Gaussian 09 GINC-KIMIK2034 CBGUSER 000257867 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21368.inp" -scrdir="/scratch/" chk=000257867.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 19 19 19 16 19 18 4 5 6 20 5 7 21 22 23 8 9 10 11 12 24 13 25 14 26 15 27 16 28 16 29 17 30 17 31 18 32 33 34 1.3779 1.4476 1.1565 1.5306 1.5201 1.4866 1.1013 1.5203 1.4866 1.1023 1.088 1.0886 1.409 1.3993 1.4045 1.4043 1.3884 1.0904 1.3993 1.09 1.3945 1.0901 1.3946 1.09 1.4119 1.0876 1.3991 1.0842 1.4057 1.0907 1.4055 1.0907 1.4322 1.0936 1.0936 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 22 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 1 1 12 14 14 15 1 1 1 32 32 33 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 19 19 19 19 6 20 6 20 20 7 21 7 21 21 22 23 22 23 23 8 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 16 29 29 17 30 30 17 31 31 12 13 13 15 18 18 32 33 34 33 34 34 117.8731 120.1178 117.6464 120.7315 117.4703 112.0083 120.4981 117.6428 120.8279 117.4719 111.7239 119.2495 119.6769 119.7396 118.986 110.7264 119.8043 120.4309 119.7454 119.995 120.1471 119.8367 120.5497 119.5607 119.8896 120.8143 119.8581 119.3275 120.2493 119.7289 120.0217 120.2456 119.7833 119.971 118.6843 121.8659 119.4497 118.4308 119.8985 121.6707 119.6682 120.2922 120.0397 119.6714 120.2874 120.0412 112.5337 125.691 121.7753 120.3287 119.8371 119.8342 110.3661 110.3627 101.749 111.9962 110.9571 110.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 2 2 18 18 17 17 31 31 -1 -2 179.9953 estimate D2E/DX2|estimate D2E/DX2 180.0041 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 16 16 16 6 6 20 20 6 6 20 20 4 4 5 5 20 20 7 7 21 21 3 3 5 5 21 21 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 13 32 33 34 7 21 7 21 22 23 22 23 8 9 8 9 8 9 22 23 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 1 13 1 13 1 12 1 12 15 18 15 18 14 18 14 18 -179.8256 0.1871 62.0823 -62.2459 179.9148 -139.5813 2.9229 2.8788 145.383 141.1354 -0.6767 -2.0375 -143.8496 -127.2265 54.376 -56.6202 124.9824 88.3768 -90.0207 -0.8038 140.682 -143.5638 -2.078 -127.9126 53.7673 -57.123 124.5568 87.5695 -90.7506 -178.5459 1.4244 -0.1374 179.8329 178.5415 -1.4853 0.1431 -179.8837 -178.4364 1.5643 -0.111 179.8897 178.4387 -1.6275 0.1159 -179.9503 0.0501 -179.9942 -179.9201 0.0356 -0.061 179.9613 179.9656 -0.0121 0.0441 -179.9667 -179.9566 0.0326 -0.0538 179.9374 -179.9875 0.0037 -179.9547 0.0331 0.0885 -179.9237 179.9582 -0.0279 -0.0644 179.9494 0.0183 -179.9971 -179.9709 0.0137 -0.0135 -179.9981 179.9953 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8756 LenP2D= 28461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.96D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00290 0.01069 0.01538 0.01569 0.01692 0.01806 0.01925 0.01940 0.02008 0.02022 0.02052 0.02074 0.02076 0.02085 0.02088 0.02100 0.02104 0.02107 0.02118 0.02134 0.02146 0.02204 0.02233 0.02326 0.02980 0.03175 0.03234 0.06060 0.06399 0.07201 0.09351 0.09922 0.10242 0.10607 0.12804 0.14125 0.15259 0.15497 0.15962 0.15989 0.16012 0.16024 0.16062 0.16102 0.16167 0.16249 0.16798 0.17438 0.21640 0.22115 0.22858 0.22938 0.23098 0.23339 0.23901 0.24381 0.24694 0.25534 0.25978 0.26034 0.28310 0.31568 0.33365 0.33669 0.33825 0.33905 0.34351 0.34397 0.34406 0.34733 0.34742 0.34778 0.34829 0.34860 0.35024 0.35104 0.35131 0.35369 0.35703 0.39846 0.40263 0.41058 0.41300 0.41755 0.41964 0.44378 0.45018 0.45092 0.45401 0.45830 0.46304 0.47339 0.49751 0.53221 1.18602 RFO step: Lambda=-1.78601870D-08. 1 2 0.00047876 0.00000017 0.00000009 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.65246 2.76789 2.26166 2.94997 2.87752 2.84203 2.07658 2.92096 2.81545 2.07063 2.06754 2.06774 2.68441 2.67693 2.68834 2.69108 2.65905 2.07114 2.66895 2.07283 2.65761 2.07153 2.65616 2.07137 2.67802 2.06790 2.67982 2.06779 2.68789 2.06860 2.68977 2.06868 2.71848 2.09293 2.09300 2.07830 2.05153 2.10189 1.97608 2.12974 2.01627 2.00037 2.11550 1.99413 2.13026 2.00453 1.99882 2.07362 2.06505 2.05089 2.03311 1.99632 2.12341 2.09869 2.06067 2.08800 2.13675 2.05840 2.11557 2.08426 2.08331 2.12242 2.08054 2.08023 2.11941 2.08100 2.08278 2.11553 2.09497 2.07268 2.09213 2.12167 2.06937 2.08235 2.08621 2.11462 2.09520 2.10212 2.08586 2.09867 2.10130 2.08321 2.01366 2.17630 2.09322 2.07915 2.10265 2.10139 1.94349 1.94343 1.83473 1.91228 1.91425 1.91422 3.14117 3.14237 -3.13740 0.00269 1.06738 -1.07255 3.13904 -2.39449 0.11244 0.06715 2.57408 2.50198 -0.05063 -0.07170 -2.62431 -1.89651 1.27665 -0.64457 2.52858 1.93383 -1.17621 -0.00134 2.46330 -2.55076 -0.08612 2.46212 -0.67022 -2.59443 0.55642 -0.04324 3.10761 -3.11401 0.01692 -0.00331 3.12762 3.11371 -0.03169 0.00256 3.14035 -3.13029 0.01174 0.00246 -3.13870 3.12886 -0.01576 -0.00362 3.13494 0.00199 3.13830 -3.12895 0.00737 -0.00049 3.13992 -3.13827 0.00214 0.00018 -3.14055 3.14134 0.00061 0.00215 -3.14143 -3.13645 0.00316 3.14035 0.00018 0.00388 -3.13629 -3.14095 -0.00092 0.00185 -3.14131 -0.00173 3.14067 3.13901 -0.00177 0.00058 3.14136 -3.13905 0.00173 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00006 0.00000 -0.00002 0.00001 0.00007 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00006 0.00007 -0.00006 -0.00004 -0.00004 0.00011 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-0.00017 2.65250 2.76790 2.26168 2.94991 2.87746 2.84204 2.07658 2.92107 2.81545 2.07059 2.06754 2.06772 2.68441 2.67693 2.68832 2.69110 2.65905 2.07114 2.66893 2.07283 2.65762 2.07154 2.65612 2.07137 2.67800 2.06790 2.67982 2.06779 2.68788 2.06860 2.68980 2.06868 2.71846 2.09293 2.09300 2.07830 2.05147 2.10209 1.97600 2.12992 2.01632 2.00012 2.11541 1.99426 2.13018 2.00464 1.99879 2.07354 2.06521 2.05074 2.03312 1.99635 2.12345 2.09868 2.06065 2.08799 2.13678 2.05838 2.11558 2.08431 2.08325 2.12243 2.08057 2.08018 2.11943 2.08100 2.08275 2.11553 2.09504 2.07261 2.09214 2.12166 2.06937 2.08235 2.08618 2.11465 2.09521 2.10213 2.08585 2.09869 2.10130 2.08319 2.01365 2.17632 2.09322 2.07912 2.10265 2.10142 1.94346 1.94346 1.83472 1.91228 1.91426 1.91422 3.14119 3.14237 -3.13738 0.00276 1.06715 -1.07277 3.13880 -2.39438 0.11255 0.06698 2.57391 2.50194 -0.05090 -0.07162 -2.62446 -1.89580 1.27716 -0.64362 2.52935 1.93476 -1.17547 -0.00129 2.46322 -2.55073 -0.08621 2.46228 -0.67008 -2.59437 0.55645 -0.04314 3.10769 -3.11422 0.01661 -0.00334 3.12749 3.11395 -0.03138 0.00261 3.14047 -3.13040 0.01169 0.00238 -3.13872 3.12892 -0.01567 -0.00359 3.13500 0.00194 3.13827 -3.12889 0.00743 -0.00049 3.13991 -3.13835 0.00205 0.00030 -3.14057 3.14140 0.00053 0.00212 -3.14140 -3.13651 0.00316 3.14048 0.00027 0.00400 -3.13621 -3.14106 -0.00098 0.00175 -3.14137 -0.00185 3.14074 3.13903 -0.00157 0.00065 3.14125 -3.13904 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001866 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.093765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 19 19 19 16 19 18 4 5 6 20 5 7 21 22 23 8 9 10 11 12 24 13 25 14 26 15 27 16 28 16 29 17 30 17 31 18 32 33 34 1.4036 1.4647 1.1968 1.5611 1.5227 1.5039 1.0989 1.5457 1.4899 1.0957 1.0941 1.0942 1.4205 1.4166 1.4226 1.4241 1.4071 1.096 1.4123 1.0969 1.4063 1.0962 1.4056 1.0961 1.4171 1.0943 1.4181 1.0942 1.4224 1.0947 1.4234 1.0947 1.4386 1.1075 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 4 4 5 5 6 3 3 5 5 7 3 3 4 4 22 3 3 8 4 4 10 6 6 12 6 6 13 7 7 14 7 7 15 8 8 16 9 9 16 10 10 17 11 11 17 1 1 12 14 14 15 1 1 1 32 32 33 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 19 19 19 19 6 20 6 20 20 7 21 7 21 21 22 23 22 23 23 8 9 9 10 11 11 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 16 29 29 17 30 30 17 31 31 12 13 13 15 18 18 32 33 34 33 34 34 117.544 120.4297 113.2208 122.0249 115.5239 114.6128 121.2093 114.2551 122.0548 114.8509 114.5238 118.8096 118.3185 117.5071 116.4883 114.3805 121.6623 120.2462 118.0677 119.6335 122.4266 117.9378 121.2133 119.4191 119.3648 121.6056 119.2059 119.1881 121.4332 119.2322 119.3346 121.2109 120.033 118.7558 119.8704 121.5627 118.5662 119.31 119.5311 121.1588 120.0464 120.4424 119.5112 120.2448 120.3958 119.3593 115.3741 124.693 119.9328 119.1265 120.4729 120.4005 111.354 111.3504 105.1225 109.5658 109.6783 109.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 2 18 17 31 -1 179.9755 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 16 16 16 6 6 20 20 6 6 20 20 4 4 5 5 20 20 7 7 21 21 3 3 5 5 21 21 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 24 24 6 6 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 19 19 19 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 12 13 32 33 34 7 21 7 21 22 23 22 23 8 9 8 9 8 9 22 23 22 23 10 11 10 11 10 11 12 24 12 24 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 17 30 17 30 17 31 17 31 1 13 1 13 1 12 1 12 15 18 15 18 14 18 14 -179.76 0.1541 61.1565 -61.4523 179.854 -137.1942 6.4421 3.8476 147.4839 143.3532 -2.9008 -4.1079 -150.3618 -108.6618 73.1464 -36.9314 144.8768 110.8001 -67.3917 -0.0768 141.1367 -146.148 -4.9345 141.0688 -38.4007 -148.6498 31.8806 -2.4777 178.0527 -178.4197 0.9693 -0.1899 179.1991 178.4027 -1.8154 0.1469 179.9287 -179.3524 0.6724 0.1408 -179.8344 179.2705 -0.9033 -0.2076 179.6186 0.1138 179.8116 -179.2755 0.4222 -0.0279 179.9043 -179.8098 0.1224 0.0105 -179.9402 179.9856 0.0349 0.1232 -179.9907 -179.7052 0.1809 179.9288 0.0103 0.222 -179.6964 -179.9631 -0.0527 0.1059 -179.9837 -0.099 179.9474 179.8522 -0.1015 0.0331 179.9868 -179.8543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.875795 0.000000 5.639296 7.780346 0.000000 6.578185 6.872747 1.530587 0.000000 6.542767 7.779546 1.520065 1.520297 0.000000 4.153989 9.040672 1.486553 2.614561 2.613403 0.000000 7.859376 5.386489 2.619574 1.486589 2.614886 3.871545 0.000000 3.605072 10.272136 2.505415 3.733278 3.198018 1.408962 5.065620 0.000000 3.708507 9.175491 2.504979 3.182584 3.715321 1.399269 4.260940 2.428878 0.000000 9.075010 4.837696 3.739570 2.503993 3.204325 5.064127 1.404458 6.126585 5.566598 0.000000 8.045554 4.837669 3.183352 2.505803 3.715403 4.259284 1.404336 5.569997 4.352402 2.430483 0.000000 2.320168 11.463632 3.784129 4.919855 4.523936 2.429257 6.271014 1.388363 2.808957 7.384936 6.674494 0.000000 2.470981 10.491440 3.794446 4.522342 4.917273 2.433477 5.644585 2.815186 1.399257 6.933004 5.697024 2.455898 0.000000 10.282020 3.506943 4.928630 3.785820 4.534901 6.272412 2.426972 7.390878 6.671501 1.394453 2.805666 8.648712 8.046521 0.000000 9.382906 3.506709 4.519809 3.787113 4.910632 5.640525 2.426951 6.935033 5.694442 2.805601 1.394603 8.048630 7.006137 2.438557 0.000000 1.377919 11.545847 4.268616 5.221987 5.223205 2.782313 6.495525 2.408879 2.404088 7.716718 6.709094 1.411882 1.399131 8.920010 8.061296 0.000000 10.418906 2.588742 5.243824 4.284056 5.242059 6.512634 2.797747 7.739297 6.723921 2.420910 2.420942 8.939544 8.077148 1.405659 1.405500 9.070540 0.000000 11.771218 1.156517 6.642182 5.716248 6.641028 7.906429 4.229973 9.136725 8.069693 3.729571 3.729595 10.332054 9.401414 2.455696 2.455523 10.433221 1.432226 0.000000 1.447600 13.296258 6.540864 7.327808 7.540758 5.077784 8.507358 4.824543 4.271023 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4.093567 2.876747 10.196728 10.398680 2.776665 10.817235 12.042021 1.107530 6.888845 7.294541 8.741047 7.832329 6.122465 4.750367 8.777089 9.204330 4.517650 2.384281 10.723866 11.064115 0.000000 2.133849 12.986302 6.626707 7.272625 7.682015 5.208556 8.345256 5.129134 4.229865 8.662248 9.312326 4.097255 2.878798 9.831841 10.410600 2.778722 10.660025 11.914025 1.107569 7.144363 6.750960 8.696037 7.527602 6.131159 4.752013 8.149304 9.353233 4.522953 2.383553 10.241498 11.211163 1.809676 0.000000 2.048268 14.455296 7.624610 8.498658 8.645512 6.133409 9.665302 5.717891 5.368335 10.149910 10.521418 4.431959 3.963505 11.353388 11.686845 3.328974 12.083998 13.366284 1.099791 8.083250 8.081358 9.600304 8.415380 6.598052 6.054173 9.712193 10.406620 4.487481 3.683324 11.846138 12.409545 1.804576 1.804589 0.000000 1.1483035 0.1219254 0.1148498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 209 209 209 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8716 LenP2D= 28296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.403094327178 -785.493970353026 -0.090876025848 -785.569815853692 -0.075845500666 -785.033309432825 0.536506420867 -785.598753872452 -0.565444439627 -785.656963500933 -0.058209628482 -785.658030104644 -0.001066603710 -785.658214993695 -0.000184889051 -785.658236586998 -0.000021593303 -785.658241212980 -0.000004625982 -785.658341575763 -0.000100362782 -785.658341864133 -0.000000288371 -785.658341735156 0.000000128977 -785.658341935389 -0.000000200233 -785.658341947200 -0.000000011812 -785.658341947553 -0.000000000352 -785.658341947628 -0.000000000075 -785.658341947623 0.000000000005 -785.658341948 18 7.825084451677e+02 -4.251495609255e+03 1.470919653183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04101482e+00 5.56694323e-02 4.78251719e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011413438 0.001547829 -0.000627791 -0.083670784 -0.027028365 -0.012436246 0.000424452 -0.005312345 -0.003699305 -0.000810659 -0.005089691 0.003272000 0.000009942 0.014630734 0.001410755 -0.005703018 0.004036873 0.000972013 0.007068841 0.004011203 0.000106106 -0.001921472 0.005226459 -0.002520626 -0.003110200 -0.002959565 0.000676944 -0.001329998 0.004110700 0.002620944 0.001940367 -0.004111810 -0.001699906 -0.000751079 -0.000392801 -0.000164749 0.001197485 -0.005181566 0.001715811 -0.005793514 0.007816422 0.004546870 0.001277676 -0.009516439 -0.004849565 0.005962276 0.011140428 -0.004428956 -0.011211682 -0.003597480 -0.001605036 0.076116804 0.024626690 0.011231680 0.010933811 0.007849518 -0.003048148 -0.005792835 0.002817130 0.002650953 0.004748054 0.002798205 -0.003150269 -0.006431873 -0.000887910 -0.004225952 0.006161192 -0.001648328 0.003504856 -0.001619885 0.003445292 -0.000969300 -0.003835043 -0.001883196 0.001189665 0.001368765 0.003020382 0.001174665 0.003221470 -0.001373126 -0.001320591 0.004189326 0.000978700 -0.000329758 0.002011920 -0.006085858 0.002382411 -0.002731308 0.000709850 0.000429494 -0.001589804 -0.002115024 -0.001096000 -0.001885449 -0.008918108 -0.002287029 -0.001847997 -0.005134772 0.007683997 0.001990781 -0.007530030 0.002890064 0.083670784 0.012690574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.672030175141 -785.672103803762 -0.000073628622 -785.672103898163 -0.000000094401 -785.672104055000 -0.000000156837 -785.672104150330 -0.000000095330 -785.672104154158 -0.000000003829 -785.672104154206 -0.000000000048 -785.672104154274 -0.000000000069 -785.672104154279 -0.000000000005 -785.672104154 9 7.815942766400e+02 -4.218666713551e+03 1.454959543932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13233 0.85936 0.94550 0.90116 1.06674 1.12451 1.23757 0.28706 0.30278 0.40846 1.16044 0.82963 0.95235 0.76489 1.03337 0.86155 0.80852 0.16970 0.22541 0.22043 1.17424 0.81413 0.73079 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0.237603 0.240074 0.237540 0.250119 0.240676 0.255131 0.254296 0.221594 0.220722 0.246466 0.00000 2.22633851e+00 1.74530725e-01 2.23182595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6588 0.4436 0.5673 5.7044 -153.4181 -107.4258 -102.3797 -19.2513 9.0212 -5.5163 -32.3436 13.6487 18.6949 -19.2513 9.0212 -5.5163 424.3993 4.9708 -7.7720 56.0826 23.5563 14.5971 -26.8341 0.4284 -4.6939 -28.5636 -13463.0966 -830.0130 -582.0553 -1013.3159 378.7687 -13.1819 142.8148 -17.8672 162.4996 -1898.5324 -1737.4328 -238.0710 -64.3927 23.9696 1.9322 0 -785.6721042 7.333E-9 1.4E-5 -24.0466439,10.1474791,13.8991648,-14.3128732,6.7070497,-4.1012618 C01 [X(C17H15N1O1)] 2.2263385 0.1745307 0.2231826 @ 0.000016017 0.000007661 0.000004513 -0.000008082 -0.000004841 0.000000200 -0.000056252 0.000051137 0.000033541 0.000010475 -0.000015756 0.000025611 0.000043900 0.000037519 -0.000017124 0.000012944 -0.000036039 -0.000026883 0.000005889 -0.000001953 0.000003633 -0.000003514 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-0.000001490 234.18799999999987 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257867 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23160.inp" -scrdir="/scratch/" chk=000257867-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=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=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000042 0.096962 0.029633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.099298e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.4408206847 220 516 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.017442 0.000000 5.752936 7.919351 0.000000 6.704082 6.985309 1.561058 0.000000 6.688180 7.938605 1.522717 1.545707 0.000000 4.249446 9.166772 1.503938 2.660243 2.647507 0.000000 7.964788 5.495855 2.658362 1.489870 2.655818 3.912493 0.000000 3.686113 10.441184 2.553928 3.682150 3.158916 1.420527 5.070169 0.000000 3.761646 9.267106 2.532740 3.376841 3.859911 1.416570 4.379225 2.432730 0.000000 8.603736 4.915773 3.859172 2.517838 3.885114 4.875393 1.422610 6.076150 5.054952 0.000000 8.785127 4.915882 3.176492 2.554016 3.152014 4.603643 1.424056 5.721277 5.159703 2.439274 0.000000 2.383961 11.622416 3.847766 4.913319 4.539491 2.463645 6.295365 1.407109 2.816630 7.175130 7.019130 0.000000 2.499405 10.576211 3.840864 4.693893 5.063301 2.469491 5.755216 2.825569 1.412345 6.332143 6.571834 2.454566 0.000000 9.873289 3.573732 5.048666 3.819993 5.076465 6.140274 2.467461 7.388648 6.241520 1.406348 2.823816 8.500249 7.521450 0.000000 10.030887 3.573002 4.542847 3.841898 4.534897 5.923478 2.465369 7.096180 6.324983 2.819460 1.405581 8.366474 7.723472 2.453562 0.000000 1.403621 11.686966 4.352658 5.330247 5.336173 2.849094 6.586694 2.444287 2.442673 7.288002 7.385985 1.417150 1.418098 8.561478 8.643670 0.000000 10.539761 2.635377 5.338473 4.349989 5.352371 6.598819 2.860480 7.844576 6.809029 2.450329 2.452970 9.043227 8.159083 1.422372 1.423363 9.184919 0.000000 11.883951 1.196820 6.742150 5.788508 6.759403 7.995238 4.299036 9.259338 8.137195 3.767627 3.768666 10.447730 9.464213 2.483532 2.483494 10.542764 1.438557 0.000000 1.464705 13.357523 6.626579 7.484002 7.708938 5.154320 8.609929 4.895853 4.302394 9.089273 9.461804 3.725379 2.891145 10.277092 10.608059 2.452942 10.994667 12.270853 0.000000 6.278683 7.517808 1.098880 2.235427 2.228946 2.201355 2.779969 3.262988 2.951622 4.059635 2.827585 4.488628 4.272447 5.033524 4.096395 4.897019 5.059123 6.383941 7.069064 0.000000 6.366335 7.488867 2.245634 1.095730 2.239061 2.791773 2.185301 3.710982 3.294595 2.659342 3.488347 4.758329 4.445252 4.064061 4.650338 5.065746 4.892560 6.305726 7.089725 3.113610 0.000000 7.623357 7.636229 2.263053 2.269010 1.094097 3.551690 2.856741 4.008288 4.766323 4.173235 2.875586 5.412498 6.006725 5.159330 4.171848 6.273217 5.170101 6.499835 8.668197 2.524639 3.136967 0.000000 6.428545 8.851416 2.257588 2.257254 1.094201 2.856917 3.529439 2.925691 4.136902 4.582517 4.181315 4.209976 5.139693 5.848727 5.536695 5.165942 6.262034 7.671566 7.554402 3.146144 2.495718 1.839209 0.000000 4.549844 10.600206 2.767573 3.826536 2.873158 2.179128 5.216998 1.096001 3.428251 6.333017 5.748707 2.166486 3.921509 7.632771 7.150905 3.434288 8.000202 9.417072 5.855751 3.465516 3.979421 3.556638 2.447010 0.000000 4.660731 8.429010 2.731057 3.278838 4.122198 2.173988 3.940197 3.428330 1.096893 4.445212 4.704115 3.913516 2.170002 5.504442 5.714433 3.433923 6.073872 7.336023 4.957847 2.928580 3.250046 4.947994 4.603156 4.337119 0.000000 8.248250 5.732732 4.120716 2.715807 4.157465 4.867935 2.179135 6.002653 4.925437 1.096206 3.434556 6.973299 6.068464 2.165645 3.915662 7.004252 3.440130 4.646606 8.679391 4.548015 2.392232 4.662248 4.643941 6.336925 4.366536 0.000000 8.596512 5.723740 2.918132 2.788744 2.859192 4.386381 2.189046 5.360418 5.129303 3.439567 1.096124 6.699293 6.520562 3.919830 2.158595 7.199298 3.438054 4.640114 9.375661 2.374847 3.859697 2.344647 3.925057 5.266202 4.838282 4.350422 0.000000 2.560391 12.599807 4.740053 5.790359 5.224589 3.462338 7.214136 2.188458 3.910704 8.125001 7.909708 1.094283 3.436293 9.469621 9.282863 2.165374 10.002712 11.418279 4.021923 5.384589 5.624810 6.030450 4.736573 2.517448 5.007556 7.907511 7.523220 0.000000 2.791680 10.808696 4.703737 5.427958 5.989767 3.452138 6.331178 3.919665 2.171526 6.737030 7.162241 3.453788 1.094229 7.832305 8.200985 2.194106 8.514482 9.745600 2.589475 5.036237 5.123023 6.926978 6.127025 5.015614 2.486625 6.420087 7.206610 4.347613 0.000000 10.474413 3.552260 5.980921 4.693427 6.017917 6.959051 3.458427 8.209554 6.933263 2.176258 3.918467 9.247025 8.130453 1.094657 3.445040 9.214941 2.180679 2.706414 10.780775 6.030523 4.745113 6.166830 6.708323 8.506374 6.147708 2.498049 5.014456 10.223988 8.341991 0.000000 10.738698 3.547642 5.215127 4.726824 5.197612 6.619928 3.457017 7.741292 7.067967 3.914146 2.175105 9.030660 8.461385 3.443879 1.094697 9.352134 2.179955 2.703290 11.336648 4.607215 5.620311 4.660825 6.223726 7.731394 6.479977 5.010342 2.486844 9.918365 8.949578 4.347144 0.000000 2.133863 13.093865 6.612615 7.567657 7.841184 5.204756 8.580242 5.124418 4.226685 9.089089 9.315937 4.093568 2.876748 10.196728 10.398680 2.776664 10.817234 12.042021 1.107531 6.888845 7.294541 8.741047 7.832329 6.122465 4.750367 8.777089 9.204330 4.517650 2.384281 10.723866 11.064115 0.000000 2.133848 12.986302 6.626707 7.272625 7.682015 5.208557 8.345257 5.129135 4.229865 8.662249 9.312326 4.097255 2.878798 9.831841 10.410601 2.778722 10.660025 11.914025 1.107569 7.144363 6.750960 8.696037 7.527602 6.131159 4.752014 8.149304 9.353233 4.522953 2.383554 10.241498 11.211163 1.809676 0.000000 2.048268 14.455295 7.624610 8.498658 8.645512 6.133410 9.665303 5.717891 5.368335 10.149910 10.521419 4.431959 3.963505 11.353388 11.686845 3.328974 12.083997 13.366284 1.099791 8.083250 8.081358 9.600304 8.415380 6.598052 6.054174 9.712192 10.406620 4.487481 3.683324 11.846138 12.409546 1.804576 1.804588 0.000000 C17H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,14,15,10,11,8,9,12,13,5,18,17,7,6,16,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,18.1/rA:34ON1CCCC3C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s4;s6;s6;s7;s7;s8;s9;s10;s11;s1s12s13;s14s15;s2s17;s1;s3;s4;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1483035 0.1219254 0.1148498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8716 LenP2D= 28296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.75D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.438537959264 -785.520573047442 -0.082035088178 -785.559981873864 -0.039408826422 -785.129630614650 0.430351259214 -785.629828919467 -0.500198304817 -785.670940602305 -0.041111682838 -785.671819858594 -0.000879256289 -785.671913569898 -0.000093711305 -785.671941806133 -0.000028236235 -785.672051488819 -0.000109682685 -785.672051486209 0.000000002610 -785.672051678331 -0.000000192123 -785.672051758745 -0.000000080413 -785.672051813590 -0.000000054845 -785.672051815643 -0.000000002053 -785.672051815709 -0.000000000067 -785.672051815741 -0.000000000032 -785.672051816 17 7.815946205343e+02 -4.218667579074e+03 1.454960086039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907214. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 7.12D+02 1.43D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.87D+02 5.28D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.48D+00 1.37D-01. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 8.10D-04 2.67D-03. 75 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.89D-07 7.49D-05. 9 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.75D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.11D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.787 21.051 167.548 17.387 -8.070 118.891 558.792 68.797 330.946 51.378 -25.239 221.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2253.200S 2018-02-22T17:50:55.000+01:00 -18.79740 -14.01347 -9.96981 -9.95599 -9.95297 -9.94684 -9.94004 -9.93229 -9.93174 -9.92847 -9.92799 -9.92457 -9.92375 -9.91791 -9.91739 -9.91329 -9.91281 -9.91204 -9.90816 -0.97285 -0.83580 -0.81725 -0.79512 -0.77599 -0.71722 -0.69831 -0.69306 -0.68293 -0.64216 -0.61156 -0.57295 -0.56615 -0.55946 -0.53564 -0.51935 -0.51084 -0.48692 -0.46796 -0.45256 -0.43386 -0.42740 -0.41763 -0.41537 -0.40738 -0.39455 -0.38483 -0.38212 -0.37862 -0.36895 -0.36285 -0.34395 -0.33817 -0.32728 -0.32404 -0.32204 -0.31996 -0.29918 -0.29244 -0.29080 -0.28455 -0.27409 -0.27008 -0.24849 -0.23385 -0.22365 -0.19392 -0.08173 -0.05833 -0.04561 -0.03269 -0.01248 0.02172 0.03876 0.06908 0.07388 0.07711 0.08442 0.08706 0.08845 0.09542 0.09938 0.10699 0.10938 0.12516 0.13845 0.14283 0.14482 0.14681 0.15213 0.16317 0.17206 0.17391 0.17811 0.18383 0.19529 0.20368 0.20752 0.21765 0.22461 0.22665 0.23277 0.24152 0.25370 0.25696 0.26534 0.27426 0.28081 0.28527 0.28887 0.29432 0.29524 0.30387 0.31135 0.31714 0.32407 0.33188 0.33497 0.34637 0.35272 0.35580 0.36162 0.36862 0.37068 0.37445 0.37983 0.38203 0.38845 0.39217 0.39841 0.40041 0.40920 0.41137 0.41523 0.41913 0.42296 0.43058 0.43195 0.43729 0.44314 0.45167 0.45858 0.47285 0.50006 0.50801 0.50871 0.51312 0.53025 0.53239 0.57517 0.59167 0.61158 0.61374 0.61991 0.62834 0.62908 0.65339 0.65835 0.68809 0.69953 0.72097 0.72812 0.74964 0.77816 0.78128 0.78695 0.80444 0.84063 0.85270 0.85843 0.90849 0.91578 0.92395 0.95293 0.95953 0.96996 0.98224 0.99736 1.01553 1.02917 1.03752 1.04082 1.04393 1.05378 1.06712 1.08818 1.11396 1.13442 1.15339 1.16895 1.17689 1.20355 1.24367 1.27631 1.32292 1.34247 1.35118 1.37903 1.41460 1.44953 1.47231 1.77864 22.26247 22.33343 22.49152 22.50677 22.53073 22.55154 22.55745 22.57206 22.58781 22.61193 22.65120 22.67424 22.68419 22.71163 22.72122 22.76362 22.78190 31.48546 41.55319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.265466 -0.026303 -0.279758 -0.377615 -0.548287 0.479993 0.614619 -0.417766 -0.410474 -0.430500 -0.411424 -0.352525 -0.361404 -0.377760 -0.390553 0.318604 0.389846 -0.262080 -0.537502 0.262377 0.248740 0.244292 0.246973 0.239858 0.237612 0.240051 0.237490 0.250147 0.240633 0.255128 0.254287 0.221593 0.220723 0.246451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.265466 -0.026303 -0.017381 -0.128875 -0.057022 0.479993 0.614619 -0.177907 -0.172862 -0.190449 -0.173934 -0.102379 -0.120771 -0.122631 -0.136266 0.318604 0.389846 -0.262080 0.151265 0.00000 2.22553786e+00 5.48472226e-02 2.85561280e-01 3.31787360e+02 2.10514695e+01 1.67547629e+02 1.73865515e+01 -8.06979801e+00 1.18890728e+02 -11.3880 -5.5147 -3.9430 0.0007 0.0008 0.0009 7.0497 28.5018 42.6094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.6248 28.3796 42.5585 67.0667 78.9662 116.6460 118.6804 155.1214 185.1031 204.0779 233.6834 247.2294 284.3111 338.3651 369.1457 404.0381 413.9859 419.6073 436.7896 471.4621 486.8155 520.0529 548.2475 548.6469 569.3074 630.4300 641.3652 674.4119 684.5095 734.0548 745.8546 781.1201 793.0854 817.0285 824.2611 838.7393 846.9609 861.5730 905.5908 940.2741 945.4769 966.2450 970.0868 978.5186 986.5567 993.7161 1006.8762 1012.6004 1070.2953 1072.8395 1101.9069 1111.3683 1112.5883 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