Eigenvalues --- 0.01429 0.02072 0.02169 0.02461 0.02530 Eigenvalues --- 0.02690 0.05352 0.05662 0.05707 0.05806 Eigenvalues --- 0.07335 0.07360 0.07477 0.07562 0.07916 Eigenvalues --- 0.11275 0.13631 0.15883 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16026 0.16055 0.16217 0.21925 0.21983 Eigenvalues --- 0.22084 0.24100 0.24483 0.25000 0.25001 Eigenvalues --- 0.25033 0.30679 0.30921 0.31344 0.33862 Eigenvalues --- 0.33966 0.34326 0.34391 0.34511 0.34771 Eigenvalues --- 0.34854 0.34937 0.35371 0.35945 0.37766 Eigenvalues --- 0.37964 0.38449 0.39454 0.39534 0.52182 Eigenvalues --- 0.53894 0.54518 0.96544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.38354760D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.21806 -2.00000 0.58917 1.19277 Iteration 1 RMS(Cart)= 0.04585395 RMS(Int)= 0.00212606 Iteration 2 RMS(Cart)= 0.00229433 RMS(Int)= 0.00011951 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00011945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72246 0.00006 -0.00005 0.00034 0.00029 2.72275 R2 2.86155 -0.00000 0.00001 -0.00004 -0.00003 2.86152 R3 2.06244 0.00030 0.00072 -0.00004 0.00068 2.06312 R4 2.06427 -0.00030 -0.00073 0.00004 -0.00068 2.06358 R5 2.57654 -0.00011 -0.00007 -0.00031 -0.00038 2.57616 R6 2.74828 0.00028 -0.00045 0.00206 0.00161 2.74989 R7 2.29989 -0.00016 0.00001 -0.00036 -0.00035 2.29954 R8 2.56231 -0.00058 -0.00033 -0.00107 -0.00140 2.56091 R9 2.04050 0.00021 0.00009 0.00072 0.00081 2.04131 R10 2.55579 0.00017 0.00013 0.00047 0.00060 2.55639 R11 2.05042 0.00007 0.00013 0.00009 0.00022 2.05064 R12 2.74175 0.00057 0.00016 0.00201 0.00217 2.74392 R13 2.74183 -0.00016 -0.00025 0.00067 0.00042 2.74225 R14 2.05711 0.00018 0.00037 0.00031 0.00068 2.05779 R15 2.06593 0.00028 0.00119 -0.00137 -0.00018 2.06575 R16 2.07213 0.00023 0.00027 0.00066 0.00093 2.07306 R17 2.04957 0.00338 0.00679 0.00392 0.01071 2.06028 R18 2.06179 0.00387 0.01114 -0.00156 0.00958 2.07137 R19 2.05257 0.00322 0.00975 -0.00346 0.00629 2.05886 R20 2.06474 -0.00001 -0.00001 -0.00001 -0.00002 2.06472 R21 2.06436 -0.00039 -0.00093 0.00008 -0.00085 2.06352 R22 2.06191 0.00038 0.00093 -0.00011 0.00082 2.06273 A1 1.87938 0.00003 -0.00003 0.00026 0.00022 1.87961 A2 1.90133 -0.00001 -0.00007 -0.00022 -0.00029 1.90104 A3 1.90121 -0.00002 0.00014 -0.00019 -0.00005 1.90116 A4 1.95326 -0.00005 -0.00047 0.00016 -0.00031 1.95295 A5 1.95148 0.00005 0.00048 -0.00005 0.00043 1.95191 A6 1.87631 -0.00000 -0.00004 0.00002 -0.00002 1.87629 A7 2.02267 0.00003 -0.00002 0.00020 0.00018 2.02285 A8 1.93706 -0.00003 -0.00113 0.00116 0.00045 1.93751 A9 2.13428 0.00003 0.00016 -0.00063 -0.00005 2.13423 A10 2.21185 -0.00001 -0.00029 -0.00053 -0.00040 2.21144 A11 2.07301 -0.00007 -0.00183 0.00345 0.00166 2.07467 A12 2.05462 0.00009 -0.00095 0.00301 0.00211 2.05673 A13 2.15528 -0.00001 0.00280 -0.00649 -0.00365 2.15163 A14 2.23855 -0.00050 0.00561 -0.01621 -0.01061 2.22794 A15 2.04170 0.00030 -0.00285 0.00887 0.00601 2.04772 A16 2.00285 0.00020 -0.00274 0.00717 0.00442 2.00727 A17 2.10702 -0.00023 -0.00215 -0.00188 -0.00360 2.10342 A18 2.11782 -0.00041 0.00775 -0.02424 -0.01622 2.10160 A19 2.03503 0.00060 -0.00418 0.01041 0.00665 2.04167 A20 1.91372 0.00018 0.00257 -0.00291 -0.00035 1.91338 A21 1.93121 -0.00045 -0.00256 -0.00051 -0.00305 1.92816 A22 1.94537 0.00022 -0.00084 0.00454 0.00370 1.94907 A23 1.89298 0.00018 0.00168 -0.00123 0.00045 1.89342 A24 1.89054 -0.00017 0.00000 -0.00160 -0.00160 1.88894 A25 1.88874 0.00004 -0.00079 0.00159 0.00082 1.88956 A26 1.91955 -0.00003 0.00370 -0.00711 -0.00338 1.91618 A27 1.95642 -0.00009 -0.00083 0.00140 0.00056 1.95698 A28 1.90452 0.00028 0.00127 -0.00112 0.00019 1.90470 A29 1.89617 -0.00001 0.00043 -0.00161 -0.00119 1.89498 A30 1.88739 0.00019 0.00001 0.00418 0.00427 1.89166 A31 1.89845 -0.00034 -0.00479 0.00452 -0.00027 1.89818 A32 1.91617 -0.00000 -0.00006 0.00002 -0.00003 1.91614 A33 1.93678 0.00008 0.00069 -0.00019 0.00051 1.93729 A34 1.93872 -0.00008 -0.00063 0.00017 -0.00046 1.93826 A35 1.88909 0.00001 0.00050 -0.00019 0.00031 1.88940 A36 1.89078 -0.00001 -0.00052 0.00017 -0.00035 1.89043 A37 1.89095 -0.00000 0.00001 0.00001 0.00002 1.89097 D1 -3.14143 0.00006 0.00157 0.00007 0.00163 -3.13979 D2 -1.01967 0.00001 0.00094 0.00028 0.00122 -1.01845 D3 1.02223 -0.00001 0.00093 0.00008 0.00101 1.02324 D4 3.14105 -0.00006 0.00033 -0.00071 -0.00038 3.14067 D5 -1.05459 0.00001 0.00136 -0.00105 0.00030 -1.05428 D6 1.05016 0.00001 0.00141 -0.00105 0.00036 1.05052 D7 1.05195 -0.00003 0.00071 -0.00070 0.00002 1.05197 D8 3.13950 0.00004 0.00174 -0.00104 0.00070 3.14021 D9 -1.03893 0.00004 0.00180 -0.00104 0.00076 -1.03817 D10 -1.05426 -0.00003 0.00076 -0.00080 -0.00004 -1.05430 D11 1.03329 0.00004 0.00179 -0.00115 0.00064 1.03393 D12 3.13804 0.00004 0.00184 -0.00114 0.00070 3.13874 D13 -3.14005 0.00018 -0.00053 -0.00053 -0.00106 -3.14111 D14 0.00249 -0.00020 -0.00064 -0.00010 -0.00074 0.00175 D15 3.09636 0.00011 0.02098 -0.01347 0.00754 3.10390 D16 -0.02104 -0.00007 0.01433 -0.01245 0.00184 -0.01920 D17 -0.04623 0.00051 0.02110 -0.01393 0.00720 -0.03903 D18 3.11956 0.00033 0.01444 -0.01291 0.00150 3.12106 D19 3.10133 -0.00014 -0.00019 -0.01030 -0.01046 3.09087 D20 -0.02539 -0.00001 -0.00441 0.00476 0.00038 -0.02500 D21 -0.06595 0.00006 0.00692 -0.01123 -0.00434 -0.07029 D22 3.09052 0.00019 0.00270 0.00383 0.00650 3.09702 D23 2.90742 0.00038 0.02811 -0.05379 -0.02583 2.88160 D24 0.00400 0.00051 0.00763 0.02378 0.03156 0.03556 D25 -0.24877 0.00026 0.03226 -0.06856 -0.03644 -0.28521 D26 3.13100 0.00039 0.01178 0.00902 0.02094 -3.13124 D27 0.24525 0.00028 -0.02278 0.09763 0.07466 0.31991 D28 2.33257 0.00033 -0.02067 0.09394 0.07309 2.40566 D29 -1.84797 0.00023 -0.02392 0.09865 0.07453 -1.77344 D30 -3.12364 0.00002 -0.00308 0.01911 0.01622 -3.10742 D31 -1.03632 0.00008 -0.00097 0.01542 0.01465 -1.02168 D32 1.06633 -0.00002 -0.00422 0.02013 0.01608 1.08241 D33 -0.64664 -0.00020 0.05247 -0.18584 -0.13353 -0.78016 D34 1.46482 -0.00029 0.05499 -0.19186 -0.13699 1.32783 D35 -2.71430 -0.00058 0.04930 -0.18605 -0.13684 -2.85114 D36 2.72376 0.00003 0.03297 -0.10996 -0.07691 2.64686 D37 -1.44796 -0.00006 0.03549 -0.11598 -0.08037 -1.52833 D38 0.65610 -0.00035 0.02979 -0.11016 -0.08022 0.57588 Item Value Threshold Converged? Maximum Force 0.003872 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.204910 0.001800 NO RMS Displacement 0.046014 0.001200 NO Predicted change in Energy=-2.067067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000714 0.026191 -0.004593 2 8 0 -0.472333 1.387073 -0.017984 3 6 0 -1.821875 1.549450 0.086002 4 6 0 -2.181237 2.959334 0.060799 5 6 0 -3.491578 3.301545 0.109719 6 7 0 -4.019563 4.546343 0.151331 7 6 0 -5.429967 4.758502 -0.120907 8 1 0 -5.967898 3.817263 -0.018547 9 1 0 -5.851950 5.477540 0.586122 10 1 0 -5.593793 5.138641 -1.136833 11 6 0 -3.156931 5.712206 0.102122 12 1 0 -2.306273 5.570377 0.769147 13 1 0 -2.779611 5.904235 -0.908933 14 1 0 -3.716018 6.584538 0.438979 15 1 0 -4.216319 2.494530 0.141874 16 1 0 -1.382188 3.682367 -0.014066 17 8 0 -2.584166 0.606235 0.186100 18 6 0 1.509616 0.062236 -0.126564 19 1 0 1.905731 -0.956005 -0.118959 20 1 0 1.815487 0.541284 -1.058951 21 1 0 1.957213 0.610600 0.704357 22 1 0 -0.321496 -0.451509 0.922724 23 1 0 -0.460770 -0.517396 -0.831643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440816 0.000000 3 C 2.377047 1.363247 0.000000 4 C 3.656298 2.323482 1.455180 0.000000 5 C 4.789271 3.577339 2.420395 1.355173 0.000000 6 N 6.051339 4.753157 3.716916 2.430275 1.352782 7 C 7.204206 5.996271 4.833131 3.718100 2.435829 8 H 7.070837 6.008915 4.726882 3.883444 2.532702 9 H 8.019964 6.785068 5.649913 4.482350 3.245500 10 H 7.662742 6.446351 5.348363 4.222468 3.057469 11 C 6.504835 5.091981 4.371633 2.920957 2.433790 12 H 6.054656 4.634970 4.107211 2.708309 2.643368 13 H 6.565016 5.149959 4.568513 3.157669 2.884189 14 H 7.551341 6.143611 5.391148 3.954829 3.307087 15 H 4.888508 3.907614 2.574813 2.089060 1.085153 16 H 3.908980 2.469054 2.180063 1.080214 2.147062 17 O 2.656015 2.260795 1.216865 2.390633 2.844983 18 C 1.514253 2.386441 3.654561 4.695815 5.963295 19 H 2.146364 3.339969 4.496038 5.662641 6.878224 20 H 2.161109 2.651997 3.944327 4.803603 6.095061 21 H 2.161488 2.650920 3.942754 4.801822 6.106071 22 H 1.091757 2.070765 2.637248 3.979372 4.979540 23 H 1.092001 2.071032 2.639418 3.980466 4.965508 6 7 8 9 10 6 N 0.000000 7 C 1.452021 0.000000 8 H 2.087205 1.088935 0.000000 9 H 2.100908 1.093149 1.770760 0.000000 10 H 2.118580 1.097019 1.771033 1.774844 0.000000 11 C 1.451136 2.475073 3.392184 2.748173 2.793257 12 H 2.089428 3.347955 4.135381 3.551612 3.824519 13 H 2.122620 2.993005 3.913237 3.443331 2.925354 14 H 2.080654 2.566223 3.596958 2.410249 2.846022 15 H 2.061247 2.582163 2.200770 3.430888 3.244049 16 H 2.780208 4.189749 4.587696 4.854034 4.595537 17 O 4.193569 5.043228 4.669285 5.879459 5.599170 18 C 7.124342 8.379305 8.368100 9.166574 8.789138 19 H 8.090611 9.298820 9.208051 10.102933 9.717182 20 H 7.180047 8.435724 8.508558 9.266201 8.720045 21 H 7.177588 8.512143 8.579782 9.202397 8.995045 22 H 6.264924 7.370879 7.140747 8.114977 7.955418 23 H 6.266793 7.282387 7.055413 8.186216 7.644071 11 12 13 14 15 11 C 0.000000 12 H 1.090255 0.000000 13 H 1.096120 1.775236 0.000000 14 H 1.089501 1.767743 1.776665 0.000000 15 H 3.387820 3.674586 3.846351 4.131191 0.000000 16 H 2.698789 2.243198 2.773135 3.751614 3.076942 17 O 5.138682 5.005984 5.413511 6.089757 2.496304 18 C 7.331515 6.760393 7.289617 8.376604 6.226912 19 H 8.375229 7.818143 8.345021 9.422056 7.032333 20 H 7.267149 6.754452 7.063899 8.328400 6.452893 21 H 7.248693 6.540711 7.284421 8.242810 6.479049 22 H 6.834067 6.342401 7.056400 7.827052 4.945555 23 H 6.851945 6.559679 6.827909 7.915086 4.911576 16 17 18 19 20 16 H 0.000000 17 O 3.308686 0.000000 18 C 4.634709 4.141587 0.000000 19 H 5.686467 4.763699 1.092602 0.000000 20 H 4.602533 4.572889 1.091966 1.770199 0.000000 21 H 4.593853 4.570857 1.091547 1.770522 1.770352 22 H 4.369391 2.604057 2.172075 2.510011 3.078858 23 H 4.376694 2.609053 2.171527 2.510104 2.520678 21 22 23 21 H 0.000000 22 H 2.523544 0.000000 23 H 3.078686 1.761119 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270208 -0.257471 0.013827 2 8 0 -1.976356 0.376408 0.023557 3 6 0 -0.902718 -0.460386 -0.050731 4 6 0 0.344791 0.288570 -0.032368 5 6 0 1.516697 -0.391609 -0.054459 6 7 0 2.768336 0.119855 -0.097184 7 6 0 3.916876 -0.715368 0.205508 8 1 0 3.637200 -1.764756 0.125849 9 1 0 4.729066 -0.518676 -0.499216 10 1 0 4.291741 -0.536267 1.220815 11 6 0 2.976026 1.555956 -0.080639 12 1 0 2.278040 2.037766 -0.765717 13 1 0 2.834205 1.982132 0.919231 14 1 0 3.990185 1.773933 -0.413773 15 1 0 1.463549 -1.475440 -0.061035 16 1 0 0.285663 1.366076 0.016078 17 8 0 -1.024471 -1.668993 -0.122885 18 6 0 -4.317495 0.832796 0.100246 19 1 0 -5.315553 0.388246 0.094398 20 1 0 -4.205816 1.410630 1.020042 21 1 0 -4.241894 1.517186 -0.746732 22 1 0 -3.369381 -0.845723 -0.900535 23 1 0 -3.332550 -0.948333 0.857207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9028050 0.4819596 0.4346849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9754523455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.41D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000083 0.000322 -0.000881 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925152667 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001063 -0.000062451 -0.000126474 2 8 -0.000150753 0.000175140 -0.000113403 3 6 0.000214041 -0.000354943 0.000946921 4 6 -0.000060706 -0.000122763 -0.000420343 5 6 0.000348115 -0.000702324 -0.000030718 6 7 0.000238100 0.001110701 0.000400967 7 6 -0.000375791 -0.000214727 0.000032522 8 1 0.000009312 -0.000047991 0.000172364 9 1 0.000234370 0.000082246 -0.000037901 10 1 -0.000053497 -0.000062075 -0.000115067 11 6 -0.000848531 -0.000957277 0.000860838 12 1 0.000267724 0.000352484 0.000054531 13 1 0.000325292 0.000179528 -0.000701579 14 1 -0.000124318 0.000574919 -0.000180402 15 1 0.000003292 0.000079456 -0.000377889 16 1 0.000018950 -0.000295677 0.000019687 17 8 -0.000032873 0.000218603 -0.000516914 18 6 -0.000030773 0.000020930 -0.000294846 19 1 -0.000007307 0.000002530 0.000047622 20 1 -0.000014938 -0.000026913 0.000124595 21 1 0.000034496 0.000026966 0.000112105 22 1 -0.000011890 -0.000016853 0.000069461 23 1 0.000018748 0.000040493 0.000073924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110701 RMS 0.000340352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001079231 RMS 0.000274704 Search for a local minimum. Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -2.47D-04 DEPred=-2.07D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.8096D-01 9.2898D-01 Trust test= 1.20D+00 RLast= 3.10D-01 DXMaxT set to 8.81D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00576 0.00952 0.01155 0.01224 Eigenvalues --- 0.01420 0.01854 0.02091 0.02170 0.02522 Eigenvalues --- 0.02663 0.05350 0.05662 0.05706 0.05800 Eigenvalues --- 0.07337 0.07349 0.07479 0.07530 0.07581 Eigenvalues --- 0.11277 0.13630 0.15763 0.15946 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16038 0.16064 0.16183 0.21925 0.22000 Eigenvalues --- 0.22577 0.23935 0.24676 0.24999 0.25000 Eigenvalues --- 0.25276 0.30611 0.30920 0.31201 0.33468 Eigenvalues --- 0.33953 0.34114 0.34338 0.34394 0.34511 Eigenvalues --- 0.34781 0.34863 0.34949 0.35390 0.36010 Eigenvalues --- 0.37778 0.38027 0.38649 0.39517 0.52178 Eigenvalues --- 0.53727 0.55103 0.96532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.37692813D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.59333 -0.55200 -1.18152 0.42430 0.71590 Iteration 1 RMS(Cart)= 0.02430411 RMS(Int)= 0.00027002 Iteration 2 RMS(Cart)= 0.00032106 RMS(Int)= 0.00016572 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72275 0.00001 0.00013 -0.00004 0.00009 2.72284 R2 2.86152 -0.00002 -0.00001 -0.00006 -0.00007 2.86146 R3 2.06312 0.00007 0.00089 -0.00062 0.00027 2.06339 R4 2.06358 -0.00008 -0.00090 0.00058 -0.00031 2.06327 R5 2.57616 -0.00017 -0.00023 -0.00012 -0.00035 2.57582 R6 2.74989 -0.00001 0.00068 -0.00022 0.00047 2.75036 R7 2.29954 -0.00019 -0.00017 -0.00008 -0.00025 2.29929 R8 2.56091 0.00008 -0.00110 0.00097 -0.00013 2.56077 R9 2.04131 -0.00019 0.00056 -0.00096 -0.00040 2.04090 R10 2.55639 0.00108 0.00036 0.00190 0.00226 2.55865 R11 2.05064 -0.00007 0.00022 -0.00043 -0.00021 2.05043 R12 2.74392 0.00014 0.00144 -0.00053 0.00091 2.74483 R13 2.74225 -0.00011 -0.00030 -0.00046 -0.00076 2.74149 R14 2.05779 0.00005 0.00058 -0.00042 0.00016 2.05794 R15 2.06575 -0.00006 0.00081 -0.00107 -0.00026 2.06549 R16 2.07306 0.00009 0.00068 -0.00028 0.00039 2.07346 R17 2.06028 0.00020 0.01046 -0.00919 0.00127 2.06156 R18 2.07137 0.00079 0.01290 -0.01006 0.00283 2.07420 R19 2.05886 0.00047 0.01036 -0.00871 0.00165 2.06051 R20 2.06472 -0.00000 -0.00002 0.00000 -0.00002 2.06470 R21 2.06352 -0.00012 -0.00114 0.00068 -0.00046 2.06306 R22 2.06273 0.00011 0.00113 -0.00070 0.00043 2.06315 A1 1.87961 -0.00002 0.00012 -0.00019 -0.00007 1.87953 A2 1.90104 0.00001 -0.00023 0.00018 -0.00005 1.90099 A3 1.90116 -0.00000 0.00009 -0.00019 -0.00009 1.90107 A4 1.95295 -0.00002 -0.00055 0.00022 -0.00032 1.95263 A5 1.95191 0.00004 0.00060 -0.00012 0.00048 1.95239 A6 1.87629 -0.00000 -0.00004 0.00008 0.00005 1.87634 A7 2.02285 -0.00002 0.00011 -0.00013 -0.00002 2.02282 A8 1.93751 -0.00012 -0.00050 -0.00010 -0.00030 1.93721 A9 2.13423 0.00023 -0.00005 0.00047 0.00072 2.13495 A10 2.21144 -0.00010 -0.00036 -0.00037 -0.00043 2.21102 A11 2.07467 -0.00015 -0.00043 0.00004 -0.00038 2.07428 A12 2.05673 -0.00016 0.00045 -0.00141 -0.00096 2.05577 A13 2.15163 0.00032 0.00009 0.00135 0.00144 2.15307 A14 2.22794 0.00097 -0.00185 0.00474 0.00290 2.23084 A15 2.04772 -0.00045 0.00123 -0.00237 -0.00114 2.04658 A16 2.00727 -0.00052 0.00053 -0.00224 -0.00170 2.00557 A17 2.10342 -0.00077 -0.00313 -0.00147 -0.00384 2.09958 A18 2.10160 0.00093 -0.00301 0.00365 0.00116 2.10276 A19 2.04167 -0.00018 0.00054 -0.00132 -0.00001 2.04167 A20 1.91338 -0.00006 0.00165 -0.00231 -0.00066 1.91272 A21 1.92816 -0.00031 -0.00333 0.00089 -0.00243 1.92573 A22 1.94907 0.00013 0.00127 0.00028 0.00155 1.95062 A23 1.89342 0.00013 0.00146 -0.00101 0.00046 1.89388 A24 1.88894 0.00004 -0.00083 0.00149 0.00066 1.88959 A25 1.88956 0.00008 -0.00020 0.00066 0.00047 1.89003 A26 1.91618 0.00058 0.00104 0.00317 0.00423 1.92041 A27 1.95698 -0.00012 -0.00092 -0.00135 -0.00227 1.95471 A28 1.90470 0.00027 0.00180 0.00109 0.00290 1.90761 A29 1.89498 -0.00024 -0.00056 -0.00161 -0.00218 1.89280 A30 1.89166 -0.00022 0.00255 -0.00204 0.00055 1.89220 A31 1.89818 -0.00027 -0.00393 0.00067 -0.00326 1.89492 A32 1.91614 -0.00002 -0.00005 -0.00008 -0.00013 1.91600 A33 1.93729 0.00005 0.00081 -0.00024 0.00056 1.93785 A34 1.93826 -0.00004 -0.00075 0.00028 -0.00047 1.93779 A35 1.88940 0.00002 0.00057 -0.00009 0.00049 1.88988 A36 1.89043 -0.00001 -0.00061 0.00012 -0.00049 1.88994 A37 1.89097 -0.00000 0.00002 0.00002 0.00004 1.89101 D1 -3.13979 0.00003 0.00215 -0.00047 0.00169 -3.13810 D2 -1.01845 0.00000 0.00143 -0.00020 0.00123 -1.01722 D3 1.02324 0.00000 0.00131 -0.00010 0.00121 1.02444 D4 3.14067 -0.00003 0.00006 0.00036 0.00041 3.14108 D5 -1.05428 0.00001 0.00125 0.00004 0.00129 -1.05299 D6 1.05052 0.00002 0.00132 0.00009 0.00141 1.05193 D7 1.05197 -0.00002 0.00059 0.00012 0.00071 1.05268 D8 3.14021 0.00003 0.00179 -0.00020 0.00159 -3.14139 D9 -1.03817 0.00003 0.00185 -0.00015 0.00170 -1.03647 D10 -1.05430 -0.00003 0.00060 -0.00007 0.00054 -1.05376 D11 1.03393 0.00001 0.00180 -0.00038 0.00142 1.03535 D12 3.13874 0.00002 0.00186 -0.00033 0.00153 3.14028 D13 -3.14111 0.00019 0.00153 0.00075 0.00229 -3.13882 D14 0.00175 -0.00019 -0.00315 0.00046 -0.00269 -0.00095 D15 3.10390 0.00003 0.01860 -0.00171 0.01692 3.12082 D16 -0.01920 -0.00008 0.00981 -0.00040 0.00939 -0.00980 D17 -0.03903 0.00043 0.02355 -0.00140 0.02217 -0.01686 D18 3.12106 0.00032 0.01476 -0.00009 0.01464 3.13570 D19 3.09087 0.00006 -0.00545 0.00737 0.00193 3.09280 D20 -0.02500 -0.00004 -0.00217 0.00120 -0.00095 -0.02596 D21 -0.07029 0.00017 0.00394 0.00595 0.00988 -0.06041 D22 3.09702 0.00007 0.00722 -0.00021 0.00699 3.10401 D23 2.88160 0.00021 0.01140 0.00037 0.01149 2.89308 D24 0.03556 0.00032 0.02445 -0.00283 0.02190 0.05747 D25 -0.28521 0.00032 0.00820 0.00641 0.01432 -0.27089 D26 -3.13124 0.00042 0.02125 0.00321 0.02474 -3.10650 D27 0.31991 0.00014 0.02064 0.00435 0.02470 0.34462 D28 2.40566 0.00007 0.02143 0.00220 0.02335 2.42901 D29 -1.77344 0.00004 0.01979 0.00383 0.02332 -1.75012 D30 -3.10742 0.00023 0.00631 0.00826 0.01486 -3.09256 D31 -1.02168 0.00016 0.00710 0.00611 0.01351 -1.00817 D32 1.08241 0.00013 0.00546 0.00774 0.01348 1.09589 D33 -0.78016 -0.00015 -0.02469 0.00179 -0.02307 -0.80323 D34 1.32783 -0.00014 -0.02531 0.00104 -0.02442 1.30341 D35 -2.85114 -0.00039 -0.02963 0.00175 -0.02802 -2.87916 D36 2.64686 0.00005 -0.01124 -0.00124 -0.01235 2.63451 D37 -1.52833 0.00007 -0.01187 -0.00198 -0.01370 -1.54203 D38 0.57588 -0.00018 -0.01618 -0.00128 -0.01729 0.55859 Item Value Threshold Converged? Maximum Force 0.001079 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.098706 0.001800 NO RMS Displacement 0.024313 0.001200 NO Predicted change in Energy=-5.628276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000094 0.024169 -0.014608 2 8 0 -0.470552 1.386063 -0.015590 3 6 0 -1.821140 1.549466 0.068992 4 6 0 -2.177510 2.960525 0.055626 5 6 0 -3.487143 3.304641 0.108082 6 7 0 -4.017018 4.549617 0.158335 7 6 0 -5.431918 4.754689 -0.098108 8 1 0 -5.966808 3.815285 0.033686 9 1 0 -5.842101 5.488534 0.600388 10 1 0 -5.612518 5.112912 -1.119366 11 6 0 -3.159466 5.717687 0.088697 12 1 0 -2.304449 5.593786 0.754821 13 1 0 -2.785104 5.892828 -0.928133 14 1 0 -3.720618 6.596260 0.408278 15 1 0 -4.212353 2.497940 0.132987 16 1 0 -1.375969 3.681683 -0.006525 17 8 0 -2.587317 0.606942 0.140150 18 6 0 1.510756 0.059231 -0.109261 19 1 0 1.904869 -0.959805 -0.110614 20 1 0 1.834421 0.552820 -1.027666 21 1 0 1.944115 0.592985 0.738839 22 1 0 -0.339183 -0.466864 0.899806 23 1 0 -0.448108 -0.505814 -0.857522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440863 0.000000 3 C 2.376916 1.363064 0.000000 4 C 3.656263 2.323297 1.455427 0.000000 5 C 4.789160 3.577158 2.420275 1.355103 0.000000 6 N 6.053534 4.755602 3.718975 2.433013 1.353979 7 C 7.203437 5.997466 4.831055 3.719385 2.434605 8 H 7.069411 6.009358 4.724589 3.884569 2.532791 9 H 8.022877 6.786990 5.653916 4.485178 3.249243 10 H 7.656049 6.445738 5.337123 4.220503 3.048555 11 C 6.512177 5.099421 4.377850 2.926990 2.435270 12 H 6.076405 4.654207 4.130432 2.727462 2.656543 13 H 6.559875 5.147894 4.559416 3.152039 2.874946 14 H 7.563961 6.155384 5.403079 3.965364 3.313516 15 H 4.887172 3.906331 2.573247 2.088194 1.085042 16 H 3.907750 2.467739 2.179502 1.080000 2.147638 17 O 2.656557 2.260968 1.216734 2.390490 2.843993 18 C 1.514218 2.386386 3.654327 4.695530 5.963129 19 H 2.146231 3.339873 4.495758 5.662371 6.878017 20 H 2.161297 2.651696 3.944501 4.802725 6.097663 21 H 2.161292 2.651179 3.942169 4.802064 6.103236 22 H 1.091901 2.070880 2.636671 3.979835 4.976015 23 H 1.091834 2.070882 2.639663 3.979973 4.968671 6 7 8 9 10 6 N 0.000000 7 C 1.452501 0.000000 8 H 2.087214 1.089017 0.000000 9 H 2.099500 1.093012 1.771008 0.000000 10 H 2.120245 1.097227 1.771690 1.775206 0.000000 11 C 1.450735 2.475136 3.391656 2.740596 2.800470 12 H 2.092601 3.348527 4.134728 3.542585 3.832380 13 H 2.121849 2.998321 3.919761 3.441666 2.939236 14 H 2.083044 2.564442 3.594373 2.400969 2.848387 15 H 2.061111 2.575589 2.196217 3.437760 3.219771 16 H 2.784893 4.196480 4.592959 4.855861 4.608164 17 O 4.193932 5.035110 4.661090 5.885183 5.571534 18 C 7.126813 8.381418 8.369130 9.167630 8.792100 19 H 8.092887 9.299680 9.207910 10.104560 9.716304 20 H 7.184729 8.445085 8.522284 9.270428 8.732683 21 H 7.178233 8.510354 8.571065 9.198409 8.999187 22 H 6.264290 7.361820 7.124403 8.114094 7.938451 23 H 6.271083 7.286149 7.065564 8.194686 7.636084 11 12 13 14 15 11 C 0.000000 12 H 1.090929 0.000000 13 H 1.097618 1.775610 0.000000 14 H 1.090374 1.769345 1.776513 0.000000 15 H 3.387817 3.689314 3.832529 4.136885 0.000000 16 H 2.708364 2.257844 2.779241 3.763535 3.076652 17 O 5.142929 5.032539 5.396382 6.101492 2.493325 18 C 7.339501 6.777442 7.290803 8.388556 6.225750 19 H 8.383085 7.836893 8.344026 9.434483 7.031056 20 H 7.270559 6.761571 7.061558 8.333281 6.457096 21 H 7.261666 6.561902 7.296070 8.260616 6.472867 22 H 6.845477 6.372971 7.054755 7.846236 4.937562 23 H 6.854105 6.576532 6.812427 7.921555 4.916624 16 17 18 19 20 16 H 0.000000 17 O 3.308007 0.000000 18 C 4.633130 4.142027 0.000000 19 H 5.684905 4.764169 1.092594 0.000000 20 H 4.597730 4.573674 1.091722 1.770306 0.000000 21 H 4.595496 4.570831 1.091772 1.770386 1.770363 22 H 4.371133 2.604657 2.171927 2.509922 3.078874 23 H 4.372672 2.609557 2.171708 2.510075 2.521823 21 22 23 21 H 0.000000 22 H 2.522428 0.000000 23 H 3.078710 1.761131 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.271156 -0.258758 0.014982 2 8 0 -1.978092 0.376900 0.018219 3 6 0 -0.903405 -0.459390 -0.041855 4 6 0 0.343171 0.291703 -0.028608 5 6 0 1.515730 -0.386923 -0.058199 6 7 0 2.769144 0.123047 -0.104514 7 6 0 3.915453 -0.723281 0.177376 8 1 0 3.634909 -1.768990 0.060136 9 1 0 4.730358 -0.502674 -0.516842 10 1 0 4.285823 -0.579168 1.200101 11 6 0 2.982282 1.557238 -0.056556 12 1 0 2.294650 2.060204 -0.737962 13 1 0 2.829798 1.962025 0.952236 14 1 0 4.002530 1.780591 -0.369800 15 1 0 1.462689 -1.470642 -0.065647 16 1 0 0.281413 1.369051 0.015061 17 8 0 -1.022558 -1.669147 -0.094128 18 6 0 -4.319944 0.831433 0.081173 19 1 0 -5.317381 0.385473 0.080050 20 1 0 -4.211202 1.424975 0.990975 21 1 0 -4.243297 1.501407 -0.777446 22 1 0 -3.367189 -0.861278 -0.890553 23 1 0 -3.334694 -0.936459 0.868673 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9070312 0.4817224 0.4342686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.8750766991 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.40D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000790 0.000074 0.000094 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925216865 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009587 -0.000039431 0.000029561 2 8 -0.000132955 0.000092616 0.000052515 3 6 0.000034383 -0.000124281 0.000099372 4 6 -0.000176378 0.000109679 -0.000097185 5 6 0.000093433 -0.000007964 -0.000102882 6 7 0.000229699 0.000168599 0.000389013 7 6 -0.000187684 -0.000086725 -0.000034114 8 1 -0.000022767 0.000058708 0.000141479 9 1 0.000101077 -0.000014982 -0.000086996 10 1 -0.000024570 -0.000039890 -0.000031680 11 6 -0.000079761 -0.000120175 -0.000072335 12 1 -0.000156814 0.000158026 -0.000017081 13 1 0.000118424 0.000012242 0.000061129 14 1 0.000069869 -0.000190524 -0.000060938 15 1 0.000027640 0.000013811 -0.000133272 16 1 0.000062965 -0.000041300 -0.000022251 17 8 0.000036929 0.000042775 -0.000076658 18 6 0.000002207 0.000005071 0.000020751 19 1 0.000001740 -0.000001668 0.000002846 20 1 0.000002117 0.000011684 -0.000011570 21 1 -0.000008489 -0.000014943 -0.000011010 22 1 0.000008359 0.000017647 -0.000020350 23 1 -0.000009008 -0.000008974 -0.000018343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389013 RMS 0.000095304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207372 RMS 0.000071064 Search for a local minimum. Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.42D-05 DEPred=-5.63D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 1.4816D+00 2.6223D-01 Trust test= 1.14D+00 RLast= 8.74D-02 DXMaxT set to 8.81D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00107 0.00576 0.00816 0.01155 0.01224 Eigenvalues --- 0.01428 0.01831 0.02088 0.02171 0.02512 Eigenvalues --- 0.02665 0.05351 0.05662 0.05705 0.05803 Eigenvalues --- 0.07327 0.07347 0.07419 0.07576 0.07758 Eigenvalues --- 0.11278 0.13631 0.15921 0.15947 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16013 Eigenvalues --- 0.16054 0.16060 0.16122 0.21925 0.21986 Eigenvalues --- 0.22499 0.23907 0.24581 0.25000 0.25007 Eigenvalues --- 0.25239 0.30634 0.30921 0.31375 0.33832 Eigenvalues --- 0.33965 0.34333 0.34392 0.34511 0.34776 Eigenvalues --- 0.34860 0.34930 0.35366 0.35989 0.37027 Eigenvalues --- 0.37793 0.38048 0.39508 0.41019 0.52157 Eigenvalues --- 0.53691 0.55548 0.96520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.10489928D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94621 -0.63085 -0.01075 -0.29576 0.00780 RFO-DIIS coefs: -0.01666 Iteration 1 RMS(Cart)= 0.04592890 RMS(Int)= 0.00225053 Iteration 2 RMS(Cart)= 0.00236444 RMS(Int)= 0.00030683 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00030680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72284 0.00003 0.00020 0.00011 0.00031 2.72315 R2 2.86146 -0.00000 -0.00008 0.00002 -0.00007 2.86139 R3 2.06339 -0.00003 0.00032 -0.00033 -0.00001 2.06339 R4 2.06327 0.00002 -0.00037 0.00032 -0.00004 2.06322 R5 2.57582 -0.00014 -0.00059 -0.00022 -0.00081 2.57501 R6 2.75036 0.00001 0.00093 0.00000 0.00093 2.75129 R7 2.29929 -0.00006 -0.00044 0.00002 -0.00042 2.29888 R8 2.56077 -0.00017 -0.00036 -0.00060 -0.00096 2.55981 R9 2.04090 0.00002 -0.00020 0.00035 0.00015 2.04106 R10 2.55865 -0.00006 0.00257 -0.00138 0.00119 2.55984 R11 2.05043 -0.00003 -0.00015 -0.00004 -0.00019 2.05025 R12 2.74483 0.00012 0.00139 0.00023 0.00162 2.74645 R13 2.74149 -0.00014 0.00068 -0.00058 0.00010 2.74159 R14 2.05794 -0.00002 0.00051 -0.00025 0.00026 2.05821 R15 2.06549 -0.00010 -0.00089 -0.00047 -0.00137 2.06413 R16 2.07346 0.00002 0.00079 -0.00014 0.00064 2.07410 R17 2.06156 -0.00015 0.00485 -0.00273 0.00212 2.06368 R18 2.07420 -0.00001 0.00456 -0.00319 0.00137 2.07557 R19 2.06051 -0.00021 0.00155 -0.00331 -0.00176 2.05875 R20 2.06470 0.00000 -0.00002 0.00002 -0.00000 2.06470 R21 2.06306 0.00002 -0.00048 0.00038 -0.00010 2.06295 R22 2.06315 -0.00002 0.00044 -0.00038 0.00006 2.06321 A1 1.87953 -0.00000 -0.00001 0.00005 0.00004 1.87957 A2 1.90099 -0.00000 -0.00014 -0.00003 -0.00017 1.90083 A3 1.90107 -0.00000 -0.00016 0.00001 -0.00015 1.90091 A4 1.95263 -0.00000 -0.00015 0.00013 -0.00002 1.95261 A5 1.95239 0.00000 0.00040 -0.00019 0.00021 1.95260 A6 1.87634 0.00000 0.00005 0.00003 0.00008 1.87642 A7 2.02282 -0.00001 -0.00002 -0.00002 -0.00005 2.02278 A8 1.93721 -0.00007 -0.00006 -0.00019 -0.00025 1.93696 A9 2.13495 0.00003 0.00091 -0.00032 0.00059 2.13554 A10 2.21102 0.00004 -0.00086 0.00052 -0.00034 2.21067 A11 2.07428 -0.00009 0.00110 -0.00034 0.00076 2.07504 A12 2.05577 -0.00003 0.00048 0.00015 0.00062 2.05640 A13 2.15307 0.00012 -0.00152 0.00018 -0.00135 2.15173 A14 2.23084 0.00011 -0.00383 -0.00135 -0.00520 2.22564 A15 2.04658 -0.00008 0.00272 0.00033 0.00304 2.04962 A16 2.00557 -0.00004 0.00109 0.00103 0.00212 2.00769 A17 2.09958 -0.00016 -0.00582 0.00091 -0.00648 2.09310 A18 2.10276 0.00009 -0.00997 -0.00106 -0.01236 2.09040 A19 2.04167 0.00006 0.00476 0.00044 0.00346 2.04512 A20 1.91272 0.00003 -0.00163 0.00067 -0.00097 1.91175 A21 1.92573 -0.00011 -0.00340 0.00003 -0.00337 1.92235 A22 1.95062 0.00005 0.00394 -0.00006 0.00388 1.95450 A23 1.89388 -0.00001 0.00003 -0.00087 -0.00086 1.89302 A24 1.88959 0.00002 -0.00028 0.00051 0.00023 1.88983 A25 1.89003 0.00001 0.00135 -0.00031 0.00104 1.89108 A26 1.92041 0.00011 0.00042 -0.00081 -0.00039 1.92002 A27 1.95471 0.00015 0.00035 0.00258 0.00292 1.95764 A28 1.90761 -0.00012 -0.00008 -0.00207 -0.00216 1.90545 A29 1.89280 -0.00008 -0.00201 0.00027 -0.00174 1.89106 A30 1.89220 -0.00007 0.00187 -0.00156 0.00029 1.89249 A31 1.89492 0.00001 -0.00048 0.00152 0.00104 1.89596 A32 1.91600 0.00000 -0.00014 0.00009 -0.00005 1.91595 A33 1.93785 -0.00000 0.00044 -0.00028 0.00015 1.93801 A34 1.93779 -0.00000 -0.00033 0.00018 -0.00015 1.93764 A35 1.88988 0.00000 0.00031 -0.00014 0.00016 1.89004 A36 1.88994 -0.00000 -0.00031 0.00015 -0.00017 1.88978 A37 1.89101 0.00000 0.00004 0.00001 0.00005 1.89106 D1 -3.13810 0.00000 0.00138 -0.00034 0.00105 -3.13706 D2 -1.01722 0.00000 0.00111 -0.00016 0.00094 -1.01627 D3 1.02444 0.00000 0.00100 -0.00014 0.00086 1.02531 D4 3.14108 -0.00000 -0.00008 0.00026 0.00019 3.14127 D5 -1.05299 0.00000 0.00049 -0.00003 0.00045 -1.05254 D6 1.05193 0.00000 0.00061 -0.00009 0.00052 1.05245 D7 1.05268 0.00000 0.00020 0.00019 0.00038 1.05306 D8 -3.14139 0.00000 0.00076 -0.00011 0.00065 -3.14074 D9 -1.03647 0.00000 0.00089 -0.00017 0.00072 -1.03575 D10 -1.05376 -0.00000 -0.00004 0.00019 0.00015 -1.05361 D11 1.03535 0.00000 0.00052 -0.00011 0.00041 1.03576 D12 3.14028 0.00000 0.00065 -0.00017 0.00048 3.14076 D13 -3.13882 0.00003 0.00052 0.00082 0.00134 -3.13749 D14 -0.00095 0.00000 -0.00182 0.00168 -0.00015 -0.00109 D15 3.12082 0.00006 0.00737 -0.00014 0.00724 3.12806 D16 -0.00980 0.00003 0.00270 0.00020 0.00290 -0.00690 D17 -0.01686 0.00009 0.00984 -0.00104 0.00880 -0.00806 D18 3.13570 0.00005 0.00517 -0.00070 0.00447 3.14017 D19 3.09280 0.00001 -0.00460 -0.00046 -0.00506 3.08774 D20 -0.02596 -0.00004 -0.00173 -0.00136 -0.00308 -0.02904 D21 -0.06041 0.00004 0.00036 -0.00082 -0.00046 -0.06087 D22 3.10401 -0.00000 0.00322 -0.00171 0.00151 3.10553 D23 2.89308 0.00004 -0.02716 -0.00144 -0.02804 2.86505 D24 0.05747 0.00007 0.02768 -0.00258 0.02452 0.08199 D25 -0.27089 0.00008 -0.02996 -0.00057 -0.02996 -0.30084 D26 -3.10650 0.00012 0.02488 -0.00171 0.02260 -3.08390 D27 0.34462 0.00015 0.07783 0.00424 0.08237 0.42699 D28 2.42901 0.00009 0.07472 0.00360 0.07863 2.50764 D29 -1.75012 0.00007 0.07674 0.00319 0.08023 -1.66988 D30 -3.09256 0.00012 0.02374 0.00508 0.02850 -3.06406 D31 -1.00817 0.00006 0.02063 0.00444 0.02476 -0.98341 D32 1.09589 0.00004 0.02264 0.00402 0.02636 1.12225 D33 -0.80323 -0.00017 -0.13529 0.00036 -0.13484 -0.93807 D34 1.30341 -0.00010 -0.13730 0.00185 -0.13537 1.16805 D35 -2.87916 -0.00008 -0.13773 0.00402 -0.13364 -3.01280 D36 2.63451 -0.00010 -0.08119 -0.00083 -0.08210 2.55241 D37 -1.54203 -0.00003 -0.08321 0.00066 -0.08263 -1.62466 D38 0.55859 -0.00000 -0.08364 0.00283 -0.08090 0.47769 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.207200 0.001800 NO RMS Displacement 0.045997 0.001200 NO Predicted change in Energy=-3.061923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001381 0.029621 -0.026651 2 8 0 -0.475568 1.390359 -0.016686 3 6 0 -1.826331 1.549282 0.066708 4 6 0 -2.186435 2.959960 0.063096 5 6 0 -3.495883 3.301309 0.124313 6 7 0 -4.021243 4.548187 0.189547 7 6 0 -5.431193 4.756685 -0.094744 8 1 0 -5.979862 3.833662 0.087603 9 1 0 -5.835478 5.534015 0.557490 10 1 0 -5.600160 5.057495 -1.136675 11 6 0 -3.148552 5.703382 0.096144 12 1 0 -2.350817 5.630018 0.838314 13 1 0 -2.689207 5.796449 -0.897184 14 1 0 -3.725551 6.605024 0.298632 15 1 0 -4.222047 2.495499 0.145712 16 1 0 -1.387196 3.684117 0.004902 17 8 0 -2.590473 0.604704 0.128067 18 6 0 1.509601 0.069525 -0.116600 19 1 0 1.906368 -0.948435 -0.126206 20 1 0 1.834737 0.572607 -1.029253 21 1 0 1.938983 0.596313 0.737894 22 1 0 -0.341765 -0.470382 0.882402 23 1 0 -0.445754 -0.493814 -0.875532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441027 0.000000 3 C 2.376663 1.362634 0.000000 4 C 3.656418 2.323161 1.455918 0.000000 5 C 4.789392 3.576859 2.420810 1.354593 0.000000 6 N 6.051733 4.752497 3.718355 2.430016 1.354608 7 C 7.199488 5.991366 4.827891 3.712357 2.431364 8 H 7.087031 6.023111 4.740322 3.892820 2.540649 9 H 8.042155 6.799132 5.673819 4.492850 3.262870 10 H 7.606444 6.400289 5.291264 4.182419 3.016995 11 C 6.489323 5.075405 4.359550 2.907426 2.427218 12 H 6.134529 4.714052 4.186032 2.785174 2.691441 13 H 6.421723 5.008902 4.439827 3.036542 2.814232 14 H 7.563806 6.152604 5.405677 3.963691 3.316272 15 H 4.891245 3.909452 2.577019 2.089561 1.084943 16 H 3.908556 2.468371 2.180407 1.080080 2.146477 17 O 2.656699 2.260759 1.216514 2.390543 2.844550 18 C 1.514183 2.386521 3.654001 4.695485 5.962998 19 H 2.146162 3.339995 4.495425 5.662368 6.878038 20 H 2.161337 2.651701 3.944419 4.802344 6.098528 21 H 2.161176 2.651406 3.941602 4.802213 6.101742 22 H 1.091898 2.070899 2.635970 3.980115 4.974818 23 H 1.091811 2.070897 2.639707 3.979893 4.970507 6 7 8 9 10 6 N 0.000000 7 C 1.453359 0.000000 8 H 2.087373 1.089156 0.000000 9 H 2.097305 1.092289 1.769983 0.000000 10 H 2.123967 1.097568 1.772229 1.775567 0.000000 11 C 1.450789 2.478533 3.392970 2.731501 2.819113 12 H 2.093222 3.334970 4.118304 3.497276 3.845334 13 H 2.124491 3.040314 3.956103 3.476200 3.012815 14 H 2.080844 2.545647 3.578673 2.380307 2.822962 15 H 2.062952 2.575425 2.209970 3.464866 3.179235 16 H 2.778294 4.185003 4.595844 4.849195 4.575853 17 O 4.195467 5.035701 4.681428 5.917142 5.521335 18 C 7.123369 8.375236 8.384658 9.179610 8.744661 19 H 8.090063 9.294578 9.225334 10.120562 9.666447 20 H 7.182146 8.436443 8.541066 9.271760 8.683516 21 H 7.172328 8.504204 8.579709 9.211715 8.958506 22 H 6.261362 7.360661 7.137551 8.144890 7.892073 23 H 6.272184 7.282306 7.090912 8.212028 7.579784 11 12 13 14 15 11 C 0.000000 12 H 1.092053 0.000000 13 H 1.098344 1.775996 0.000000 14 H 1.089444 1.769685 1.777014 0.000000 15 H 3.383099 3.715697 3.785961 4.142232 0.000000 16 H 2.681069 2.325870 2.640253 3.753116 3.077177 17 O 5.129229 5.080912 5.292930 6.109119 2.497489 18 C 7.313275 6.836210 7.144015 8.384031 6.229442 19 H 8.357531 7.894932 8.197998 9.431529 7.035061 20 H 7.240479 6.825253 6.911732 8.310844 6.462406 21 H 7.237196 6.614428 7.150877 8.269492 6.474247 22 H 6.827270 6.422859 6.924636 7.864615 4.939206 23 H 6.830410 6.638362 6.678395 7.907542 4.923345 16 17 18 19 20 16 H 0.000000 17 O 3.308448 0.000000 18 C 4.633732 4.142087 0.000000 19 H 5.685533 4.764291 1.092593 0.000000 20 H 4.596936 4.574156 1.091669 1.770365 0.000000 21 H 4.597312 4.570331 1.091803 1.770304 1.770378 22 H 4.372962 2.604134 2.171880 2.509965 3.078866 23 H 4.372251 2.610320 2.171806 2.510108 2.522206 21 22 23 21 H 0.000000 22 H 2.522010 0.000000 23 H 3.078715 1.761163 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267672 -0.258581 0.018641 2 8 0 -1.973483 0.375163 0.016744 3 6 0 -0.900566 -0.462827 -0.041527 4 6 0 0.347486 0.286822 -0.032006 5 6 0 1.519056 -0.392132 -0.068980 6 7 0 2.770248 0.123939 -0.125116 7 6 0 3.915372 -0.715454 0.185309 8 1 0 3.658514 -1.759894 0.013759 9 1 0 4.757817 -0.455978 -0.459714 10 1 0 4.233633 -0.606335 1.230039 11 6 0 2.961237 1.560069 -0.048672 12 1 0 2.352182 2.058830 -0.805554 13 1 0 2.687434 1.962670 0.935860 14 1 0 4.008088 1.792550 -0.240878 15 1 0 1.468723 -1.475882 -0.076366 16 1 0 0.287979 1.364410 0.010853 17 8 0 -1.020990 -1.672470 -0.088078 18 6 0 -4.314713 0.833502 0.080364 19 1 0 -5.312789 0.388987 0.083149 20 1 0 -4.203718 1.432110 0.986504 21 1 0 -4.238416 1.498359 -0.782294 22 1 0 -3.365711 -0.865674 -0.883616 23 1 0 -3.330884 -0.931672 0.875965 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8970834 0.4831231 0.4353570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 525.1307322071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.33D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000317 0.000401 -0.000515 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925200800 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021890 -0.000030900 0.000063208 2 8 -0.000015207 -0.000000104 0.000071392 3 6 0.000028817 -0.000041099 -0.000302861 4 6 -0.000126817 -0.000012888 0.000057953 5 6 0.000009519 -0.000205813 0.000356255 6 7 0.000235737 -0.000141824 -0.001194550 7 6 -0.000238070 -0.000006827 0.000033113 8 1 -0.000020276 0.000016709 0.000111185 9 1 -0.000031872 -0.000037533 -0.000015601 10 1 0.000075528 -0.000016694 0.000051046 11 6 0.000192400 0.000570059 0.000403213 12 1 0.000009765 0.000127435 -0.000350760 13 1 -0.000447982 -0.000202312 0.000364245 14 1 0.000221712 0.000108151 0.000114956 15 1 0.000023161 -0.000050740 0.000026610 16 1 0.000049809 -0.000088805 0.000190270 17 8 0.000014053 -0.000001020 0.000084859 18 6 0.000005963 0.000002796 0.000088030 19 1 -0.000000408 0.000000912 -0.000013137 20 1 0.000008418 0.000015411 -0.000039268 21 1 -0.000011575 -0.000015425 -0.000034601 22 1 0.000008352 0.000020176 -0.000034372 23 1 -0.000012916 -0.000009663 -0.000031185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194550 RMS 0.000210696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557459 RMS 0.000154095 Search for a local minimum. Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= 1.61D-05 DEPred=-3.06D-05 R=-5.25D-01 Trust test=-5.25D-01 RLast= 3.15D-01 DXMaxT set to 4.40D-01 ITU= -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00203 0.00574 0.00696 0.01155 0.01201 Eigenvalues --- 0.01489 0.01768 0.02084 0.02171 0.02524 Eigenvalues --- 0.02682 0.05351 0.05662 0.05704 0.05803 Eigenvalues --- 0.07311 0.07331 0.07451 0.07612 0.07737 Eigenvalues --- 0.11279 0.13631 0.15816 0.15969 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16023 Eigenvalues --- 0.16055 0.16062 0.16279 0.21925 0.21990 Eigenvalues --- 0.22479 0.23624 0.24226 0.25000 0.25009 Eigenvalues --- 0.25171 0.30738 0.30921 0.31365 0.33803 Eigenvalues --- 0.33967 0.34334 0.34390 0.34511 0.34775 Eigenvalues --- 0.34860 0.34924 0.35360 0.35991 0.36311 Eigenvalues --- 0.37801 0.38135 0.39492 0.39910 0.52161 Eigenvalues --- 0.53679 0.55411 0.96518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.06068714D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.50706 0.21845 0.27448 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03272360 RMS(Int)= 0.00095087 Iteration 2 RMS(Cart)= 0.00100965 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72315 0.00002 -0.00018 0.00015 -0.00002 2.72312 R2 2.86139 0.00000 0.00005 -0.00003 0.00002 2.86142 R3 2.06339 -0.00004 -0.00007 0.00010 0.00003 2.06342 R4 2.06322 0.00003 0.00011 -0.00014 -0.00003 2.06319 R5 2.57501 0.00000 0.00050 -0.00034 0.00015 2.57516 R6 2.75129 0.00007 -0.00059 0.00045 -0.00014 2.75115 R7 2.29888 -0.00000 0.00027 -0.00015 0.00013 2.29901 R8 2.55981 0.00001 0.00051 -0.00054 -0.00003 2.55978 R9 2.04106 -0.00003 0.00004 -0.00003 0.00001 2.04106 R10 2.55984 0.00036 -0.00121 0.00105 -0.00015 2.55968 R11 2.05025 0.00002 0.00015 -0.00009 0.00006 2.05030 R12 2.74645 0.00017 -0.00105 0.00113 0.00008 2.74653 R13 2.74159 0.00043 0.00016 -0.00040 -0.00024 2.74135 R14 2.05821 0.00001 -0.00017 0.00003 -0.00014 2.05807 R15 2.06413 -0.00002 0.00074 -0.00017 0.00057 2.06470 R16 2.07410 -0.00006 -0.00043 0.00015 -0.00027 2.07383 R17 2.06368 -0.00024 -0.00140 0.00098 -0.00042 2.06326 R18 2.07557 -0.00053 -0.00145 0.00180 0.00035 2.07592 R19 2.05875 -0.00001 0.00041 0.00172 0.00214 2.06089 R20 2.06470 -0.00000 0.00001 -0.00000 0.00000 2.06470 R21 2.06295 0.00004 0.00018 -0.00025 -0.00007 2.06288 R22 2.06321 -0.00004 -0.00015 0.00023 0.00008 2.06329 A1 1.87957 -0.00000 0.00000 -0.00002 -0.00002 1.87956 A2 1.90083 -0.00000 0.00010 -0.00004 0.00005 1.90088 A3 1.90091 -0.00000 0.00010 -0.00009 0.00001 1.90092 A4 1.95261 0.00001 0.00010 -0.00018 -0.00009 1.95252 A5 1.95260 -0.00000 -0.00023 0.00027 0.00004 1.95263 A6 1.87642 0.00000 -0.00005 0.00006 0.00001 1.87642 A7 2.02278 0.00003 0.00003 0.00005 0.00008 2.02286 A8 1.93696 0.00001 0.00021 -0.00035 -0.00014 1.93682 A9 2.13554 -0.00001 -0.00049 0.00024 -0.00024 2.13529 A10 2.21067 0.00001 0.00029 0.00010 0.00039 2.21106 A11 2.07504 0.00001 -0.00027 -0.00069 -0.00095 2.07409 A12 2.05640 -0.00010 -0.00005 -0.00100 -0.00104 2.05536 A13 2.15173 0.00009 0.00027 0.00173 0.00201 2.15373 A14 2.22564 0.00030 0.00177 0.00242 0.00419 2.22983 A15 2.04962 -0.00020 -0.00119 -0.00142 -0.00260 2.04702 A16 2.00769 -0.00009 -0.00058 -0.00098 -0.00155 2.00613 A17 2.09310 -0.00026 0.00425 -0.00199 0.00235 2.09545 A18 2.09040 0.00047 0.00577 0.00297 0.00886 2.09926 A19 2.04512 -0.00016 -0.00170 -0.00005 -0.00163 2.04349 A20 1.91175 -0.00000 0.00066 0.00026 0.00092 1.91267 A21 1.92235 0.00006 0.00233 -0.00174 0.00059 1.92295 A22 1.95450 -0.00009 -0.00234 0.00064 -0.00170 1.95280 A23 1.89302 -0.00006 0.00030 -0.00022 0.00008 1.89310 A24 1.88983 0.00008 -0.00030 0.00102 0.00072 1.89055 A25 1.89108 0.00002 -0.00065 0.00007 -0.00058 1.89050 A26 1.92002 0.00036 -0.00097 0.00389 0.00292 1.92294 A27 1.95764 -0.00056 -0.00082 -0.00282 -0.00363 1.95400 A28 1.90545 0.00038 0.00027 0.00265 0.00292 1.90837 A29 1.89106 -0.00000 0.00145 -0.00142 0.00003 1.89110 A30 1.89249 -0.00020 -0.00029 -0.00030 -0.00059 1.89189 A31 1.89596 0.00002 0.00038 -0.00204 -0.00166 1.89431 A32 1.91595 0.00000 0.00006 -0.00004 0.00003 1.91598 A33 1.93801 -0.00001 -0.00023 0.00029 0.00006 1.93806 A34 1.93764 0.00001 0.00020 -0.00028 -0.00008 1.93756 A35 1.89004 -0.00000 -0.00021 0.00028 0.00007 1.89011 A36 1.88978 0.00000 0.00022 -0.00029 -0.00007 1.88970 A37 1.89106 0.00000 -0.00004 0.00004 -0.00000 1.89106 D1 -3.13706 -0.00001 -0.00098 0.00110 0.00012 -3.13693 D2 -1.01627 0.00000 -0.00080 0.00084 0.00004 -1.01623 D3 1.02531 -0.00000 -0.00076 0.00084 0.00008 1.02539 D4 3.14127 0.00001 -0.00021 0.00063 0.00043 -3.14149 D5 -1.05254 0.00000 -0.00058 0.00115 0.00057 -1.05197 D6 1.05245 0.00000 -0.00064 0.00120 0.00055 1.05301 D7 1.05306 0.00001 -0.00038 0.00081 0.00042 1.05349 D8 -3.14074 -0.00000 -0.00076 0.00132 0.00056 -3.14018 D9 -1.03575 -0.00000 -0.00082 0.00137 0.00055 -1.03520 D10 -1.05361 0.00000 -0.00022 0.00067 0.00045 -1.05317 D11 1.03576 -0.00001 -0.00059 0.00118 0.00059 1.03635 D12 3.14076 -0.00001 -0.00066 0.00123 0.00057 3.14133 D13 -3.13749 -0.00004 -0.00129 0.00148 0.00019 -3.13730 D14 -0.00109 0.00006 0.00081 -0.00007 0.00075 -0.00035 D15 3.12806 0.00007 -0.00821 0.01652 0.00831 3.13636 D16 -0.00690 0.00004 -0.00401 0.00921 0.00520 -0.00169 D17 -0.00806 -0.00004 -0.01042 0.01814 0.00772 -0.00034 D18 3.14017 -0.00007 -0.00622 0.01083 0.00462 -3.13840 D19 3.08774 0.00010 0.00196 0.00265 0.00461 3.09236 D20 -0.02904 0.00013 0.00178 0.00104 0.00282 -0.02622 D21 -0.06087 0.00013 -0.00248 0.01037 0.00789 -0.05298 D22 3.10553 0.00016 -0.00266 0.00876 0.00610 3.11162 D23 2.86505 0.00022 0.01067 0.01989 0.03052 2.89557 D24 0.08199 0.00009 -0.01810 0.01694 -0.00112 0.08087 D25 -0.30084 0.00019 0.01084 0.02146 0.03226 -0.26858 D26 -3.08390 0.00006 -0.01793 0.01851 0.00062 -3.08328 D27 0.42699 -0.00007 -0.04738 0.01338 -0.03400 0.39299 D28 2.50764 -0.00012 -0.04517 0.01220 -0.03296 2.47468 D29 -1.66988 -0.00011 -0.04595 0.01152 -0.03442 -1.70431 D30 -3.06406 0.00018 -0.01813 0.01688 -0.00126 -3.06532 D31 -0.98341 0.00014 -0.01591 0.01570 -0.00023 -0.98364 D32 1.12225 0.00015 -0.01669 0.01502 -0.00168 1.12057 D33 -0.93807 0.00030 0.07280 0.00686 0.07968 -0.85839 D34 1.16805 0.00018 0.07343 0.00586 0.07931 1.24736 D35 -3.01280 0.00010 0.07357 0.00328 0.07687 -2.93593 D36 2.55241 0.00020 0.04386 0.00440 0.04824 2.60065 D37 -1.62466 0.00008 0.04449 0.00340 0.04787 -1.57679 D38 0.47769 0.00000 0.04462 0.00083 0.04542 0.52311 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.132795 0.001800 NO RMS Displacement 0.032763 0.001200 NO Predicted change in Energy=-4.642725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000901 0.025215 -0.025651 2 8 0 -0.471555 1.387158 -0.014697 3 6 0 -1.822851 1.549457 0.053485 4 6 0 -2.178826 2.961111 0.052186 5 6 0 -3.487813 3.304863 0.109394 6 7 0 -4.016343 4.550491 0.171106 7 6 0 -5.433527 4.753260 -0.079600 8 1 0 -5.972021 3.822915 0.095278 9 1 0 -5.830460 5.515055 0.595583 10 1 0 -5.624658 5.073705 -1.111648 11 6 0 -3.156348 5.715247 0.080711 12 1 0 -2.314241 5.615876 0.768515 13 1 0 -2.759479 5.855021 -0.934041 14 1 0 -3.723189 6.605060 0.356896 15 1 0 -4.213441 2.498474 0.128546 16 1 0 -1.376369 3.682294 0.001814 17 8 0 -2.590020 0.606500 0.101981 18 6 0 1.511161 0.061480 -0.097352 19 1 0 1.905333 -0.957483 -0.107638 20 1 0 1.848559 0.568589 -1.003254 21 1 0 1.931648 0.582496 0.765121 22 1 0 -0.353364 -0.478308 0.876851 23 1 0 -0.436502 -0.492893 -0.882291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441015 0.000000 3 C 2.376779 1.362714 0.000000 4 C 3.656351 2.323053 1.455845 0.000000 5 C 4.788829 3.576423 2.420057 1.354579 0.000000 6 N 6.053149 4.754652 3.719065 2.432435 1.354526 7 C 7.202134 5.996334 4.828980 3.717828 2.432977 8 H 7.077530 6.016655 4.731382 3.890102 2.537690 9 H 8.031689 6.791895 5.663988 4.489136 3.257195 10 H 7.635004 6.430273 5.313342 4.206105 3.030818 11 C 6.507274 5.094072 4.374101 2.922606 2.433237 12 H 6.102273 4.678779 4.157943 2.753042 2.674414 13 H 6.513184 5.103096 4.515569 3.111996 2.850006 14 H 7.569420 6.159359 5.409478 3.969416 3.317824 15 H 4.887359 3.906053 2.573167 2.087947 1.084973 16 H 3.907287 2.467106 2.179681 1.080084 2.147609 17 O 2.656636 2.260737 1.216581 2.390764 2.843810 18 C 1.514196 2.386507 3.654102 4.695341 5.962551 19 H 2.146194 3.339997 4.495561 5.662268 6.877552 20 H 2.161358 2.651458 3.944370 4.801869 6.099348 21 H 2.161164 2.651600 3.941789 4.802300 6.100149 22 H 1.091913 2.070939 2.636125 3.980199 4.972539 23 H 1.091794 2.070879 2.639855 3.979834 4.971608 6 7 8 9 10 6 N 0.000000 7 C 1.453403 0.000000 8 H 2.088012 1.089082 0.000000 9 H 2.097996 1.092593 1.770221 0.000000 10 H 2.122708 1.097424 1.772514 1.775326 0.000000 11 C 1.450661 2.477229 3.392513 2.730576 2.815289 12 H 2.095016 3.345646 4.128839 3.521912 3.845494 13 H 2.121993 3.015706 3.938195 3.447644 2.975105 14 H 2.083677 2.558310 3.586923 2.384465 2.849079 15 H 2.061900 2.572157 2.201784 3.454364 3.187700 16 H 2.784221 4.196919 4.598754 4.852886 4.606928 17 O 4.194549 5.031314 4.667259 5.902373 5.535147 18 C 7.125769 8.381038 8.377560 9.171752 8.779016 19 H 8.092078 9.299045 9.216621 10.110923 9.699693 20 H 7.185523 8.449461 8.541598 9.273141 8.726787 21 H 7.174708 8.506152 8.568372 9.198326 8.988381 22 H 6.261334 7.354737 7.119037 8.123921 7.909837 23 H 6.273805 7.289491 7.086876 8.208186 7.612922 11 12 13 14 15 11 C 0.000000 12 H 1.091830 0.000000 13 H 1.098528 1.775986 0.000000 14 H 1.090575 1.770042 1.777024 0.000000 15 H 3.386349 3.706037 3.809134 4.142044 0.000000 16 H 2.703229 2.281704 2.740358 3.765130 3.076763 17 O 5.140085 5.061044 5.352479 6.109973 2.493145 18 C 7.333650 6.799613 7.245932 8.391853 6.225837 19 H 8.377435 7.860121 8.297809 9.438650 7.031275 20 H 7.260314 6.778140 7.013214 8.326666 6.461678 21 H 7.259563 6.585021 7.259018 8.271342 6.468255 22 H 6.844756 6.402800 7.012829 7.861308 4.931672 23 H 6.845870 6.600615 6.759801 7.919521 4.922940 16 17 18 19 20 16 H 0.000000 17 O 3.308095 0.000000 18 C 4.632273 4.142036 0.000000 19 H 5.684108 4.764261 1.092595 0.000000 20 H 4.594070 4.574272 1.091630 1.770380 0.000000 21 H 4.597212 4.570099 1.091845 1.770292 1.770380 22 H 4.372967 2.603816 2.171841 2.510088 3.078839 23 H 4.370032 2.610573 2.171831 2.510005 2.522475 21 22 23 21 H 0.000000 22 H 2.521719 0.000000 23 H 3.078727 1.761165 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270285 -0.259490 0.016668 2 8 0 -1.977139 0.376350 0.014105 3 6 0 -0.902533 -0.460278 -0.033478 4 6 0 0.344034 0.291714 -0.025478 5 6 0 1.516213 -0.386155 -0.062559 6 7 0 2.769150 0.125831 -0.115107 7 6 0 3.915400 -0.725253 0.157196 8 1 0 3.644824 -1.766793 -0.010384 9 1 0 4.741264 -0.470379 -0.511195 10 1 0 4.264952 -0.621908 1.192316 11 6 0 2.977412 1.559319 -0.036644 12 1 0 2.317306 2.074658 -0.737201 13 1 0 2.782424 1.948087 0.972118 14 1 0 4.009506 1.789493 -0.303394 15 1 0 1.464013 -1.469834 -0.071484 16 1 0 0.281336 1.369274 0.013422 17 8 0 -1.021044 -1.670484 -0.071244 18 6 0 -4.319304 0.831363 0.065522 19 1 0 -5.316675 0.385264 0.068895 20 1 0 -4.212218 1.438063 0.966689 21 1 0 -4.241272 1.488768 -0.802726 22 1 0 -3.364188 -0.874214 -0.880868 23 1 0 -3.335471 -0.925528 0.879315 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9059694 0.4821511 0.4344502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9215778094 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000359 -0.000242 0.000352 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925239809 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001142 -0.000003800 0.000083472 2 8 0.000034153 -0.000020951 0.000014193 3 6 0.000013761 0.000090962 -0.000143275 4 6 0.000147700 -0.000060586 0.000019947 5 6 -0.000169078 0.000299466 0.000106968 6 7 -0.000157642 -0.000206502 -0.000001970 7 6 0.000108568 0.000089445 -0.000078676 8 1 0.000032581 0.000028316 0.000061372 9 1 0.000003785 -0.000047084 -0.000047551 10 1 -0.000007018 -0.000018590 0.000023003 11 6 0.000370119 0.000482613 -0.000305210 12 1 -0.000438397 0.000005551 -0.000224141 13 1 -0.000126999 -0.000068355 0.000530132 14 1 0.000227288 -0.000519298 -0.000000344 15 1 0.000016479 -0.000005096 0.000013455 16 1 -0.000022676 -0.000014784 -0.000052558 17 8 -0.000030842 -0.000039094 0.000087036 18 6 0.000005237 0.000003026 0.000138181 19 1 -0.000000609 -0.000000222 -0.000017654 20 1 0.000013709 0.000023103 -0.000061766 21 1 -0.000018036 -0.000020855 -0.000057294 22 1 0.000010565 0.000021405 -0.000044340 23 1 -0.000013791 -0.000018671 -0.000042979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530132 RMS 0.000155738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543965 RMS 0.000109123 Search for a local minimum. Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.90D-05 DEPred=-4.64D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 7.4080D-01 5.2912D-01 Trust test= 8.40D-01 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00209 0.00575 0.00724 0.01156 0.01289 Eigenvalues --- 0.01437 0.01959 0.02101 0.02173 0.02541 Eigenvalues --- 0.02715 0.05351 0.05662 0.05704 0.05805 Eigenvalues --- 0.07319 0.07346 0.07462 0.07598 0.07907 Eigenvalues --- 0.11278 0.13632 0.15906 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16021 Eigenvalues --- 0.16047 0.16116 0.16512 0.21926 0.21993 Eigenvalues --- 0.22555 0.23796 0.24468 0.24999 0.25011 Eigenvalues --- 0.25254 0.30730 0.30921 0.31402 0.33831 Eigenvalues --- 0.33968 0.34335 0.34392 0.34511 0.34778 Eigenvalues --- 0.34861 0.34931 0.35370 0.36003 0.37269 Eigenvalues --- 0.37808 0.38086 0.39513 0.41880 0.52162 Eigenvalues --- 0.53842 0.55875 0.96534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.01635152D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74147 -0.08535 -1.22643 0.36245 0.38464 RFO-DIIS coefs: -0.40129 0.11600 0.10852 Iteration 1 RMS(Cart)= 0.01177040 RMS(Int)= 0.00008206 Iteration 2 RMS(Cart)= 0.00008407 RMS(Int)= 0.00003365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72312 -0.00000 0.00008 -0.00005 0.00003 2.72315 R2 2.86142 -0.00000 0.00001 -0.00001 -0.00000 2.86142 R3 2.06342 -0.00005 -0.00027 0.00012 -0.00016 2.06326 R4 2.06319 0.00005 0.00026 -0.00012 0.00014 2.06333 R5 2.57516 0.00003 -0.00023 0.00029 0.00007 2.57522 R6 2.75115 -0.00003 -0.00016 0.00022 0.00006 2.75121 R7 2.29901 0.00005 -0.00001 0.00006 0.00005 2.29905 R8 2.55978 0.00015 -0.00022 0.00053 0.00031 2.56009 R9 2.04106 -0.00002 0.00014 -0.00016 -0.00002 2.04104 R10 2.55968 -0.00024 -0.00062 0.00010 -0.00052 2.55916 R11 2.05030 -0.00001 -0.00001 0.00005 0.00004 2.05035 R12 2.74653 -0.00012 0.00010 -0.00029 -0.00019 2.74634 R13 2.74135 -0.00006 0.00083 -0.00048 0.00035 2.74170 R14 2.05807 -0.00003 -0.00005 0.00005 0.00000 2.05807 R15 2.06470 -0.00006 -0.00045 0.00015 -0.00030 2.06440 R16 2.07383 -0.00003 -0.00011 0.00005 -0.00006 2.07378 R17 2.06326 -0.00048 -0.00097 0.00009 -0.00088 2.06238 R18 2.07592 -0.00054 -0.00176 0.00005 -0.00171 2.07420 R19 2.06089 -0.00054 -0.00170 0.00005 -0.00166 2.05923 R20 2.06470 0.00000 0.00001 -0.00001 -0.00000 2.06470 R21 2.06288 0.00007 0.00033 -0.00011 0.00022 2.06310 R22 2.06329 -0.00006 -0.00032 0.00012 -0.00020 2.06309 A1 1.87956 -0.00001 -0.00000 -0.00005 -0.00005 1.87951 A2 1.90088 0.00000 -0.00001 0.00002 0.00002 1.90090 A3 1.90092 0.00000 -0.00003 -0.00004 -0.00007 1.90085 A4 1.95252 0.00001 0.00024 -0.00001 0.00023 1.95275 A5 1.95263 -0.00001 -0.00024 0.00008 -0.00016 1.95247 A6 1.87642 -0.00000 0.00004 -0.00001 0.00003 1.87646 A7 2.02286 0.00001 -0.00002 0.00012 0.00010 2.02296 A8 1.93682 0.00002 -0.00031 0.00043 0.00020 1.93703 A9 2.13529 -0.00001 -0.00009 -0.00002 -0.00004 2.13526 A10 2.21106 -0.00001 0.00016 -0.00041 -0.00016 2.21089 A11 2.07409 0.00002 -0.00007 0.00046 0.00041 2.07451 A12 2.05536 -0.00001 -0.00000 0.00010 0.00012 2.05548 A13 2.15373 -0.00001 -0.00001 -0.00056 -0.00055 2.15318 A14 2.22983 -0.00002 -0.00073 -0.00052 -0.00124 2.22859 A15 2.04702 -0.00001 0.00009 0.00043 0.00052 2.04753 A16 2.00613 0.00002 0.00063 0.00011 0.00074 2.00687 A17 2.09545 0.00008 -0.00033 0.00044 -0.00005 2.09540 A18 2.09926 -0.00012 -0.00092 -0.00109 -0.00214 2.09712 A19 2.04349 0.00004 0.00054 0.00067 0.00104 2.04453 A20 1.91267 -0.00006 0.00033 -0.00094 -0.00061 1.91206 A21 1.92295 0.00003 -0.00009 -0.00000 -0.00010 1.92285 A22 1.95280 0.00003 0.00018 0.00058 0.00076 1.95356 A23 1.89310 -0.00002 -0.00095 0.00042 -0.00053 1.89257 A24 1.89055 0.00003 0.00045 -0.00021 0.00024 1.89079 A25 1.89050 -0.00001 0.00005 0.00016 0.00020 1.89071 A26 1.92294 -0.00014 -0.00065 -0.00123 -0.00187 1.92107 A27 1.95400 0.00016 0.00145 -0.00012 0.00133 1.95533 A28 1.90837 -0.00016 -0.00223 0.00097 -0.00125 1.90711 A29 1.89110 0.00003 0.00063 -0.00021 0.00043 1.89152 A30 1.89189 0.00002 -0.00144 0.00091 -0.00052 1.89138 A31 1.89431 0.00010 0.00218 -0.00029 0.00189 1.89619 A32 1.91598 0.00000 0.00006 -0.00006 -0.00000 1.91598 A33 1.93806 -0.00002 -0.00033 0.00011 -0.00023 1.93784 A34 1.93756 0.00002 0.00026 -0.00004 0.00023 1.93779 A35 1.89011 -0.00000 -0.00025 0.00004 -0.00021 1.88990 A36 1.88970 0.00000 0.00025 -0.00004 0.00022 1.88992 A37 1.89106 -0.00000 0.00000 -0.00001 -0.00001 1.89106 D1 -3.13693 -0.00001 -0.00072 -0.00004 -0.00076 -3.13770 D2 -1.01623 -0.00000 -0.00043 -0.00008 -0.00050 -1.01674 D3 1.02539 0.00000 -0.00041 -0.00009 -0.00050 1.02489 D4 -3.14149 0.00001 0.00013 -0.00001 0.00011 -3.14138 D5 -1.05197 -0.00000 -0.00036 0.00006 -0.00029 -1.05227 D6 1.05301 -0.00000 -0.00040 0.00010 -0.00030 1.05270 D7 1.05349 0.00001 -0.00001 -0.00001 -0.00001 1.05347 D8 -3.14018 -0.00001 -0.00049 0.00007 -0.00042 -3.14060 D9 -1.03520 -0.00001 -0.00053 0.00011 -0.00043 -1.03563 D10 -1.05317 0.00001 -0.00006 -0.00004 -0.00010 -1.05327 D11 1.03635 -0.00001 -0.00054 0.00003 -0.00051 1.03584 D12 3.14133 -0.00001 -0.00058 0.00007 -0.00051 3.14082 D13 -3.13730 -0.00002 0.00073 -0.00073 0.00000 -3.13730 D14 -0.00035 0.00003 0.00110 -0.00053 0.00057 0.00022 D15 3.13636 -0.00003 -0.00501 -0.00050 -0.00551 3.13086 D16 -0.00169 0.00001 -0.00331 0.00024 -0.00307 -0.00476 D17 -0.00034 -0.00008 -0.00540 -0.00071 -0.00610 -0.00644 D18 -3.13840 -0.00004 -0.00370 0.00004 -0.00367 3.14112 D19 3.09236 0.00001 -0.00048 0.00018 -0.00029 3.09206 D20 -0.02622 -0.00004 -0.00042 -0.00074 -0.00116 -0.02739 D21 -0.05298 -0.00004 -0.00227 -0.00060 -0.00287 -0.05586 D22 3.11162 -0.00008 -0.00221 -0.00153 -0.00374 3.10788 D23 2.89557 -0.00011 -0.00852 -0.00141 -0.00989 2.88568 D24 0.08087 -0.00014 -0.00436 -0.00164 -0.00604 0.07483 D25 -0.26858 -0.00007 -0.00858 -0.00050 -0.00904 -0.27762 D26 -3.08328 -0.00009 -0.00442 -0.00072 -0.00519 -3.08847 D27 0.39299 0.00004 0.01199 0.00114 0.01316 0.40615 D28 2.47468 0.00000 0.01098 0.00107 0.01207 2.48675 D29 -1.70431 0.00003 0.01109 0.00166 0.01277 -1.69153 D30 -3.06532 0.00004 0.00784 0.00103 0.00884 -3.05648 D31 -0.98364 0.00000 0.00683 0.00096 0.00776 -0.97587 D32 1.12057 0.00002 0.00694 0.00155 0.00846 1.12903 D33 -0.85839 -0.00005 -0.01793 0.00140 -0.01652 -0.87491 D34 1.24736 -0.00001 -0.01661 0.00022 -0.01638 1.23098 D35 -2.93593 0.00011 -0.01445 0.00043 -0.01400 -2.94993 D36 2.60065 -0.00009 -0.01380 0.00122 -0.01261 2.58804 D37 -1.57679 -0.00005 -0.01248 0.00003 -0.01246 -1.58925 D38 0.52311 0.00007 -0.01032 0.00025 -0.01008 0.51303 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.045588 0.001800 NO RMS Displacement 0.011768 0.001200 NO Predicted change in Energy=-7.438555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000863 0.026454 -0.024364 2 8 0 -0.472705 1.388014 -0.015063 3 6 0 -1.823752 1.549448 0.060399 4 6 0 -2.181190 2.960763 0.056633 5 6 0 -3.490521 3.303859 0.113769 6 7 0 -4.018123 4.549669 0.173641 7 6 0 -5.432764 4.754454 -0.088920 8 1 0 -5.975031 3.827511 0.092264 9 1 0 -5.831818 5.523812 0.576105 10 1 0 -5.616522 5.064954 -1.125307 11 6 0 -3.154031 5.711997 0.088244 12 1 0 -2.326005 5.615651 0.792639 13 1 0 -2.738015 5.842678 -0.919042 14 1 0 -3.723963 6.603667 0.348139 15 1 0 -4.216123 2.497432 0.133648 16 1 0 -1.379714 3.682729 0.002249 17 8 0 -2.589799 0.605992 0.116937 18 6 0 1.510666 0.063910 -0.106011 19 1 0 1.905749 -0.954706 -0.115453 20 1 0 1.841479 0.568029 -1.016139 21 1 0 1.936408 0.588483 0.751579 22 1 0 -0.347180 -0.474311 0.881943 23 1 0 -0.441388 -0.494910 -0.876595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441030 0.000000 3 C 2.376893 1.362749 0.000000 4 C 3.656577 2.323273 1.455879 0.000000 5 C 4.789382 3.576908 2.420521 1.354743 0.000000 6 N 6.052856 4.754120 3.718792 2.431592 1.354250 7 C 7.201646 5.995045 4.829009 3.716349 2.432616 8 H 7.081831 6.019822 4.735368 3.891755 2.539186 9 H 8.036264 6.795175 5.667990 4.490675 3.259389 10 H 7.624578 6.419609 5.305637 4.198346 3.025995 11 C 6.502350 5.088911 4.370038 2.918340 2.431668 12 H 6.108429 4.686152 4.162024 2.758824 2.676069 13 H 6.490063 5.078665 4.497444 3.093127 2.842282 14 H 7.567031 6.156755 5.407284 3.966847 3.316347 15 H 4.888672 3.907185 2.574388 2.088435 1.084997 16 H 3.907722 2.467526 2.179780 1.080072 2.147437 17 O 2.656769 2.260767 1.216607 2.390720 2.844256 18 C 1.514196 2.386479 3.654156 4.695530 5.963006 19 H 2.146193 3.339979 4.495653 5.662471 6.878056 20 H 2.161284 2.651411 3.944115 4.801862 6.098499 21 H 2.161246 2.651569 3.942080 4.802632 6.101773 22 H 1.091830 2.070901 2.636437 3.980510 4.974460 23 H 1.091870 2.070899 2.639752 3.979887 4.970783 6 7 8 9 10 6 N 0.000000 7 C 1.453301 0.000000 8 H 2.087492 1.089084 0.000000 9 H 2.097718 1.092435 1.769759 0.000000 10 H 2.123126 1.097395 1.772645 1.775305 0.000000 11 C 1.450847 2.478085 3.392543 2.728364 2.820503 12 H 2.093499 3.342269 4.123513 3.513694 3.848284 13 H 2.122382 3.022417 3.944859 3.450907 2.988846 14 H 2.082279 2.555506 3.583270 2.379309 2.849643 15 H 2.062155 2.573695 2.205580 3.459077 3.184063 16 H 2.782474 4.193342 4.598479 4.851817 4.597007 17 O 4.194748 5.033345 4.673178 5.908170 5.530512 18 C 7.125149 8.379303 8.380911 9.175395 8.766197 19 H 8.091600 9.297795 9.220599 10.115305 9.687140 20 H 7.183591 8.443963 8.541114 9.272245 8.709537 21 H 7.175058 8.506848 8.574199 9.205086 8.978210 22 H 6.262419 7.358378 7.127551 8.133404 7.904332 23 H 6.272464 7.286295 7.088245 8.209268 7.599734 11 12 13 14 15 11 C 0.000000 12 H 1.091367 0.000000 13 H 1.097620 1.775146 0.000000 14 H 1.089699 1.768627 1.776779 0.000000 15 H 3.385784 3.705416 3.805737 4.141183 0.000000 16 H 2.696947 2.292678 2.712773 3.761252 3.076916 17 O 5.137166 5.061901 5.340234 6.108346 2.494544 18 C 7.327893 6.808043 7.218481 8.389041 6.227003 19 H 8.371846 7.867781 8.271320 9.435973 7.032540 20 H 7.255012 6.791031 6.985923 8.322519 6.460584 21 H 7.252791 6.591076 7.228263 8.269523 6.471442 22 H 6.839501 6.404011 6.990278 7.860367 4.935576 23 H 6.842152 6.608864 6.741018 7.916127 4.921719 16 17 18 19 20 16 H 0.000000 17 O 3.308137 0.000000 18 C 4.632696 4.142146 0.000000 19 H 5.684534 4.764424 1.092593 0.000000 20 H 4.595058 4.574006 1.091744 1.770336 0.000000 21 H 4.597013 4.570517 1.091739 1.770343 1.770383 22 H 4.372753 2.604156 2.171941 2.510233 3.078866 23 H 4.370983 2.610509 2.171772 2.509941 2.522062 21 22 23 21 H 0.000000 22 H 2.522162 0.000000 23 H 3.078734 1.761179 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269675 -0.259157 0.017082 2 8 0 -1.976154 0.375956 0.015322 3 6 0 -0.902002 -0.460977 -0.037822 4 6 0 0.345122 0.290142 -0.028418 5 6 0 1.517283 -0.388166 -0.063963 6 7 0 2.769533 0.124884 -0.115343 7 6 0 3.915443 -0.722023 0.170534 8 1 0 3.650345 -1.764250 -0.001480 9 1 0 4.748086 -0.464112 -0.487950 10 1 0 4.252462 -0.618550 1.209759 11 6 0 2.972811 1.559670 -0.044468 12 1 0 2.325029 2.065611 -0.762440 13 1 0 2.757589 1.957115 0.955776 14 1 0 4.008209 1.788996 -0.295076 15 1 0 1.465355 -1.471892 -0.071686 16 1 0 0.283312 1.367665 0.012567 17 8 0 -1.021216 -1.670941 -0.081503 18 6 0 -4.317912 0.832071 0.073718 19 1 0 -5.315550 0.386573 0.076822 20 1 0 -4.208663 1.433707 0.978155 21 1 0 -4.241172 1.494225 -0.790895 22 1 0 -3.365596 -0.869275 -0.883278 23 1 0 -3.333595 -0.929498 0.876581 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9025267 0.4823953 0.4347042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9780171503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.36D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000073 0.000066 -0.000100 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925243441 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014595 0.000011157 -0.000008214 2 8 -0.000005254 0.000025684 0.000005206 3 6 -0.000016303 0.000012450 -0.000026748 4 6 0.000033637 -0.000069008 0.000017400 5 6 0.000033703 -0.000027422 0.000010147 6 7 -0.000068591 0.000046813 -0.000159113 7 6 0.000028080 -0.000023234 0.000021311 8 1 -0.000017398 -0.000009403 0.000010505 9 1 0.000010535 -0.000001579 -0.000013746 10 1 0.000004935 -0.000011476 -0.000003252 11 6 0.000038302 0.000034158 0.000162598 12 1 -0.000002682 0.000017973 -0.000089618 13 1 -0.000055119 0.000008751 0.000033836 14 1 0.000032377 -0.000006752 -0.000011689 15 1 0.000002150 0.000007754 0.000017844 16 1 -0.000005557 -0.000017047 0.000016982 17 8 0.000002336 0.000005008 0.000010847 18 6 -0.000001072 0.000001178 -0.000002289 19 1 0.000000891 -0.000000947 0.000002151 20 1 -0.000001200 0.000000782 0.000001697 21 1 -0.000000693 -0.000001247 0.000000013 22 1 0.000001647 -0.000000334 0.000002592 23 1 -0.000000127 -0.000003257 0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162598 RMS 0.000036019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093540 RMS 0.000026004 Search for a local minimum. Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -3.63D-06 DEPred=-7.44D-07 R= 4.88D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 8.8987D-01 1.4176D-01 Trust test= 4.88D+00 RLast= 4.73D-02 DXMaxT set to 5.29D-01 ITU= 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00194 0.00545 0.00577 0.01105 0.01161 Eigenvalues --- 0.01414 0.01857 0.02087 0.02170 0.02566 Eigenvalues --- 0.02703 0.05352 0.05662 0.05704 0.05801 Eigenvalues --- 0.07306 0.07344 0.07449 0.07550 0.07817 Eigenvalues --- 0.11278 0.13630 0.15893 0.15949 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16013 Eigenvalues --- 0.16019 0.16069 0.16354 0.21925 0.21994 Eigenvalues --- 0.22599 0.23691 0.24335 0.25000 0.25035 Eigenvalues --- 0.25237 0.30683 0.30921 0.31347 0.33838 Eigenvalues --- 0.33966 0.34335 0.34393 0.34511 0.34779 Eigenvalues --- 0.34861 0.34909 0.35359 0.35997 0.36845 Eigenvalues --- 0.37817 0.38096 0.39514 0.40973 0.52165 Eigenvalues --- 0.53639 0.55185 0.96504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.52094307D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23790 0.02725 -0.15531 -0.28095 0.11859 RFO-DIIS coefs: -0.00170 0.05422 0.00059 -0.00059 Iteration 1 RMS(Cart)= 0.00890267 RMS(Int)= 0.00009824 Iteration 2 RMS(Cart)= 0.00009334 RMS(Int)= 0.00004332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72315 -0.00001 -0.00000 -0.00006 -0.00006 2.72309 R2 2.86142 -0.00000 0.00001 -0.00002 -0.00000 2.86141 R3 2.06326 0.00000 -0.00009 0.00008 -0.00001 2.06325 R4 2.06333 0.00000 0.00009 -0.00007 0.00002 2.06335 R5 2.57522 -0.00003 0.00007 -0.00003 0.00004 2.57526 R6 2.75121 -0.00006 -0.00008 -0.00021 -0.00029 2.75092 R7 2.29905 -0.00000 0.00008 -0.00001 0.00006 2.29912 R8 2.56009 0.00000 0.00002 0.00011 0.00013 2.56022 R9 2.04104 -0.00002 0.00005 -0.00011 -0.00006 2.04098 R10 2.55916 0.00006 -0.00050 0.00029 -0.00021 2.55896 R11 2.05035 -0.00001 0.00003 -0.00004 -0.00000 2.05034 R12 2.74634 -0.00003 -0.00009 -0.00022 -0.00030 2.74604 R13 2.74170 0.00005 -0.00008 0.00005 -0.00004 2.74166 R14 2.05807 0.00002 -0.00010 0.00009 -0.00000 2.05807 R15 2.06440 -0.00001 0.00009 0.00003 0.00012 2.06452 R16 2.07378 -0.00000 -0.00015 0.00005 -0.00010 2.07368 R17 2.06238 -0.00006 -0.00093 0.00030 -0.00063 2.06176 R18 2.07420 -0.00005 -0.00097 0.00062 -0.00035 2.07385 R19 2.05923 -0.00003 -0.00030 0.00042 0.00012 2.05935 R20 2.06470 0.00000 0.00000 0.00000 0.00001 2.06471 R21 2.06310 -0.00000 0.00011 -0.00009 0.00002 2.06312 R22 2.06309 -0.00000 -0.00010 0.00008 -0.00002 2.06307 A1 1.87951 -0.00000 -0.00001 -0.00001 -0.00002 1.87949 A2 1.90090 -0.00000 0.00002 -0.00001 0.00001 1.90090 A3 1.90085 0.00000 -0.00000 0.00006 0.00005 1.90091 A4 1.95275 -0.00000 0.00006 -0.00008 -0.00002 1.95273 A5 1.95247 0.00000 -0.00008 0.00006 -0.00002 1.95245 A6 1.87646 -0.00000 0.00001 -0.00002 -0.00001 1.87645 A7 2.02296 -0.00003 0.00004 -0.00017 -0.00013 2.02283 A8 1.93703 -0.00003 -0.00000 -0.00011 -0.00011 1.93691 A9 2.13526 0.00002 -0.00018 0.00016 -0.00002 2.13524 A10 2.21089 0.00001 0.00018 -0.00005 0.00013 2.21103 A11 2.07451 -0.00002 -0.00025 -0.00008 -0.00034 2.07417 A12 2.05548 0.00000 -0.00025 0.00004 -0.00021 2.05526 A13 2.15318 0.00002 0.00050 0.00005 0.00055 2.15373 A14 2.22859 0.00009 0.00087 0.00062 0.00149 2.23008 A15 2.04753 -0.00004 -0.00068 -0.00017 -0.00085 2.04668 A16 2.00687 -0.00005 -0.00017 -0.00046 -0.00063 2.00624 A17 2.09540 -0.00007 0.00094 -0.00038 0.00077 2.09616 A18 2.09712 0.00007 0.00217 0.00028 0.00264 2.09976 A19 2.04453 0.00001 -0.00062 0.00001 -0.00036 2.04417 A20 1.91206 0.00001 0.00028 0.00001 0.00029 1.91235 A21 1.92285 -0.00001 0.00037 -0.00014 0.00023 1.92308 A22 1.95356 -0.00001 -0.00053 0.00002 -0.00052 1.95304 A23 1.89257 -0.00000 -0.00021 0.00025 0.00004 1.89262 A24 1.89079 -0.00000 0.00032 -0.00017 0.00015 1.89094 A25 1.89071 0.00000 -0.00023 0.00005 -0.00018 1.89052 A26 1.92107 0.00007 0.00018 0.00041 0.00059 1.92166 A27 1.95533 -0.00004 -0.00038 -0.00018 -0.00055 1.95478 A28 1.90711 0.00003 0.00024 0.00013 0.00037 1.90748 A29 1.89152 -0.00002 0.00028 -0.00018 0.00010 1.89162 A30 1.89138 -0.00001 -0.00057 0.00042 -0.00015 1.89123 A31 1.89619 -0.00002 0.00023 -0.00060 -0.00036 1.89583 A32 1.91598 0.00000 0.00003 -0.00001 0.00001 1.91599 A33 1.93784 -0.00000 -0.00010 0.00007 -0.00003 1.93780 A34 1.93779 -0.00000 0.00008 -0.00006 0.00002 1.93780 A35 1.88990 0.00000 -0.00007 0.00006 -0.00001 1.88990 A36 1.88992 -0.00000 0.00007 -0.00006 0.00001 1.88993 A37 1.89106 0.00000 -0.00000 0.00000 -0.00000 1.89106 D1 -3.13770 0.00000 -0.00028 0.00004 -0.00024 -3.13794 D2 -1.01674 -0.00000 -0.00020 -0.00007 -0.00027 -1.01701 D3 1.02489 -0.00000 -0.00018 -0.00006 -0.00024 1.02465 D4 -3.14138 -0.00000 0.00017 -0.00013 0.00004 -3.14134 D5 -1.05227 -0.00000 0.00004 -0.00002 0.00002 -1.05225 D6 1.05270 -0.00000 0.00002 -0.00001 0.00000 1.05271 D7 1.05347 -0.00000 0.00011 -0.00006 0.00005 1.05352 D8 -3.14060 0.00000 -0.00002 0.00005 0.00003 -3.14057 D9 -1.03563 0.00000 -0.00004 0.00006 0.00001 -1.03562 D10 -1.05327 0.00000 0.00011 -0.00003 0.00008 -1.05318 D11 1.03584 0.00000 -0.00002 0.00008 0.00006 1.03591 D12 3.14082 0.00000 -0.00004 0.00009 0.00005 3.14086 D13 -3.13730 -0.00001 0.00020 -0.00031 -0.00011 -3.13741 D14 0.00022 0.00000 0.00055 -0.00036 0.00018 0.00041 D15 3.13086 0.00000 0.00019 -0.00013 0.00006 3.13092 D16 -0.00476 -0.00000 0.00032 -0.00008 0.00024 -0.00452 D17 -0.00644 -0.00001 -0.00018 -0.00007 -0.00025 -0.00669 D18 3.14112 -0.00001 -0.00005 -0.00002 -0.00007 3.14105 D19 3.09206 -0.00000 0.00136 -0.00046 0.00090 3.09296 D20 -0.02739 0.00002 0.00045 -0.00001 0.00045 -0.02694 D21 -0.05586 0.00000 0.00122 -0.00052 0.00071 -0.05515 D22 3.10788 0.00002 0.00031 -0.00006 0.00025 3.10813 D23 2.88568 0.00003 0.00729 -0.00014 0.00706 2.89274 D24 0.07483 0.00000 -0.00393 0.00017 -0.00367 0.07116 D25 -0.27762 0.00001 0.00818 -0.00059 0.00751 -0.27011 D26 -3.08847 -0.00001 -0.00304 -0.00027 -0.00323 -3.09170 D27 0.40615 -0.00001 -0.01041 0.00023 -0.01022 0.39593 D28 2.48675 -0.00000 -0.01026 0.00045 -0.00985 2.47690 D29 -1.69153 -0.00001 -0.01065 0.00042 -0.01027 -1.70180 D30 -3.05648 0.00003 0.00071 -0.00002 0.00073 -3.05575 D31 -0.97587 0.00003 0.00086 0.00020 0.00110 -0.97478 D32 1.12903 0.00003 0.00047 0.00017 0.00068 1.12971 D33 -0.87491 0.00005 0.02586 0.00034 0.02620 -0.84871 D34 1.23098 0.00004 0.02608 0.00029 0.02637 1.25735 D35 -2.94993 0.00001 0.02629 -0.00049 0.02580 -2.92412 D36 2.58804 0.00004 0.01486 0.00072 0.01559 2.60364 D37 -1.58925 0.00003 0.01509 0.00067 0.01576 -1.57349 D38 0.51303 -0.00000 0.01530 -0.00011 0.01519 0.52822 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.040347 0.001800 NO RMS Displacement 0.008903 0.001200 NO Predicted change in Energy=-1.803186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000850 0.025308 -0.022783 2 8 0 -0.471518 1.387249 -0.014787 3 6 0 -1.822558 1.549717 0.058956 4 6 0 -2.178751 2.961184 0.054151 5 6 0 -3.488035 3.304996 0.109625 6 7 0 -4.016913 4.550245 0.167422 7 6 0 -5.432969 4.753201 -0.087949 8 1 0 -5.972530 3.824011 0.089755 9 1 0 -5.831230 5.517810 0.583103 10 1 0 -5.621235 5.069582 -1.121690 11 6 0 -3.156522 5.715596 0.086317 12 1 0 -2.316725 5.610342 0.774808 13 1 0 -2.758095 5.862839 -0.925581 14 1 0 -3.723506 6.602120 0.369490 15 1 0 -4.213372 2.498330 0.129401 16 1 0 -1.376475 3.682249 0.000205 17 8 0 -2.589357 0.606816 0.115258 18 6 0 1.510789 0.061440 -0.102968 19 1 0 1.905035 -0.957513 -0.111432 20 1 0 1.842888 0.564743 -1.013092 21 1 0 1.936142 0.586172 0.754702 22 1 0 -0.348457 -0.474595 0.883499 23 1 0 -0.440963 -0.496260 -0.875115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440999 0.000000 3 C 2.376788 1.362770 0.000000 4 C 3.656301 2.323073 1.455725 0.000000 5 C 4.788982 3.576676 2.420204 1.354810 0.000000 6 N 6.053098 4.754742 3.718889 2.432445 1.354141 7 C 7.201745 5.995913 4.828971 3.717721 2.432920 8 H 7.078401 6.017463 4.732402 3.890822 2.538205 9 H 8.032932 6.793049 5.664799 4.489625 3.257497 10 H 7.631581 6.426850 5.311622 4.204598 3.029924 11 C 6.507653 5.094512 4.374330 2.922988 2.433400 12 H 6.098528 4.675764 4.152749 2.748895 2.670029 13 H 6.518759 5.107728 4.521898 3.116908 2.854299 14 H 7.567463 6.157757 5.407108 3.967634 3.315720 15 H 4.887161 3.905991 2.573096 2.087961 1.084995 16 H 3.907185 2.467022 2.179480 1.080042 2.147784 17 O 2.656610 2.260804 1.216641 2.390687 2.843911 18 C 1.514195 2.386438 3.654092 4.695307 5.962725 19 H 2.146204 3.339948 4.495573 5.662235 6.877722 20 H 2.161266 2.651339 3.943976 4.801615 6.098214 21 H 2.161247 2.651540 3.942119 4.802478 6.101625 22 H 1.091825 2.070876 2.636414 3.980247 4.974047 23 H 1.091880 2.070919 2.639567 3.979618 4.970303 6 7 8 9 10 6 N 0.000000 7 C 1.453141 0.000000 8 H 2.087554 1.089082 0.000000 9 H 2.097789 1.092497 1.769834 0.000000 10 H 2.122585 1.097343 1.772697 1.775198 0.000000 11 C 1.450826 2.477657 3.392345 2.727633 2.819827 12 H 2.093648 3.345148 4.126159 3.520945 3.848235 13 H 2.121834 3.014609 3.939583 3.440832 2.977462 14 H 2.082573 2.559300 3.585282 2.379886 2.858962 15 H 2.061649 2.572761 2.203097 3.455512 3.187263 16 H 2.784473 4.196409 4.599112 4.853235 4.604490 17 O 4.194195 5.031891 4.668710 5.903091 5.535215 18 C 7.125866 8.380251 8.378194 9.173217 8.774112 19 H 8.092134 9.298338 9.217346 10.112466 9.694908 20 H 7.184365 8.446132 8.539312 9.272151 8.718859 21 H 7.176186 8.507525 8.571630 9.202313 8.985308 22 H 6.262536 7.357025 7.123077 8.127727 7.909543 23 H 6.272281 7.286740 7.084768 8.206729 7.607536 11 12 13 14 15 11 C 0.000000 12 H 1.091034 0.000000 13 H 1.097434 1.774791 0.000000 14 H 1.089762 1.768315 1.776447 0.000000 15 H 3.386678 3.701140 3.814542 4.139891 0.000000 16 H 2.703790 2.280707 2.742430 3.764382 3.076741 17 O 5.140248 5.054168 5.360746 6.106930 2.493081 18 C 7.334105 6.797844 7.249572 8.390563 6.225628 19 H 8.377878 7.857825 8.302097 9.437150 7.031057 20 H 7.261823 6.779162 7.017586 8.327436 6.459283 21 H 7.258991 6.582520 7.259643 8.268714 6.470230 22 H 6.843916 6.396277 7.017278 7.857166 4.934016 23 H 6.847318 6.597827 6.768292 7.919035 4.920131 16 17 18 19 20 16 H 0.000000 17 O 3.307962 0.000000 18 C 4.632191 4.142011 0.000000 19 H 5.684027 4.764250 1.092596 0.000000 20 H 4.594552 4.573810 1.091755 1.770343 0.000000 21 H 4.596563 4.570499 1.091727 1.770344 1.770381 22 H 4.372228 2.604088 2.171922 2.510244 3.078843 23 H 4.370504 2.610213 2.171768 2.509915 2.522051 21 22 23 21 H 0.000000 22 H 2.522144 0.000000 23 H 3.078732 1.761179 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270262 -0.259376 0.016223 2 8 0 -1.977127 0.376451 0.015279 3 6 0 -0.902557 -0.460038 -0.036955 4 6 0 0.344015 0.291689 -0.026942 5 6 0 1.516401 -0.386409 -0.061636 6 7 0 2.769271 0.124997 -0.111407 7 6 0 3.914862 -0.724728 0.166455 8 1 0 3.645812 -1.766472 -0.002306 9 1 0 4.743407 -0.469756 -0.498415 10 1 0 4.259819 -0.620705 1.202962 11 6 0 2.977832 1.559191 -0.044431 12 1 0 2.315031 2.067694 -0.746197 13 1 0 2.787345 1.955828 0.960932 14 1 0 4.007714 1.786427 -0.318820 15 1 0 1.463778 -1.470098 -0.069567 16 1 0 0.281362 1.369136 0.013955 17 8 0 -1.021244 -1.670085 -0.080699 18 6 0 -4.319128 0.831278 0.072270 19 1 0 -5.316533 0.385248 0.074785 20 1 0 -4.210715 1.432929 0.976810 21 1 0 -4.242237 1.493513 -0.792254 22 1 0 -3.365311 -0.869483 -0.884230 23 1 0 -3.334385 -0.929814 0.875644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9049851 0.4821296 0.4344844 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9330571244 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000071 0.000119 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925244173 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001167 0.000005968 -0.000012338 2 8 0.000001679 -0.000010199 -0.000010816 3 6 -0.000017580 0.000019780 0.000042048 4 6 0.000004339 0.000002233 -0.000002266 5 6 0.000020422 0.000026080 -0.000070246 6 7 -0.000035200 0.000035328 0.000197440 7 6 0.000054754 -0.000003889 -0.000017113 8 1 -0.000001017 0.000001033 -0.000005766 9 1 0.000009712 0.000012880 -0.000010311 10 1 -0.000024104 -0.000007389 -0.000017346 11 6 -0.000037738 -0.000105509 -0.000022305 12 1 0.000004072 -0.000035247 0.000036901 13 1 0.000055157 0.000050852 -0.000060596 14 1 -0.000034698 -0.000001550 -0.000018108 15 1 -0.000004250 0.000004149 0.000000920 16 1 -0.000006297 0.000017383 -0.000030391 17 8 0.000004170 -0.000006119 -0.000011504 18 6 0.000000775 -0.000003534 -0.000017073 19 1 0.000001392 0.000000423 0.000003090 20 1 -0.000000836 -0.000001787 0.000006893 21 1 0.000002059 0.000002219 0.000006328 22 1 -0.000000143 -0.000004732 0.000005966 23 1 0.000002165 0.000001628 0.000006593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197440 RMS 0.000034804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092535 RMS 0.000023609 Search for a local minimum. Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -7.32D-07 DEPred=-1.80D-08 R= 4.06D+01 Trust test= 4.06D+01 RLast= 5.68D-02 DXMaxT set to 5.29D-01 ITU= 0 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00370 0.00576 0.01091 0.01160 Eigenvalues --- 0.01457 0.01855 0.02088 0.02171 0.02575 Eigenvalues --- 0.02705 0.05353 0.05662 0.05705 0.05804 Eigenvalues --- 0.07310 0.07348 0.07457 0.07556 0.07836 Eigenvalues --- 0.11278 0.13631 0.15903 0.15948 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.16015 Eigenvalues --- 0.16048 0.16129 0.16416 0.21925 0.21997 Eigenvalues --- 0.22654 0.23727 0.24462 0.25000 0.25058 Eigenvalues --- 0.25387 0.30723 0.30921 0.31375 0.33839 Eigenvalues --- 0.33972 0.34336 0.34393 0.34511 0.34779 Eigenvalues --- 0.34861 0.34918 0.35362 0.36002 0.37407 Eigenvalues --- 0.37848 0.38179 0.39518 0.41299 0.52174 Eigenvalues --- 0.53701 0.55386 0.96503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.66124154D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.30339 -0.24090 -0.14228 0.15091 -0.07112 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00371742 RMS(Int)= 0.00001278 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72309 0.00000 0.00001 0.00002 0.00003 2.72312 R2 2.86141 0.00000 -0.00001 0.00001 0.00001 2.86142 R3 2.06325 0.00001 -0.00002 0.00003 0.00001 2.06326 R4 2.06335 -0.00001 0.00001 -0.00003 -0.00001 2.06334 R5 2.57526 0.00001 -0.00005 0.00004 -0.00001 2.57525 R6 2.75092 -0.00000 -0.00001 0.00006 0.00006 2.75098 R7 2.29912 0.00000 -0.00002 -0.00000 -0.00002 2.29910 R8 2.56022 -0.00001 -0.00001 -0.00004 -0.00004 2.56018 R9 2.04098 0.00001 -0.00001 0.00003 0.00002 2.04100 R10 2.55896 -0.00004 0.00000 0.00006 0.00006 2.55901 R11 2.05034 -0.00000 -0.00002 0.00002 0.00000 2.05035 R12 2.74604 -0.00003 0.00000 0.00001 0.00002 2.74605 R13 2.74166 -0.00008 0.00004 -0.00008 -0.00005 2.74162 R14 2.05807 -0.00000 0.00003 -0.00000 0.00003 2.05809 R15 2.06452 -0.00000 -0.00013 0.00003 -0.00009 2.06443 R16 2.07368 0.00002 0.00003 0.00004 0.00008 2.07376 R17 2.06176 0.00003 -0.00006 0.00022 0.00015 2.06191 R18 2.07385 0.00008 -0.00014 0.00028 0.00014 2.07399 R19 2.05935 0.00001 -0.00036 0.00027 -0.00010 2.05926 R20 2.06471 0.00000 0.00000 -0.00000 -0.00000 2.06471 R21 2.06312 -0.00001 0.00002 -0.00003 -0.00001 2.06311 R22 2.06307 0.00001 -0.00002 0.00003 0.00001 2.06308 A1 1.87949 0.00000 -0.00000 0.00003 0.00003 1.87952 A2 1.90090 -0.00000 -0.00001 0.00001 -0.00000 1.90090 A3 1.90091 -0.00000 0.00000 -0.00000 -0.00000 1.90090 A4 1.95273 -0.00000 0.00001 -0.00003 -0.00002 1.95271 A5 1.95245 0.00000 -0.00000 0.00001 0.00001 1.95246 A6 1.87645 0.00000 0.00001 -0.00002 -0.00001 1.87644 A7 2.02283 0.00001 -0.00004 0.00010 0.00006 2.02288 A8 1.93691 0.00001 -0.00003 0.00007 0.00004 1.93695 A9 2.13524 -0.00001 0.00005 -0.00008 -0.00002 2.13521 A10 2.21103 0.00001 -0.00003 0.00001 -0.00001 2.21101 A11 2.07417 -0.00000 0.00005 0.00005 0.00010 2.07427 A12 2.05526 0.00002 0.00007 0.00006 0.00013 2.05539 A13 2.15373 -0.00002 -0.00012 -0.00010 -0.00023 2.15351 A14 2.23008 -0.00004 -0.00033 -0.00014 -0.00047 2.22962 A15 2.04668 0.00003 0.00020 0.00008 0.00028 2.04696 A16 2.00624 0.00001 0.00013 0.00005 0.00018 2.00642 A17 2.09616 0.00003 -0.00042 0.00000 -0.00039 2.09577 A18 2.09976 -0.00007 -0.00092 -0.00016 -0.00106 2.09870 A19 2.04417 0.00003 0.00033 -0.00008 0.00028 2.04445 A20 1.91235 0.00000 -0.00009 -0.00001 -0.00010 1.91224 A21 1.92308 -0.00001 -0.00022 0.00002 -0.00021 1.92287 A22 1.95304 0.00003 0.00030 0.00009 0.00039 1.95344 A23 1.89262 0.00001 -0.00009 0.00007 -0.00002 1.89260 A24 1.89094 -0.00002 0.00002 -0.00012 -0.00010 1.89084 A25 1.89052 -0.00001 0.00008 -0.00005 0.00003 1.89056 A26 1.92166 -0.00007 -0.00020 -0.00017 -0.00037 1.92129 A27 1.95478 0.00009 0.00041 0.00005 0.00046 1.95524 A28 1.90748 -0.00005 -0.00035 0.00015 -0.00021 1.90727 A29 1.89162 -0.00000 -0.00007 -0.00000 -0.00007 1.89155 A30 1.89123 0.00004 -0.00001 0.00021 0.00020 1.89143 A31 1.89583 -0.00002 0.00021 -0.00022 -0.00001 1.89582 A32 1.91599 0.00000 -0.00000 0.00001 0.00001 1.91600 A33 1.93780 0.00000 -0.00002 0.00003 0.00002 1.93782 A34 1.93780 -0.00000 0.00001 -0.00003 -0.00002 1.93779 A35 1.88990 0.00000 -0.00001 0.00002 0.00001 1.88991 A36 1.88993 -0.00000 0.00001 -0.00003 -0.00002 1.88991 A37 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 D1 -3.13794 0.00000 -0.00006 0.00000 -0.00005 -3.13799 D2 -1.01701 -0.00000 -0.00005 -0.00001 -0.00006 -1.01707 D3 1.02465 -0.00000 -0.00005 -0.00003 -0.00008 1.02457 D4 -3.14134 -0.00000 -0.00000 -0.00004 -0.00004 -3.14138 D5 -1.05225 0.00000 -0.00003 0.00001 -0.00001 -1.05226 D6 1.05271 0.00000 -0.00003 0.00001 -0.00001 1.05269 D7 1.05352 -0.00000 0.00001 -0.00005 -0.00004 1.05348 D8 -3.14057 0.00000 -0.00002 0.00000 -0.00001 -3.14059 D9 -1.03562 -0.00000 -0.00001 -0.00000 -0.00002 -1.03563 D10 -1.05318 -0.00000 -0.00001 -0.00002 -0.00002 -1.05320 D11 1.03591 0.00000 -0.00003 0.00004 0.00001 1.03592 D12 3.14086 0.00000 -0.00003 0.00004 0.00001 3.14087 D13 -3.13741 0.00001 0.00005 -0.00006 -0.00002 -3.13743 D14 0.00041 -0.00001 0.00002 -0.00017 -0.00015 0.00026 D15 3.13092 -0.00001 -0.00047 -0.00006 -0.00053 3.13039 D16 -0.00452 -0.00001 -0.00033 -0.00000 -0.00033 -0.00485 D17 -0.00669 0.00000 -0.00045 0.00005 -0.00040 -0.00709 D18 3.14105 0.00001 -0.00030 0.00011 -0.00019 3.14086 D19 3.09296 -0.00002 -0.00047 -0.00017 -0.00064 3.09232 D20 -0.02694 -0.00002 -0.00038 0.00003 -0.00036 -0.02730 D21 -0.05515 -0.00002 -0.00063 -0.00023 -0.00086 -0.05601 D22 3.10813 -0.00003 -0.00054 -0.00004 -0.00057 3.10756 D23 2.89274 -0.00004 -0.00290 -0.00050 -0.00341 2.88933 D24 0.07116 -0.00002 0.00034 0.00039 0.00074 0.07190 D25 -0.27011 -0.00003 -0.00299 -0.00070 -0.00370 -0.27381 D26 -3.09170 -0.00001 0.00026 0.00020 0.00046 -3.09123 D27 0.39593 0.00002 0.00629 0.00058 0.00687 0.40280 D28 2.47690 0.00003 0.00599 0.00067 0.00665 2.48355 D29 -1.70180 0.00003 0.00614 0.00068 0.00681 -1.69499 D30 -3.05575 -0.00001 0.00290 -0.00030 0.00260 -3.05315 D31 -0.97478 -0.00001 0.00260 -0.00021 0.00239 -0.97239 D32 1.12971 -0.00001 0.00274 -0.00020 0.00255 1.13225 D33 -0.84871 -0.00003 -0.00903 0.00005 -0.00898 -0.85770 D34 1.25735 -0.00002 -0.00898 -0.00004 -0.00902 1.24833 D35 -2.92412 -0.00001 -0.00869 -0.00019 -0.00888 -2.93300 D36 2.60364 -0.00001 -0.00575 0.00091 -0.00484 2.59880 D37 -1.57349 0.00000 -0.00569 0.00082 -0.00487 -1.57836 D38 0.52822 0.00001 -0.00540 0.00067 -0.00473 0.52349 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.014714 0.001800 NO RMS Displacement 0.003718 0.001200 NO Predicted change in Energy=-8.148664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000880 0.025792 -0.023153 2 8 0 -0.471987 1.387595 -0.014980 3 6 0 -1.822998 1.549712 0.059955 4 6 0 -2.179636 2.961099 0.055238 5 6 0 -3.488948 3.304633 0.111199 6 7 0 -4.017473 4.550026 0.169827 7 6 0 -5.432765 4.753523 -0.089359 8 1 0 -5.973771 3.825828 0.091816 9 1 0 -5.831218 5.521729 0.577380 10 1 0 -5.618994 5.065186 -1.124945 11 6 0 -3.155649 5.714247 0.088129 12 1 0 -2.320364 5.611526 0.782594 13 1 0 -2.750440 5.856349 -0.921889 14 1 0 -3.723805 6.602483 0.363275 15 1 0 -4.214350 2.498023 0.130954 16 1 0 -1.377698 3.682513 0.000765 17 8 0 -2.589472 0.606602 0.116973 18 6 0 1.510675 0.062357 -0.104787 19 1 0 1.905226 -0.956476 -0.113379 20 1 0 1.841772 0.565559 -1.015325 21 1 0 1.936676 0.587406 0.752374 22 1 0 -0.347456 -0.474040 0.883572 23 1 0 -0.441655 -0.496091 -0.874940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441013 0.000000 3 C 2.376837 1.362765 0.000000 4 C 3.656385 2.323125 1.455756 0.000000 5 C 4.789099 3.576732 2.420282 1.354786 0.000000 6 N 6.053012 4.754534 3.718827 2.432173 1.354171 7 C 7.201472 5.995358 4.828780 3.717061 2.432680 8 H 7.080178 6.018805 4.733987 3.891601 2.538969 9 H 8.034849 6.794358 5.666610 4.490379 3.258691 10 H 7.627100 6.422490 5.307742 4.201095 3.027324 11 C 6.505649 5.092405 4.372654 2.921217 2.432665 12 H 6.101612 4.679125 4.155468 2.752020 2.671725 13 H 6.508702 5.097410 4.513456 3.108547 2.850249 14 H 7.567190 6.157309 5.406992 3.967244 3.315798 15 H 4.887638 3.906357 2.573499 2.088117 1.084996 16 H 3.907405 2.467227 2.179595 1.080051 2.147642 17 O 2.656649 2.260775 1.216631 2.390698 2.844023 18 C 1.514199 2.386477 3.654140 4.695392 5.962821 19 H 2.146214 3.339985 4.495630 5.662325 6.877835 20 H 2.161277 2.651398 3.944024 4.801712 6.098209 21 H 2.161244 2.651564 3.942160 4.802545 6.101789 22 H 1.091831 2.070891 2.636502 3.980352 4.974325 23 H 1.091873 2.070924 2.639593 3.979695 4.970309 6 7 8 9 10 6 N 0.000000 7 C 1.453149 0.000000 8 H 2.087500 1.089096 0.000000 9 H 2.097612 1.092449 1.769795 0.000000 10 H 2.122897 1.097384 1.772677 1.775212 0.000000 11 C 1.450801 2.477853 3.392338 2.726738 2.821506 12 H 2.093428 3.344176 4.124715 3.517992 3.849435 13 H 2.122191 3.017317 3.942142 3.442524 2.982578 14 H 2.082364 2.558140 3.584111 2.378037 2.858290 15 H 2.061792 2.573004 2.204577 3.457796 3.184436 16 H 2.783805 4.195087 4.599208 4.852735 4.600825 17 O 4.194351 5.032281 4.670924 5.905876 5.531667 18 C 7.125658 8.379656 8.379696 9.174611 8.769333 19 H 8.091980 9.297892 9.219064 10.114191 9.690076 20 H 7.184101 8.444841 8.540365 9.272276 8.713305 21 H 7.175905 8.507274 8.573149 9.204256 8.981258 22 H 6.262563 7.357607 7.125389 8.131091 7.906091 23 H 6.272265 7.286067 7.086460 8.207970 7.602312 11 12 13 14 15 11 C 0.000000 12 H 1.091116 0.000000 13 H 1.097508 1.774871 0.000000 14 H 1.089711 1.768466 1.776458 0.000000 15 H 3.386263 3.702123 3.811805 4.140193 0.000000 16 H 2.701237 2.284944 2.731533 3.763224 3.076777 17 O 5.139011 5.056159 5.353970 6.107207 2.493572 18 C 7.331825 6.801293 7.238446 8.390001 6.226070 19 H 8.375656 7.861109 8.291170 9.436687 7.031535 20 H 7.259532 6.783633 7.006397 8.325902 6.459488 21 H 7.256548 6.585217 7.248032 8.268833 6.470838 22 H 6.842044 6.398178 7.007699 7.857965 4.934822 23 H 6.845551 6.601512 6.759155 7.918045 4.920343 16 17 18 19 20 16 H 0.000000 17 O 3.308040 0.000000 18 C 4.632426 4.142050 0.000000 19 H 5.684263 4.764303 1.092596 0.000000 20 H 4.594870 4.573806 1.091749 1.770345 0.000000 21 H 4.596703 4.570571 1.091732 1.770336 1.770380 22 H 4.372377 2.604246 2.171917 2.510226 3.078845 23 H 4.370786 2.610161 2.171771 2.509936 2.522071 21 22 23 21 H 0.000000 22 H 2.522129 0.000000 23 H 3.078729 1.761171 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.270003 -0.259290 0.016402 2 8 0 -1.976724 0.376278 0.015495 3 6 0 -0.902300 -0.460333 -0.037651 4 6 0 0.344443 0.291170 -0.027530 5 6 0 1.516744 -0.387018 -0.062424 6 7 0 2.769424 0.124873 -0.112823 7 6 0 3.914854 -0.723733 0.169137 8 1 0 3.648077 -1.765517 -0.003042 9 1 0 4.746121 -0.466246 -0.491273 10 1 0 4.254804 -0.621482 1.207516 11 6 0 2.975985 1.559308 -0.045349 12 1 0 2.318319 2.066232 -0.753189 13 1 0 2.776837 1.957104 0.957957 14 1 0 4.007842 1.787126 -0.311508 15 1 0 1.464333 -1.470719 -0.070256 16 1 0 0.282135 1.368629 0.013801 17 8 0 -1.021209 -1.670324 -0.082043 18 6 0 -4.318658 0.831511 0.073603 19 1 0 -5.316146 0.385667 0.076079 20 1 0 -4.209860 1.432474 0.978547 21 1 0 -4.241915 1.494373 -0.790460 22 1 0 -3.365479 -0.868709 -0.884480 23 1 0 -3.333964 -0.930363 0.875329 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9039888 0.4822370 0.4345810 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9539766974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000014 0.000030 -0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925245100 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003978 0.000003773 -0.000006975 2 8 0.000003993 0.000003765 -0.000002652 3 6 -0.000002709 -0.000013619 0.000012038 4 6 -0.000003259 0.000000725 -0.000000408 5 6 0.000018864 -0.000024332 -0.000033979 6 7 -0.000011724 0.000042447 0.000068514 7 6 0.000012564 -0.000010557 -0.000016348 8 1 -0.000005949 -0.000003432 -0.000001346 9 1 0.000005764 0.000005106 -0.000003919 10 1 -0.000004023 -0.000004239 -0.000007009 11 6 -0.000019366 -0.000041837 0.000017180 12 1 0.000017878 -0.000006525 0.000007794 13 1 0.000010845 0.000016862 -0.000032721 14 1 -0.000012128 0.000016145 -0.000001543 15 1 -0.000004417 0.000002284 0.000005689 16 1 -0.000001763 0.000002960 -0.000006187 17 8 0.000000813 0.000007513 -0.000004208 18 6 -0.000001227 0.000002129 -0.000008708 19 1 -0.000000842 0.000000206 0.000001658 20 1 -0.000000452 -0.000000892 0.000003746 21 1 0.000001368 0.000001344 0.000003424 22 1 -0.000000548 -0.000001116 0.000003425 23 1 0.000000297 0.000001290 0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068514 RMS 0.000014739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036558 RMS 0.000007159 Search for a local minimum. Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -9.27D-07 DEPred=-8.15D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.23D-02 DXMaxT set to 5.29D-01 ITU= 0 0 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00312 0.00576 0.01044 0.01158 Eigenvalues --- 0.01333 0.01795 0.02083 0.02170 0.02579 Eigenvalues --- 0.02695 0.05353 0.05662 0.05704 0.05801 Eigenvalues --- 0.07305 0.07348 0.07442 0.07548 0.07869 Eigenvalues --- 0.11278 0.13630 0.15809 0.15907 0.15962 Eigenvalues --- 0.15997 0.16000 0.16000 0.16002 0.16015 Eigenvalues --- 0.16042 0.16087 0.16408 0.21925 0.21999 Eigenvalues --- 0.22684 0.23690 0.24514 0.24998 0.25088 Eigenvalues --- 0.25558 0.30633 0.30922 0.31336 0.33833 Eigenvalues --- 0.33948 0.34335 0.34392 0.34511 0.34779 Eigenvalues --- 0.34861 0.34913 0.35360 0.36006 0.36936 Eigenvalues --- 0.37840 0.38032 0.39518 0.40912 0.52187 Eigenvalues --- 0.53814 0.55672 0.96513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.48330000D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.16202 -0.64530 -0.66026 0.07259 0.07096 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00126171 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72312 -0.00001 -0.00000 -0.00002 -0.00002 2.72310 R2 2.86142 -0.00000 0.00001 -0.00001 -0.00000 2.86142 R3 2.06326 0.00000 0.00003 -0.00001 0.00002 2.06328 R4 2.06334 -0.00000 -0.00002 0.00001 -0.00001 2.06333 R5 2.57525 -0.00000 -0.00001 0.00001 0.00000 2.57525 R6 2.75098 -0.00000 -0.00008 0.00009 0.00000 2.75098 R7 2.29910 -0.00001 -0.00000 -0.00001 -0.00001 2.29909 R8 2.56018 -0.00001 -0.00003 -0.00001 -0.00004 2.56014 R9 2.04100 0.00000 -0.00001 0.00001 0.00000 2.04100 R10 2.55901 0.00002 0.00005 0.00006 0.00010 2.55912 R11 2.05035 0.00000 -0.00001 0.00002 0.00001 2.05036 R12 2.74605 -0.00001 -0.00012 0.00008 -0.00003 2.74602 R13 2.74162 -0.00001 -0.00011 0.00004 -0.00007 2.74155 R14 2.05809 0.00001 0.00004 -0.00000 0.00004 2.05813 R15 2.06443 -0.00000 -0.00004 0.00000 -0.00004 2.06439 R16 2.07376 0.00001 0.00007 -0.00001 0.00006 2.07381 R17 2.06191 0.00002 0.00001 0.00003 0.00004 2.06195 R18 2.07399 0.00004 0.00020 -0.00005 0.00015 2.07414 R19 2.05926 0.00002 0.00004 0.00003 0.00007 2.05932 R20 2.06471 -0.00000 0.00000 -0.00001 -0.00000 2.06470 R21 2.06311 -0.00000 -0.00003 0.00001 -0.00001 2.06309 R22 2.06308 0.00000 0.00002 -0.00001 0.00002 2.06309 A1 1.87952 -0.00000 0.00003 -0.00004 -0.00001 1.87951 A2 1.90090 0.00000 -0.00001 -0.00000 -0.00001 1.90089 A3 1.90090 0.00000 0.00004 -0.00003 0.00001 1.90091 A4 1.95271 -0.00000 -0.00006 0.00004 -0.00002 1.95269 A5 1.95246 0.00000 0.00002 0.00001 0.00003 1.95249 A6 1.87644 -0.00000 -0.00002 0.00002 -0.00000 1.87644 A7 2.02288 -0.00001 -0.00002 0.00000 -0.00002 2.02286 A8 1.93695 -0.00001 -0.00003 0.00000 -0.00003 1.93692 A9 2.13521 0.00001 -0.00002 0.00005 0.00004 2.13525 A10 2.21101 -0.00000 0.00005 -0.00006 -0.00001 2.21100 A11 2.07427 -0.00000 -0.00005 0.00006 0.00001 2.07428 A12 2.05539 0.00000 0.00009 -0.00006 0.00003 2.05542 A13 2.15351 -0.00000 -0.00004 -0.00000 -0.00004 2.15346 A14 2.22962 -0.00000 0.00011 -0.00012 -0.00001 2.22961 A15 2.04696 0.00001 -0.00000 0.00006 0.00006 2.04702 A16 2.00642 -0.00000 -0.00011 0.00006 -0.00005 2.00637 A17 2.09577 -0.00001 -0.00022 -0.00013 -0.00034 2.09543 A18 2.09870 -0.00000 -0.00019 0.00001 -0.00017 2.09853 A19 2.04445 0.00001 0.00010 -0.00011 0.00000 2.04445 A20 1.91224 0.00001 0.00005 -0.00000 0.00005 1.91229 A21 1.92287 -0.00001 -0.00015 0.00001 -0.00014 1.92273 A22 1.95344 0.00000 0.00020 -0.00005 0.00015 1.95358 A23 1.89260 0.00000 0.00007 -0.00003 0.00004 1.89264 A24 1.89084 -0.00001 -0.00013 0.00006 -0.00007 1.89076 A25 1.89056 0.00000 -0.00005 0.00002 -0.00002 1.89053 A26 1.92129 -0.00000 -0.00006 0.00002 -0.00005 1.92125 A27 1.95524 0.00001 0.00032 -0.00017 0.00015 1.95539 A28 1.90727 -0.00000 -0.00008 0.00010 0.00002 1.90729 A29 1.89155 -0.00000 -0.00009 0.00005 -0.00005 1.89150 A30 1.89143 0.00001 0.00027 -0.00013 0.00014 1.89157 A31 1.89582 -0.00001 -0.00035 0.00014 -0.00021 1.89560 A32 1.91600 -0.00000 0.00001 -0.00003 -0.00002 1.91598 A33 1.93782 0.00000 0.00003 -0.00000 0.00003 1.93785 A34 1.93779 -0.00000 -0.00004 0.00002 -0.00001 1.93778 A35 1.88991 0.00000 0.00004 -0.00001 0.00002 1.88993 A36 1.88991 0.00000 -0.00004 0.00002 -0.00002 1.88989 A37 1.89106 -0.00000 -0.00000 0.00000 0.00000 1.89106 D1 -3.13799 0.00000 -0.00008 0.00000 -0.00008 -3.13807 D2 -1.01707 -0.00000 -0.00014 0.00002 -0.00012 -1.01719 D3 1.02457 -0.00000 -0.00015 0.00003 -0.00012 1.02445 D4 -3.14138 -0.00000 -0.00008 0.00002 -0.00006 -3.14144 D5 -1.05226 -0.00000 -0.00000 -0.00002 -0.00002 -1.05228 D6 1.05269 -0.00000 -0.00001 0.00000 -0.00001 1.05268 D7 1.05348 -0.00000 -0.00005 0.00003 -0.00003 1.05345 D8 -3.14059 0.00000 0.00002 -0.00001 0.00001 -3.14058 D9 -1.03563 0.00000 0.00001 0.00001 0.00002 -1.03561 D10 -1.05320 -0.00000 0.00000 -0.00004 -0.00004 -1.05324 D11 1.03592 0.00000 0.00007 -0.00007 0.00000 1.03592 D12 3.14087 0.00000 0.00007 -0.00005 0.00001 3.14088 D13 -3.13743 0.00000 -0.00009 0.00005 -0.00004 -3.13747 D14 0.00026 -0.00000 -0.00021 0.00009 -0.00012 0.00014 D15 3.13039 -0.00000 -0.00039 0.00012 -0.00027 3.13012 D16 -0.00485 -0.00000 -0.00018 0.00012 -0.00006 -0.00491 D17 -0.00709 0.00000 -0.00026 0.00008 -0.00019 -0.00728 D18 3.14086 0.00000 -0.00006 0.00008 0.00002 3.14088 D19 3.09232 -0.00001 -0.00057 0.00025 -0.00032 3.09201 D20 -0.02730 -0.00000 -0.00022 0.00007 -0.00015 -0.02744 D21 -0.05601 -0.00001 -0.00078 0.00025 -0.00053 -0.05654 D22 3.10756 -0.00000 -0.00043 0.00007 -0.00036 3.10719 D23 2.88933 -0.00001 -0.00107 -0.00060 -0.00167 2.88765 D24 0.07190 -0.00000 -0.00009 0.00023 0.00014 0.07204 D25 -0.27381 -0.00001 -0.00141 -0.00043 -0.00183 -0.27564 D26 -3.09123 -0.00000 -0.00043 0.00041 -0.00002 -3.09126 D27 0.40280 0.00001 0.00322 0.00045 0.00368 0.40647 D28 2.48355 0.00001 0.00325 0.00042 0.00367 2.48722 D29 -1.69499 0.00001 0.00322 0.00042 0.00364 -1.69135 D30 -3.05315 -0.00000 0.00222 -0.00033 0.00189 -3.05126 D31 -0.97239 0.00000 0.00224 -0.00037 0.00188 -0.97051 D32 1.13225 -0.00000 0.00222 -0.00037 0.00185 1.13411 D33 -0.85770 -0.00000 -0.00018 -0.00007 -0.00026 -0.85795 D34 1.24833 -0.00000 -0.00014 -0.00012 -0.00025 1.24807 D35 -2.93300 -0.00001 -0.00043 0.00002 -0.00041 -2.93341 D36 2.59880 0.00001 0.00082 0.00074 0.00157 2.60036 D37 -1.57836 0.00001 0.00087 0.00070 0.00157 -1.57679 D38 0.52349 0.00001 0.00058 0.00083 0.00141 0.52490 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006542 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-3.091725D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000936 0.025900 -0.023156 2 8 0 -0.472087 1.387676 -0.014995 3 6 0 -1.823079 1.549724 0.060445 4 6 0 -2.179759 2.961101 0.055718 5 6 0 -3.489053 3.304605 0.111829 6 7 0 -4.017599 4.550032 0.170813 7 6 0 -5.432528 4.753375 -0.090372 8 1 0 -5.974142 3.826400 0.092772 9 1 0 -5.831212 5.523551 0.573918 10 1 0 -5.617736 5.062336 -1.126981 11 6 0 -3.155623 5.714101 0.089191 12 1 0 -2.320375 5.611184 0.783707 13 1 0 -2.750259 5.856329 -0.920833 14 1 0 -3.723700 6.602471 0.364208 15 1 0 -4.214491 2.498018 0.131565 16 1 0 -1.377885 3.682562 0.000922 17 8 0 -2.589511 0.606608 0.117777 18 6 0 1.510576 0.062524 -0.105505 19 1 0 1.905156 -0.956297 -0.114048 20 1 0 1.841250 0.565559 -1.016280 21 1 0 1.936944 0.587755 0.751373 22 1 0 -0.347044 -0.473775 0.883844 23 1 0 -0.442114 -0.496158 -0.874618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441000 0.000000 3 C 2.376811 1.362765 0.000000 4 C 3.656350 2.323104 1.455757 0.000000 5 C 4.789059 3.576700 2.420272 1.354767 0.000000 6 N 6.053013 4.754542 3.718863 2.432201 1.354226 7 C 7.201092 5.994964 4.828483 3.716732 2.432471 8 H 7.080708 6.019269 4.734514 3.891974 2.539351 9 H 8.035719 6.795035 5.667458 4.490856 3.259288 10 H 7.624471 6.420074 5.305455 4.199244 3.025816 11 C 6.505406 5.092168 4.372475 2.921034 2.432562 12 H 6.101329 4.678901 4.155221 2.751850 2.671616 13 H 6.508340 5.097006 4.513249 3.108289 2.850175 14 H 7.567054 6.157180 5.406929 3.967177 3.315822 15 H 4.887673 3.906396 2.573552 2.088141 1.085004 16 H 3.907395 2.467230 2.179619 1.080051 2.147599 17 O 2.656652 2.260791 1.216623 2.390688 2.844011 18 C 1.514197 2.386456 3.654115 4.695351 5.962769 19 H 2.146197 3.339956 4.495590 5.662276 6.877776 20 H 2.161290 2.651410 3.944011 4.801699 6.098125 21 H 2.161239 2.651532 3.942149 4.802495 6.101781 22 H 1.091840 2.070880 2.636515 3.980328 4.974372 23 H 1.091866 2.070913 2.639515 3.979646 4.970183 6 7 8 9 10 6 N 0.000000 7 C 1.453132 0.000000 8 H 2.087534 1.089115 0.000000 9 H 2.097481 1.092428 1.769817 0.000000 10 H 2.123009 1.097414 1.772671 1.775203 0.000000 11 C 1.450766 2.477808 3.392267 2.725810 2.822388 12 H 2.093383 3.344450 4.124665 3.518191 3.850267 13 H 2.122322 3.016743 3.942262 3.440536 2.982507 14 H 2.082375 2.558494 3.583956 2.376900 2.860600 15 H 2.061812 2.572840 2.205102 3.458802 3.182572 16 H 2.783784 4.194653 4.599425 4.852802 4.599161 17 O 4.194382 5.032073 4.671554 5.907031 5.529294 18 C 7.125643 8.379201 8.380160 9.175308 8.766663 19 H 8.091960 9.297448 9.219561 10.114995 9.687306 20 H 7.184102 8.444108 8.540693 9.272383 8.710324 21 H 7.175881 8.507059 8.573673 9.205315 8.979047 22 H 6.262588 7.357604 7.126116 8.132654 7.903932 23 H 6.272244 7.285388 7.086867 8.208382 7.599185 11 12 13 14 15 11 C 0.000000 12 H 1.091139 0.000000 13 H 1.097587 1.774923 0.000000 14 H 1.089746 1.768601 1.776414 0.000000 15 H 3.386176 3.701995 3.811794 4.140233 0.000000 16 H 2.700981 2.284868 2.730990 3.763070 3.076776 17 O 5.138851 5.055856 5.353888 6.107167 2.493629 18 C 7.331552 6.801067 7.237931 8.389826 6.226093 19 H 8.375381 7.860845 8.290697 9.436510 7.031550 20 H 7.259359 6.783613 7.005948 8.325786 6.459408 21 H 7.256181 6.584880 7.247345 8.268591 6.470968 22 H 6.841739 6.397717 7.007318 7.857803 4.935040 23 H 6.845391 6.601328 6.758976 7.917956 4.920195 16 17 18 19 20 16 H 0.000000 17 O 3.308048 0.000000 18 C 4.632408 4.142052 0.000000 19 H 5.684240 4.764289 1.092594 0.000000 20 H 4.594914 4.573774 1.091742 1.770354 0.000000 21 H 4.596640 4.570623 1.091741 1.770327 1.770380 22 H 4.372335 2.604370 2.171907 2.510184 3.078850 23 H 4.370805 2.610029 2.171787 2.509955 2.522115 21 22 23 21 H 0.000000 22 H 2.522101 0.000000 23 H 3.078739 1.761172 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269917 -0.259252 0.016413 2 8 0 -1.976631 0.376274 0.015634 3 6 0 -0.902255 -0.460367 -0.038015 4 6 0 0.344505 0.291106 -0.027764 5 6 0 1.516780 -0.387082 -0.062789 6 7 0 2.769502 0.124825 -0.113439 7 6 0 3.914534 -0.723622 0.170518 8 1 0 3.648734 -1.765336 -0.003706 9 1 0 4.747359 -0.464821 -0.487376 10 1 0 4.251787 -0.622631 1.209931 11 6 0 2.975837 1.559255 -0.045934 12 1 0 2.318095 2.066058 -0.753826 13 1 0 2.776610 1.957180 0.957391 14 1 0 4.007743 1.787251 -0.311893 15 1 0 1.464418 -1.470793 -0.070680 16 1 0 0.282262 1.368554 0.013962 17 8 0 -1.021184 -1.670335 -0.082812 18 6 0 -4.318520 0.831559 0.074346 19 1 0 -5.316016 0.385735 0.076687 20 1 0 -4.209595 1.432046 0.979581 21 1 0 -4.241869 1.494871 -0.789389 22 1 0 -3.365559 -0.868172 -0.884799 23 1 0 -3.333755 -0.930797 0.874972 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9036111 0.4822660 0.4346112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9599540756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000042 0.000007 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925245257 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001363 -0.000000679 0.000000710 2 8 -0.000008139 0.000004944 0.000002019 3 6 0.000005687 -0.000015887 -0.000000459 4 6 -0.000013502 0.000010851 -0.000003516 5 6 0.000013278 -0.000024182 -0.000020579 6 7 0.000005982 0.000014020 0.000053478 7 6 -0.000016557 0.000002367 -0.000026448 8 1 0.000000820 0.000000285 0.000002601 9 1 0.000001313 -0.000001261 0.000000361 10 1 0.000003251 -0.000000477 0.000000214 11 6 0.000002878 0.000008760 -0.000022504 12 1 -0.000001929 0.000001171 -0.000000428 13 1 -0.000002747 -0.000002486 -0.000000474 14 1 0.000000643 -0.000004564 0.000010497 15 1 -0.000000272 0.000003142 0.000004675 16 1 0.000001012 -0.000001081 0.000002002 17 8 0.000005474 0.000007025 0.000000072 18 6 0.000000494 -0.000001280 0.000002169 19 1 0.000001112 -0.000000206 -0.000000828 20 1 -0.000000377 0.000000008 -0.000000537 21 1 -0.000000759 -0.000000017 -0.000000908 22 1 0.000000302 0.000000145 -0.000000960 23 1 0.000000673 -0.000000597 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053478 RMS 0.000009961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020009 RMS 0.000004247 Search for a local minimum. Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.57D-07 DEPred=-3.09D-08 R= 5.08D+00 Trust test= 5.08D+00 RLast= 8.07D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00228 0.00575 0.00698 0.01146 Eigenvalues --- 0.01172 0.01887 0.02081 0.02172 0.02577 Eigenvalues --- 0.02762 0.05353 0.05663 0.05705 0.05801 Eigenvalues --- 0.07303 0.07345 0.07444 0.07545 0.07804 Eigenvalues --- 0.11279 0.13629 0.15896 0.15908 0.15946 Eigenvalues --- 0.15997 0.16000 0.16002 0.16006 0.16021 Eigenvalues --- 0.16073 0.16110 0.16666 0.21935 0.22016 Eigenvalues --- 0.22697 0.23864 0.24600 0.24998 0.25197 Eigenvalues --- 0.25526 0.30639 0.30923 0.31245 0.33820 Eigenvalues --- 0.33939 0.34336 0.34393 0.34511 0.34779 Eigenvalues --- 0.34861 0.34904 0.35344 0.35891 0.36329 Eigenvalues --- 0.37870 0.38844 0.39647 0.40022 0.52212 Eigenvalues --- 0.53435 0.55642 0.96499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.30810074D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10535 -1.21127 0.10592 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117140 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72310 0.00000 -0.00003 0.00004 0.00001 2.72310 R2 2.86142 -0.00000 -0.00001 0.00001 0.00000 2.86142 R3 2.06328 -0.00000 0.00002 -0.00001 0.00001 2.06329 R4 2.06333 0.00000 -0.00001 0.00001 -0.00001 2.06332 R5 2.57525 -0.00001 0.00000 -0.00002 -0.00001 2.57524 R6 2.75098 0.00001 -0.00000 0.00005 0.00004 2.75103 R7 2.29909 -0.00001 -0.00001 -0.00001 -0.00002 2.29906 R8 2.56014 -0.00001 -0.00004 -0.00001 -0.00005 2.56009 R9 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R10 2.55912 0.00002 0.00011 0.00004 0.00015 2.55926 R11 2.05036 -0.00000 0.00002 -0.00002 0.00000 2.05036 R12 2.74602 0.00001 -0.00004 0.00007 0.00003 2.74605 R13 2.74155 0.00000 -0.00007 0.00002 -0.00005 2.74150 R14 2.05813 -0.00000 0.00004 -0.00002 0.00002 2.05815 R15 2.06439 -0.00000 -0.00003 0.00000 -0.00003 2.06436 R16 2.07381 -0.00000 0.00005 -0.00001 0.00004 2.07385 R17 2.06195 -0.00000 0.00003 -0.00005 -0.00001 2.06194 R18 2.07414 -0.00000 0.00015 -0.00006 0.00009 2.07423 R19 2.05932 -0.00000 0.00008 -0.00005 0.00004 2.05936 R20 2.06470 0.00000 -0.00000 0.00001 0.00000 2.06471 R21 2.06309 0.00000 -0.00001 0.00001 -0.00001 2.06308 R22 2.06309 -0.00000 0.00002 -0.00001 0.00000 2.06310 A1 1.87951 0.00000 -0.00001 0.00004 0.00002 1.87953 A2 1.90089 -0.00000 -0.00001 0.00001 -0.00000 1.90089 A3 1.90091 -0.00000 0.00001 0.00000 0.00001 1.90092 A4 1.95269 -0.00000 -0.00002 -0.00000 -0.00002 1.95267 A5 1.95249 -0.00000 0.00004 -0.00003 0.00000 1.95250 A6 1.87644 0.00000 0.00000 -0.00001 -0.00001 1.87643 A7 2.02286 -0.00000 -0.00003 0.00003 -0.00000 2.02286 A8 1.93692 0.00000 -0.00003 0.00003 -0.00001 1.93692 A9 2.13525 0.00000 0.00004 -0.00003 0.00001 2.13526 A10 2.21100 -0.00000 -0.00001 0.00001 -0.00000 2.21100 A11 2.07428 0.00000 -0.00000 0.00003 0.00003 2.07431 A12 2.05542 -0.00000 0.00002 -0.00003 -0.00001 2.05542 A13 2.15346 -0.00000 -0.00002 0.00000 -0.00002 2.15344 A14 2.22961 -0.00000 0.00004 0.00000 0.00004 2.22965 A15 2.04702 0.00000 0.00003 0.00001 0.00004 2.04706 A16 2.00637 -0.00000 -0.00008 -0.00001 -0.00009 2.00627 A17 2.09543 -0.00000 -0.00034 -0.00004 -0.00038 2.09506 A18 2.09853 0.00001 -0.00007 -0.00002 -0.00010 2.09843 A19 2.04445 -0.00001 -0.00003 -0.00015 -0.00018 2.04426 A20 1.91229 -0.00000 0.00006 -0.00004 0.00002 1.91231 A21 1.92273 -0.00000 -0.00013 0.00002 -0.00011 1.92262 A22 1.95358 -0.00000 0.00012 -0.00004 0.00009 1.95367 A23 1.89264 0.00000 0.00004 -0.00002 0.00002 1.89266 A24 1.89076 0.00000 -0.00007 0.00005 -0.00002 1.89075 A25 1.89053 0.00000 -0.00003 0.00003 -0.00000 1.89053 A26 1.92125 0.00000 -0.00001 -0.00004 -0.00005 1.92119 A27 1.95539 -0.00000 0.00011 0.00001 0.00013 1.95552 A28 1.90729 -0.00000 0.00005 -0.00008 -0.00004 1.90726 A29 1.89150 0.00000 -0.00005 0.00006 0.00001 1.89151 A30 1.89157 -0.00000 0.00013 -0.00010 0.00003 1.89160 A31 1.89560 0.00001 -0.00024 0.00016 -0.00008 1.89552 A32 1.91598 0.00000 -0.00002 0.00003 0.00001 1.91599 A33 1.93785 -0.00000 0.00003 -0.00003 0.00000 1.93785 A34 1.93778 -0.00000 -0.00001 -0.00000 -0.00001 1.93776 A35 1.88993 -0.00000 0.00003 -0.00002 0.00001 1.88994 A36 1.88989 0.00000 -0.00002 0.00001 -0.00001 1.88988 A37 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 D1 -3.13807 -0.00000 -0.00009 0.00002 -0.00006 -3.13814 D2 -1.01719 0.00000 -0.00012 0.00005 -0.00008 -1.01726 D3 1.02445 0.00000 -0.00012 0.00004 -0.00008 1.02437 D4 -3.14144 0.00000 -0.00006 0.00001 -0.00005 -3.14149 D5 -1.05228 -0.00000 -0.00002 -0.00000 -0.00003 -1.05231 D6 1.05268 -0.00000 -0.00001 -0.00002 -0.00003 1.05265 D7 1.05345 -0.00000 -0.00003 -0.00002 -0.00004 1.05341 D8 -3.14058 -0.00000 0.00001 -0.00003 -0.00002 -3.14060 D9 -1.03561 -0.00000 0.00002 -0.00005 -0.00003 -1.03564 D10 -1.05324 0.00000 -0.00004 0.00002 -0.00002 -1.05326 D11 1.03592 0.00000 -0.00000 0.00000 0.00000 1.03592 D12 3.14088 -0.00000 0.00001 -0.00002 -0.00000 3.14088 D13 -3.13747 0.00000 -0.00004 0.00007 0.00003 -3.13744 D14 0.00014 0.00000 -0.00012 0.00009 -0.00002 0.00012 D15 3.13012 0.00000 -0.00024 0.00009 -0.00015 3.12997 D16 -0.00491 -0.00000 -0.00004 -0.00005 -0.00009 -0.00500 D17 -0.00728 0.00000 -0.00016 0.00007 -0.00010 -0.00737 D18 3.14088 -0.00000 0.00004 -0.00008 -0.00004 3.14084 D19 3.09201 -0.00000 -0.00028 -0.00009 -0.00037 3.09164 D20 -0.02744 0.00000 -0.00013 0.00002 -0.00010 -0.02755 D21 -0.05654 -0.00000 -0.00050 0.00007 -0.00043 -0.05697 D22 3.10719 0.00000 -0.00034 0.00018 -0.00016 3.10703 D23 2.88765 -0.00001 -0.00149 -0.00036 -0.00185 2.88581 D24 0.07204 0.00001 0.00008 0.00042 0.00050 0.07254 D25 -0.27564 -0.00001 -0.00164 -0.00047 -0.00211 -0.27775 D26 -3.09126 0.00000 -0.00007 0.00031 0.00024 -3.09102 D27 0.40647 0.00001 0.00334 0.00002 0.00336 0.40983 D28 2.48722 0.00000 0.00335 -0.00002 0.00333 2.49055 D29 -1.69135 0.00000 0.00330 0.00001 0.00331 -1.68805 D30 -3.05126 -0.00000 0.00181 -0.00071 0.00110 -3.05015 D31 -0.97051 -0.00000 0.00183 -0.00075 0.00107 -0.96943 D32 1.13411 -0.00000 0.00178 -0.00073 0.00105 1.13516 D33 -0.85795 -0.00000 0.00067 -0.00023 0.00044 -0.85752 D34 1.24807 -0.00000 0.00068 -0.00018 0.00049 1.24857 D35 -2.93341 0.00000 0.00048 -0.00003 0.00045 -2.93296 D36 2.60036 0.00001 0.00224 0.00050 0.00275 2.60311 D37 -1.57679 0.00001 0.00225 0.00055 0.00281 -1.57399 D38 0.52490 0.00001 0.00206 0.00070 0.00276 0.52767 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005991 0.001800 NO RMS Displacement 0.001172 0.001200 YES Predicted change in Energy=-6.429778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000966 0.025949 -0.023178 2 8 0 -0.472155 1.387715 -0.014925 3 6 0 -1.823121 1.549723 0.060937 4 6 0 -2.179844 2.961113 0.056227 5 6 0 -3.489100 3.304617 0.112557 6 7 0 -4.017704 4.550083 0.171991 7 6 0 -5.432278 4.753246 -0.091353 8 1 0 -5.974412 3.826855 0.093268 9 1 0 -5.831411 5.525045 0.570748 10 1 0 -5.616247 5.059938 -1.128880 11 6 0 -3.155732 5.714099 0.090045 12 1 0 -2.319900 5.610805 0.783792 13 1 0 -2.751216 5.856834 -0.920301 14 1 0 -3.723537 6.602398 0.365931 15 1 0 -4.214576 2.498064 0.132353 16 1 0 -1.377994 3.682583 0.001210 17 8 0 -2.589507 0.606603 0.118528 18 6 0 1.510515 0.062579 -0.106096 19 1 0 1.905112 -0.956237 -0.114674 20 1 0 1.840848 0.565532 -1.017035 21 1 0 1.937185 0.587898 0.750580 22 1 0 -0.346708 -0.473674 0.883995 23 1 0 -0.442459 -0.496188 -0.874425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441004 0.000000 3 C 2.376807 1.362758 0.000000 4 C 3.656364 2.323111 1.455780 0.000000 5 C 4.789067 3.576692 2.420290 1.354740 0.000000 6 N 6.053103 4.754622 3.718963 2.432274 1.354304 7 C 7.200772 5.994619 4.828225 3.716429 2.432292 8 H 7.081137 6.019630 4.734933 3.892252 2.539661 9 H 8.036597 6.795745 5.668288 4.491372 3.259856 10 H 7.622008 6.417772 5.303308 4.197429 3.024413 11 C 6.505415 5.092171 4.372497 2.921033 2.432539 12 H 6.100760 4.678312 4.154720 2.751333 2.671346 13 H 6.509064 5.097730 4.513911 3.108901 2.850452 14 H 7.566942 6.157065 5.406859 3.967097 3.315798 15 H 4.887745 3.906441 2.573618 2.088144 1.085004 16 H 3.907400 2.467231 2.179632 1.080050 2.147563 17 O 2.656650 2.260780 1.216610 2.390695 2.844043 18 C 1.514197 2.386478 3.654125 4.695381 5.962782 19 H 2.146204 3.339978 4.495597 5.662305 6.877792 20 H 2.161291 2.651450 3.944023 4.801735 6.098107 21 H 2.161231 2.651533 3.942159 4.802521 6.101820 22 H 1.091844 2.070884 2.636542 3.980370 4.974457 23 H 1.091863 2.070921 2.639485 3.979642 4.970138 6 7 8 9 10 6 N 0.000000 7 C 1.453150 0.000000 8 H 2.087573 1.089126 0.000000 9 H 2.097401 1.092410 1.769826 0.000000 10 H 2.123101 1.097436 1.772688 1.775205 0.000000 11 C 1.450739 2.477661 3.392147 2.725083 2.822736 12 H 2.093315 3.344874 4.124895 3.519013 3.850671 13 H 2.122426 3.015485 3.941716 3.438155 2.981099 14 H 2.082341 2.558958 3.583912 2.376084 2.862865 15 H 2.061822 2.572681 2.205501 3.459619 3.180973 16 H 2.783844 4.194294 4.599603 4.853037 4.597499 17 O 4.194477 5.031902 4.672070 5.908089 5.527148 18 C 7.125744 8.378839 8.380552 9.176085 8.764156 19 H 8.092063 9.297097 9.219984 10.115859 9.684720 20 H 7.184223 8.443470 8.540918 9.272615 8.707495 21 H 7.175959 8.506936 8.574163 9.206457 8.976962 22 H 6.262690 7.357649 7.126769 8.134170 7.901934 23 H 6.272338 7.284782 7.087146 8.208811 7.596274 11 12 13 14 15 11 C 0.000000 12 H 1.091132 0.000000 13 H 1.097636 1.774963 0.000000 14 H 1.089766 1.768632 1.776419 0.000000 15 H 3.386122 3.701800 3.811933 4.140197 0.000000 16 H 2.700981 2.284220 2.731718 3.762965 3.076764 17 O 5.138865 5.055423 5.354459 6.107109 2.493724 18 C 7.331577 6.800500 7.238693 8.389717 6.226164 19 H 8.375407 7.860280 8.291463 9.436399 7.031628 20 H 7.259420 6.783037 7.006731 8.325787 6.459406 21 H 7.256173 6.584336 7.248078 8.268370 6.471097 22 H 6.841747 6.397219 7.008029 7.857617 4.935239 23 H 6.845417 6.600745 6.759686 7.917947 4.920164 16 17 18 19 20 16 H 0.000000 17 O 3.308048 0.000000 18 C 4.632433 4.142053 0.000000 19 H 5.684265 4.764289 1.092595 0.000000 20 H 4.594973 4.573755 1.091737 1.770357 0.000000 21 H 4.596634 4.570644 1.091743 1.770324 1.770379 22 H 4.372337 2.604436 2.171895 2.510160 3.078841 23 H 4.370823 2.609966 2.171786 2.509970 2.522117 21 22 23 21 H 0.000000 22 H 2.522083 0.000000 23 H 3.078732 1.761169 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259198 0.016497 2 8 0 -1.976575 0.376282 0.015718 3 6 0 -0.902246 -0.460380 -0.038343 4 6 0 0.344561 0.291061 -0.028014 5 6 0 1.516807 -0.387112 -0.063236 6 7 0 2.769610 0.124769 -0.114253 7 6 0 3.914217 -0.723555 0.171871 8 1 0 3.649214 -1.765226 -0.003885 9 1 0 4.748512 -0.463868 -0.483776 10 1 0 4.248935 -0.623346 1.212202 11 6 0 2.975915 1.559157 -0.046345 12 1 0 2.317523 2.066152 -0.753483 13 1 0 2.777600 1.956802 0.957326 14 1 0 4.007603 1.787288 -0.313116 15 1 0 1.464488 -1.470824 -0.071241 16 1 0 0.282347 1.368499 0.013982 17 8 0 -1.021214 -1.670319 -0.083464 18 6 0 -4.318464 0.831608 0.075003 19 1 0 -5.315972 0.385808 0.077310 20 1 0 -4.209393 1.431754 0.980441 21 1 0 -4.241922 1.495239 -0.788500 22 1 0 -3.365713 -0.867782 -0.884928 23 1 0 -3.333601 -0.931064 0.874810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9033430 0.4822751 0.4346266 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9616853167 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.37D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000034 0.000004 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925245349 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002060 -0.000006999 0.000005213 2 8 -0.000006625 0.000005697 0.000002624 3 6 0.000011526 -0.000014223 -0.000007016 4 6 -0.000013355 0.000011338 -0.000004319 5 6 0.000005584 -0.000011254 -0.000001746 6 7 0.000010842 -0.000013313 0.000026927 7 6 -0.000026015 0.000006143 -0.000025037 8 1 0.000002922 0.000001442 0.000003755 9 1 0.000000553 -0.000004458 0.000002931 10 1 0.000006111 0.000001566 0.000004544 11 6 0.000015106 0.000035700 -0.000036218 12 1 -0.000008688 0.000004656 -0.000002794 13 1 -0.000009647 -0.000012791 0.000016797 14 1 0.000007179 -0.000009965 0.000012947 15 1 0.000000801 -0.000000331 0.000000253 16 1 0.000003099 -0.000002587 0.000004689 17 8 -0.000000297 0.000003695 0.000002242 18 6 0.000000017 0.000002037 0.000006818 19 1 -0.000000659 0.000000512 -0.000001755 20 1 0.000000831 0.000000823 -0.000002850 21 1 -0.000000414 -0.000000420 -0.000002406 22 1 -0.000000454 0.000002187 -0.000002860 23 1 -0.000000475 0.000000546 -0.000002740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036218 RMS 0.000010381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020427 RMS 0.000005212 Search for a local minimum. Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -9.22D-08 DEPred=-6.43D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.32D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00200 0.00551 0.00579 0.01127 Eigenvalues --- 0.01162 0.01890 0.02079 0.02172 0.02583 Eigenvalues --- 0.02738 0.05356 0.05663 0.05711 0.05806 Eigenvalues --- 0.07314 0.07348 0.07462 0.07577 0.07875 Eigenvalues --- 0.11281 0.13631 0.15904 0.15924 0.15960 Eigenvalues --- 0.15999 0.16000 0.16003 0.16013 0.16026 Eigenvalues --- 0.16071 0.16149 0.16827 0.21945 0.22014 Eigenvalues --- 0.22690 0.23891 0.24369 0.25002 0.25211 Eigenvalues --- 0.25482 0.30828 0.30923 0.31276 0.33826 Eigenvalues --- 0.33968 0.34336 0.34395 0.34512 0.34778 Eigenvalues --- 0.34861 0.34898 0.35356 0.35946 0.36491 Eigenvalues --- 0.37879 0.39296 0.39556 0.40035 0.52201 Eigenvalues --- 0.52927 0.55456 0.96448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.13450391D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.10076 -2.00000 0.89924 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067680 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72310 0.00000 0.00003 -0.00003 0.00000 2.72311 R2 2.86142 -0.00000 0.00000 -0.00001 -0.00001 2.86141 R3 2.06329 -0.00000 -0.00001 -0.00000 -0.00001 2.06328 R4 2.06332 0.00000 0.00001 -0.00000 0.00000 2.06333 R5 2.57524 -0.00001 -0.00002 -0.00001 -0.00003 2.57521 R6 2.75103 0.00001 0.00005 -0.00000 0.00004 2.75107 R7 2.29906 -0.00000 -0.00002 0.00000 -0.00001 2.29905 R8 2.56009 -0.00001 -0.00002 -0.00003 -0.00005 2.56004 R9 2.04100 0.00000 -0.00000 0.00001 0.00000 2.04100 R10 2.55926 0.00001 0.00007 0.00003 0.00010 2.55937 R11 2.05036 -0.00000 -0.00001 0.00001 0.00000 2.05036 R12 2.74605 0.00002 0.00007 0.00002 0.00009 2.74614 R13 2.74150 0.00002 0.00001 0.00004 0.00004 2.74154 R14 2.05815 -0.00000 -0.00001 0.00001 -0.00000 2.05815 R15 2.06436 -0.00000 -0.00000 -0.00001 -0.00001 2.06434 R16 2.07385 -0.00000 -0.00001 0.00000 -0.00000 2.07385 R17 2.06194 -0.00001 -0.00005 0.00001 -0.00005 2.06189 R18 2.07423 -0.00002 -0.00003 -0.00000 -0.00003 2.07420 R19 2.05936 -0.00001 -0.00002 0.00002 0.00000 2.05936 R20 2.06471 -0.00000 0.00000 -0.00001 -0.00000 2.06470 R21 2.06308 0.00000 0.00000 0.00000 0.00001 2.06309 R22 2.06310 -0.00000 -0.00001 0.00000 -0.00000 2.06309 A1 1.87953 -0.00000 0.00003 -0.00006 -0.00002 1.87951 A2 1.90089 -0.00000 0.00000 -0.00001 -0.00001 1.90088 A3 1.90092 -0.00000 0.00000 -0.00002 -0.00002 1.90090 A4 1.95267 0.00000 -0.00001 0.00004 0.00003 1.95270 A5 1.95250 -0.00000 -0.00003 0.00003 0.00001 1.95250 A6 1.87643 -0.00000 -0.00001 0.00002 0.00001 1.87644 A7 2.02286 -0.00000 0.00002 -0.00003 -0.00001 2.02285 A8 1.93692 -0.00000 0.00002 -0.00005 -0.00003 1.93689 A9 2.13526 0.00000 -0.00002 0.00007 0.00005 2.13531 A10 2.21100 -0.00000 0.00000 -0.00002 -0.00002 2.21098 A11 2.07431 0.00000 0.00002 -0.00002 0.00001 2.07432 A12 2.05542 -0.00000 -0.00004 -0.00001 -0.00005 2.05537 A13 2.15344 0.00000 0.00002 0.00002 0.00004 2.15348 A14 2.22965 0.00000 0.00005 0.00001 0.00006 2.22971 A15 2.04706 -0.00000 -0.00000 0.00000 -0.00000 2.04706 A16 2.00627 0.00000 -0.00005 -0.00001 -0.00006 2.00622 A17 2.09506 0.00000 -0.00010 -0.00012 -0.00023 2.09483 A18 2.09843 0.00001 0.00005 -0.00004 0.00001 2.09844 A19 2.04426 -0.00001 -0.00020 -0.00008 -0.00028 2.04398 A20 1.91231 -0.00000 -0.00002 0.00002 0.00000 1.91232 A21 1.92262 -0.00000 0.00000 -0.00007 -0.00007 1.92255 A22 1.95367 -0.00001 -0.00004 0.00001 -0.00003 1.95364 A23 1.89266 -0.00000 -0.00001 0.00001 -0.00000 1.89266 A24 1.89075 0.00001 0.00005 0.00002 0.00007 1.89082 A25 1.89053 0.00000 0.00002 0.00001 0.00003 1.89056 A26 1.92119 0.00000 -0.00002 -0.00000 -0.00002 1.92117 A27 1.95552 -0.00001 0.00001 -0.00003 -0.00002 1.95550 A28 1.90726 -0.00000 -0.00006 0.00004 -0.00002 1.90724 A29 1.89151 0.00000 0.00005 0.00000 0.00006 1.89157 A30 1.89160 -0.00001 -0.00009 -0.00002 -0.00011 1.89149 A31 1.89552 0.00001 0.00010 0.00000 0.00011 1.89563 A32 1.91599 -0.00000 0.00003 -0.00005 -0.00002 1.91597 A33 1.93785 -0.00000 -0.00002 0.00002 -0.00000 1.93785 A34 1.93776 0.00000 -0.00000 0.00002 0.00002 1.93778 A35 1.88994 -0.00000 -0.00001 0.00000 -0.00001 1.88993 A36 1.88988 0.00000 0.00001 0.00000 0.00001 1.88989 A37 1.89106 -0.00000 0.00000 0.00000 0.00000 1.89106 D1 -3.13814 -0.00000 0.00001 0.00001 0.00001 -3.13812 D2 -1.01726 0.00000 0.00002 0.00001 0.00003 -1.01723 D3 1.02437 0.00000 0.00002 0.00001 0.00003 1.02440 D4 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D5 -1.05231 -0.00000 -0.00001 -0.00001 -0.00002 -1.05233 D6 1.05265 0.00000 -0.00003 0.00002 -0.00000 1.05265 D7 1.05341 0.00000 -0.00002 0.00004 0.00002 1.05342 D8 -3.14060 -0.00000 -0.00003 0.00003 -0.00001 -3.14061 D9 -1.03564 0.00000 -0.00005 0.00005 0.00001 -1.03563 D10 -1.05326 -0.00000 0.00001 -0.00004 -0.00003 -1.05329 D11 1.03592 -0.00000 -0.00000 -0.00005 -0.00005 1.03586 D12 3.14088 -0.00000 -0.00002 -0.00002 -0.00004 3.14084 D13 -3.13744 -0.00000 0.00007 -0.00002 0.00005 -3.13739 D14 0.00012 0.00000 0.00008 -0.00002 0.00006 0.00018 D15 3.12997 0.00000 0.00008 0.00002 0.00010 3.13007 D16 -0.00500 0.00000 -0.00004 0.00003 -0.00001 -0.00501 D17 -0.00737 -0.00000 0.00006 0.00002 0.00009 -0.00729 D18 3.14084 -0.00000 -0.00006 0.00004 -0.00002 3.14082 D19 3.09164 0.00000 -0.00012 0.00000 -0.00012 3.09152 D20 -0.02755 0.00000 0.00002 -0.00008 -0.00006 -0.02760 D21 -0.05697 0.00000 0.00001 -0.00001 -0.00000 -0.05698 D22 3.10703 0.00000 0.00015 -0.00009 0.00006 3.10709 D23 2.88581 -0.00000 -0.00053 -0.00063 -0.00116 2.88465 D24 0.07254 0.00001 0.00042 0.00021 0.00063 0.07317 D25 -0.27775 -0.00000 -0.00067 -0.00055 -0.00122 -0.27897 D26 -3.09102 0.00001 0.00028 0.00029 0.00057 -3.09045 D27 0.40983 0.00000 0.00039 0.00083 0.00122 0.41105 D28 2.49055 -0.00000 0.00037 0.00081 0.00118 2.49173 D29 -1.68805 -0.00000 0.00037 0.00079 0.00116 -1.68689 D30 -3.05015 -0.00000 -0.00049 0.00002 -0.00046 -3.05062 D31 -0.96943 -0.00000 -0.00051 0.00000 -0.00050 -0.96994 D32 1.13516 -0.00000 -0.00051 -0.00002 -0.00053 1.13463 D33 -0.85752 -0.00000 0.00071 0.00009 0.00080 -0.85672 D34 1.24857 -0.00000 0.00077 0.00007 0.00084 1.24941 D35 -2.93296 0.00000 0.00087 0.00008 0.00095 -2.93201 D36 2.60311 0.00000 0.00162 0.00091 0.00253 2.60564 D37 -1.57399 0.00000 0.00168 0.00090 0.00257 -1.57141 D38 0.52767 0.00001 0.00177 0.00091 0.00268 0.53035 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002916 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.721343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001003 0.025929 -0.023246 2 8 0 -0.472190 1.387696 -0.014799 3 6 0 -1.823138 1.549680 0.061164 4 6 0 -2.179842 2.961099 0.056578 5 6 0 -3.489055 3.304628 0.113135 6 7 0 -4.017707 4.550119 0.172845 7 6 0 -5.432111 4.753158 -0.091763 8 1 0 -5.974417 3.826897 0.092999 9 1 0 -5.831690 5.525349 0.569600 10 1 0 -5.615209 5.059277 -1.129611 11 6 0 -3.155858 5.714205 0.090190 12 1 0 -2.319118 5.610638 0.782758 13 1 0 -2.752759 5.857349 -0.920646 14 1 0 -3.723283 6.602353 0.367342 15 1 0 -4.214549 2.498092 0.132957 16 1 0 -1.377948 3.682521 0.001568 17 8 0 -2.589548 0.606588 0.118753 18 6 0 1.510470 0.062603 -0.106231 19 1 0 1.905068 -0.956208 -0.114967 20 1 0 1.840750 0.565668 -1.017131 21 1 0 1.937185 0.587821 0.750483 22 1 0 -0.346721 -0.473803 0.883871 23 1 0 -0.442534 -0.496078 -0.874555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441005 0.000000 3 C 2.376787 1.362743 0.000000 4 C 3.656355 2.323094 1.455803 0.000000 5 C 4.789047 3.576656 2.420294 1.354714 0.000000 6 N 6.053153 4.754663 3.719038 2.432335 1.354359 7 C 7.200578 5.994420 4.828079 3.716279 2.432219 8 H 7.081140 6.019620 4.734961 3.892266 2.539724 9 H 8.036914 6.796024 5.668593 4.491610 3.260046 10 H 7.620888 6.416694 5.302360 4.196563 3.023862 11 C 6.505571 5.092325 4.372671 2.921186 2.432613 12 H 6.100186 4.677658 4.154284 2.750781 2.671111 13 H 6.510218 5.098956 4.514882 3.109898 2.850828 14 H 7.566853 6.156970 5.406829 3.967053 3.315791 15 H 4.887735 3.906413 2.573614 2.088119 1.085005 16 H 3.907334 2.467162 2.179624 1.080052 2.147562 17 O 2.656669 2.260789 1.216603 2.390700 2.844040 18 C 1.514194 2.386456 3.654088 4.695337 5.962726 19 H 2.146186 3.339951 4.495555 5.662262 6.877740 20 H 2.161291 2.651432 3.943992 4.801677 6.098050 21 H 2.161239 2.651518 3.942127 4.802486 6.101749 22 H 1.091840 2.070876 2.636501 3.980364 4.974418 23 H 1.091865 2.070909 2.639463 3.979613 4.970130 6 7 8 9 10 6 N 0.000000 7 C 1.453196 0.000000 8 H 2.087616 1.089124 0.000000 9 H 2.097385 1.092402 1.769819 0.000000 10 H 2.123121 1.097435 1.772728 1.775219 0.000000 11 C 1.450762 2.477508 3.392081 2.724992 2.822278 12 H 2.093299 3.345263 4.125375 3.520068 3.850373 13 H 2.122419 3.014168 3.940722 3.436695 2.978960 14 H 2.082349 2.559373 3.584135 2.376179 2.863797 15 H 2.061833 2.572602 2.205551 3.459782 3.180502 16 H 2.783953 4.194188 4.599645 4.853297 4.596674 17 O 4.194521 5.031752 4.672087 5.908381 5.526253 18 C 7.125758 8.378601 8.380522 9.176364 8.762954 19 H 8.092079 9.296859 9.219958 10.116157 9.683498 20 H 7.184247 8.443097 8.540775 9.272674 8.706118 21 H 7.175947 8.506817 8.574226 9.206918 8.975931 22 H 6.262707 7.357593 7.126883 8.134708 7.901016 23 H 6.272401 7.284444 7.087031 8.208908 7.594972 11 12 13 14 15 11 C 0.000000 12 H 1.091105 0.000000 13 H 1.097619 1.774963 0.000000 14 H 1.089766 1.768544 1.776473 0.000000 15 H 3.386154 3.701736 3.812023 4.140197 0.000000 16 H 2.701214 2.283351 2.733214 3.762951 3.076759 17 O 5.138995 5.055151 5.355136 6.107073 2.493716 18 C 7.331698 6.799760 7.239992 8.389563 6.226127 19 H 8.375528 7.859588 8.292710 9.436249 7.031598 20 H 7.259454 6.782022 7.007961 8.325670 6.459381 21 H 7.256369 6.583757 7.249564 8.268149 6.471036 22 H 6.841975 6.396953 7.009193 7.857477 4.935192 23 H 6.845471 6.600018 6.760570 7.917913 4.920186 16 17 18 19 20 16 H 0.000000 17 O 3.308031 0.000000 18 C 4.632320 4.142063 0.000000 19 H 5.684152 4.764297 1.092593 0.000000 20 H 4.594838 4.573777 1.091741 1.770352 0.000000 21 H 4.596537 4.570639 1.091740 1.770327 1.770382 22 H 4.372290 2.604404 2.171910 2.510168 3.078854 23 H 4.370730 2.610019 2.171791 2.509966 2.522106 21 22 23 21 H 0.000000 22 H 2.522116 0.000000 23 H 3.078742 1.761176 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259171 0.016640 2 8 0 -1.976561 0.376285 0.015696 3 6 0 -0.902275 -0.460401 -0.038450 4 6 0 0.344553 0.291050 -0.028216 5 6 0 1.516778 -0.387097 -0.063646 6 7 0 2.769647 0.124742 -0.114909 7 6 0 3.914010 -0.723558 0.172492 8 1 0 3.649207 -1.765253 -0.003412 9 1 0 4.748907 -0.463908 -0.482391 10 1 0 4.247683 -0.623151 1.213138 11 6 0 2.976103 1.559098 -0.046278 12 1 0 2.316883 2.066568 -0.752262 13 1 0 2.779065 1.956039 0.957904 14 1 0 4.007439 1.787358 -0.314300 15 1 0 1.464465 -1.470810 -0.071683 16 1 0 0.282293 1.368487 0.013778 17 8 0 -1.021227 -1.670333 -0.083577 18 6 0 -4.318409 0.831680 0.075199 19 1 0 -5.315924 0.385904 0.077641 20 1 0 -4.209229 1.431860 0.980606 21 1 0 -4.241941 1.495273 -0.788337 22 1 0 -3.365800 -0.867808 -0.884734 23 1 0 -3.333511 -0.930974 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9031557 0.4822786 0.4346325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9617782856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925245392 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003987 -0.000002101 0.000001003 2 8 -0.000008005 0.000000581 0.000000883 3 6 0.000004569 0.000003953 -0.000001642 4 6 -0.000002352 0.000002962 -0.000000375 5 6 -0.000001547 0.000005792 -0.000001935 6 7 -0.000000178 -0.000012068 0.000005653 7 6 -0.000007481 0.000004658 -0.000004963 8 1 0.000001784 0.000000484 0.000001149 9 1 -0.000001381 -0.000001280 0.000000861 10 1 0.000002001 0.000000235 0.000001583 11 6 0.000007861 0.000014724 -0.000010444 12 1 -0.000004143 0.000000509 -0.000000610 13 1 -0.000003025 -0.000004662 0.000005104 14 1 0.000001115 -0.000004770 0.000003666 15 1 0.000001306 -0.000000879 0.000000093 16 1 0.000000488 -0.000001619 0.000001558 17 8 0.000002257 -0.000002916 0.000000407 18 6 0.000000618 -0.000002540 0.000002270 19 1 0.000001970 -0.000000424 -0.000000795 20 1 -0.000000586 0.000000269 -0.000000502 21 1 -0.000000934 -0.000000337 -0.000000952 22 1 0.000000622 0.000000140 -0.000001223 23 1 0.000001052 -0.000000713 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014724 RMS 0.000003845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008265 RMS 0.000002412 Search for a local minimum. Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -4.25D-08 DEPred=-1.72D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 5.59D-03 DXMaxT set to 5.29D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00186 0.00458 0.00576 0.01079 Eigenvalues --- 0.01160 0.01807 0.02079 0.02169 0.02592 Eigenvalues --- 0.02698 0.05353 0.05664 0.05712 0.05797 Eigenvalues --- 0.07284 0.07350 0.07427 0.07540 0.07712 Eigenvalues --- 0.11282 0.13626 0.15656 0.15908 0.15921 Eigenvalues --- 0.15977 0.15999 0.16000 0.16007 0.16021 Eigenvalues --- 0.16055 0.16159 0.16374 0.21971 0.22023 Eigenvalues --- 0.22763 0.23655 0.24324 0.25010 0.25267 Eigenvalues --- 0.25686 0.30642 0.30924 0.31251 0.33827 Eigenvalues --- 0.33925 0.34336 0.34392 0.34516 0.34778 Eigenvalues --- 0.34860 0.34873 0.35337 0.35694 0.36143 Eigenvalues --- 0.37778 0.37922 0.39491 0.39843 0.52099 Eigenvalues --- 0.53001 0.55526 0.96470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.01727718D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24186 -0.31867 0.07681 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013217 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00001 0.00000 0.00002 0.00002 2.72313 R2 2.86141 0.00000 -0.00000 0.00000 0.00000 2.86141 R3 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06327 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.57521 -0.00000 -0.00001 -0.00000 -0.00001 2.57520 R6 2.75107 0.00001 0.00001 0.00001 0.00002 2.75109 R7 2.29905 0.00000 -0.00000 0.00000 -0.00000 2.29905 R8 2.56004 0.00000 -0.00001 0.00001 0.00000 2.56004 R9 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R10 2.55937 -0.00000 0.00001 -0.00000 0.00001 2.55938 R11 2.05036 -0.00000 0.00000 -0.00000 -0.00000 2.05036 R12 2.74614 0.00001 0.00002 0.00001 0.00002 2.74617 R13 2.74154 0.00001 0.00001 0.00001 0.00002 2.74157 R14 2.05815 -0.00000 -0.00000 -0.00000 -0.00000 2.05814 R15 2.06434 0.00000 -0.00000 0.00000 0.00000 2.06434 R16 2.07385 -0.00000 -0.00000 -0.00000 -0.00001 2.07384 R17 2.06189 -0.00000 -0.00001 -0.00000 -0.00002 2.06188 R18 2.07420 -0.00001 -0.00002 -0.00000 -0.00002 2.07418 R19 2.05936 -0.00000 -0.00000 -0.00000 -0.00001 2.05935 R20 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06471 R21 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R22 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 A1 1.87951 0.00000 -0.00001 0.00003 0.00002 1.87953 A2 1.90088 -0.00000 -0.00000 0.00000 -0.00000 1.90088 A3 1.90090 -0.00000 -0.00001 0.00001 0.00000 1.90090 A4 1.95270 -0.00000 0.00001 -0.00001 -0.00000 1.95270 A5 1.95250 -0.00000 0.00000 -0.00002 -0.00001 1.95249 A6 1.87644 0.00000 0.00000 -0.00001 -0.00000 1.87644 A7 2.02285 0.00000 -0.00000 0.00002 0.00002 2.02286 A8 1.93689 0.00001 -0.00001 0.00003 0.00002 1.93691 A9 2.13531 -0.00001 0.00001 -0.00004 -0.00003 2.13528 A10 2.21098 0.00000 -0.00000 0.00001 0.00000 2.21099 A11 2.07432 0.00000 -0.00000 0.00001 0.00001 2.07432 A12 2.05537 -0.00000 -0.00001 -0.00001 -0.00002 2.05535 A13 2.15348 0.00000 0.00001 0.00000 0.00001 2.15350 A14 2.22971 0.00000 0.00001 0.00002 0.00003 2.22974 A15 2.04706 -0.00000 -0.00000 -0.00002 -0.00002 2.04704 A16 2.00622 -0.00000 -0.00001 -0.00000 -0.00001 2.00621 A17 2.09483 0.00000 -0.00003 0.00001 -0.00001 2.09481 A18 2.09844 0.00000 0.00001 -0.00001 0.00000 2.09844 A19 2.04398 -0.00000 -0.00005 -0.00001 -0.00007 2.04391 A20 1.91232 -0.00000 -0.00000 -0.00001 -0.00001 1.91230 A21 1.92255 0.00000 -0.00001 0.00002 0.00001 1.92255 A22 1.95364 -0.00000 -0.00001 -0.00001 -0.00002 1.95362 A23 1.89266 -0.00000 -0.00000 -0.00000 -0.00000 1.89265 A24 1.89082 0.00000 0.00002 0.00000 0.00002 1.89084 A25 1.89056 0.00000 0.00001 0.00000 0.00001 1.89057 A26 1.92117 -0.00000 -0.00000 -0.00001 -0.00001 1.92116 A27 1.95550 -0.00000 -0.00001 -0.00001 -0.00002 1.95548 A28 1.90724 -0.00000 -0.00000 -0.00002 -0.00002 1.90722 A29 1.89157 0.00000 0.00001 0.00001 0.00002 1.89159 A30 1.89149 -0.00000 -0.00003 0.00000 -0.00003 1.89147 A31 1.89563 0.00000 0.00003 0.00002 0.00005 1.89568 A32 1.91597 0.00000 -0.00001 0.00002 0.00002 1.91599 A33 1.93785 -0.00000 -0.00000 -0.00001 -0.00001 1.93784 A34 1.93778 -0.00000 0.00001 -0.00001 -0.00000 1.93777 A35 1.88993 -0.00000 -0.00000 -0.00000 -0.00001 1.88992 A36 1.88989 -0.00000 0.00000 -0.00000 0.00000 1.88990 A37 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 D1 -3.13812 -0.00000 0.00001 0.00002 0.00003 -3.13809 D2 -1.01723 0.00000 0.00001 0.00002 0.00004 -1.01719 D3 1.02440 0.00000 0.00001 0.00002 0.00004 1.02444 D4 -3.14148 0.00000 0.00001 0.00001 0.00001 -3.14146 D5 -1.05233 0.00000 -0.00000 0.00001 0.00001 -1.05232 D6 1.05265 -0.00000 0.00000 -0.00000 -0.00000 1.05265 D7 1.05342 -0.00000 0.00001 -0.00000 0.00000 1.05343 D8 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D9 -1.03563 -0.00000 0.00000 -0.00001 -0.00001 -1.03564 D10 -1.05329 0.00000 -0.00000 0.00003 0.00002 -1.05327 D11 1.03586 0.00000 -0.00001 0.00003 0.00002 1.03588 D12 3.14084 0.00000 -0.00001 0.00002 0.00001 3.14085 D13 -3.13739 -0.00000 0.00001 0.00000 0.00001 -3.13738 D14 0.00018 0.00000 0.00002 0.00000 0.00002 0.00020 D15 3.13007 0.00000 0.00004 0.00002 0.00005 3.13012 D16 -0.00501 0.00000 0.00000 -0.00001 -0.00000 -0.00502 D17 -0.00729 0.00000 0.00003 0.00002 0.00004 -0.00725 D18 3.14082 -0.00000 -0.00000 -0.00001 -0.00001 3.14080 D19 3.09152 -0.00000 -0.00000 -0.00004 -0.00004 3.09148 D20 -0.02760 0.00000 -0.00001 0.00001 0.00001 -0.02760 D21 -0.05698 0.00000 0.00003 -0.00001 0.00002 -0.05696 D22 3.10709 0.00000 0.00003 0.00004 0.00006 3.10715 D23 2.88465 0.00000 -0.00014 0.00003 -0.00011 2.88454 D24 0.07317 0.00000 0.00011 0.00008 0.00019 0.07336 D25 -0.27897 -0.00000 -0.00013 -0.00002 -0.00015 -0.27912 D26 -3.09045 0.00000 0.00012 0.00003 0.00015 -3.09030 D27 0.41105 0.00000 0.00004 0.00001 0.00005 0.41110 D28 2.49173 -0.00000 0.00003 0.00001 0.00004 2.49177 D29 -1.68689 0.00000 0.00003 0.00002 0.00004 -1.68685 D30 -3.05062 -0.00000 -0.00020 -0.00003 -0.00023 -3.05085 D31 -0.96994 -0.00000 -0.00020 -0.00004 -0.00024 -0.97018 D32 1.13463 -0.00000 -0.00021 -0.00003 -0.00023 1.13439 D33 -0.85672 -0.00000 0.00016 -0.00005 0.00011 -0.85661 D34 1.24941 -0.00000 0.00016 -0.00004 0.00012 1.24953 D35 -2.93201 0.00000 0.00019 -0.00004 0.00016 -2.93186 D36 2.60564 -0.00000 0.00040 -0.00001 0.00039 2.60603 D37 -1.57141 -0.00000 0.00041 -0.00001 0.00040 -1.57101 D38 0.53035 0.00000 0.00044 0.00000 0.00044 0.53079 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-2.319936D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4558 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2166 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3547 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0801 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3544 -DE/DX = 0.0 ! ! R11 R(5,15) 1.085 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4532 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4508 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0924 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0911 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0898 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0926 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0917 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.6878 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9125 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9136 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.8814 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.8702 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.5123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9006 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.9755 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.344 -DE/DX = 0.0 ! ! A10 A(4,3,17) 126.6801 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.8495 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.7639 -DE/DX = 0.0 ! ! A13 A(5,4,16) 123.3855 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.7532 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.2879 -DE/DX = 0.0 ! ! A16 A(6,5,15) 114.9477 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.0248 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2319 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.1116 -DE/DX = 0.0 ! ! A20 A(6,7,8) 109.5678 -DE/DX = 0.0 ! ! A21 A(6,7,9) 110.1538 -DE/DX = 0.0 ! ! A22 A(6,7,10) 111.9354 -DE/DX = 0.0 ! ! A23 A(8,7,9) 108.4414 -DE/DX = 0.0 ! ! A24 A(8,7,10) 108.3357 -DE/DX = 0.0 ! ! A25 A(9,7,10) 108.3213 -DE/DX = 0.0 ! ! A26 A(6,11,12) 110.0749 -DE/DX = 0.0 ! ! A27 A(6,11,13) 112.0417 -DE/DX = 0.0 ! ! A28 A(6,11,14) 109.2768 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3789 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3746 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6115 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.7771 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0307 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0265 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.285 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.2829 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.3497 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.8011 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.283 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.6939 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9934 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.2938 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.3124 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.3568 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.9437 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.3375 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.3489 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.3507 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.9569 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.7594 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.0102 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.3396 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.2873 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.4176 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) 179.9555 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 177.1309 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -1.5815 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -3.2644 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) 178.0232 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 165.2781 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 4.1924 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) -15.984 -DE/DX = 0.0 ! ! D26 D(15,5,6,11) -177.0697 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 23.5515 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 142.7656 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) -96.6517 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -174.7875 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) -55.5734 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 65.0093 -DE/DX = 0.0 ! ! D33 D(5,6,11,12) -49.0865 -DE/DX = 0.0 ! ! D34 D(5,6,11,13) 71.5858 -DE/DX = 0.0 ! ! D35 D(5,6,11,14) -167.9921 -DE/DX = 0.0 ! ! D36 D(7,6,11,12) 149.2924 -DE/DX = 0.0 ! ! D37 D(7,6,11,13) -90.0353 -DE/DX = 0.0 ! ! D38 D(7,6,11,14) 30.3868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001003 0.025929 -0.023246 2 8 0 -0.472190 1.387696 -0.014799 3 6 0 -1.823138 1.549680 0.061164 4 6 0 -2.179842 2.961099 0.056578 5 6 0 -3.489055 3.304628 0.113135 6 7 0 -4.017707 4.550119 0.172845 7 6 0 -5.432111 4.753158 -0.091763 8 1 0 -5.974417 3.826897 0.092999 9 1 0 -5.831690 5.525349 0.569600 10 1 0 -5.615209 5.059277 -1.129611 11 6 0 -3.155858 5.714205 0.090190 12 1 0 -2.319118 5.610638 0.782758 13 1 0 -2.752759 5.857349 -0.920646 14 1 0 -3.723283 6.602353 0.367342 15 1 0 -4.214549 2.498092 0.132957 16 1 0 -1.377948 3.682521 0.001568 17 8 0 -2.589548 0.606588 0.118753 18 6 0 1.510470 0.062603 -0.106231 19 1 0 1.905068 -0.956208 -0.114967 20 1 0 1.840750 0.565668 -1.017131 21 1 0 1.937185 0.587821 0.750483 22 1 0 -0.346721 -0.473803 0.883871 23 1 0 -0.442534 -0.496078 -0.874555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441005 0.000000 3 C 2.376787 1.362743 0.000000 4 C 3.656355 2.323094 1.455803 0.000000 5 C 4.789047 3.576656 2.420294 1.354714 0.000000 6 N 6.053153 4.754663 3.719038 2.432335 1.354359 7 C 7.200578 5.994420 4.828079 3.716279 2.432219 8 H 7.081140 6.019620 4.734961 3.892266 2.539724 9 H 8.036914 6.796024 5.668593 4.491610 3.260046 10 H 7.620888 6.416694 5.302360 4.196563 3.023862 11 C 6.505571 5.092325 4.372671 2.921186 2.432613 12 H 6.100186 4.677658 4.154284 2.750781 2.671111 13 H 6.510218 5.098956 4.514882 3.109898 2.850828 14 H 7.566853 6.156970 5.406829 3.967053 3.315791 15 H 4.887735 3.906413 2.573614 2.088119 1.085005 16 H 3.907334 2.467162 2.179624 1.080052 2.147562 17 O 2.656669 2.260789 1.216603 2.390700 2.844040 18 C 1.514194 2.386456 3.654088 4.695337 5.962726 19 H 2.146186 3.339951 4.495555 5.662262 6.877740 20 H 2.161291 2.651432 3.943992 4.801677 6.098050 21 H 2.161239 2.651518 3.942127 4.802486 6.101749 22 H 1.091840 2.070876 2.636501 3.980364 4.974418 23 H 1.091865 2.070909 2.639463 3.979613 4.970130 6 7 8 9 10 6 N 0.000000 7 C 1.453196 0.000000 8 H 2.087616 1.089124 0.000000 9 H 2.097385 1.092402 1.769819 0.000000 10 H 2.123121 1.097435 1.772728 1.775219 0.000000 11 C 1.450762 2.477508 3.392081 2.724992 2.822278 12 H 2.093299 3.345263 4.125375 3.520068 3.850373 13 H 2.122419 3.014168 3.940722 3.436695 2.978960 14 H 2.082349 2.559373 3.584135 2.376179 2.863797 15 H 2.061833 2.572602 2.205551 3.459782 3.180502 16 H 2.783953 4.194188 4.599645 4.853297 4.596674 17 O 4.194521 5.031752 4.672087 5.908381 5.526253 18 C 7.125758 8.378601 8.380522 9.176364 8.762954 19 H 8.092079 9.296859 9.219958 10.116157 9.683498 20 H 7.184247 8.443097 8.540775 9.272674 8.706118 21 H 7.175947 8.506817 8.574226 9.206918 8.975931 22 H 6.262707 7.357593 7.126883 8.134708 7.901016 23 H 6.272401 7.284444 7.087031 8.208908 7.594972 11 12 13 14 15 11 C 0.000000 12 H 1.091105 0.000000 13 H 1.097619 1.774963 0.000000 14 H 1.089766 1.768544 1.776473 0.000000 15 H 3.386154 3.701736 3.812023 4.140197 0.000000 16 H 2.701214 2.283351 2.733214 3.762951 3.076759 17 O 5.138995 5.055151 5.355136 6.107073 2.493716 18 C 7.331698 6.799760 7.239992 8.389563 6.226127 19 H 8.375528 7.859588 8.292710 9.436249 7.031598 20 H 7.259454 6.782022 7.007961 8.325670 6.459381 21 H 7.256369 6.583757 7.249564 8.268149 6.471036 22 H 6.841975 6.396953 7.009193 7.857477 4.935192 23 H 6.845471 6.600018 6.760570 7.917913 4.920186 16 17 18 19 20 16 H 0.000000 17 O 3.308031 0.000000 18 C 4.632320 4.142063 0.000000 19 H 5.684152 4.764297 1.092593 0.000000 20 H 4.594838 4.573777 1.091741 1.770352 0.000000 21 H 4.596537 4.570639 1.091740 1.770327 1.770382 22 H 4.372290 2.604404 2.171910 2.510168 3.078854 23 H 4.370730 2.610019 2.171791 2.509966 2.522106 21 22 23 21 H 0.000000 22 H 2.522116 0.000000 23 H 3.078742 1.761176 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259171 0.016640 2 8 0 -1.976561 0.376285 0.015696 3 6 0 -0.902275 -0.460401 -0.038450 4 6 0 0.344553 0.291050 -0.028216 5 6 0 1.516778 -0.387097 -0.063646 6 7 0 2.769647 0.124742 -0.114909 7 6 0 3.914010 -0.723558 0.172492 8 1 0 3.649207 -1.765253 -0.003412 9 1 0 4.748907 -0.463908 -0.482391 10 1 0 4.247683 -0.623151 1.213138 11 6 0 2.976103 1.559098 -0.046278 12 1 0 2.316883 2.066568 -0.752262 13 1 0 2.779065 1.956039 0.957904 14 1 0 4.007439 1.787358 -0.314300 15 1 0 1.464465 -1.470810 -0.071683 16 1 0 0.282293 1.368487 0.013778 17 8 0 -1.021227 -1.670333 -0.083577 18 6 0 -4.318409 0.831680 0.075199 19 1 0 -5.315924 0.385904 0.077641 20 1 0 -4.209229 1.431860 0.980606 21 1 0 -4.241941 1.495273 -0.788337 22 1 0 -3.365800 -0.867808 -0.884734 23 1 0 -3.333511 -0.930974 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9031557 0.4822786 0.4346325 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14573 -19.08185 -14.35805 -10.27724 -10.21791 Alpha occ. eigenvalues -- -10.21776 -10.21448 -10.21358 -10.15952 -10.15491 Alpha occ. eigenvalues -- -1.08197 -0.99427 -0.97292 -0.78920 -0.76175 Alpha occ. eigenvalues -- -0.74513 -0.69737 -0.63593 -0.58194 -0.55022 Alpha occ. eigenvalues -- -0.53081 -0.49471 -0.48685 -0.47972 -0.46867 Alpha occ. eigenvalues -- -0.44851 -0.42392 -0.42060 -0.41092 -0.40502 Alpha occ. eigenvalues -- -0.39738 -0.38445 -0.38096 -0.35675 -0.34145 Alpha occ. eigenvalues -- -0.32527 -0.28731 -0.26130 -0.21495 Alpha virt. eigenvalues -- -0.02267 -0.00644 0.01322 0.01716 0.03081 Alpha virt. eigenvalues -- 0.03285 0.03679 0.04246 0.04670 0.04989 Alpha virt. eigenvalues -- 0.05799 0.05985 0.07633 0.07938 0.08447 Alpha virt. eigenvalues -- 0.08637 0.08849 0.10005 0.10197 0.10881 Alpha virt. eigenvalues -- 0.11584 0.12201 0.12837 0.13592 0.14053 Alpha virt. eigenvalues -- 0.15585 0.15815 0.16668 0.17078 0.17896 Alpha virt. eigenvalues -- 0.18270 0.18753 0.19766 0.20660 0.20698 Alpha virt. eigenvalues -- 0.21077 0.21472 0.21691 0.21914 0.23073 Alpha virt. eigenvalues -- 0.23676 0.24040 0.24436 0.24521 0.25500 Alpha virt. eigenvalues -- 0.26185 0.26754 0.28075 0.28673 0.29121 Alpha virt. eigenvalues -- 0.29756 0.30363 0.31187 0.31341 0.31784 Alpha virt. eigenvalues -- 0.32869 0.35022 0.36027 0.37160 0.38389 Alpha virt. eigenvalues -- 0.39301 0.40463 0.40968 0.41943 0.42813 Alpha virt. eigenvalues -- 0.45348 0.45451 0.47117 0.48012 0.49242 Alpha virt. eigenvalues -- 0.50138 0.50551 0.52413 0.53302 0.54909 Alpha virt. eigenvalues -- 0.56076 0.56417 0.57085 0.57951 0.58044 Alpha virt. eigenvalues -- 0.58878 0.59882 0.60602 0.61484 0.62484 Alpha virt. eigenvalues -- 0.63016 0.64308 0.64753 0.65475 0.65922 Alpha virt. eigenvalues -- 0.67493 0.68035 0.69573 0.70487 0.70762 Alpha virt. eigenvalues -- 0.71823 0.73489 0.73894 0.74999 0.75256 Alpha virt. eigenvalues -- 0.77585 0.78115 0.79193 0.81920 0.83883 Alpha virt. eigenvalues -- 0.84818 0.86210 0.87333 0.88372 0.91442 Alpha virt. eigenvalues -- 0.91880 0.93481 0.93900 0.94613 0.95769 Alpha virt. eigenvalues -- 0.98027 1.00141 1.01264 1.03647 1.05764 Alpha virt. eigenvalues -- 1.07478 1.09374 1.10809 1.11189 1.12362 Alpha virt. eigenvalues -- 1.13451 1.14714 1.16250 1.16839 1.17582 Alpha virt. eigenvalues -- 1.19628 1.20145 1.21220 1.21757 1.24046 Alpha virt. eigenvalues -- 1.24788 1.26555 1.27861 1.29363 1.32025 Alpha virt. eigenvalues -- 1.32843 1.33433 1.38831 1.41471 1.43376 Alpha virt. eigenvalues -- 1.45326 1.46112 1.46821 1.47921 1.49470 Alpha virt. eigenvalues -- 1.53052 1.56425 1.57067 1.57101 1.60777 Alpha virt. eigenvalues -- 1.61365 1.66148 1.71360 1.72718 1.73519 Alpha virt. eigenvalues -- 1.75191 1.76387 1.77843 1.78028 1.80724 Alpha virt. eigenvalues -- 1.81269 1.83066 1.85495 1.86280 1.87372 Alpha virt. eigenvalues -- 1.90784 1.92066 1.93013 1.96421 2.03094 Alpha virt. eigenvalues -- 2.04188 2.06425 2.14019 2.14680 2.16268 Alpha virt. eigenvalues -- 2.17207 2.19320 2.20528 2.21980 2.22764 Alpha virt. eigenvalues -- 2.23461 2.25599 2.28715 2.31143 2.32385 Alpha virt. eigenvalues -- 2.32548 2.33031 2.35720 2.38390 2.39153 Alpha virt. eigenvalues -- 2.39781 2.41260 2.45671 2.47970 2.50215 Alpha virt. eigenvalues -- 2.50720 2.52687 2.57970 2.65275 2.67119 Alpha virt. eigenvalues -- 2.67466 2.68677 2.69252 2.70077 2.72407 Alpha virt. eigenvalues -- 2.75164 2.76604 2.77795 2.79811 2.81891 Alpha virt. eigenvalues -- 2.84174 2.86838 2.88094 2.90536 2.92257 Alpha virt. eigenvalues -- 2.97701 3.00159 3.11233 3.12583 3.16852 Alpha virt. eigenvalues -- 3.17984 3.19453 3.20772 3.21363 3.23058 Alpha virt. eigenvalues -- 3.25167 3.28854 3.30868 3.31988 3.32862 Alpha virt. eigenvalues -- 3.35903 3.36905 3.39155 3.40282 3.40750 Alpha virt. eigenvalues -- 3.41787 3.44039 3.45010 3.48108 3.49491 Alpha virt. eigenvalues -- 3.51401 3.53011 3.55731 3.56699 3.59520 Alpha virt. eigenvalues -- 3.62101 3.62718 3.64371 3.67186 3.68767 Alpha virt. eigenvalues -- 3.72555 3.74197 3.75369 3.78300 3.81991 Alpha virt. eigenvalues -- 3.90582 3.96499 3.96694 4.02720 4.07519 Alpha virt. eigenvalues -- 4.11577 4.16681 4.20896 4.21560 4.23788 Alpha virt. eigenvalues -- 4.23858 4.24133 4.25757 4.47449 4.51387 Alpha virt. eigenvalues -- 4.80631 5.01116 5.02632 5.09441 5.10132 Alpha virt. eigenvalues -- 5.16766 5.19661 5.32617 5.39318 5.47586 Alpha virt. eigenvalues -- 5.56887 5.73692 5.85484 6.13113 6.80126 Alpha virt. eigenvalues -- 6.93052 6.96992 7.02714 7.07925 7.14300 Alpha virt. eigenvalues -- 7.25819 7.29992 7.48227 7.53740 23.87615 Alpha virt. eigenvalues -- 23.93835 24.01104 24.03240 24.07023 24.09025 Alpha virt. eigenvalues -- 24.21437 35.57737 50.03315 50.06381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276788 0.125981 0.064644 -0.367015 -0.047369 0.000493 2 O 0.125981 8.420507 0.162511 -0.108040 0.040154 -0.000632 3 C 0.064644 0.162511 6.766540 -1.610089 -0.066063 -0.024441 4 C -0.367015 -0.108040 -1.610089 7.607036 0.164001 -0.136716 5 C -0.047369 0.040154 -0.066063 0.164001 5.513046 0.329447 6 N 0.000493 -0.000632 -0.024441 -0.136716 0.329447 6.474233 7 C 0.000626 0.000929 0.031382 -0.059887 -0.117427 0.337443 8 H -0.000012 0.000002 0.000616 0.007085 0.014127 -0.055191 9 H -0.000012 -0.000002 -0.000991 -0.006624 0.000389 -0.055936 10 H -0.000008 -0.000009 -0.003666 0.019019 -0.028116 -0.031926 11 C -0.005963 -0.001087 -0.117992 0.114021 -0.111641 0.334654 12 H 0.000180 -0.000150 0.004181 0.011209 -0.014200 -0.048565 13 H -0.000049 -0.000055 -0.004288 0.027454 -0.018772 -0.039704 14 H 0.000013 0.000022 0.003400 -0.005382 0.008000 -0.041865 15 H 0.002401 0.000630 0.016347 0.014823 0.379326 -0.078797 16 H 0.009547 0.009969 0.051988 0.372584 -0.092621 -0.008571 17 O -0.084172 -0.074883 0.389804 0.013467 -0.021207 0.004111 18 C 0.081082 -0.054282 0.076563 -0.014135 0.012639 -0.000211 19 H -0.057284 0.011468 0.004945 0.002831 -0.000010 0.000000 20 H -0.030219 -0.001361 -0.005122 -0.000722 -0.000762 0.000000 21 H -0.029487 -0.001340 -0.005470 0.001234 -0.000783 -0.000002 22 H 0.438010 -0.039112 -0.017946 0.013644 -0.003256 -0.000016 23 H 0.434793 -0.038710 -0.019329 0.019830 -0.005136 -0.000032 7 8 9 10 11 12 1 C 0.000626 -0.000012 -0.000012 -0.000008 -0.005963 0.000180 2 O 0.000929 0.000002 -0.000002 -0.000009 -0.001087 -0.000150 3 C 0.031382 0.000616 -0.000991 -0.003666 -0.117992 0.004181 4 C -0.059887 0.007085 -0.006624 0.019019 0.114021 0.011209 5 C -0.117427 0.014127 0.000389 -0.028116 -0.111641 -0.014200 6 N 0.337443 -0.055191 -0.055936 -0.031926 0.334654 -0.048565 7 C 4.949727 0.401467 0.433242 0.405983 -0.066246 0.003729 8 H 0.401467 0.550245 -0.019115 -0.032268 0.001426 -0.000266 9 H 0.433242 -0.019115 0.578370 -0.051937 -0.006267 0.001457 10 H 0.405983 -0.032268 -0.051937 0.585793 0.007115 -0.001325 11 C -0.066246 0.001426 -0.006267 0.007115 4.940318 0.414974 12 H 0.003729 -0.000266 0.001457 -0.001325 0.414974 0.559719 13 H -0.008648 -0.000687 -0.002352 0.007532 0.420401 -0.044452 14 H 0.010389 0.000717 0.005986 -0.003351 0.392649 -0.019334 15 H -0.015777 0.007593 0.000349 0.000095 0.003717 0.000026 16 H -0.000150 0.000065 0.000020 0.000031 -0.008794 -0.000893 17 O 0.002345 -0.000196 -0.000006 -0.000010 -0.002484 -0.000034 18 C -0.000077 -0.000003 0.000000 0.000000 0.000658 0.000029 19 H -0.000001 0.000000 0.000000 0.000000 0.000005 -0.000000 20 H -0.000001 0.000000 0.000000 -0.000000 -0.000006 0.000000 21 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000006 0.000000 0.000000 -0.000000 0.000021 0.000001 23 H -0.000059 -0.000000 -0.000000 0.000000 0.000065 -0.000001 13 14 15 16 17 18 1 C -0.000049 0.000013 0.002401 0.009547 -0.084172 0.081082 2 O -0.000055 0.000022 0.000630 0.009969 -0.074883 -0.054282 3 C -0.004288 0.003400 0.016347 0.051988 0.389804 0.076563 4 C 0.027454 -0.005382 0.014823 0.372584 0.013467 -0.014135 5 C -0.018772 0.008000 0.379326 -0.092621 -0.021207 0.012639 6 N -0.039704 -0.041865 -0.078797 -0.008571 0.004111 -0.000211 7 C -0.008648 0.010389 -0.015777 -0.000150 0.002345 -0.000077 8 H -0.000687 0.000717 0.007593 0.000065 -0.000196 -0.000003 9 H -0.002352 0.005986 0.000349 0.000020 -0.000006 0.000000 10 H 0.007532 -0.003351 0.000095 0.000031 -0.000010 0.000000 11 C 0.420401 0.392649 0.003717 -0.008794 -0.002484 0.000658 12 H -0.044452 -0.019334 0.000026 -0.000893 -0.000034 0.000029 13 H 0.567367 -0.034769 -0.000319 -0.000419 -0.000026 0.000030 14 H -0.034769 0.563547 -0.000146 0.000177 0.000008 -0.000004 15 H -0.000319 -0.000146 0.537091 0.007109 0.009634 -0.000189 16 H -0.000419 0.000177 0.007109 0.583570 0.003016 -0.001585 17 O -0.000026 0.000008 0.009634 0.003016 8.267882 0.006114 18 C 0.000030 -0.000004 -0.000189 -0.001585 0.006114 5.221533 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000488 0.415828 20 H -0.000000 0.000000 0.000000 -0.000001 -0.000190 0.416172 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000187 0.413690 22 H -0.000000 0.000000 0.000016 0.000033 -0.000291 -0.040097 23 H 0.000001 -0.000000 0.000003 0.000037 -0.000386 -0.040241 19 20 21 22 23 1 C -0.057284 -0.030219 -0.029487 0.438010 0.434793 2 O 0.011468 -0.001361 -0.001340 -0.039112 -0.038710 3 C 0.004945 -0.005122 -0.005470 -0.017946 -0.019329 4 C 0.002831 -0.000722 0.001234 0.013644 0.019830 5 C -0.000010 -0.000762 -0.000783 -0.003256 -0.005136 6 N 0.000000 0.000000 -0.000002 -0.000016 -0.000032 7 C -0.000001 -0.000001 -0.000002 -0.000006 -0.000059 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000005 -0.000006 -0.000000 0.000021 0.000065 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000016 0.000003 16 H -0.000001 -0.000001 -0.000000 0.000033 0.000037 17 O 0.000488 -0.000190 -0.000187 -0.000291 -0.000386 18 C 0.415828 0.416172 0.413690 -0.040097 -0.040241 19 H 0.562464 -0.028177 -0.028173 -0.003395 -0.003433 20 H -0.028177 0.564297 -0.033052 0.007149 -0.007852 21 H -0.028173 -0.033052 0.564401 -0.007804 0.007135 22 H -0.003395 0.007149 -0.007804 0.574809 -0.044790 23 H -0.003433 -0.007852 0.007135 -0.044790 0.575498 Mulliken charges: 1 1 C 0.187031 2 O -0.452511 3 C 0.302475 4 C -0.079626 5 C 0.066235 6 N 0.042223 7 C -0.308984 8 H 0.124397 9 H 0.123427 10 H 0.127050 11 C -0.309542 12 H 0.133714 13 H 0.131756 14 H 0.119944 15 H 0.116066 16 H 0.074889 17 O -0.512795 18 C -0.493514 19 H 0.122446 20 H 0.119846 21 H 0.119839 22 H 0.123030 23 H 0.122605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432666 2 O -0.452511 3 C 0.302475 4 C -0.004737 5 C 0.182301 6 N 0.042223 7 C 0.065890 11 C 0.075872 17 O -0.512795 18 C -0.131384 Electronic spatial extent (au): = 2576.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2968 Y= 1.9855 Z= 0.2720 Tot= 3.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9285 YY= -64.8686 ZZ= -63.0367 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0161 YY= -7.9240 ZZ= -6.0921 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5057 YYY= 9.0411 ZZZ= 0.6175 XYY= 15.0622 XXY= -3.6613 XXZ= 0.7689 XZZ= -4.3825 YZZ= -0.9264 YYZ= -0.3231 XYZ= -0.3275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2674.5836 YYYY= -422.6264 ZZZZ= -98.0721 XXXY= 23.0246 XXXZ= -5.0959 YYYX= -8.4070 YYYZ= -1.7508 ZZZX= 2.9455 ZZZY= 0.5487 XXYY= -549.8061 XXZZ= -511.3224 YYZZ= -83.3861 XXYZ= -4.0563 YYXZ= -2.6940 ZZXY= 2.3975 N-N= 5.249617782856D+02 E-N=-2.169997447684D+03 KE= 4.779595580975D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\21-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H13O2N ethyl (E)-3-(dime thylamino)acrylate C1\\0,1\C,-0.0010031227,0.02592947,-0.0232455884\O, -0.4721902847,1.3876957792,-0.0147987882\C,-1.8231378177,1.5496797072, 0.0611643566\C,-2.1798422347,2.9610989215,0.0565784482\C,-3.4890549493 ,3.3046279456,0.1131350665\N,-4.0177072844,4.5501192183,0.1728445211\C ,-5.4321110565,4.7531579591,-0.0917625313\H,-5.9744172133,3.8268970772 ,0.0929987376\H,-5.8316900445,5.5253492064,0.5695999312\H,-5.615209330 3,5.0592768576,-1.1296106727\C,-3.1558577597,5.7142048109,0.0901896736 \H,-2.319117513,5.6106384963,0.7827579174\H,-2.7527593704,5.8573491113 ,-0.9206455708\H,-3.7232827305,6.6023525046,0.3673419223\H,-4.21454901 18,2.4980918738,0.132956769\H,-1.377947672,3.6825213625,0.0015683092\O ,-2.5895475117,0.6065881435,0.1187528254\C,1.5104704922,0.0626033528,- 0.1062307008\H,1.9050678442,-0.9562079952,-0.1149667461\H,1.8407495166 ,0.5656680748,-1.0171314469\H,1.9371852908,0.5878205974,0.7504831237\H ,-0.3467212807,-0.473803393,0.8838708519\H,-0.4425339557,-0.4960780819 ,-0.8745554383\\Version=ES64L-G16RevC.01\State=1-A\HF=-479.9252454\RMS D=5.934e-09\RMSF=3.845e-06\Dipole=-0.3730351,1.4678809,-0.1011226\Quad rupole=3.0184593,1.5248276,-4.5432868,-8.1471881,0.3710024,0.2189787\P G=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 1 hours 57 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 26.1 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:13:43 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" ----------------------------------------------- C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0010031227,0.02592947,-0.0232455884 O,0,-0.4721902847,1.3876957792,-0.0147987882 C,0,-1.8231378177,1.5496797072,0.0611643566 C,0,-2.1798422347,2.9610989215,0.0565784482 C,0,-3.4890549493,3.3046279456,0.1131350665 N,0,-4.0177072844,4.5501192183,0.1728445211 C,0,-5.4321110565,4.7531579591,-0.0917625313 H,0,-5.9744172133,3.8268970772,0.0929987376 H,0,-5.8316900445,5.5253492064,0.5695999312 H,0,-5.6152093303,5.0592768576,-1.1296106727 C,0,-3.1558577597,5.7142048109,0.0901896736 H,0,-2.319117513,5.6106384963,0.7827579174 H,0,-2.7527593704,5.8573491113,-0.9206455708 H,0,-3.7232827305,6.6023525046,0.3673419223 H,0,-4.2145490118,2.4980918738,0.132956769 H,0,-1.377947672,3.6825213625,0.0015683092 O,0,-2.5895475117,0.6065881435,0.1187528254 C,0,1.5104704922,0.0626033528,-0.1062307008 H,0,1.9050678442,-0.9562079952,-0.1149667461 H,0,1.8407495166,0.5656680748,-1.0171314469 H,0,1.9371852908,0.5878205974,0.7504831237 H,0,-0.3467212807,-0.473803393,0.8838708519 H,0,-0.4425339557,-0.4960780819,-0.8745554383 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.5142 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3627 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4558 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.2166 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3547 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0801 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3544 calculate D2E/DX2 analytically ! ! R11 R(5,15) 1.085 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4532 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4508 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0924 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0976 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0898 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(18,21) 1.0917 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 107.6878 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 108.9125 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 108.9136 calculate D2E/DX2 analytically ! ! A4 A(18,1,22) 111.8814 calculate D2E/DX2 analytically ! ! A5 A(18,1,23) 111.8702 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.5123 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9006 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.9755 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 122.344 calculate D2E/DX2 analytically ! ! A10 A(4,3,17) 126.6801 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.8495 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 117.7639 calculate D2E/DX2 analytically ! ! A13 A(5,4,16) 123.3855 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 127.7532 calculate D2E/DX2 analytically ! ! A15 A(4,5,15) 117.2879 calculate D2E/DX2 analytically ! ! A16 A(6,5,15) 114.9477 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 120.0248 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.2319 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.1116 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 109.5678 calculate D2E/DX2 analytically ! ! A21 A(6,7,9) 110.1538 calculate D2E/DX2 analytically ! ! A22 A(6,7,10) 111.9354 calculate D2E/DX2 analytically ! ! A23 A(8,7,9) 108.4414 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 108.3357 calculate D2E/DX2 analytically ! ! A25 A(9,7,10) 108.3213 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 110.0749 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 112.0417 calculate D2E/DX2 analytically ! ! A28 A(6,11,14) 109.2768 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.3789 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 108.3746 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 108.6115 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 109.7771 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 111.0307 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.0265 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 108.285 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 108.2829 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.3497 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) -179.8011 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,3) -58.283 calculate D2E/DX2 analytically ! ! D3 D(23,1,2,3) 58.6939 calculate D2E/DX2 analytically ! ! D4 D(2,1,18,19) -179.9934 calculate D2E/DX2 analytically ! ! D5 D(2,1,18,20) -60.2938 calculate D2E/DX2 analytically ! ! D6 D(2,1,18,21) 60.3124 calculate D2E/DX2 analytically ! ! D7 D(22,1,18,19) 60.3568 calculate D2E/DX2 analytically ! ! D8 D(22,1,18,20) -179.9437 calculate D2E/DX2 analytically ! ! D9 D(22,1,18,21) -59.3375 calculate D2E/DX2 analytically ! ! D10 D(23,1,18,19) -60.3489 calculate D2E/DX2 analytically ! ! D11 D(23,1,18,20) 59.3507 calculate D2E/DX2 analytically ! ! D12 D(23,1,18,21) 179.9569 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.7594 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,17) 0.0102 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 179.3396 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,16) -0.2873 calculate D2E/DX2 analytically ! ! D17 D(17,3,4,5) -0.4176 calculate D2E/DX2 analytically ! ! D18 D(17,3,4,16) 179.9555 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 177.1309 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,15) -1.5815 calculate D2E/DX2 analytically ! ! D21 D(16,4,5,6) -3.2644 calculate D2E/DX2 analytically ! ! D22 D(16,4,5,15) 178.0232 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 165.2781 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 4.1924 calculate D2E/DX2 analytically ! ! D25 D(15,5,6,7) -15.984 calculate D2E/DX2 analytically ! ! D26 D(15,5,6,11) -177.0697 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 23.5515 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,9) 142.7656 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,10) -96.6517 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,8) -174.7875 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,9) -55.5734 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,10) 65.0093 calculate D2E/DX2 analytically ! ! D33 D(5,6,11,12) -49.0865 calculate D2E/DX2 analytically ! ! D34 D(5,6,11,13) 71.5858 calculate D2E/DX2 analytically ! ! D35 D(5,6,11,14) -167.9921 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,12) 149.2924 calculate D2E/DX2 analytically ! ! D37 D(7,6,11,13) -90.0353 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,14) 30.3868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001003 0.025929 -0.023246 2 8 0 -0.472190 1.387696 -0.014799 3 6 0 -1.823138 1.549680 0.061164 4 6 0 -2.179842 2.961099 0.056578 5 6 0 -3.489055 3.304628 0.113135 6 7 0 -4.017707 4.550119 0.172845 7 6 0 -5.432111 4.753158 -0.091763 8 1 0 -5.974417 3.826897 0.092999 9 1 0 -5.831690 5.525349 0.569600 10 1 0 -5.615209 5.059277 -1.129611 11 6 0 -3.155858 5.714205 0.090190 12 1 0 -2.319118 5.610638 0.782758 13 1 0 -2.752759 5.857349 -0.920646 14 1 0 -3.723283 6.602353 0.367342 15 1 0 -4.214549 2.498092 0.132957 16 1 0 -1.377948 3.682521 0.001568 17 8 0 -2.589548 0.606588 0.118753 18 6 0 1.510470 0.062603 -0.106231 19 1 0 1.905068 -0.956208 -0.114967 20 1 0 1.840750 0.565668 -1.017131 21 1 0 1.937185 0.587821 0.750483 22 1 0 -0.346721 -0.473803 0.883871 23 1 0 -0.442534 -0.496078 -0.874555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441005 0.000000 3 C 2.376787 1.362743 0.000000 4 C 3.656355 2.323094 1.455803 0.000000 5 C 4.789047 3.576656 2.420294 1.354714 0.000000 6 N 6.053153 4.754663 3.719038 2.432335 1.354359 7 C 7.200578 5.994420 4.828079 3.716279 2.432219 8 H 7.081140 6.019620 4.734961 3.892266 2.539724 9 H 8.036914 6.796024 5.668593 4.491610 3.260046 10 H 7.620888 6.416694 5.302360 4.196563 3.023862 11 C 6.505571 5.092325 4.372671 2.921186 2.432613 12 H 6.100186 4.677658 4.154284 2.750781 2.671111 13 H 6.510218 5.098956 4.514882 3.109898 2.850828 14 H 7.566853 6.156970 5.406829 3.967053 3.315791 15 H 4.887735 3.906413 2.573614 2.088119 1.085005 16 H 3.907334 2.467162 2.179624 1.080052 2.147562 17 O 2.656669 2.260789 1.216603 2.390700 2.844040 18 C 1.514194 2.386456 3.654088 4.695337 5.962726 19 H 2.146186 3.339951 4.495555 5.662262 6.877740 20 H 2.161291 2.651432 3.943992 4.801677 6.098050 21 H 2.161239 2.651518 3.942127 4.802486 6.101749 22 H 1.091840 2.070876 2.636501 3.980364 4.974418 23 H 1.091865 2.070909 2.639463 3.979613 4.970130 6 7 8 9 10 6 N 0.000000 7 C 1.453196 0.000000 8 H 2.087616 1.089124 0.000000 9 H 2.097385 1.092402 1.769819 0.000000 10 H 2.123121 1.097435 1.772728 1.775219 0.000000 11 C 1.450762 2.477508 3.392081 2.724992 2.822278 12 H 2.093299 3.345263 4.125375 3.520068 3.850373 13 H 2.122419 3.014168 3.940722 3.436695 2.978960 14 H 2.082349 2.559373 3.584135 2.376179 2.863797 15 H 2.061833 2.572602 2.205551 3.459782 3.180502 16 H 2.783953 4.194188 4.599645 4.853297 4.596674 17 O 4.194521 5.031752 4.672087 5.908381 5.526253 18 C 7.125758 8.378601 8.380522 9.176364 8.762954 19 H 8.092079 9.296859 9.219958 10.116157 9.683498 20 H 7.184247 8.443097 8.540775 9.272674 8.706118 21 H 7.175947 8.506817 8.574226 9.206918 8.975931 22 H 6.262707 7.357593 7.126883 8.134708 7.901016 23 H 6.272401 7.284444 7.087031 8.208908 7.594972 11 12 13 14 15 11 C 0.000000 12 H 1.091105 0.000000 13 H 1.097619 1.774963 0.000000 14 H 1.089766 1.768544 1.776473 0.000000 15 H 3.386154 3.701736 3.812023 4.140197 0.000000 16 H 2.701214 2.283351 2.733214 3.762951 3.076759 17 O 5.138995 5.055151 5.355136 6.107073 2.493716 18 C 7.331698 6.799760 7.239992 8.389563 6.226127 19 H 8.375528 7.859588 8.292710 9.436249 7.031598 20 H 7.259454 6.782022 7.007961 8.325670 6.459381 21 H 7.256369 6.583757 7.249564 8.268149 6.471036 22 H 6.841975 6.396953 7.009193 7.857477 4.935192 23 H 6.845471 6.600018 6.760570 7.917913 4.920186 16 17 18 19 20 16 H 0.000000 17 O 3.308031 0.000000 18 C 4.632320 4.142063 0.000000 19 H 5.684152 4.764297 1.092593 0.000000 20 H 4.594838 4.573777 1.091741 1.770352 0.000000 21 H 4.596537 4.570639 1.091740 1.770327 1.770382 22 H 4.372290 2.604404 2.171910 2.510168 3.078854 23 H 4.370730 2.610019 2.171791 2.509966 2.522106 21 22 23 21 H 0.000000 22 H 2.522116 0.000000 23 H 3.078742 1.761176 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.269887 -0.259171 0.016640 2 8 0 -1.976561 0.376285 0.015696 3 6 0 -0.902275 -0.460401 -0.038450 4 6 0 0.344553 0.291050 -0.028216 5 6 0 1.516778 -0.387097 -0.063646 6 7 0 2.769647 0.124742 -0.114909 7 6 0 3.914010 -0.723558 0.172492 8 1 0 3.649207 -1.765253 -0.003412 9 1 0 4.748907 -0.463908 -0.482391 10 1 0 4.247683 -0.623151 1.213138 11 6 0 2.976103 1.559098 -0.046278 12 1 0 2.316883 2.066568 -0.752262 13 1 0 2.779065 1.956039 0.957904 14 1 0 4.007439 1.787358 -0.314300 15 1 0 1.464465 -1.470810 -0.071683 16 1 0 0.282293 1.368487 0.013778 17 8 0 -1.021227 -1.670333 -0.083577 18 6 0 -4.318409 0.831680 0.075199 19 1 0 -5.315924 0.385904 0.077641 20 1 0 -4.209229 1.431860 0.980606 21 1 0 -4.241941 1.495273 -0.788337 22 1 0 -3.365800 -0.867808 -0.884734 23 1 0 -3.333511 -0.930974 0.875012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9031557 0.4822786 0.4346325 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 524.9617782856 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 4.38D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385208/Gau-327996.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.925245392 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 348 NOA= 39 NOB= 39 NVA= 309 NVB= 309 **** Warning!!: The largest alpha MO coefficient is 0.10289298D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1868988247. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 1.56D+02 9.84D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 2.88D+01 1.52D+00. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 3.75D-01 8.45D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 1.47D-03 5.98D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 3.41D-06 2.01D-04. 52 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 5.37D-09 6.33D-06. 14 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 6.52D-12 3.75D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 8.83D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 112.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14573 -19.08185 -14.35805 -10.27724 -10.21791 Alpha occ. eigenvalues -- -10.21776 -10.21448 -10.21358 -10.15952 -10.15491 Alpha occ. eigenvalues -- -1.08197 -0.99427 -0.97292 -0.78920 -0.76175 Alpha occ. eigenvalues -- -0.74513 -0.69737 -0.63593 -0.58194 -0.55022 Alpha occ. eigenvalues -- -0.53081 -0.49471 -0.48685 -0.47972 -0.46867 Alpha occ. eigenvalues -- -0.44851 -0.42392 -0.42060 -0.41092 -0.40502 Alpha occ. eigenvalues -- -0.39738 -0.38445 -0.38096 -0.35675 -0.34145 Alpha occ. eigenvalues -- -0.32527 -0.28731 -0.26130 -0.21495 Alpha virt. eigenvalues -- -0.02267 -0.00644 0.01322 0.01716 0.03081 Alpha virt. eigenvalues -- 0.03285 0.03679 0.04246 0.04670 0.04989 Alpha virt. eigenvalues -- 0.05799 0.05985 0.07633 0.07938 0.08447 Alpha virt. eigenvalues -- 0.08637 0.08849 0.10005 0.10197 0.10881 Alpha virt. eigenvalues -- 0.11584 0.12201 0.12837 0.13592 0.14053 Alpha virt. eigenvalues -- 0.15585 0.15815 0.16668 0.17078 0.17896 Alpha virt. eigenvalues -- 0.18270 0.18753 0.19766 0.20660 0.20698 Alpha virt. eigenvalues -- 0.21077 0.21472 0.21691 0.21914 0.23073 Alpha virt. eigenvalues -- 0.23676 0.24040 0.24436 0.24521 0.25500 Alpha virt. eigenvalues -- 0.26185 0.26754 0.28075 0.28673 0.29121 Alpha virt. eigenvalues -- 0.29756 0.30363 0.31187 0.31341 0.31784 Alpha virt. eigenvalues -- 0.32869 0.35022 0.36027 0.37160 0.38389 Alpha virt. eigenvalues -- 0.39301 0.40463 0.40968 0.41943 0.42813 Alpha virt. eigenvalues -- 0.45348 0.45451 0.47117 0.48012 0.49242 Alpha virt. eigenvalues -- 0.50138 0.50551 0.52413 0.53302 0.54909 Alpha virt. eigenvalues -- 0.56076 0.56417 0.57085 0.57951 0.58044 Alpha virt. eigenvalues -- 0.58878 0.59882 0.60602 0.61484 0.62484 Alpha virt. eigenvalues -- 0.63016 0.64308 0.64753 0.65475 0.65922 Alpha virt. eigenvalues -- 0.67493 0.68035 0.69573 0.70487 0.70762 Alpha virt. eigenvalues -- 0.71823 0.73489 0.73894 0.74999 0.75256 Alpha virt. eigenvalues -- 0.77585 0.78115 0.79193 0.81920 0.83883 Alpha virt. eigenvalues -- 0.84818 0.86210 0.87333 0.88372 0.91442 Alpha virt. eigenvalues -- 0.91880 0.93481 0.93900 0.94613 0.95769 Alpha virt. eigenvalues -- 0.98027 1.00141 1.01264 1.03647 1.05764 Alpha virt. eigenvalues -- 1.07478 1.09374 1.10809 1.11189 1.12362 Alpha virt. eigenvalues -- 1.13451 1.14714 1.16250 1.16839 1.17582 Alpha virt. eigenvalues -- 1.19628 1.20145 1.21220 1.21757 1.24046 Alpha virt. eigenvalues -- 1.24788 1.26555 1.27861 1.29363 1.32025 Alpha virt. eigenvalues -- 1.32843 1.33433 1.38831 1.41471 1.43376 Alpha virt. eigenvalues -- 1.45326 1.46112 1.46821 1.47921 1.49470 Alpha virt. eigenvalues -- 1.53052 1.56425 1.57067 1.57101 1.60777 Alpha virt. eigenvalues -- 1.61365 1.66148 1.71360 1.72718 1.73519 Alpha virt. eigenvalues -- 1.75191 1.76387 1.77843 1.78028 1.80724 Alpha virt. eigenvalues -- 1.81269 1.83066 1.85495 1.86280 1.87372 Alpha virt. eigenvalues -- 1.90784 1.92066 1.93013 1.96421 2.03094 Alpha virt. eigenvalues -- 2.04188 2.06425 2.14019 2.14680 2.16268 Alpha virt. eigenvalues -- 2.17207 2.19320 2.20528 2.21980 2.22764 Alpha virt. eigenvalues -- 2.23461 2.25599 2.28715 2.31143 2.32385 Alpha virt. eigenvalues -- 2.32548 2.33031 2.35720 2.38390 2.39153 Alpha virt. eigenvalues -- 2.39781 2.41260 2.45671 2.47970 2.50215 Alpha virt. eigenvalues -- 2.50720 2.52687 2.57970 2.65275 2.67119 Alpha virt. eigenvalues -- 2.67466 2.68677 2.69252 2.70077 2.72407 Alpha virt. eigenvalues -- 2.75164 2.76604 2.77795 2.79811 2.81891 Alpha virt. eigenvalues -- 2.84174 2.86838 2.88094 2.90536 2.92257 Alpha virt. eigenvalues -- 2.97701 3.00159 3.11233 3.12583 3.16852 Alpha virt. eigenvalues -- 3.17984 3.19453 3.20772 3.21363 3.23058 Alpha virt. eigenvalues -- 3.25167 3.28854 3.30868 3.31988 3.32862 Alpha virt. eigenvalues -- 3.35903 3.36905 3.39155 3.40282 3.40750 Alpha virt. eigenvalues -- 3.41787 3.44039 3.45010 3.48108 3.49491 Alpha virt. eigenvalues -- 3.51401 3.53011 3.55731 3.56699 3.59520 Alpha virt. eigenvalues -- 3.62101 3.62718 3.64371 3.67186 3.68767 Alpha virt. eigenvalues -- 3.72555 3.74197 3.75369 3.78300 3.81991 Alpha virt. eigenvalues -- 3.90582 3.96499 3.96694 4.02720 4.07519 Alpha virt. eigenvalues -- 4.11577 4.16681 4.20896 4.21560 4.23788 Alpha virt. eigenvalues -- 4.23858 4.24133 4.25757 4.47449 4.51387 Alpha virt. eigenvalues -- 4.80631 5.01116 5.02632 5.09441 5.10132 Alpha virt. eigenvalues -- 5.16766 5.19661 5.32617 5.39318 5.47586 Alpha virt. eigenvalues -- 5.56887 5.73692 5.85484 6.13113 6.80126 Alpha virt. eigenvalues -- 6.93052 6.96992 7.02714 7.07925 7.14300 Alpha virt. eigenvalues -- 7.25819 7.29992 7.48227 7.53740 23.87615 Alpha virt. eigenvalues -- 23.93835 24.01104 24.03240 24.07023 24.09025 Alpha virt. eigenvalues -- 24.21437 35.57737 50.03315 50.06381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276788 0.125981 0.064644 -0.367015 -0.047369 0.000493 2 O 0.125981 8.420507 0.162511 -0.108040 0.040154 -0.000632 3 C 0.064644 0.162511 6.766541 -1.610089 -0.066063 -0.024441 4 C -0.367015 -0.108040 -1.610089 7.607036 0.164001 -0.136716 5 C -0.047369 0.040154 -0.066063 0.164001 5.513046 0.329447 6 N 0.000493 -0.000632 -0.024441 -0.136716 0.329447 6.474233 7 C 0.000626 0.000929 0.031382 -0.059887 -0.117427 0.337443 8 H -0.000012 0.000002 0.000616 0.007085 0.014127 -0.055191 9 H -0.000012 -0.000002 -0.000991 -0.006624 0.000389 -0.055936 10 H -0.000008 -0.000009 -0.003666 0.019019 -0.028116 -0.031926 11 C -0.005963 -0.001087 -0.117992 0.114021 -0.111641 0.334654 12 H 0.000180 -0.000150 0.004181 0.011209 -0.014200 -0.048565 13 H -0.000049 -0.000055 -0.004288 0.027454 -0.018772 -0.039704 14 H 0.000013 0.000022 0.003400 -0.005382 0.008000 -0.041865 15 H 0.002401 0.000630 0.016347 0.014823 0.379326 -0.078797 16 H 0.009547 0.009969 0.051988 0.372584 -0.092621 -0.008571 17 O -0.084172 -0.074883 0.389804 0.013467 -0.021207 0.004111 18 C 0.081082 -0.054282 0.076563 -0.014135 0.012639 -0.000211 19 H -0.057284 0.011468 0.004945 0.002831 -0.000010 0.000000 20 H -0.030219 -0.001361 -0.005122 -0.000722 -0.000762 0.000000 21 H -0.029487 -0.001340 -0.005470 0.001234 -0.000783 -0.000002 22 H 0.438010 -0.039112 -0.017946 0.013644 -0.003256 -0.000016 23 H 0.434793 -0.038710 -0.019329 0.019830 -0.005136 -0.000032 7 8 9 10 11 12 1 C 0.000626 -0.000012 -0.000012 -0.000008 -0.005963 0.000180 2 O 0.000929 0.000002 -0.000002 -0.000009 -0.001087 -0.000150 3 C 0.031382 0.000616 -0.000991 -0.003666 -0.117992 0.004181 4 C -0.059887 0.007085 -0.006624 0.019019 0.114021 0.011209 5 C -0.117427 0.014127 0.000389 -0.028116 -0.111641 -0.014200 6 N 0.337443 -0.055191 -0.055936 -0.031926 0.334654 -0.048565 7 C 4.949727 0.401467 0.433242 0.405983 -0.066246 0.003729 8 H 0.401467 0.550245 -0.019115 -0.032268 0.001426 -0.000266 9 H 0.433242 -0.019115 0.578370 -0.051937 -0.006267 0.001457 10 H 0.405983 -0.032268 -0.051937 0.585793 0.007115 -0.001325 11 C -0.066246 0.001426 -0.006267 0.007115 4.940318 0.414974 12 H 0.003729 -0.000266 0.001457 -0.001325 0.414974 0.559719 13 H -0.008648 -0.000687 -0.002352 0.007532 0.420401 -0.044452 14 H 0.010389 0.000717 0.005986 -0.003351 0.392649 -0.019334 15 H -0.015777 0.007593 0.000349 0.000095 0.003717 0.000026 16 H -0.000150 0.000065 0.000020 0.000031 -0.008794 -0.000893 17 O 0.002345 -0.000196 -0.000006 -0.000010 -0.002484 -0.000034 18 C -0.000077 -0.000003 0.000000 0.000000 0.000658 0.000029 19 H -0.000001 0.000000 0.000000 0.000000 0.000005 -0.000000 20 H -0.000001 0.000000 0.000000 -0.000000 -0.000006 0.000000 21 H -0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000006 0.000000 0.000000 -0.000000 0.000021 0.000001 23 H -0.000059 -0.000000 -0.000000 0.000000 0.000065 -0.000001 13 14 15 16 17 18 1 C -0.000049 0.000013 0.002401 0.009547 -0.084172 0.081082 2 O -0.000055 0.000022 0.000630 0.009969 -0.074883 -0.054282 3 C -0.004288 0.003400 0.016347 0.051988 0.389804 0.076563 4 C 0.027454 -0.005382 0.014823 0.372584 0.013467 -0.014135 5 C -0.018772 0.008000 0.379326 -0.092621 -0.021207 0.012639 6 N -0.039704 -0.041865 -0.078797 -0.008571 0.004111 -0.000211 7 C -0.008648 0.010389 -0.015777 -0.000150 0.002345 -0.000077 8 H -0.000687 0.000717 0.007593 0.000065 -0.000196 -0.000003 9 H -0.002352 0.005986 0.000349 0.000020 -0.000006 0.000000 10 H 0.007532 -0.003351 0.000095 0.000031 -0.000010 0.000000 11 C 0.420401 0.392649 0.003717 -0.008794 -0.002484 0.000658 12 H -0.044452 -0.019334 0.000026 -0.000893 -0.000034 0.000029 13 H 0.567368 -0.034769 -0.000319 -0.000419 -0.000026 0.000030 14 H -0.034769 0.563547 -0.000146 0.000177 0.000008 -0.000004 15 H -0.000319 -0.000146 0.537091 0.007109 0.009634 -0.000189 16 H -0.000419 0.000177 0.007109 0.583570 0.003016 -0.001585 17 O -0.000026 0.000008 0.009634 0.003016 8.267882 0.006114 18 C 0.000030 -0.000004 -0.000189 -0.001585 0.006114 5.221533 19 H -0.000000 -0.000000 -0.000000 -0.000001 0.000488 0.415828 20 H -0.000000 0.000000 0.000000 -0.000001 -0.000190 0.416172 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000187 0.413690 22 H -0.000000 0.000000 0.000016 0.000033 -0.000291 -0.040097 23 H 0.000001 -0.000000 0.000003 0.000037 -0.000386 -0.040241 19 20 21 22 23 1 C -0.057284 -0.030219 -0.029487 0.438010 0.434793 2 O 0.011468 -0.001361 -0.001340 -0.039112 -0.038710 3 C 0.004945 -0.005122 -0.005470 -0.017946 -0.019329 4 C 0.002831 -0.000722 0.001234 0.013644 0.019830 5 C -0.000010 -0.000762 -0.000783 -0.003256 -0.005136 6 N 0.000000 0.000000 -0.000002 -0.000016 -0.000032 7 C -0.000001 -0.000001 -0.000002 -0.000006 -0.000059 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C 0.000005 -0.000006 -0.000000 0.000021 0.000065 12 H -0.000000 0.000000 -0.000000 0.000001 -0.000001 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 0.000000 0.000000 0.000016 0.000003 16 H -0.000001 -0.000001 -0.000000 0.000033 0.000037 17 O 0.000488 -0.000190 -0.000187 -0.000291 -0.000386 18 C 0.415828 0.416172 0.413690 -0.040097 -0.040241 19 H 0.562464 -0.028177 -0.028173 -0.003395 -0.003433 20 H -0.028177 0.564297 -0.033052 0.007149 -0.007852 21 H -0.028173 -0.033052 0.564401 -0.007804 0.007135 22 H -0.003395 0.007149 -0.007804 0.574809 -0.044790 23 H -0.003433 -0.007852 0.007135 -0.044790 0.575498 Mulliken charges: 1 1 C 0.187031 2 O -0.452511 3 C 0.302475 4 C -0.079626 5 C 0.066235 6 N 0.042223 7 C -0.308984 8 H 0.124397 9 H 0.123427 10 H 0.127050 11 C -0.309542 12 H 0.133714 13 H 0.131756 14 H 0.119944 15 H 0.116066 16 H 0.074889 17 O -0.512795 18 C -0.493514 19 H 0.122446 20 H 0.119846 21 H 0.119839 22 H 0.123030 23 H 0.122605 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.432666 2 O -0.452511 3 C 0.302475 4 C -0.004737 5 C 0.182301 6 N 0.042223 7 C 0.065890 11 C 0.075872 17 O -0.512795 18 C -0.131384 APT charges: 1 1 C 0.585010 2 O -1.038727 3 C 1.546917 4 C -0.742776 5 C 0.769894 6 N -0.895917 7 C 0.415517 8 H 0.008687 9 H -0.037336 10 H -0.078889 11 C 0.311554 12 H 0.003366 13 H -0.043064 14 H -0.001548 15 H 0.072768 16 H 0.055180 17 O -0.837202 18 C 0.046444 19 H -0.020257 20 H -0.008675 21 H -0.008636 22 H -0.050756 23 H -0.051555 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.482700 2 O -1.038727 3 C 1.546917 4 C -0.687596 5 C 0.842661 6 N -0.895917 7 C 0.307979 11 C 0.270308 17 O -0.837202 18 C 0.008877 Electronic spatial extent (au): = 2576.6347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2968 Y= 1.9855 Z= 0.2720 Tot= 3.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9285 YY= -64.8686 ZZ= -63.0367 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0161 YY= -7.9240 ZZ= -6.0921 XY= -0.8973 XZ= 0.3871 YZ= -0.5500 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5056 YYY= 9.0411 ZZZ= 0.6175 XYY= 15.0622 XXY= -3.6613 XXZ= 0.7689 XZZ= -4.3825 YZZ= -0.9264 YYZ= -0.3231 XYZ= -0.3275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2674.5837 YYYY= -422.6264 ZZZZ= -98.0721 XXXY= 23.0246 XXXZ= -5.0958 YYYX= -8.4071 YYYZ= -1.7508 ZZZX= 2.9455 ZZZY= 0.5487 XXYY= -549.8062 XXZZ= -511.3224 YYZZ= -83.3861 XXYZ= -4.0563 YYXZ= -2.6940 ZZXY= 2.3975 N-N= 5.249617782856D+02 E-N=-2.169997444912D+03 KE= 4.779595568502D+02 Exact polarizability: 165.105 0.798 97.548 1.706 0.580 75.112 Approx polarizability: 198.938 0.644 144.878 0.655 1.181 112.128 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.1222 0.0002 0.0004 0.0007 1.4037 5.5973 Low frequencies --- 41.2191 73.5176 86.9997 Diagonal vibrational polarizability: 62.5116886 12.9887264 45.6286446 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 41.2173 73.5170 86.9992 Red. masses -- 2.8499 2.5612 3.5019 Frc consts -- 0.0029 0.0082 0.0156 IR Inten -- 1.5120 4.0369 1.6216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 -0.01 0.23 -0.02 0.07 -0.04 2 8 0.00 0.00 -0.09 0.01 -0.01 0.10 0.04 -0.06 0.08 3 6 0.00 0.00 -0.10 0.00 -0.00 -0.06 -0.01 -0.12 0.02 4 6 0.00 -0.00 -0.11 0.00 -0.01 -0.07 0.01 -0.15 0.07 5 6 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.03 -0.10 0.03 6 7 0.01 -0.01 0.02 0.01 -0.00 -0.04 -0.01 0.02 0.00 7 6 -0.02 0.02 0.23 -0.02 0.01 0.13 0.08 0.15 0.00 8 1 0.00 0.00 0.29 0.02 0.01 0.06 0.19 0.12 0.05 9 1 0.05 -0.04 0.29 0.07 0.04 0.26 0.04 0.22 -0.03 10 1 -0.14 0.12 0.25 -0.19 -0.01 0.18 0.10 0.23 -0.01 11 6 0.00 -0.01 -0.10 -0.01 -0.00 -0.00 -0.17 0.04 -0.06 12 1 0.03 -0.07 -0.18 0.01 0.01 -0.01 -0.18 -0.06 -0.13 13 1 -0.05 0.09 -0.15 -0.03 -0.02 0.00 -0.28 0.08 -0.10 14 1 0.01 -0.03 -0.07 -0.00 0.01 0.02 -0.18 0.14 0.00 15 1 0.00 -0.01 0.08 0.01 -0.00 -0.09 0.12 -0.10 0.02 16 1 0.00 0.00 -0.18 0.00 -0.01 -0.03 -0.01 -0.15 0.10 17 8 -0.00 0.00 -0.08 -0.00 0.00 -0.16 -0.07 -0.11 -0.07 18 6 0.01 -0.00 0.25 0.01 0.01 -0.08 0.11 0.20 -0.02 19 1 0.01 -0.00 0.29 0.01 0.01 0.05 0.05 0.33 -0.13 20 1 0.11 -0.15 0.33 0.01 0.28 -0.26 0.13 0.10 0.04 21 1 -0.09 0.13 0.34 0.01 -0.24 -0.28 0.26 0.27 0.05 22 1 -0.10 0.14 -0.12 0.03 -0.25 0.39 -0.03 0.16 -0.10 23 1 0.10 -0.12 -0.13 -0.01 0.22 0.41 -0.14 0.01 -0.10 4 5 6 A A A Frequencies -- 90.8100 118.4951 149.7372 Red. masses -- 3.0583 1.8012 1.2440 Frc consts -- 0.0149 0.0149 0.0164 IR Inten -- 0.4886 7.7864 0.8101 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 -0.00 -0.00 0.06 -0.02 0.00 0.02 2 8 -0.01 0.01 0.20 -0.01 0.01 -0.05 -0.01 -0.03 -0.07 3 6 -0.00 0.04 0.05 -0.00 0.01 -0.06 -0.01 -0.03 -0.02 4 6 -0.00 0.04 0.14 -0.00 0.00 -0.02 -0.02 -0.02 0.03 5 6 -0.01 0.02 0.09 -0.00 -0.01 0.09 -0.00 0.02 0.02 6 7 0.00 -0.02 0.02 -0.01 -0.01 0.17 -0.00 0.02 0.01 7 6 -0.01 -0.03 0.04 0.05 -0.00 -0.08 0.00 0.02 0.00 8 1 -0.07 -0.04 0.19 -0.08 -0.03 0.27 -0.01 0.02 0.06 9 1 -0.05 -0.15 -0.05 -0.18 -0.21 -0.45 -0.02 -0.01 -0.04 10 1 0.06 0.09 0.00 0.44 0.22 -0.23 0.04 0.07 -0.02 11 6 0.07 -0.02 -0.19 -0.01 0.00 -0.02 0.05 0.01 0.01 12 1 -0.06 -0.09 -0.12 0.10 -0.09 -0.19 -0.30 0.06 0.38 13 1 0.30 0.11 -0.20 -0.16 0.15 -0.11 0.59 -0.05 0.14 14 1 0.02 -0.09 -0.44 0.03 -0.05 0.11 -0.08 0.01 -0.52 15 1 -0.04 0.03 0.10 -0.01 -0.01 0.14 0.02 0.01 0.01 16 1 0.01 0.04 0.19 0.00 0.00 -0.06 -0.05 -0.02 0.07 17 8 0.01 0.05 -0.16 -0.01 0.01 -0.08 -0.01 -0.03 -0.01 18 6 -0.05 -0.07 -0.06 -0.01 -0.01 0.01 0.02 0.04 0.01 19 1 -0.03 -0.10 -0.29 -0.00 -0.02 0.15 -0.00 0.08 0.14 20 1 -0.22 -0.21 0.06 0.06 0.11 -0.07 0.12 0.11 -0.05 21 1 0.07 0.08 0.06 -0.09 -0.11 -0.07 -0.03 -0.03 -0.05 22 1 0.15 0.11 -0.17 -0.04 -0.09 0.13 -0.08 -0.04 0.05 23 1 -0.10 -0.15 -0.18 0.05 0.08 0.13 0.00 0.05 0.06 7 8 9 A A A Frequencies -- 185.7631 208.5869 228.9753 Red. masses -- 1.6088 2.7743 1.9454 Frc consts -- 0.0327 0.0711 0.0601 IR Inten -- 0.1500 2.2047 6.8572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.06 0.05 -0.01 -0.01 -0.03 -0.04 2 8 -0.01 -0.03 0.09 0.03 0.13 -0.03 -0.00 -0.04 -0.04 3 6 -0.00 -0.02 -0.00 -0.01 0.06 0.02 0.02 -0.00 0.04 4 6 -0.02 0.01 -0.14 0.06 -0.07 0.07 -0.01 0.04 0.17 5 6 -0.01 0.02 -0.09 0.04 -0.11 -0.05 -0.03 0.03 -0.03 6 7 -0.00 0.01 -0.03 0.03 -0.06 -0.10 -0.02 0.00 -0.12 7 6 -0.02 0.01 0.03 0.10 0.08 0.04 -0.08 -0.02 0.03 8 1 -0.15 -0.03 0.51 0.15 0.01 0.36 -0.19 -0.04 0.36 9 1 -0.12 -0.33 -0.24 0.04 -0.05 -0.09 -0.09 -0.29 -0.09 10 1 0.21 0.40 -0.08 0.16 0.40 -0.01 -0.02 0.25 -0.01 11 6 0.04 0.00 0.07 -0.08 -0.05 0.04 -0.01 -0.00 -0.00 12 1 0.02 0.09 0.15 -0.20 -0.02 0.18 0.13 0.05 -0.10 13 1 0.10 -0.09 0.12 0.00 -0.19 0.11 -0.20 -0.06 -0.01 14 1 0.03 -0.00 0.04 -0.13 0.06 -0.05 0.04 -0.01 0.22 15 1 -0.01 0.02 -0.06 0.06 -0.11 -0.13 -0.06 0.04 -0.16 16 1 -0.03 0.01 -0.18 0.14 -0.07 0.15 -0.02 0.04 0.29 17 8 0.01 -0.02 0.04 -0.12 0.07 0.00 0.08 -0.01 -0.02 18 6 0.01 0.02 -0.02 -0.10 -0.11 0.00 0.06 0.03 0.01 19 1 -0.00 0.06 -0.24 -0.01 -0.30 0.11 0.03 0.10 0.35 20 1 -0.11 -0.11 0.09 -0.14 -0.03 -0.04 0.34 0.19 -0.13 21 1 0.19 0.14 0.09 -0.30 -0.15 -0.05 -0.12 -0.13 -0.13 22 1 0.02 0.05 -0.05 0.11 0.02 0.01 -0.05 -0.01 -0.04 23 1 -0.08 -0.05 -0.05 0.14 0.05 -0.00 -0.01 -0.03 -0.04 10 11 12 A A A Frequencies -- 265.8146 279.6111 343.2397 Red. masses -- 1.5371 2.9265 4.2863 Frc consts -- 0.0640 0.1348 0.2975 IR Inten -- 1.4242 0.6331 11.6349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.09 -0.11 0.02 0.04 -0.20 0.03 0.01 2 8 -0.01 -0.01 0.12 -0.06 -0.03 -0.07 -0.11 -0.07 0.00 3 6 -0.02 -0.02 0.02 -0.06 -0.07 0.01 0.02 0.05 -0.01 4 6 -0.00 -0.02 -0.08 -0.00 -0.07 0.10 0.04 0.07 -0.03 5 6 0.02 0.01 -0.01 0.07 0.04 -0.02 0.01 -0.04 0.10 6 7 0.02 0.01 0.02 0.09 0.05 -0.06 0.04 -0.11 -0.09 7 6 0.03 0.01 -0.00 0.08 0.04 0.01 0.16 0.05 -0.00 8 1 0.05 0.02 -0.06 0.08 0.03 0.04 0.35 0.00 -0.01 9 1 0.03 0.05 0.02 0.10 0.01 0.04 0.14 0.20 0.03 10 1 0.02 -0.04 0.00 0.04 0.07 0.03 0.09 0.14 0.01 11 6 0.06 0.01 0.01 0.23 0.04 -0.01 -0.05 -0.11 0.03 12 1 0.09 0.03 -0.01 0.51 0.13 -0.21 -0.11 -0.08 0.11 13 1 0.05 0.03 -0.00 0.00 0.08 -0.07 -0.06 -0.25 0.08 14 1 0.07 -0.02 0.02 0.34 -0.10 0.30 -0.08 0.00 0.03 15 1 0.04 0.00 0.05 0.14 0.03 -0.10 -0.07 -0.04 0.29 16 1 -0.01 -0.02 -0.14 -0.04 -0.06 0.16 0.10 0.08 -0.23 17 8 -0.04 -0.02 0.01 -0.11 -0.06 -0.02 0.27 0.03 -0.02 18 6 -0.04 0.00 -0.01 -0.12 0.03 0.01 -0.18 0.10 0.01 19 1 -0.02 -0.03 0.54 -0.11 0.01 -0.18 -0.19 0.11 0.01 20 1 0.32 0.25 -0.21 -0.26 -0.05 0.08 -0.18 0.09 0.01 21 1 -0.42 -0.23 -0.22 -0.01 0.10 0.08 -0.17 0.09 0.01 22 1 0.05 0.14 -0.19 -0.17 -0.04 0.09 -0.25 0.04 0.00 23 1 -0.11 -0.11 -0.20 -0.09 0.08 0.09 -0.25 0.04 0.02 13 14 15 A A A Frequencies -- 364.5235 398.9263 472.3324 Red. masses -- 2.4514 3.0180 2.7627 Frc consts -- 0.1919 0.2830 0.3631 IR Inten -- 1.3262 4.4789 1.0272 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.00 0.05 0.19 0.01 -0.09 -0.08 -0.00 2 8 0.01 0.01 -0.01 0.12 0.02 -0.00 -0.07 -0.03 -0.00 3 6 -0.02 0.00 0.00 0.07 -0.11 -0.00 -0.01 0.03 0.00 4 6 -0.02 0.01 -0.02 0.02 -0.06 -0.00 0.08 0.00 -0.00 5 6 -0.02 0.02 0.24 0.04 0.02 0.08 0.14 0.06 0.02 6 7 -0.02 -0.00 -0.18 0.00 0.07 -0.04 0.17 0.04 -0.04 7 6 -0.02 0.03 -0.03 -0.12 -0.08 -0.01 0.05 -0.18 0.02 8 1 0.02 0.02 0.00 -0.32 -0.03 0.02 -0.24 -0.11 0.05 9 1 0.01 0.02 0.00 -0.07 -0.27 -0.03 0.12 -0.44 0.01 10 1 -0.09 0.11 -0.02 -0.11 -0.12 -0.01 0.06 -0.25 0.02 11 6 0.04 -0.01 0.04 -0.04 0.08 0.00 -0.12 0.11 -0.00 12 1 0.12 0.16 0.09 -0.08 0.08 0.03 -0.33 -0.09 0.06 13 1 -0.02 -0.20 0.11 -0.05 0.04 0.02 -0.18 0.03 0.01 14 1 0.07 -0.02 0.16 -0.06 0.14 -0.01 -0.21 0.43 -0.09 15 1 -0.01 0.01 0.65 0.10 0.02 0.20 0.16 0.06 0.09 16 1 -0.05 0.02 -0.50 -0.06 -0.06 -0.15 0.05 0.01 -0.07 17 8 -0.09 0.01 -0.05 0.09 -0.11 -0.02 -0.08 0.05 -0.00 18 6 0.08 -0.03 -0.00 -0.17 0.02 0.00 0.00 0.01 0.00 19 1 0.06 0.03 -0.01 -0.02 -0.32 -0.01 -0.06 0.16 0.01 20 1 0.11 -0.03 0.00 -0.41 0.04 0.02 0.10 -0.00 -0.00 21 1 0.13 -0.03 0.00 -0.40 0.04 0.00 0.11 -0.00 0.00 22 1 0.06 -0.06 0.01 0.02 0.17 0.02 -0.09 -0.08 -0.00 23 1 0.07 -0.03 0.01 0.03 0.18 0.00 -0.08 -0.07 0.01 16 17 18 A A A Frequencies -- 569.8307 743.0451 750.5928 Red. masses -- 3.7650 3.4558 5.4318 Frc consts -- 0.7203 1.1242 1.8030 IR Inten -- 0.5222 1.4747 1.8035 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.07 0.00 0.02 0.02 -0.02 0.05 0.05 0.02 2 8 0.07 -0.04 -0.00 -0.06 0.10 -0.07 -0.13 0.23 0.06 3 6 -0.00 -0.10 -0.00 -0.07 -0.02 0.34 -0.19 -0.02 -0.23 4 6 -0.12 0.21 0.02 -0.10 -0.07 0.03 -0.22 -0.17 -0.01 5 6 -0.07 0.25 -0.02 -0.03 0.00 -0.15 -0.07 -0.00 0.09 6 7 0.08 -0.08 -0.01 0.01 0.00 0.04 0.04 0.00 -0.07 7 6 0.18 -0.05 0.03 0.07 -0.04 0.02 0.14 -0.10 0.02 8 1 0.29 -0.08 0.03 0.07 -0.04 0.00 0.11 -0.09 0.04 9 1 0.14 0.06 0.02 0.06 -0.03 0.01 0.15 -0.12 0.03 10 1 0.16 0.01 0.02 0.07 -0.05 0.02 0.10 -0.08 0.03 11 6 -0.05 -0.10 -0.00 0.01 0.04 0.00 0.02 0.11 -0.00 12 1 -0.16 -0.22 -0.00 -0.01 0.02 0.00 -0.00 0.08 -0.00 13 1 -0.15 -0.14 -0.01 0.01 0.06 -0.00 -0.03 0.06 -0.00 14 1 -0.10 0.11 0.00 -0.01 0.06 -0.04 0.02 0.18 0.04 15 1 -0.30 0.26 -0.07 0.01 -0.00 0.15 0.04 -0.01 -0.10 16 1 -0.46 0.19 0.07 -0.15 -0.04 -0.81 -0.29 -0.19 0.50 17 8 -0.10 -0.11 -0.00 0.08 -0.02 -0.11 0.19 -0.07 0.07 18 6 0.00 -0.00 -0.00 0.03 -0.03 -0.00 0.08 -0.06 -0.00 19 1 0.07 -0.17 -0.01 0.02 0.01 0.02 0.04 0.03 -0.02 20 1 -0.11 0.01 0.01 0.11 -0.08 0.02 0.13 -0.03 -0.03 21 1 -0.11 0.01 -0.00 0.03 0.02 0.03 0.19 -0.11 -0.03 22 1 0.05 0.06 0.01 0.05 -0.09 0.06 0.17 0.12 -0.05 23 1 0.05 0.06 -0.01 0.09 0.12 0.06 0.15 -0.04 -0.05 19 20 21 A A A Frequencies -- 810.3886 820.6688 855.7936 Red. masses -- 1.1801 1.9890 3.3474 Frc consts -- 0.4566 0.7893 1.4444 IR Inten -- 13.2090 33.4556 10.7271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 -0.00 -0.00 0.04 -0.07 -0.08 -0.00 2 8 0.00 -0.00 -0.01 -0.00 0.01 -0.06 0.01 0.20 0.01 3 6 0.00 0.00 -0.05 0.00 -0.01 0.20 0.03 -0.07 -0.01 4 6 0.00 -0.00 0.07 -0.00 0.00 -0.19 0.04 -0.02 0.01 5 6 -0.00 -0.00 -0.04 0.00 0.00 0.08 0.13 0.14 -0.01 6 7 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.06 0.03 0.04 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.13 0.10 -0.03 8 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.19 0.13 -0.04 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.11 0.07 -0.02 10 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.11 0.07 -0.02 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.22 -0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.32 -0.01 13 1 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.10 -0.21 -0.02 14 1 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.04 -0.09 0.00 15 1 -0.00 0.00 0.02 0.01 0.00 0.00 0.21 0.14 0.03 16 1 -0.00 0.01 -0.34 0.01 -0.03 0.77 -0.16 -0.03 -0.01 17 8 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.02 -0.09 -0.00 18 6 -0.00 -0.00 0.04 0.00 -0.00 0.03 -0.08 -0.03 -0.00 19 1 -0.00 0.01 -0.17 -0.01 0.01 -0.11 -0.28 0.45 0.02 20 1 -0.25 0.33 -0.16 -0.15 0.21 -0.10 0.26 -0.03 -0.03 21 1 0.24 -0.32 -0.19 0.16 -0.20 -0.12 0.25 -0.03 0.03 22 1 -0.15 0.40 -0.20 -0.11 0.23 -0.11 0.12 -0.09 -0.01 23 1 0.14 -0.39 -0.23 0.12 -0.22 -0.13 0.11 -0.08 0.01 22 23 24 A A A Frequencies -- 900.0149 999.0202 1003.5289 Red. masses -- 2.7231 1.3756 3.0872 Frc consts -- 1.2996 0.8089 1.8318 IR Inten -- 0.6862 21.7189 16.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 -0.00 0.04 -0.03 -0.00 -0.13 0.09 0.01 2 8 0.14 0.09 0.00 0.03 -0.03 0.00 -0.09 0.11 0.01 3 6 0.10 -0.03 -0.00 -0.00 0.02 -0.03 0.04 -0.08 -0.02 4 6 0.01 0.06 -0.00 -0.04 -0.04 0.02 0.14 0.17 0.02 5 6 -0.10 -0.07 0.01 -0.00 0.02 -0.13 0.01 -0.06 -0.09 6 7 -0.07 -0.04 -0.02 -0.00 0.01 0.02 -0.02 -0.04 0.01 7 6 0.08 -0.08 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.00 8 1 0.19 -0.11 0.04 0.02 -0.00 -0.02 0.05 -0.02 -0.00 9 1 0.05 0.00 0.01 -0.03 0.02 -0.02 -0.04 0.04 -0.01 10 1 0.07 -0.01 0.01 0.05 -0.01 -0.01 0.01 0.01 -0.01 11 6 -0.00 0.15 0.00 0.01 -0.01 -0.01 -0.01 0.07 -0.00 12 1 0.08 0.26 0.00 -0.02 -0.00 0.02 0.04 0.15 0.01 13 1 0.09 0.15 0.01 -0.03 -0.07 0.01 0.05 0.04 0.02 14 1 0.03 0.00 -0.00 0.01 0.04 0.03 0.02 -0.02 0.01 15 1 -0.25 -0.06 -0.04 0.09 0.01 0.90 -0.15 -0.06 0.56 16 1 0.01 0.06 -0.01 -0.09 -0.06 0.33 0.35 0.18 0.19 17 8 -0.03 -0.04 -0.00 0.00 0.04 0.01 -0.02 -0.15 -0.00 18 6 -0.16 0.02 0.00 -0.04 0.03 0.00 0.12 -0.10 -0.01 19 1 -0.39 0.56 0.03 -0.06 0.07 0.01 0.18 -0.23 -0.01 20 1 0.20 0.03 -0.04 -0.02 0.03 -0.00 0.09 -0.13 0.01 21 1 0.20 0.02 0.04 -0.03 0.04 0.01 0.09 -0.12 -0.02 22 1 0.14 -0.13 -0.01 0.07 -0.03 0.00 -0.21 0.12 -0.01 23 1 0.14 -0.13 -0.00 0.05 -0.04 -0.01 -0.22 0.12 0.02 25 26 27 A A A Frequencies -- 1060.8226 1082.0933 1112.4121 Red. masses -- 3.5551 1.5320 1.9404 Frc consts -- 2.3571 1.0569 1.4147 IR Inten -- 50.6861 11.7493 545.4441 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.02 -0.00 2 8 -0.21 -0.05 0.00 -0.00 0.00 0.00 -0.10 0.02 0.00 3 6 -0.08 -0.04 0.00 0.01 0.00 0.00 0.10 -0.02 -0.00 4 6 0.08 0.13 0.00 -0.00 -0.01 0.00 0.04 -0.05 -0.00 5 6 0.02 -0.07 -0.00 0.00 -0.01 0.00 0.09 0.10 0.00 6 7 0.03 -0.02 0.01 0.04 -0.09 0.01 -0.09 0.02 0.01 7 6 -0.02 0.04 -0.01 -0.12 -0.02 -0.03 -0.00 -0.13 -0.03 8 1 -0.11 0.06 -0.02 0.35 -0.16 0.09 0.48 -0.29 0.17 9 1 0.02 -0.06 0.00 -0.18 0.31 0.02 -0.04 0.26 0.09 10 1 -0.03 -0.03 0.00 -0.11 0.31 -0.06 -0.15 0.35 -0.04 11 6 0.01 0.01 0.00 0.11 0.08 0.02 -0.08 0.01 0.00 12 1 -0.01 -0.01 -0.00 -0.21 -0.37 0.00 0.12 0.22 -0.04 13 1 0.00 0.02 0.00 -0.22 0.07 -0.05 0.15 0.07 0.02 14 1 -0.00 0.04 -0.02 -0.01 0.56 -0.05 0.00 -0.37 0.00 15 1 -0.05 -0.07 0.00 -0.05 -0.01 -0.03 0.25 0.10 -0.02 16 1 0.39 0.15 -0.01 -0.07 -0.01 -0.02 -0.14 -0.06 0.01 17 8 -0.01 -0.09 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 18 6 -0.12 0.08 0.01 0.00 0.00 0.00 0.00 0.04 0.00 19 1 -0.22 0.32 0.02 0.00 -0.01 -0.00 0.04 -0.06 -0.00 20 1 0.01 0.14 -0.04 -0.01 0.00 0.00 -0.08 0.04 0.01 21 1 0.01 0.14 0.05 -0.01 0.00 -0.00 -0.08 0.04 -0.00 22 1 0.43 -0.08 0.02 -0.01 -0.00 0.00 -0.02 -0.03 0.00 23 1 0.43 -0.08 -0.05 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 28 29 30 A A A Frequencies -- 1124.7003 1135.0766 1159.6971 Red. masses -- 1.2652 2.1564 1.4049 Frc consts -- 0.9430 1.6369 1.1132 IR Inten -- 22.5429 11.0321 94.4855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.22 0.01 -0.01 -0.01 -0.00 2 8 0.02 -0.01 -0.00 -0.00 -0.11 -0.00 0.02 -0.00 -0.00 3 6 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.06 0.01 0.00 4 6 -0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.02 -0.01 0.00 5 6 -0.02 -0.01 -0.01 0.02 0.02 0.00 -0.00 0.03 -0.00 6 7 0.01 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.09 7 6 0.03 0.01 -0.08 -0.01 -0.03 0.01 -0.03 -0.03 0.10 8 1 -0.05 -0.01 0.17 0.11 -0.06 0.01 0.14 -0.02 -0.21 9 1 0.32 -0.20 0.20 -0.06 0.09 -0.01 -0.38 0.24 -0.25 10 1 -0.38 0.19 0.03 0.03 0.05 -0.01 0.46 -0.15 -0.05 11 6 -0.01 -0.02 0.11 -0.01 -0.00 -0.01 -0.02 -0.02 0.08 12 1 0.04 -0.36 -0.19 0.01 0.06 0.02 0.06 -0.24 -0.16 13 1 0.06 0.54 -0.10 0.01 -0.06 0.01 0.06 0.41 -0.07 14 1 -0.06 -0.17 -0.23 0.00 -0.03 0.02 -0.05 -0.17 -0.19 15 1 -0.03 -0.01 0.12 0.10 0.02 -0.02 0.09 0.03 0.01 16 1 0.04 0.01 0.02 0.01 -0.02 -0.00 0.24 0.01 -0.01 17 8 0.00 -0.00 0.00 -0.00 0.05 0.00 0.01 -0.01 -0.00 18 6 -0.00 -0.01 -0.00 -0.06 -0.18 -0.01 0.00 0.01 0.00 19 1 -0.02 0.03 0.00 -0.29 0.39 0.02 0.01 -0.01 -0.00 20 1 0.03 -0.01 -0.01 0.49 -0.14 -0.09 -0.01 0.00 0.00 21 1 0.03 -0.01 0.00 0.49 -0.15 0.06 -0.01 0.00 -0.00 22 1 0.00 0.01 0.00 0.00 0.20 0.02 0.03 -0.01 -0.00 23 1 0.01 0.01 0.00 0.00 0.20 -0.01 0.03 -0.01 0.00 31 32 33 A A A Frequencies -- 1178.3612 1178.5490 1252.6983 Red. masses -- 1.5818 1.8598 2.6964 Frc consts -- 1.2941 1.5220 2.4931 IR Inten -- 32.0070 236.8091 233.3343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.17 -0.04 -0.02 0.06 0.03 -0.00 -0.00 2 8 -0.03 0.01 -0.05 0.10 -0.01 -0.02 -0.06 0.02 0.00 3 6 0.06 -0.01 0.00 -0.19 0.03 0.01 0.17 -0.03 -0.00 4 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.03 0.01 -0.00 5 6 0.00 -0.02 -0.00 -0.00 0.05 0.00 -0.10 -0.03 0.01 6 7 0.01 -0.02 -0.01 -0.02 0.05 0.04 -0.15 0.18 -0.03 7 6 -0.00 0.02 0.01 0.00 -0.06 -0.04 0.10 -0.06 0.03 8 1 -0.07 0.05 -0.04 0.21 -0.14 0.13 0.01 -0.02 -0.01 9 1 -0.02 -0.02 -0.04 0.07 0.08 0.11 0.08 -0.09 -0.01 10 1 0.05 -0.06 0.00 -0.14 0.19 -0.01 0.07 -0.08 0.03 11 6 0.00 0.01 0.02 -0.01 -0.03 -0.04 0.11 -0.11 0.00 12 1 0.01 -0.04 -0.03 -0.03 0.13 0.09 -0.20 -0.36 0.10 13 1 0.01 0.07 -0.01 -0.03 -0.22 0.03 -0.32 -0.09 -0.08 14 1 -0.00 -0.03 -0.03 0.00 0.08 0.08 -0.03 0.45 -0.06 15 1 -0.07 -0.02 0.00 0.23 0.05 -0.02 0.44 -0.05 -0.04 16 1 -0.22 -0.02 -0.00 0.69 0.06 -0.01 0.32 0.02 -0.02 17 8 -0.01 0.01 -0.00 0.02 -0.04 -0.00 -0.02 -0.00 0.00 18 6 -0.00 0.00 -0.12 0.00 0.01 -0.04 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.23 0.01 -0.02 0.09 -0.00 0.00 0.00 20 1 0.21 -0.32 0.09 0.05 -0.13 0.04 0.01 0.01 -0.01 21 1 -0.18 0.31 0.12 -0.10 0.12 0.04 0.01 0.01 0.01 22 1 0.26 0.40 -0.13 0.20 0.14 -0.06 -0.12 0.01 0.00 23 1 -0.32 -0.38 -0.15 -0.02 -0.16 -0.05 -0.12 0.01 0.00 34 35 36 A A A Frequencies -- 1293.7898 1329.9876 1368.2711 Red. masses -- 1.1002 1.6741 1.6964 Frc consts -- 1.0851 1.7447 1.8712 IR Inten -- 0.6819 11.8549 167.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.03 0.00 0.00 0.05 -0.02 -0.00 2 8 0.00 -0.00 0.03 0.03 -0.01 -0.00 0.01 0.02 0.00 3 6 0.00 -0.00 -0.00 -0.07 0.02 0.00 0.05 -0.02 -0.00 4 6 0.00 0.00 -0.00 -0.03 0.15 0.00 -0.12 0.02 0.00 5 6 -0.00 -0.00 -0.00 0.05 -0.15 0.00 -0.01 0.05 0.00 6 7 -0.00 0.00 0.00 0.01 0.05 -0.00 0.02 -0.16 0.00 7 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.06 -0.01 8 1 0.00 0.00 -0.00 0.12 -0.06 0.00 -0.08 0.07 -0.00 9 1 -0.00 -0.00 -0.00 -0.03 0.02 0.01 0.01 -0.13 -0.05 10 1 0.00 -0.00 0.00 0.05 0.02 -0.02 -0.07 -0.13 0.03 11 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.07 0.01 12 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.06 0.02 -0.09 13 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.09 0.02 0.04 14 1 0.00 0.00 0.00 0.02 -0.07 0.02 -0.00 -0.06 -0.02 15 1 0.00 -0.00 0.00 0.67 -0.18 -0.03 0.75 0.02 -0.04 16 1 -0.00 -0.00 0.00 -0.62 0.13 0.00 0.36 0.05 -0.01 17 8 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 18 6 -0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 -0.02 -0.00 19 1 0.00 -0.00 0.11 0.01 -0.01 -0.00 -0.05 0.08 0.00 20 1 0.12 -0.20 0.04 -0.01 -0.01 0.01 -0.02 0.04 -0.04 21 1 -0.12 0.20 0.06 -0.01 -0.01 -0.01 -0.02 0.04 0.04 22 1 -0.65 0.08 0.02 0.12 -0.02 0.00 -0.26 0.04 -0.01 23 1 0.66 -0.08 -0.01 0.12 -0.02 -0.01 -0.26 0.04 0.02 37 38 39 A A A Frequencies -- 1396.2117 1419.5786 1434.1684 Red. masses -- 1.4173 1.4901 2.1344 Frc consts -- 1.6278 1.7692 2.5865 IR Inten -- 25.4234 8.9351 3.2386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.00 -0.06 0.04 0.00 -0.08 0.04 0.00 2 8 -0.02 -0.02 -0.00 -0.01 -0.02 -0.00 -0.03 -0.01 0.00 3 6 0.05 0.00 -0.00 -0.01 0.01 0.00 0.13 -0.03 -0.00 4 6 0.00 -0.02 -0.00 0.04 -0.01 -0.00 -0.11 -0.00 0.00 5 6 0.00 0.05 -0.00 0.03 0.04 -0.00 -0.09 -0.04 0.00 6 7 -0.05 -0.07 -0.00 -0.08 -0.04 -0.01 0.16 0.05 0.01 7 6 0.03 0.03 0.00 0.04 0.01 0.01 -0.07 -0.01 -0.02 8 1 -0.07 0.05 0.00 -0.07 0.04 -0.00 0.10 -0.05 0.01 9 1 0.01 -0.09 -0.06 -0.01 -0.07 -0.08 0.03 0.11 0.15 10 1 -0.06 -0.10 0.04 -0.08 -0.09 0.05 0.15 0.13 -0.09 11 6 0.02 0.03 0.01 0.03 0.03 0.01 -0.07 -0.07 -0.01 12 1 -0.03 -0.04 -0.00 -0.08 -0.08 0.04 0.25 0.23 -0.09 13 1 -0.06 -0.01 0.00 -0.14 -0.03 -0.01 0.36 0.15 -0.00 14 1 0.01 -0.01 -0.04 0.03 -0.06 -0.07 -0.09 0.28 0.15 15 1 0.20 0.05 -0.01 0.05 0.04 -0.01 0.02 -0.05 0.01 16 1 0.07 -0.02 -0.00 -0.08 -0.02 -0.00 0.27 0.01 -0.00 17 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 18 6 -0.02 0.07 0.00 0.11 -0.09 -0.01 0.06 -0.03 -0.00 19 1 0.17 -0.34 -0.01 -0.17 0.51 0.02 -0.04 0.19 0.01 20 1 0.19 -0.18 0.13 -0.44 0.18 -0.10 -0.21 0.03 -0.01 21 1 0.18 -0.17 -0.15 -0.44 0.17 0.13 -0.21 0.03 0.02 22 1 0.51 -0.12 0.05 0.23 -0.04 0.03 0.31 -0.10 0.06 23 1 0.51 -0.12 -0.08 0.22 -0.03 -0.04 0.31 -0.10 -0.08 40 41 42 A A A Frequencies -- 1453.7104 1474.2663 1483.8361 Red. masses -- 1.1781 1.2259 1.0474 Frc consts -- 1.4669 1.5699 1.3588 IR Inten -- 5.7873 58.7838 15.5738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 2 8 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 -0.01 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 4 6 -0.01 -0.01 0.00 0.06 -0.01 -0.00 0.02 -0.00 -0.00 5 6 -0.02 -0.00 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 6 7 0.02 0.04 0.00 -0.04 -0.02 0.00 -0.01 -0.00 -0.01 7 6 -0.07 0.04 -0.02 -0.05 0.07 -0.01 0.01 0.01 -0.05 8 1 0.44 -0.11 0.09 0.45 -0.09 0.09 -0.20 -0.06 0.66 9 1 0.21 -0.29 0.18 0.13 -0.40 0.02 0.00 0.46 0.15 10 1 0.29 -0.23 -0.09 0.11 -0.33 -0.01 0.12 -0.49 -0.01 11 6 0.00 0.07 0.00 0.00 -0.07 0.00 -0.00 -0.00 0.01 12 1 -0.15 -0.34 -0.14 0.15 0.37 0.17 0.05 -0.04 -0.07 13 1 -0.04 -0.35 0.14 -0.07 0.32 -0.16 0.07 -0.02 0.02 14 1 0.09 -0.38 -0.02 -0.10 0.32 -0.06 -0.02 0.08 0.01 15 1 -0.08 -0.00 0.00 0.05 0.04 0.00 0.02 0.00 0.01 16 1 0.08 -0.00 -0.00 -0.12 -0.03 0.01 -0.04 -0.00 -0.00 17 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 21 1 -0.01 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.03 -0.01 0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.01 23 1 0.03 -0.01 -0.01 -0.02 0.03 0.02 -0.01 0.01 0.01 43 44 45 A A A Frequencies -- 1486.7891 1488.9490 1498.7699 Red. masses -- 1.0391 1.0437 1.0458 Frc consts -- 1.3533 1.3633 1.3841 IR Inten -- 6.4819 15.5264 3.2838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 0.08 -0.02 0.05 0.01 -0.00 0.00 9 1 0.00 0.00 0.00 -0.06 -0.06 -0.12 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.11 -0.10 0.05 -0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.00 -0.05 -0.00 -0.00 -0.00 12 1 0.01 0.00 -0.00 -0.41 -0.21 0.20 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.36 0.30 -0.07 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.01 0.18 -0.05 0.66 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 17 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.05 -0.00 0.00 -0.00 -0.02 -0.04 -0.00 19 1 0.01 -0.02 0.71 -0.00 0.00 0.01 0.10 -0.28 -0.01 20 1 -0.49 -0.04 0.06 -0.01 -0.00 0.00 0.15 0.45 -0.34 21 1 0.49 0.03 0.04 0.01 0.00 0.00 0.17 0.43 0.36 22 1 0.01 -0.04 0.00 -0.00 0.01 -0.00 -0.01 -0.28 0.19 23 1 -0.01 0.04 0.00 -0.00 0.01 0.00 -0.02 -0.26 -0.21 46 47 48 A A A Frequencies -- 1510.5253 1519.1588 1528.8078 Red. masses -- 1.0592 1.0829 1.1916 Frc consts -- 1.4239 1.4725 1.6409 IR Inten -- 4.0556 8.7809 7.5930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.03 -0.07 -0.00 0.01 0.01 0.00 2 8 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 3 6 0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.03 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.01 -0.00 5 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.03 -0.00 6 7 0.02 -0.02 -0.01 -0.00 -0.01 -0.00 -0.08 -0.04 -0.01 7 6 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 8 1 -0.18 0.04 -0.01 -0.06 0.02 -0.04 -0.22 0.08 -0.21 9 1 0.18 0.15 0.30 0.06 0.01 0.09 0.32 -0.02 0.40 10 1 0.32 0.13 -0.12 0.09 0.06 -0.04 0.44 0.24 -0.16 11 6 0.03 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 12 1 -0.28 0.21 0.42 -0.00 -0.02 -0.01 0.09 -0.16 -0.20 13 1 -0.39 0.27 -0.19 0.03 0.00 0.00 0.33 -0.03 0.07 14 1 0.09 -0.32 -0.01 0.00 0.01 0.03 -0.02 0.29 0.17 15 1 0.04 0.00 -0.00 0.03 0.00 -0.00 0.10 0.03 -0.01 16 1 0.06 0.01 -0.00 0.00 -0.01 -0.00 -0.12 -0.02 -0.00 17 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 19 1 -0.00 0.01 0.00 0.05 -0.15 -0.01 -0.01 0.02 0.00 20 1 -0.01 -0.02 0.01 0.06 0.24 -0.18 -0.01 -0.04 0.03 21 1 -0.01 -0.01 -0.01 0.07 0.23 0.19 -0.01 -0.04 -0.03 22 1 -0.00 -0.04 0.03 0.19 0.46 -0.36 -0.05 -0.07 0.06 23 1 -0.01 -0.04 -0.03 0.20 0.43 0.38 -0.05 -0.07 -0.06 49 50 51 A A A Frequencies -- 1658.5283 1733.4223 2986.4235 Red. masses -- 4.9529 8.9536 1.0498 Frc consts -- 8.0270 15.8510 5.5166 IR Inten -- 805.0627 222.0992 54.5122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 2 8 0.01 -0.01 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 3 6 0.08 0.21 0.01 0.12 0.62 0.02 0.00 0.00 -0.00 4 6 -0.31 0.05 0.01 0.13 -0.12 -0.00 -0.00 -0.00 -0.00 5 6 0.40 -0.07 -0.00 -0.25 0.06 0.01 0.00 -0.00 -0.00 6 7 -0.14 -0.00 -0.02 0.11 -0.00 0.01 -0.00 0.00 -0.00 7 6 -0.02 0.02 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.04 8 1 0.08 -0.00 0.01 -0.00 0.00 0.00 -0.05 -0.19 -0.04 9 1 0.10 -0.12 0.11 -0.03 0.03 -0.03 0.18 0.06 -0.17 10 1 0.20 -0.14 -0.06 -0.05 0.03 0.01 0.21 0.08 0.71 11 6 0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.02 0.03 12 1 0.05 -0.01 0.00 -0.02 0.03 0.02 0.09 -0.07 0.11 13 1 0.11 0.13 -0.05 -0.05 -0.02 0.00 0.10 -0.18 -0.49 14 1 -0.04 0.25 0.07 0.01 -0.13 -0.02 -0.15 -0.03 0.05 15 1 -0.57 -0.05 -0.01 0.35 0.06 -0.01 0.00 0.00 0.00 16 1 0.31 0.12 -0.00 -0.34 -0.17 -0.00 0.00 0.01 0.00 17 8 -0.02 -0.12 -0.00 -0.04 -0.39 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 0.00 -0.03 0.05 0.00 0.00 0.00 -0.00 20 1 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.00 -0.00 -0.00 21 1 0.00 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 0.00 22 1 -0.01 0.02 -0.00 -0.10 0.02 0.04 0.00 0.00 0.00 23 1 -0.00 0.02 0.00 -0.10 0.02 -0.03 -0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 2991.5683 3032.3872 3044.2010 Red. masses -- 1.0536 1.0348 1.0576 Frc consts -- 5.5553 5.6062 5.7745 IR Inten -- 101.6273 23.9769 19.2508 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.02 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -0.03 -0.13 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.11 0.03 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.16 0.05 0.51 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.01 -0.03 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.12 0.09 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.14 0.26 0.70 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.18 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.04 0.03 0.00 0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.55 0.25 -0.00 -0.10 -0.05 -0.00 20 1 -0.00 -0.00 -0.00 -0.07 -0.30 -0.47 -0.00 -0.03 -0.05 21 1 -0.00 -0.00 0.00 -0.05 -0.34 0.45 -0.00 -0.03 0.05 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.37 0.59 23 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.42 -0.57 55 56 57 A A A Frequencies -- 3058.5877 3071.2160 3075.1046 Red. masses -- 1.0867 1.0827 1.1068 Frc consts -- 5.9897 6.0170 6.1668 IR Inten -- 33.4457 22.6880 3.7048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.08 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.04 0.01 0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.08 -0.29 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.68 0.23 -0.53 0.01 0.01 -0.01 -0.00 -0.00 0.00 10 1 -0.11 -0.04 -0.31 -0.01 -0.00 -0.02 0.00 0.00 0.00 11 6 0.00 -0.00 0.00 0.00 0.03 -0.08 -0.00 -0.00 0.00 12 1 -0.02 0.02 -0.02 0.50 -0.37 0.51 -0.00 0.00 -0.00 13 1 -0.00 0.01 0.02 -0.07 0.12 0.30 0.00 -0.00 -0.00 14 1 0.01 0.00 -0.00 -0.47 -0.10 0.11 0.00 0.00 -0.00 15 1 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 17 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.19 -0.28 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.21 -0.27 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.35 0.51 23 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.38 0.48 58 59 60 A A A Frequencies -- 3095.7884 3105.7993 3113.4347 Red. masses -- 1.1005 1.1050 1.1026 Frc consts -- 6.2141 6.2800 6.2974 IR Inten -- 30.4459 41.6598 10.9991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.19 -0.03 9 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.04 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.01 -0.01 12 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.31 -0.24 0.34 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.06 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.78 0.16 -0.21 15 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 17 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.06 -0.06 -0.00 -0.00 0.00 -0.08 0.00 0.00 0.00 19 1 0.72 0.32 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 20 1 0.03 0.22 0.36 0.07 0.35 0.51 -0.00 -0.00 -0.00 21 1 0.02 0.25 -0.34 -0.05 -0.38 0.48 0.00 -0.00 0.00 22 1 0.01 0.06 0.08 0.02 0.19 0.28 -0.00 -0.00 -0.00 23 1 0.00 0.06 -0.08 -0.01 -0.21 0.26 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3119.4417 3168.2477 3211.8654 Red. masses -- 1.0998 1.0898 1.0896 Frc consts -- 6.3057 6.4451 6.6224 IR Inten -- 14.8564 1.0386 6.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.09 -0.00 5 6 -0.00 0.01 0.00 -0.00 -0.09 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.04 -0.08 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 8 1 0.23 0.86 0.15 0.02 0.08 0.01 0.00 0.01 0.00 9 1 0.26 0.08 -0.22 0.01 0.01 -0.01 0.00 0.00 -0.00 10 1 0.02 -0.00 0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.06 -0.05 0.07 0.00 -0.00 0.00 -0.02 0.02 -0.02 13 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 0.18 0.04 -0.05 -0.01 -0.00 0.00 -0.01 -0.00 0.00 15 1 -0.00 -0.08 -0.00 0.03 0.99 0.01 0.00 0.07 0.00 16 1 -0.00 0.00 0.00 0.00 -0.06 -0.00 -0.05 0.99 0.04 17 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 462.380020 3742.113430 4152.338050 X 0.999990 -0.004289 0.001254 Y 0.004294 0.999984 -0.003588 Z -0.001238 0.003593 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18732 0.02315 0.02086 Rotational constants (GHZ): 3.90316 0.48228 0.43463 Zero-point vibrational energy 515582.6 (Joules/Mol) 123.22720 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.30 105.77 125.17 130.66 170.49 (Kelvin) 215.44 267.27 300.11 329.44 382.45 402.30 493.85 524.47 573.97 679.58 819.86 1069.08 1079.94 1165.97 1180.76 1231.30 1294.92 1437.37 1443.85 1526.29 1556.89 1600.51 1618.19 1633.12 1668.55 1695.40 1695.67 1802.35 1861.47 1913.56 1968.64 2008.84 2042.46 2063.45 2091.56 2121.14 2134.91 2139.16 2142.27 2156.40 2173.31 2185.73 2199.61 2386.25 2494.01 4296.80 4304.20 4362.93 4379.93 4400.63 4418.79 4424.39 4454.15 4468.55 4479.54 4488.18 4558.40 4621.16 Zero-point correction= 0.196375 (Hartree/Particle) Thermal correction to Energy= 0.208533 Thermal correction to Enthalpy= 0.209477 Thermal correction to Gibbs Free Energy= 0.157424 Sum of electronic and zero-point Energies= -479.728870 Sum of electronic and thermal Energies= -479.716712 Sum of electronic and thermal Enthalpies= -479.715768 Sum of electronic and thermal Free Energies= -479.767822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.857 41.862 109.557 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 30.353 Vibrational 129.079 35.900 38.418 Vibration 1 0.594 1.981 5.200 Vibration 2 0.599 1.966 4.057 Vibration 3 0.601 1.958 3.726 Vibration 4 0.602 1.956 3.643 Vibration 5 0.609 1.934 3.125 Vibration 6 0.618 1.903 2.676 Vibration 7 0.632 1.859 2.270 Vibration 8 0.642 1.828 2.056 Vibration 9 0.652 1.797 1.887 Vibration 10 0.672 1.736 1.623 Vibration 11 0.680 1.711 1.536 Vibration 12 0.722 1.589 1.197 Vibration 13 0.738 1.545 1.103 Vibration 14 0.765 1.472 0.967 Vibration 15 0.829 1.311 0.731 Vibration 16 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.389289D-72 -72.409728 -166.729561 Total V=0 0.824973D+18 17.916440 41.254127 Vib (Bot) 0.603022D-86 -86.219667 -198.528120 Vib (Bot) 1 0.501933D+01 0.700646 1.613297 Vib (Bot) 2 0.280400D+01 0.447779 1.031048 Vib (Bot) 3 0.236451D+01 0.373741 0.860571 Vib (Bot) 4 0.226380D+01 0.354838 0.817045 Vib (Bot) 5 0.172520D+01 0.236840 0.545345 Vib (Bot) 6 0.135427D+01 0.131704 0.303260 Vib (Bot) 7 0.107904D+01 0.033037 0.076069 Vib (Bot) 8 0.952736D+00 -0.021028 -0.048418 Vib (Bot) 9 0.860557D+00 -0.065220 -0.150176 Vib (Bot) 10 0.728594D+00 -0.137514 -0.316639 Vib (Bot) 11 0.687744D+00 -0.162573 -0.374338 Vib (Bot) 12 0.539866D+00 -0.267714 -0.616435 Vib (Bot) 13 0.501301D+00 -0.299901 -0.690548 Vib (Bot) 14 0.447140D+00 -0.349556 -0.804883 Vib (Bot) 15 0.356406D+00 -0.448055 -1.031684 Vib (Bot) 16 0.270134D+00 -0.568420 -1.308836 Vib (V=0) 0.127791D+05 4.106501 9.455567 Vib (V=0) 1 0.554417D+01 0.743837 1.712748 Vib (V=0) 2 0.334823D+01 0.524816 1.208433 Vib (V=0) 3 0.291680D+01 0.464906 1.070486 Vib (V=0) 4 0.281836D+01 0.449996 1.036155 Vib (V=0) 5 0.229620D+01 0.361009 0.831255 Vib (V=0) 6 0.194362D+01 0.288611 0.664552 Vib (V=0) 7 0.168925D+01 0.227695 0.524286 Vib (V=0) 8 0.157597D+01 0.197547 0.454869 Vib (V=0) 9 0.149527D+01 0.174719 0.402305 Vib (V=0) 10 0.138366D+01 0.141028 0.324730 Vib (V=0) 11 0.135029D+01 0.130427 0.300319 Vib (V=0) 12 0.123584D+01 0.091961 0.211748 Vib (V=0) 13 0.120803D+01 0.082077 0.188989 Vib (V=0) 14 0.117077D+01 0.068472 0.157663 Vib (V=0) 15 0.111402D+01 0.046895 0.107979 Vib (V=0) 16 0.106831D+01 0.028696 0.066075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.959511D+06 5.982050 13.774179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003984 -0.000002085 0.000001014 2 8 -0.000007958 0.000000584 0.000000881 3 6 0.000004550 0.000003991 -0.000001641 4 6 -0.000002362 0.000002999 -0.000000375 5 6 -0.000001546 0.000005806 -0.000001936 6 7 -0.000000135 -0.000012071 0.000005660 7 6 -0.000007460 0.000004649 -0.000004980 8 1 0.000001781 0.000000482 0.000001148 9 1 -0.000001386 -0.000001273 0.000000865 10 1 0.000001996 0.000000233 0.000001591 11 6 0.000007862 0.000014704 -0.000010452 12 1 -0.000004161 0.000000510 -0.000000626 13 1 -0.000003035 -0.000004662 0.000005128 14 1 0.000001117 -0.000004776 0.000003665 15 1 0.000001307 -0.000000877 0.000000092 16 1 0.000000470 -0.000001636 0.000001561 17 8 0.000002234 -0.000002953 0.000000410 18 6 0.000000627 -0.000002541 0.000002278 19 1 0.000001971 -0.000000430 -0.000000795 20 1 -0.000000584 0.000000274 -0.000000512 21 1 -0.000000935 -0.000000337 -0.000000951 22 1 0.000000619 0.000000134 -0.000001218 23 1 0.000001042 -0.000000723 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014704 RMS 0.000003845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008268 RMS 0.000002412 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00120 0.00187 0.00233 0.00268 0.00449 Eigenvalues --- 0.00812 0.01498 0.01526 0.01779 0.02502 Eigenvalues --- 0.03147 0.04351 0.04486 0.04696 0.06089 Eigenvalues --- 0.06101 0.06163 0.06191 0.06253 0.07266 Eigenvalues --- 0.09431 0.10729 0.11916 0.12364 0.12591 Eigenvalues --- 0.12726 0.13370 0.13442 0.16392 0.16464 Eigenvalues --- 0.16795 0.17118 0.17618 0.17752 0.19805 Eigenvalues --- 0.20538 0.21234 0.23428 0.24138 0.25158 Eigenvalues --- 0.26880 0.30083 0.31580 0.31699 0.32394 Eigenvalues --- 0.32829 0.33055 0.33389 0.33438 0.33483 Eigenvalues --- 0.34042 0.34290 0.34406 0.35465 0.35575 Eigenvalues --- 0.36547 0.36973 0.37442 0.38657 0.43614 Eigenvalues --- 0.46541 0.57624 0.79844 Angle between quadratic step and forces= 75.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015568 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 2.72311 0.00001 0.00000 0.00002 0.00002 2.72313 R2 2.86141 0.00000 0.00000 -0.00000 -0.00000 2.86141 R3 2.06328 -0.00000 0.00000 -0.00001 -0.00001 2.06327 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.57521 -0.00000 0.00000 -0.00001 -0.00001 2.57520 R6 2.75107 0.00001 0.00000 0.00002 0.00002 2.75109 R7 2.29905 0.00000 0.00000 0.00000 0.00000 2.29905 R8 2.56004 0.00000 0.00000 0.00000 0.00000 2.56004 R9 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R10 2.55937 -0.00000 0.00000 0.00000 0.00000 2.55937 R11 2.05036 -0.00000 0.00000 0.00000 0.00000 2.05036 R12 2.74614 0.00001 0.00000 0.00002 0.00002 2.74617 R13 2.74154 0.00001 0.00000 0.00003 0.00003 2.74158 R14 2.05815 -0.00000 0.00000 -0.00000 -0.00000 2.05814 R15 2.06434 0.00000 0.00000 0.00000 0.00000 2.06434 R16 2.07385 -0.00000 0.00000 -0.00001 -0.00001 2.07384 R17 2.06189 -0.00000 0.00000 -0.00002 -0.00002 2.06187 R18 2.07420 -0.00001 0.00000 -0.00002 -0.00002 2.07418 R19 2.05936 -0.00000 0.00000 -0.00001 -0.00001 2.05935 R20 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R21 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R22 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 A1 1.87951 0.00000 0.00000 0.00001 0.00001 1.87952 A2 1.90088 -0.00000 0.00000 -0.00000 -0.00000 1.90088 A3 1.90090 -0.00000 0.00000 -0.00000 -0.00000 1.90090 A4 1.95270 -0.00000 0.00000 0.00001 0.00001 1.95270 A5 1.95250 -0.00000 0.00000 -0.00001 -0.00001 1.95249 A6 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A7 2.02285 0.00000 0.00000 0.00001 0.00001 2.02286 A8 1.93689 0.00001 0.00000 0.00002 0.00002 1.93690 A9 2.13531 -0.00001 0.00000 -0.00002 -0.00002 2.13529 A10 2.21098 0.00000 0.00000 0.00000 0.00000 2.21098 A11 2.07432 0.00000 0.00000 -0.00000 -0.00000 2.07432 A12 2.05537 -0.00000 0.00000 -0.00002 -0.00002 2.05535 A13 2.15348 0.00000 0.00000 0.00002 0.00002 2.15350 A14 2.22971 0.00000 0.00000 0.00003 0.00003 2.22975 A15 2.04706 -0.00000 0.00000 -0.00003 -0.00003 2.04703 A16 2.00622 -0.00000 0.00000 -0.00000 -0.00000 2.00622 A17 2.09483 0.00000 0.00000 -0.00001 -0.00001 2.09482 A18 2.09844 0.00000 0.00000 -0.00000 -0.00000 2.09844 A19 2.04398 -0.00000 0.00000 -0.00007 -0.00007 2.04391 A20 1.91232 -0.00000 0.00000 -0.00001 -0.00001 1.91230 A21 1.92255 0.00000 0.00000 0.00001 0.00001 1.92255 A22 1.95364 -0.00000 0.00000 -0.00002 -0.00002 1.95362 A23 1.89266 -0.00000 0.00000 -0.00001 -0.00001 1.89265 A24 1.89082 0.00000 0.00000 0.00002 0.00002 1.89084 A25 1.89056 0.00000 0.00000 0.00001 0.00001 1.89058 A26 1.92117 -0.00000 0.00000 -0.00001 -0.00001 1.92116 A27 1.95550 -0.00000 0.00000 -0.00003 -0.00003 1.95547 A28 1.90724 -0.00000 0.00000 -0.00002 -0.00002 1.90722 A29 1.89157 0.00000 0.00000 0.00003 0.00003 1.89160 A30 1.89149 -0.00000 0.00000 -0.00003 -0.00003 1.89147 A31 1.89563 0.00000 0.00000 0.00006 0.00006 1.89569 A32 1.91597 0.00000 0.00000 0.00001 0.00001 1.91598 A33 1.93785 -0.00000 0.00000 -0.00001 -0.00001 1.93784 A34 1.93778 -0.00000 0.00000 -0.00000 -0.00000 1.93778 A35 1.88993 -0.00000 0.00000 -0.00001 -0.00001 1.88992 A36 1.88989 -0.00000 0.00000 0.00000 0.00000 1.88990 A37 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 D1 -3.13812 -0.00000 0.00000 0.00011 0.00011 -3.13801 D2 -1.01723 0.00000 0.00000 0.00012 0.00012 -1.01711 D3 1.02440 0.00000 0.00000 0.00012 0.00012 1.02452 D4 -3.14148 0.00000 0.00000 0.00003 0.00003 -3.14144 D5 -1.05233 0.00000 0.00000 0.00003 0.00003 -1.05230 D6 1.05265 -0.00000 0.00000 0.00002 0.00002 1.05267 D7 1.05342 -0.00000 0.00000 0.00003 0.00003 1.05345 D8 -3.14061 -0.00000 0.00000 0.00002 0.00002 -3.14059 D9 -1.03563 -0.00000 0.00000 0.00001 0.00001 -1.03562 D10 -1.05329 0.00000 0.00000 0.00003 0.00003 -1.05326 D11 1.03586 0.00000 0.00000 0.00002 0.00002 1.03589 D12 3.14084 0.00000 0.00000 0.00002 0.00002 3.14086 D13 -3.13739 -0.00000 0.00000 0.00000 0.00000 -3.13739 D14 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D15 3.13007 0.00000 0.00000 0.00005 0.00005 3.13012 D16 -0.00501 0.00000 0.00000 -0.00000 -0.00000 -0.00502 D17 -0.00729 0.00000 0.00000 0.00004 0.00004 -0.00725 D18 3.14082 -0.00000 0.00000 -0.00001 -0.00001 3.14080 D19 3.09152 -0.00000 0.00000 -0.00002 -0.00002 3.09149 D20 -0.02760 0.00000 0.00000 0.00001 0.00001 -0.02759 D21 -0.05698 0.00000 0.00000 0.00003 0.00003 -0.05694 D22 3.10709 0.00000 0.00000 0.00006 0.00006 3.10715 D23 2.88465 0.00000 0.00000 -0.00007 -0.00007 2.88457 D24 0.07317 0.00000 0.00000 0.00020 0.00020 0.07337 D25 -0.27897 -0.00000 0.00000 -0.00011 -0.00011 -0.27908 D26 -3.09045 0.00000 0.00000 0.00017 0.00017 -3.09028 D27 0.41105 0.00000 0.00000 -0.00002 -0.00002 0.41103 D28 2.49173 -0.00000 0.00000 -0.00003 -0.00003 2.49170 D29 -1.68689 0.00000 0.00000 -0.00002 -0.00002 -1.68691 D30 -3.05062 -0.00000 0.00000 -0.00027 -0.00027 -3.05089 D31 -0.96994 -0.00000 0.00000 -0.00028 -0.00028 -0.97022 D32 1.13463 -0.00000 0.00000 -0.00028 -0.00028 1.13435 D33 -0.85672 -0.00000 0.00000 0.00008 0.00008 -0.85664 D34 1.24941 -0.00000 0.00000 0.00009 0.00009 1.24950 D35 -2.93201 0.00000 0.00000 0.00013 0.00013 -2.93188 D36 2.60564 -0.00000 0.00000 0.00033 0.00033 2.60598 D37 -1.57141 -0.00000 0.00000 0.00034 0.00034 -1.57107 D38 0.53035 0.00000 0.00000 0.00038 0.00038 0.53073 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.597723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 -DE/DX = 0.0 ! ! R2 R(1,18) 1.5142 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4558 -DE/DX = 0.0 ! ! R7 R(3,17) 1.2166 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3547 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0801 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3544 -DE/DX = 0.0 ! ! R11 R(5,15) 1.085 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4532 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4508 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0924 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0974 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0911 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0976 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0898 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0926 -DE/DX = 0.0 ! ! R21 R(18,20) 1.0917 -DE/DX = 0.0 ! ! R22 R(18,21) 1.0917 -DE/DX = 0.0 ! ! A1 A(2,1,18) 107.6878 -DE/DX = 0.0 ! ! A2 A(2,1,22) 108.9125 -DE/DX = 0.0 ! ! A3 A(2,1,23) 108.9136 -DE/DX = 0.0 ! ! A4 A(18,1,22) 111.8814 -DE/DX = 0.0 ! ! A5 A(18,1,23) 111.8702 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.5123 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9006 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.9755 -DE/DX = 0.0 ! ! A9 A(2,3,17) 122.344 -DE/DX = 0.0 ! ! A10 A(4,3,17) 126.6801 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.8495 -DE/DX = 0.0 ! ! A12 A(3,4,16) 117.7639 -DE/DX = 0.0 ! ! A13 A(5,4,16) 123.3855 -DE/DX = 0.0 ! ! A14 A(4,5,6) 127.7532 -DE/DX = 0.0 ! ! A15 A(4,5,15) 117.2879 -DE/DX = 0.0 ! ! A16 A(6,5,15) 114.9477 -DE/DX = 0.0 ! ! A17 A(5,6,7) 120.0248 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.2319 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.1116 -DE/DX = 0.0 ! ! A20 A(6,7,8) 109.5678 -DE/DX = 0.0 ! ! A21 A(6,7,9) 110.1538 -DE/DX = 0.0 ! ! A22 A(6,7,10) 111.9354 -DE/DX = 0.0 ! ! A23 A(8,7,9) 108.4414 -DE/DX = 0.0 ! ! A24 A(8,7,10) 108.3357 -DE/DX = 0.0 ! ! A25 A(9,7,10) 108.3213 -DE/DX = 0.0 ! ! A26 A(6,11,12) 110.0749 -DE/DX = 0.0 ! ! A27 A(6,11,13) 112.0417 -DE/DX = 0.0 ! ! A28 A(6,11,14) 109.2768 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.3789 -DE/DX = 0.0 ! ! A30 A(12,11,14) 108.3746 -DE/DX = 0.0 ! ! A31 A(13,11,14) 108.6115 -DE/DX = 0.0 ! ! A32 A(1,18,19) 109.7771 -DE/DX = 0.0 ! ! A33 A(1,18,20) 111.0307 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.0265 -DE/DX = 0.0 ! ! A35 A(19,18,20) 108.285 -DE/DX = 0.0 ! ! A36 A(19,18,21) 108.2829 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.3497 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) -179.8011 -DE/DX = 0.0 ! ! D2 D(22,1,2,3) -58.283 -DE/DX = 0.0 ! ! D3 D(23,1,2,3) 58.6939 -DE/DX = 0.0 ! ! D4 D(2,1,18,19) -179.9934 -DE/DX = 0.0 ! ! D5 D(2,1,18,20) -60.2938 -DE/DX = 0.0 ! ! D6 D(2,1,18,21) 60.3124 -DE/DX = 0.0 ! ! D7 D(22,1,18,19) 60.3568 -DE/DX = 0.0 ! ! D8 D(22,1,18,20) -179.9437 -DE/DX = 0.0 ! ! D9 D(22,1,18,21) -59.3375 -DE/DX = 0.0 ! ! D10 D(23,1,18,19) -60.3489 -DE/DX = 0.0 ! ! D11 D(23,1,18,20) 59.3507 -DE/DX = 0.0 ! ! D12 D(23,1,18,21) 179.9569 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.7594 -DE/DX = 0.0 ! ! D14 D(1,2,3,17) 0.0102 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 179.3396 -DE/DX = 0.0 ! ! D16 D(2,3,4,16) -0.2873 -DE/DX = 0.0 ! ! D17 D(17,3,4,5) -0.4176 -DE/DX = 0.0 ! ! D18 D(17,3,4,16) 179.9555 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 177.1309 -DE/DX = 0.0 ! ! D20 D(3,4,5,15) -1.5815 -DE/DX = 0.0 ! ! D21 D(16,4,5,6) -3.2644 -DE/DX = 0.0 ! ! D22 D(16,4,5,15) 178.0232 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 165.2781 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 4.1924 -DE/DX = 0.0 ! ! D25 D(15,5,6,7) -15.984 -DE/DX = 0.0 ! ! D26 D(15,5,6,11) -177.0697 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 23.5515 -DE/DX = 0.0 ! ! D28 D(5,6,7,9) 142.7656 -DE/DX = 0.0 ! ! D29 D(5,6,7,10) -96.6517 -DE/DX = 0.0 ! ! D30 D(11,6,7,8) -174.7875 -DE/DX = 0.0 ! ! D31 D(11,6,7,9) -55.5734 -DE/DX = 0.0 ! ! D32 D(11,6,7,10) 65.0093 -DE/DX = 0.0 ! ! D33 D(5,6,11,12) -49.0865 -DE/DX = 0.0 ! ! D34 D(5,6,11,13) 71.5858 -DE/DX = 0.0 ! ! D35 D(5,6,11,14) -167.9921 -DE/DX = 0.0 ! ! D36 D(7,6,11,12) 149.2924 -DE/DX = 0.0 ! ! D37 D(7,6,11,13) -90.0353 -DE/DX = 0.0 ! ! D38 D(7,6,11,14) 30.3868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151791D+01 0.385815D+01 0.128694D+02 x -0.373035D+00 -0.948160D+00 -0.316272D+01 y 0.146788D+01 0.373098D+01 0.124452D+02 z -0.101122D+00 -0.257028D+00 -0.857352D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112589D+03 0.166839D+02 0.185634D+02 aniso 0.812080D+02 0.120338D+02 0.133894D+02 xx 0.130842D+03 0.193888D+02 0.215730D+02 yx -0.338060D+02 -0.500953D+01 -0.557385D+01 yy 0.131823D+03 0.195341D+02 0.217347D+02 zx -0.944608D-01 -0.139977D-01 -0.155745D-01 zy -0.107122D+01 -0.158739D+00 -0.176620D+00 zz 0.751007D+02 0.111288D+02 0.123824D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00009229 0.04190353 0.05077687 8 -0.17374398 -0.20517075 2.75708465 6 -2.44825646 -0.99459357 3.67093165 6 -2.40172741 -1.16294658 6.41645090 6 -4.52413647 -1.89748037 7.64512181 7 -4.83149464 -2.26546360 10.15917773 6 -7.35657329 -2.46319553 11.22039493 1 -8.67494427 -3.05842220 9.75630089 1 -7.38411904 -3.86684817 12.73383660 1 -8.01488611 -0.65579561 11.99549906 6 -2.78649662 -1.70393926 11.89662857 1 -1.03579699 -2.56658792 11.23158721 1 -2.47460838 0.33673853 12.09826971 1 -3.23333941 -2.48665020 13.74829236 1 -6.18527580 -2.27986492 6.50565677 1 -0.66284909 -0.67918886 7.36932462 8 -4.22987754 -1.46518787 2.29616667 6 2.65046650 0.92067882 -0.57370078 1 2.85363080 1.13019010 -2.61767325 1 3.05323944 2.74239352 0.30691059 1 4.05524232 -0.44149619 0.08007782 1 -0.43030743 -1.78033628 -0.81609922 1 -1.42700066 1.38706265 -0.59093581 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.151791D+01 0.385815D+01 0.128694D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.151791D+01 0.385815D+01 0.128694D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.112589D+03 0.166839D+02 0.185634D+02 aniso 0.812080D+02 0.120338D+02 0.133894D+02 xx 0.111260D+03 0.164871D+02 0.183444D+02 yx 0.114594D+02 0.169811D+01 0.188940D+01 yy 0.787901D+02 0.116755D+02 0.129907D+02 zx -0.275317D+02 -0.407978D+01 -0.453937D+01 zy -0.109519D+02 -0.162290D+01 -0.180572D+01 zz 0.147715D+03 0.218891D+02 0.243549D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\21-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N ethyl (E)-3-(dimethylamino)acrylate C1\\0,1\C ,-0.0010031227,0.02592947,-0.0232455884\O,-0.4721902847,1.3876957792,- 0.0147987882\C,-1.8231378177,1.5496797072,0.0611643566\C,-2.1798422347 ,2.9610989215,0.0565784482\C,-3.4890549493,3.3046279456,0.1131350665\N 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AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 1 hours 4 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 2.5 seconds. File lengths (MBytes): RWF= 235 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 14:17:46 2026.