Gaussian 09 GINC-KIMIK2026 CBGUSER 000014376 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.14140639999988 0 1 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5342.inp" -scrdir="/scratch/" chk=000014376.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000014376 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 19 19 16 16 14 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 1 1 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1 1 0 0 2 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 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 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 16 17 18 35 18 6 7 8 10 12 16 19 20 17 21 22 10 11 13 23 14 24 25 15 26 15 27 18 28 29 30 31 32 33 34 1.3603 1.3605 1.3558 0.981 1.2244 1.4105 1.4495 1.4492 1.3951 1.3949 1.5152 1.0954 1.0978 1.5153 1.0977 1.0954 1.3949 1.4911 1.3949 1.0846 1.5333 1.0986 1.0987 1.3948 1.0843 1.3948 1.0868 1.5096 1.0959 1.096 1.0861 1.0927 1.0939 1.0925 1.0939 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 A59 A60 A61 18 6 6 7 5 5 10 5 5 5 16 16 19 5 5 5 17 17 21 10 10 11 6 6 9 9 9 9 14 14 24 6 6 15 9 9 15 11 11 11 18 18 28 12 12 13 1 1 1 7 7 31 2 2 2 8 8 33 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 35 7 8 8 10 12 12 16 19 20 19 20 20 17 21 22 21 22 22 11 13 13 9 23 23 14 24 25 24 25 25 15 26 26 15 27 27 18 28 29 28 29 29 13 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 14 14 111.9284 120.4119 120.4225 119.1625 120.0213 119.9841 119.9946 110.0922 112.8598 109.1504 112.1483 107.7493 104.5416 110.0912 109.2318 112.786 107.7455 112.0878 104.6103 120.0146 120.0028 119.9825 119.9898 122.9165 117.0936 113.7434 109.4079 109.3357 109.5751 109.7105 104.6741 120.0103 123.6844 116.3052 120.0085 120.7052 119.2862 111.6608 110.0874 109.9473 108.0935 108.2951 108.6781 119.9941 120.0507 119.9553 109.0313 107.4815 107.6425 113.5243 110.5886 108.3672 109.025 107.4538 107.6284 113.5832 110.5782 108.3628 123.2804 112.8987 123.8068 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 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 D78 D79 D80 D81 35 35 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 12 12 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 9 24 24 24 25 25 25 6 6 26 26 9 9 27 27 11 11 28 28 29 29 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 4 14 10 12 10 12 16 19 20 16 19 20 17 21 22 17 21 22 9 23 9 23 15 26 15 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 23 6 23 14 24 25 14 24 25 15 27 15 27 18 28 29 18 28 29 18 28 29 13 30 13 30 12 30 12 30 3 4 3 4 3 4 0.502 179.1833 -0.6286 179.348 -179.9879 -0.0113 -81.1289 45.0187 160.7945 98.2385 -135.6139 -19.8381 -81.1136 160.766 44.8971 99.5191 -18.6012 -134.4701 179.9805 0.1036 0.004 -179.873 -179.9764 -0.101 0.0002 179.8756 -59.6273 60.1564 -177.7947 173.8245 -66.3918 55.6571 59.3101 179.0938 -58.8574 -59.6374 60.1448 -177.7777 59.3954 179.1776 -58.7449 173.9581 -66.2597 55.8178 179.9722 -0.1438 -0.0032 179.8808 89.9945 -147.1142 -33.0184 -90.0301 32.8612 146.9569 -0.0019 -179.8767 -179.9773 0.148 -178.5305 -58.4611 61.2403 58.6698 178.7393 -61.5593 -55.7229 64.3466 -175.952 -0.0053 179.9482 -179.8896 0.0639 0.0061 -179.9474 179.8827 -0.0709 -178.046 0.6273 60.72 -120.6067 -56.8525 121.8208 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 187 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8871 LenP2D= 28742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00130 0.00313 0.00386 0.00537 0.00567 0.01072 0.01175 0.01671 0.01979 0.02103 0.02150 0.02156 0.02158 0.02164 0.02197 0.02256 0.02292 0.02484 0.03646 0.04189 0.04317 0.04540 0.04725 0.05137 0.05240 0.05508 0.05610 0.05618 0.05682 0.06006 0.06115 0.09304 0.09552 0.09718 0.09809 0.12420 0.12821 0.13109 0.13289 0.15453 0.15635 0.16001 0.16006 0.16016 0.16029 0.16085 0.16091 0.16238 0.21059 0.21839 0.21955 0.21988 0.22198 0.22320 0.22440 0.23481 0.23735 0.24449 0.24962 0.25077 0.25575 0.28398 0.29058 0.30031 0.30840 0.31317 0.33729 0.33783 0.33859 0.33875 0.33965 0.33991 0.34088 0.34241 0.34260 0.34366 0.34469 0.34525 0.34819 0.35040 0.35229 0.35305 0.35711 0.36507 0.37655 0.39107 0.39521 0.42608 0.42814 0.46200 0.46402 0.47370 0.47982 0.51102 0.52395 0.52880 0.53526 0.92748 RFO step: Lambda=-8.88918996D-09. 1 2 0.00028855 0.00000008 0.00000007 0.00000003 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 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 A61 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 D78 D79 D80 D81 2.78149 2.78109 2.65552 1.88221 2.36338 2.66069 2.77706 2.77727 2.70526 2.70392 2.89571 2.09192 2.08581 2.89608 2.08567 2.09189 2.66947 2.87866 2.68012 2.06934 2.92495 2.09003 2.08748 2.66233 2.06660 2.66598 2.07149 2.86402 2.09311 2.08978 2.07174 2.08539 2.09028 2.08510 2.09032 1.90428 2.12456 2.12025 2.03829 2.11714 2.11776 2.04829 1.98793 1.92557 1.89208 1.90324 1.89588 1.85415 1.98867 1.89124 1.92420 1.89709 1.90353 1.85410 2.09724 2.08680 2.09871 2.12806 2.10105 2.05408 1.94606 1.92641 1.93543 1.89700 1.90063 1.85564 2.10379 2.11130 2.06800 2.08179 2.09856 2.10275 1.96854 1.93045 1.94254 1.88479 1.89218 1.83983 2.11761 2.07392 2.09157 1.89191 1.85706 1.85966 1.96521 1.94601 1.93801 1.89193 1.85809 1.85966 1.96468 1.94524 1.93838 2.12548 1.93678 2.22090 0.00665 -3.12850 0.10789 -3.03054 -3.04843 0.09633 -1.52317 0.62380 2.64743 1.63249 -2.50372 -0.48009 -1.50388 2.66531 0.64297 1.62368 -0.49032 -2.51266 -3.13059 0.01185 0.00796 -3.13279 3.13664 0.01004 -0.00191 -3.12851 -1.19110 0.85857 3.05041 2.93297 -1.30055 0.89129 0.91936 2.96903 -1.12232 -1.19346 0.85717 3.04848 0.91728 2.96791 -1.12396 2.93165 -1.30091 0.89040 -3.11769 0.02309 -0.00762 3.13316 1.78886 -2.38403 -0.33228 -1.32100 0.78930 2.84105 0.00104 3.12916 3.11108 -0.04398 -3.11477 -1.00192 1.03719 1.04102 -3.12931 -1.09020 -0.97356 1.13929 -3.10479 -0.00448 -3.13186 3.12249 -0.00489 0.00495 3.13219 -3.12315 0.00410 -3.03052 0.11795 1.11402 -2.02069 -0.87120 2.27727 -0.00004 0.00000 0.00005 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 -0.00001 -0.00001 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 0.00000 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 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-0.00004 0.00000 -0.00009 -0.00006 0.00022 0.00020 0.00017 0.00025 0.00024 0.00021 0.00021 0.00019 0.00017 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00044 0.00043 0.00046 0.00046 0.00045 0.00044 -0.00006 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00002 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-0.00010 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00004 0.00008 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00007 0.00003 0.00001 -0.00007 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00003 0.00003 0.00005 0.00006 0.00021 0.00020 -0.00010 -0.00010 -0.00036 -0.00045 -0.00046 -0.00007 -0.00016 -0.00017 0.00022 0.00019 0.00023 -0.00007 -0.00010 -0.00006 0.00008 0.00011 0.00008 0.00011 -0.00008 -0.00015 -0.00008 -0.00015 0.00017 0.00021 0.00012 0.00025 0.00029 0.00020 0.00023 0.00027 0.00018 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00008 -0.00006 -0.00007 -0.00006 0.00007 0.00004 -0.00003 -0.00006 -0.00029 -0.00034 -0.00027 -0.00019 -0.00025 -0.00017 -0.00004 -0.00001 -0.00014 -0.00011 0.00027 0.00023 0.00021 0.00031 0.00026 0.00025 0.00027 0.00023 0.00021 0.00001 0.00001 0.00008 0.00008 0.00005 0.00005 0.00002 0.00003 0.00067 0.00068 0.00072 0.00073 0.00068 0.00069 2.78138 2.78107 2.65563 1.88222 2.36338 2.66065 2.77710 2.77730 2.70528 2.70394 2.89570 2.09192 2.08580 2.89607 2.08567 2.09189 2.66947 2.87866 2.68010 2.06934 2.92501 2.09003 2.08747 2.66232 2.06660 2.66598 2.07148 2.86396 2.09311 2.08977 2.07174 2.08540 2.09028 2.08509 2.09031 1.90418 2.12462 2.12023 2.03824 2.11719 2.11774 2.04825 1.98790 1.92555 1.89210 1.90320 1.89596 1.85414 1.98865 1.89124 1.92417 1.89712 1.90356 1.85409 2.09722 2.08682 2.09871 2.12806 2.10105 2.05407 1.94602 1.92641 1.93546 1.89697 1.90063 1.85569 2.10381 2.11128 2.06800 2.08177 2.09857 2.10277 1.96854 1.93042 1.94251 1.88478 1.89225 1.83985 2.11762 2.07390 2.09158 1.89198 1.85710 1.85967 1.96514 1.94600 1.93798 1.89194 1.85808 1.85965 1.96467 1.94525 1.93838 2.12542 1.93681 2.22093 0.00670 -3.12844 0.10810 -3.03033 -3.04853 0.09623 -1.52354 0.62335 2.64697 1.63242 -2.50388 -0.48026 -1.50366 2.66550 0.64319 1.62362 -0.49042 -2.51272 -3.13050 0.01196 0.00805 -3.13267 3.13657 0.00990 -0.00198 -3.12866 -1.19094 0.85878 3.05053 2.93321 -1.30026 0.89149 0.91959 2.96930 -1.12213 -1.19355 0.85707 3.04839 0.91720 2.96783 -1.12404 2.93158 -1.30098 0.89034 -3.11762 0.02313 -0.00764 3.13310 1.78857 -2.38437 -0.33255 -1.32119 0.78906 2.84088 0.00100 3.12915 3.11094 -0.04409 -3.11450 -1.00170 1.03740 1.04133 -3.12905 -1.08995 -0.97329 1.13951 -3.10457 -0.00446 -3.13185 3.12257 -0.00482 0.00499 3.13224 -3.12313 0.00412 -3.02986 0.11863 1.11474 -2.01996 -0.87053 2.27796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001916 0.000289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146356e-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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 16 17 18 35 18 6 7 8 10 12 16 19 20 17 21 22 10 11 13 23 14 24 25 15 26 15 27 18 28 29 30 31 32 33 34 1.4719 1.4717 1.4052 0.996 1.2506 1.408 1.4696 1.4697 1.4316 1.4309 1.5323 1.107 1.1038 1.5325 1.1037 1.107 1.4126 1.5233 1.4183 1.095 1.5478 1.106 1.1046 1.4088 1.0936 1.4108 1.0962 1.5156 1.1076 1.1059 1.0963 1.1035 1.1061 1.1034 1.1061 -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 A59 A60 A61 18 6 6 7 5 5 10 5 5 5 16 16 19 5 5 5 17 17 21 10 10 11 6 6 9 9 9 9 14 14 24 6 6 15 9 9 15 11 11 11 18 18 28 12 12 13 1 1 1 7 7 31 2 2 2 8 8 33 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 35 7 8 8 10 12 12 16 19 20 19 20 20 17 21 22 21 22 22 11 13 13 9 23 23 14 24 25 24 25 25 15 26 26 15 27 27 18 28 29 28 29 29 13 30 30 7 31 32 31 32 32 8 33 34 33 34 34 4 14 14 109.1073 121.7283 121.4813 116.7854 121.303 121.3385 117.3582 113.9001 110.327 108.4083 109.0475 108.6259 106.2348 113.9423 108.3602 110.2486 108.695 109.0642 106.2322 120.1631 119.5647 120.2474 121.9287 120.3814 117.6898 111.5012 110.3749 110.8921 108.6901 108.8983 106.3204 120.5384 120.9686 118.4876 119.2778 120.2388 120.4788 112.7893 110.6067 111.2992 107.9908 108.4142 105.4147 121.3302 118.8268 119.838 108.3985 106.4019 106.5508 112.5982 111.498 111.0397 108.3997 106.4607 106.5505 112.5676 111.454 111.061 121.7811 110.9693 127.2484 -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 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 D78 D79 D80 35 35 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 12 12 5 5 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 11 11 13 13 10 10 10 13 13 13 10 10 11 11 9 9 9 24 24 24 25 25 25 6 6 26 26 9 9 27 27 11 11 28 28 29 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 4 14 10 12 10 12 16 19 20 16 19 20 17 21 22 17 21 22 9 23 9 23 15 26 15 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 6 23 6 23 14 24 25 14 24 25 15 27 15 27 18 28 29 18 28 29 18 28 29 13 30 13 30 12 30 12 30 3 4 3 4 3 0.381 -179.2497 6.1819 -173.6369 -174.662 5.5193 -87.2714 35.7414 151.6866 93.5347 -143.4525 -27.5073 -86.1659 152.7108 36.8394 93.0301 -28.0932 -143.9647 -179.3694 0.6789 0.4564 -179.4954 179.7164 0.5753 -0.1092 -179.2503 -68.2453 49.1922 174.7754 168.0466 -74.516 51.0673 52.6754 170.1129 -64.3039 -68.3804 49.1121 174.665 52.5564 170.049 -64.3981 167.9709 -74.5365 51.0164 -178.6303 1.3227 -0.4364 179.5166 102.494 -136.5948 -19.0383 -75.6876 45.2237 162.7801 0.0594 179.2878 178.2518 -2.5198 -178.4632 -57.406 59.4265 59.6463 -179.2965 -62.4639 -55.781 65.2763 -177.8912 -0.2565 -179.4425 178.9056 -0.2804 0.2834 179.4612 -178.9431 0.2347 -173.6363 6.7581 63.8287 -115.7769 -49.9162 -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|-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 0 240.14140639999988 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.778730 0.000000 8.080696 10.269455 0.000000 8.316184 9.464617 2.271341 0.000000 2.787812 2.787806 7.836670 7.447898 0.000000 3.716637 3.716568 6.898497 6.460545 1.410545 0.000000 2.343188 3.178200 7.719284 7.308503 1.449455 2.482033 0.000000 3.158530 2.343282 9.155313 8.836094 1.449249 2.481985 2.499691 0.000000 5.424702 5.810746 4.919007 4.271614 3.705585 2.416077 4.237428 4.898050 0.000000 4.194561 4.683088 5.657172 5.095200 2.429993 1.395054 2.842600 3.757518 1.394935 0.000000 6.313436 6.987576 3.731506 2.786811 4.929708 3.781787 5.137646 6.235652 1.491082 2.500011 0.000000 4.676126 4.186978 7.440619 7.056700 2.429437 1.394937 3.757193 2.841842 2.789660 2.416136 4.280742 0.000000 6.121943 6.122103 5.654491 5.129140 4.200296 2.789751 5.090212 5.089655 1.394888 2.416092 2.499566 2.415765 0.000000 6.420089 8.033407 2.389525 2.415533 5.652438 4.591231 5.754944 6.951384 2.532865 3.362049 1.533293 5.095525 3.361904 0.000000 5.805033 5.418920 6.896063 6.487130 3.705244 2.416119 4.898121 4.236548 2.416006 2.789972 3.781349 1.394812 1.394757 4.590933 0.000000 1.360343 4.574136 7.189460 7.197990 2.430145 3.189768 1.515179 3.362203 4.578749 3.298895 5.302032 4.421378 5.507947 5.507765 5.443351 0.000000 4.560783 1.360496 10.055480 9.439018 2.430028 3.189634 3.374048 1.515256 5.446877 4.426029 6.790911 3.292389 5.507467 7.755397 4.573758 4.583628 0.000000 7.612666 9.248424 1.355780 1.224367 6.978813 5.982528 6.901343 8.333439 3.860152 4.669754 2.517672 6.547091 4.687994 1.509615 5.996556 6.608105 9.094272 0.000000 3.301872 3.450098 7.352516 6.675657 2.129390 2.732346 1.095365 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5.013762 2.163494 3.990190 6.693274 0.000000 2.606347 2.564941 9.271196 8.539230 2.098170 3.359374 1.103761 2.556007 5.343079 3.945529 6.285297 4.523559 6.127076 7.171870 5.772289 2.155633 3.105933 8.279098 1.768316 0.000000 2.571470 2.606582 9.850778 9.587968 2.097600 3.360113 2.557732 1.103690 5.795760 4.528633 7.058157 3.943663 6.136290 7.720828 5.339480 3.111273 2.156647 9.050541 3.592122 2.338842 0.000000 3.708785 3.386134 9.249338 9.186249 2.124019 2.687450 3.365802 1.106982 5.043776 4.063901 6.472542 2.645106 5.009994 7.065357 3.976429 3.997582 2.163868 8.516203 4.217324 3.591307 1.768214 0.000000 4.242020 5.277540 5.770001 4.995252 2.729206 2.198676 2.588144 4.191704 2.152273 1.095049 2.709386 3.448685 3.424201 3.607073 3.899814 2.934973 5.066401 4.690667 2.079980 3.628205 4.686495 4.615789 0.000000 7.744902 8.093528 4.045012 2.888073 5.792113 4.584557 6.095226 7.081190 2.171842 3.355814 1.105996 4.869639 2.768713 2.171662 4.133367 6.507953 7.652920 2.786932 5.447208 7.066043 7.867321 7.196282 3.611076 0.000000 6.479568 7.400638 4.091360 2.764956 5.000038 4.084384 4.928970 6.428036 2.177366 2.659905 1.104649 4.866287 3.450697 2.173377 4.608469 5.135929 7.163938 2.759618 4.211348 5.914361 7.026653 6.715497 2.377947 1.769213 0.000000 5.296645 4.235206 8.456944 8.323081 2.738721 2.203104 4.200066 2.592490 3.930082 3.451142 5.453165 1.093597 3.433538 6.171116 2.156511 5.084914 2.926251 7.662220 4.620685 4.689777 3.634043 2.087512 4.377632 5.936673 5.945127 0.000000 7.697522 7.656585 5.236394 5.106105 5.373592 3.965672 6.269014 6.270744 2.186082 3.442107 2.762833 3.449705 1.096183 3.243628 2.181903 6.816205 6.785425 4.461593 6.004766 7.204801 7.216381 6.023053 4.327813 2.630838 3.802830 4.331177 0.000000 6.285915 8.346421 2.680395 3.138393 5.434601 4.479613 5.606180 6.677969 2.780370 3.337172 2.197579 5.019336 3.612294 1.107626 4.653023 5.283249 7.788190 2.135597 5.345020 6.707320 7.170682 6.619281 3.331256 3.098104 2.555342 6.026397 3.849077 0.000000 7.606446 8.994548 2.579939 3.212854 6.201300 4.973782 6.675896 7.343358 2.806078 3.940791 2.205032 5.064696 3.010829 1.105863 4.228812 6.642887 8.274185 2.139803 6.379934 7.762784 8.028432 7.146038 4.314762 2.543462 3.103155 6.061480 2.739315 1.760944 0.000000 7.187447 6.440590 7.391308 7.417909 4.634517 3.450787 5.943956 4.956018 3.436452 3.901449 4.723736 2.162452 2.175149 5.280059 1.096317 6.696138 5.257640 6.697966 6.037740 6.667337 5.986079 4.444512 4.996116 4.867387 5.576124 2.459066 2.512264 5.488436 4.814267 0.000000 2.074035 5.304486 6.818144 6.637512 2.750553 3.149114 2.205782 3.777333 4.202215 3.031961 4.818035 4.396279 5.195593 5.087228 5.257058 1.103541 5.112764 6.120865 2.633492 3.092367 3.690753 4.141526 2.519615 5.869938 4.527938 4.962084 6.159795 4.289514 5.706614 6.254623 0.000000 2.077885 5.097843 8.079410 7.536137 3.469127 4.285417 2.194062 4.345951 5.482278 4.200591 5.959066 5.654001 6.595591 6.435838 6.649427 1.106130 5.406542 7.271687 2.466970 2.542612 3.973568 5.046439 3.420114 6.931312 5.389236 6.121109 7.583903 5.724899 7.206804 7.671066 1.821482 0.000000 5.305879 2.074509 10.098073 9.482178 2.750531 3.131090 3.770843 2.205458 5.245098 4.373394 6.647093 3.004736 5.160335 7.713159 4.164644 5.109958 1.103387 9.085687 4.130698 3.683897 3.092649 2.633523 4.936626 7.071326 6.796581 2.504650 6.109224 7.590126 7.871453 4.563129 5.496589 5.930897 0.000000 5.104608 2.077713 11.295679 10.880102 3.469378 4.273994 4.343212 2.193695 6.653229 5.641769 8.082622 4.180740 6.578502 8.981451 5.461840 5.408849 1.106148 10.391275 5.040085 3.969236 2.543783 2.466428 6.104374 8.635310 8.208465 3.407975 7.557026 8.682157 9.123189 5.762311 5.936138 6.230887 1.821602 0.000000 9.608884 11.737956 0.996022 2.393082 8.932210 7.935266 8.942772 10.229143 5.789164 6.659568 4.512792 8.367658 6.398047 3.274392 7.683520 8.538505 11.266018 1.970552 8.480607 10.014421 10.718778 10.183208 6.513924 4.657361 4.680401 9.402395 6.083817 3.577427 3.512928 8.319789 7.573344 8.714692 10.967587 12.194585 0.000000 0.6693078 0.1652849 0.1448825 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= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8747 LenP2D= 28201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.026868613662 -909.044550684660 -0.017682070998 -909.237765383853 -0.193214699193 -908.567077730502 0.670687653350 -909.278333037192 -0.711255306690 -909.345005954523 -0.066672917330 -909.346553833395 -0.001547878873 -909.346618088352 -0.000064254956 -909.346629257306 -0.000011168955 -909.346571815173 0.000057442133 -909.346571925690 -0.000000110516 -909.346572098293 -0.000000172603 -909.346572282028 -0.000000183735 -909.346572304138 -0.000000022110 -909.346572305926 -0.000000001788 -909.346572305941 -0.000000000015 -909.346572305977 -0.000000000035 -909.346572306 17 9.064373785517e+02 -4.784809709162e+03 1.642365777772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.98635925e-02 -2.05850740e-01 5.58145824e-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 35 9 9 8 8 7 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 1 1 0.047454086 -0.008173402 0.055608130 0.006946972 -0.034200083 -0.064797666 -0.006242156 -0.013795556 0.028477320 -0.017964517 0.006006411 -0.041495226 -0.010781604 0.008031537 0.001565743 0.031475037 -0.025659605 -0.004869767 0.006988764 -0.001713517 -0.000331403 0.003510337 -0.005537820 -0.001462607 -0.004064034 -0.001468860 -0.000684660 -0.015848400 -0.001797284 -0.003663247 -0.008034908 0.000506222 -0.012117027 0.002500191 0.022927301 0.012350315 -0.007096794 0.012912634 0.006085611 -0.000165406 -0.000206057 -0.001675418 0.000531822 0.002674323 0.002698443 -0.040824210 -0.005521099 -0.043166630 0.005114751 0.033106218 0.049005975 0.026385399 0.010667449 0.011544156 -0.006669969 0.001408740 -0.003777922 0.004989421 0.000082460 -0.000406004 0.000931372 -0.004867473 -0.000597041 -0.001861242 0.005437373 0.005398930 0.001898033 -0.005204936 -0.003299048 -0.004484424 0.002832141 0.000273987 -0.001893904 -0.004822083 -0.003021745 0.006943325 -0.002572014 0.000279618 -0.006203644 0.003050888 -0.000735993 0.003056935 -0.004161004 0.006254467 0.000541049 0.000046389 0.007784143 0.001745826 0.005556017 0.002982168 -0.008295265 0.005357498 0.000197276 -0.002873880 -0.008907138 -0.007073209 -0.006937522 0.006636619 0.002477046 0.009302301 0.003674909 0.006154839 -0.010073740 -0.002307199 -0.005963556 0.064797666 0.015901159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.374588882238 -909.374676889962 -0.000088007724 -909.374677425137 -0.000000535175 -909.374706885221 -0.000029460084 -909.374705376748 0.000001508472 -909.374707491742 -0.000002114994 -909.374707445641 0.000000046101 -909.374707531652 -0.000000086011 -909.374707534033 -0.000000002380 -909.374707534174 -0.000000000142 -909.374707534193 -0.000000000018 -909.374707534 11 9.050225984198e+02 -4.711477690265e+03 1.606583154537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 O O V V V V V V V V V V 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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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 H 1S 2S 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 35 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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|35 H 1S|2S 1.13100 0.86141 1.01955 0.93447 1.24254 1.39486 1.27057 0.44432 0.50170 0.44512 1.13100 0.86141 1.01953 0.93447 1.38624 1.32437 1.19746 0.49680 0.48002 0.41405 1.13238 0.85936 0.95538 0.88959 1.03606 1.23504 1.17010 0.25187 0.48166 0.40365 1.13255 0.85916 0.97805 0.85345 1.25287 1.04479 1.07614 0.41596 0.37878 0.24115 1.15907 0.83121 0.80414 0.72556 0.95400 1.01135 1.13436 0.07386 0.17300 0.30086 1.17441 0.81405 0.76624 0.30819 0.86628 0.87368 0.82559 -0.09792 -0.09957 0.10391 1.17427 0.81424 0.73482 0.63917 0.97266 0.80507 0.87961 0.25088 0.05501 0.13264 1.17428 0.81424 0.73492 0.63879 0.81130 0.94460 0.90090 0.09090 0.20001 0.14647 1.17442 0.81392 0.75607 0.40335 0.89783 0.88793 0.78761 -0.18775 -0.17457 0.09251 1.17429 0.81396 0.74041 0.57372 0.89530 0.90444 0.84256 0.13346 0.24302 0.28061 1.17424 0.81418 0.72031 0.70202 0.87016 0.93060 0.88070 0.10564 0.24320 0.12882 1.17430 0.81412 0.74387 0.54441 0.92662 0.87680 0.83566 0.12858 0.10658 0.24026 1.17433 0.81410 0.74519 0.55149 0.91632 0.89160 0.82315 0.18379 0.12398 0.21417 1.17425 0.81417 0.72890 0.63497 0.85182 0.92558 0.90790 0.09329 0.21801 0.14021 1.17442 0.81408 0.75406 0.53629 0.91010 0.90088 0.79185 -0.01897 0.16177 0.21720 1.17455 0.81415 0.76552 0.58869 0.78433 0.92884 0.81228 0.10000 0.11807 0.10401 1.17455 0.81415 0.76539 0.58846 0.93617 0.86106 0.72860 0.14517 0.10734 0.06908 1.17473 0.81396 0.81255 0.24146 0.86798 0.72305 0.81797 0.12038 0.17860 0.06316 0.51098 0.26552 0.50945 0.20802 0.50946 0.21035 0.51094 0.26783 0.51897 0.25492 0.51073 0.25970 0.51258 0.25718 0.51909 0.25918 0.51616 0.24919 0.50503 0.23038 0.50630 0.22625 0.51692 0.26437 0.51436 0.26051 0.51376 0.28309 0.51383 0.26010 0.51383 0.28399 0.47322 0.15062 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 35 F F O O N 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 H H -0.245528 -0.245352 -0.415098 -0.232895 -0.167409 0.465124 -0.458375 -0.456405 0.548684 -0.601766 -0.569874 -0.391187 -0.438109 -0.489095 -0.241663 -0.190425 -0.189961 0.186152 0.223507 0.282521 0.280187 0.221227 0.226112 0.229569 0.230241 0.221738 0.234649 0.264585 0.267451 0.218709 0.225131 0.203154 0.226071 0.202176 0.376156 0.00000 -6.71067322e-02 2.55417464e-01 5.93388056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1706 0.6492 1.5082 1.6509 -105.8728 -101.5871 -115.3033 8.6916 -0.9096 7.8283 1.7149 6.0007 -7.7156 8.6916 -0.9096 7.8283 -85.5116 21.5094 -1.7077 -20.9789 28.6750 85.5827 15.6998 5.8122 -10.4829 26.5889 -6083.6874 -1530.6834 -506.2410 392.8683 2.4330 144.2052 31.7229 54.6358 -56.9192 -1329.6550 -1426.7501 -340.4477 -13.7088 -42.5579 10.1747 0 -909.3747075 8.17E-9 1.229E-5 1.2750129,4.4613579,-5.7363708,6.4620256,-0.6762682,5.8201364 C01 [X(C13H17F2N1O2)] -0.0671067 0.2554175 0.5933881 @ -0.000024042 0.000009312 -0.000033737 -0.000000562 0.000013225 0.000005263 -0.000025802 -0.000020520 0.000037216 -0.000002822 -0.000005190 0.000005106 -0.000023763 0.000014952 0.000009842 0.000017452 -0.000010544 -0.000005138 0.000009815 -0.000008342 -0.000011928 0.000014562 0.000009235 -0.000000371 0.000003713 0.000003577 0.000004027 -0.000009231 0.000003351 -0.000000482 0.000007331 0.000001142 -0.000013596 -0.000007700 0.000007018 0.000004114 -0.000009236 -0.000005800 0.000004987 -0.000020816 -0.000017303 0.000008850 -0.000001933 -0.000005637 0.000006811 0.000039514 -0.000003780 0.000021619 -0.000003655 0.000007933 0.000005077 0.000046073 0.000004408 -0.000044645 0.000003109 0.000007882 -0.000001479 0.000001271 0.000011363 -0.000008227 -0.000000437 0.000004735 -0.000000990 -0.000003498 -0.000003349 0.000003747 0.000000371 0.000003152 0.000000385 -0.000002838 -0.000001689 0.000006163 0.000001146 0.000000681 0.000000722 -0.000003236 -0.000002850 0.000010188 -0.000003201 -0.000005003 0.000006230 0.000000983 -0.000006651 -0.000004731 0.000001268 -0.000006846 -0.000000962 -0.000005065 -0.000004368 0.000010062 0.000001656 0.000001054 -0.000010526 0.000005205 0.000004531 -0.000008954 -0.000001641 0.000005996 0.000005479 -0.000003659 0.000007481 0.000001929 -0.000000330 -0.000013155 -0.000012053 240.14140639999988 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000014376 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17F2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.14140639999988 0 1 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27705.inp" -scrdir="/scratch/" chk=000014376-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 000014376 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 19 19 16 16 14 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 1 1 18.9984033 18.9984033 15.9949146 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 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 1.0078250 1.0078250 1 1 0 0 2 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 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 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| 0.000158 0.000046 0.084126 0.012884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.677065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.4972181787 214 500 214 68 68 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 35 35 35 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 0 240.14140639999988 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.596997 0.000000 8.838892 10.928268 0.000000 8.704420 10.156386 2.321647 0.000000 3.014097 3.016331 8.079973 7.628448 0.000000 4.075779 4.065240 7.053393 6.649188 1.407976 0.000000 2.436869 3.245877 8.183374 7.528986 1.469555 2.513608 0.000000 3.250853 2.436876 9.339877 9.031055 1.469668 2.510685 2.503219 0.000000 5.884213 6.314255 4.944807 4.413831 3.773357 2.486741 4.338769 4.996367 0.000000 4.575136 5.129642 5.828836 5.246470 2.475124 1.431562 2.927751 3.826474 1.412625 0.000000 6.740243 7.540436 3.786011 2.907716 5.019491 3.876255 5.259212 6.353970 1.523322 2.545291 0.000000 5.143110 4.557144 7.437124 7.232409 2.474935 1.430853 3.827225 2.922242 2.837129 2.445274 4.360146 0.000000 6.653427 6.625500 5.508911 5.280498 4.277527 2.869578 5.199216 5.201823 1.418259 2.446223 2.551191 2.458063 0.000000 7.087494 8.617454 2.407489 2.481050 5.834735 4.720691 6.084318 7.106584 2.538629 3.488408 1.547819 5.115685 3.251301 0.000000 6.322874 5.851205 6.756124 6.644072 3.758395 2.465919 4.977420 4.330423 2.441055 2.805188 3.840817 1.408845 1.410775 4.508456 0.000000 1.471902 4.543930 7.808628 7.422023 2.516409 3.354188 1.532344 3.389367 4.816176 3.488147 5.519741 4.661378 5.791442 5.996286 5.709935 0.000000 4.547736 1.471690 10.391593 9.864828 2.517272 3.342144 3.385388 1.532539 5.709807 4.647762 7.094889 3.468788 5.770794 8.058425 4.790354 4.595037 0.000000 8.182791 9.875813 1.405240 1.250648 7.156426 6.117344 7.212393 8.490319 3.895346 4.793443 2.551470 6.594313 4.640321 1.515575 5.962806 7.018340 9.431469 0.000000 3.386172 3.700643 7.784128 6.852012 2.124915 2.688002 1.106999 3.364427 3.969948 2.645794 4.691490 4.061497 4.994485 5.683774 5.013762 2.163494 3.990189 6.693275 0.000000 2.606347 2.564941 9.271196 8.539230 2.098170 3.359374 1.103761 2.556007 5.343080 3.945530 6.285296 4.523559 6.127077 7.171870 5.772290 2.155632 3.105933 8.279098 1.768316 0.000000 2.571471 2.606582 9.850778 9.587969 2.097599 3.360114 2.557732 1.103690 5.795760 4.528633 7.058157 3.943663 6.136291 7.720828 5.339480 3.111273 2.156647 9.050542 3.592122 2.338842 0.000000 3.708786 3.386134 9.249339 9.186249 2.124019 2.687450 3.365802 1.106982 5.043776 4.063901 6.472541 2.645106 5.009994 7.065357 3.976429 3.997582 2.163868 8.516203 4.217323 3.591307 1.768215 0.000000 4.242020 5.277539 5.770002 4.995252 2.729206 2.198675 2.588144 4.191703 2.152272 1.095049 2.709386 3.448684 3.424201 3.607073 3.899814 2.934973 5.066400 4.690667 2.079980 3.628204 4.686495 4.615789 0.000000 7.744902 8.093528 4.045012 2.888073 5.792113 4.584557 6.095226 7.081190 2.171842 3.355814 1.105997 4.869638 2.768713 2.171661 4.133367 6.507953 7.652921 2.786931 5.447208 7.066044 7.867321 7.196282 3.611076 0.000000 6.479568 7.400638 4.091360 2.764956 5.000039 4.084384 4.928970 6.428036 2.177365 2.659905 1.104649 4.866286 3.450697 2.173376 4.608470 5.135929 7.163938 2.759618 4.211348 5.914361 7.026653 6.715497 2.377948 1.769213 0.000000 5.296645 4.235205 8.456944 8.323082 2.738720 2.203104 4.200066 2.592489 3.930082 3.451142 5.453165 1.093598 3.433539 6.171116 2.156511 5.084913 2.926251 7.662221 4.620684 4.689777 3.634043 2.087511 4.377631 5.936674 5.945128 0.000000 7.697521 7.656585 5.236394 5.106104 5.373592 3.965672 6.269014 6.270744 2.186082 3.442107 2.762832 3.449704 1.096183 3.243627 2.181903 6.816204 6.785425 4.461593 6.004766 7.204801 7.216381 6.023052 4.327813 2.630838 3.802830 4.331177 0.000000 6.285915 8.346421 2.680395 3.138393 5.434601 4.479613 5.606181 6.677969 2.780370 3.337173 2.197578 5.019335 3.612294 1.107626 4.653023 5.283249 7.788190 2.135598 5.345021 6.707321 7.170682 6.619282 3.331257 3.098104 2.555342 6.026397 3.849076 0.000000 7.606446 8.994548 2.579940 3.212855 6.201300 4.973781 6.675896 7.343358 2.806078 3.940790 2.205033 5.064695 3.010829 1.105863 4.228812 6.642887 8.274185 2.139803 6.379933 7.762783 8.028431 7.146038 4.314762 2.543462 3.103155 6.061480 2.739315 1.760944 0.000000 7.187447 6.440590 7.391309 7.417910 4.634517 3.450787 5.943956 4.956018 3.436453 3.901449 4.723737 2.162452 2.175150 5.280060 1.096317 6.696138 5.257641 6.697967 6.037740 6.667337 5.986079 4.444512 4.996116 4.867388 5.576125 2.459066 2.512265 5.488436 4.814268 0.000000 2.074035 5.304486 6.818144 6.637512 2.750553 3.149113 2.205782 3.777332 4.202215 3.031961 4.818034 4.396278 5.195594 5.087228 5.257059 1.103541 5.112764 6.120865 2.633492 3.092367 3.690753 4.141526 2.519615 5.869938 4.527937 4.962084 6.159795 4.289514 5.706613 6.254623 0.000000 2.077885 5.097843 8.079410 7.536137 3.469127 4.285418 2.194063 4.345951 5.482278 4.200591 5.959065 5.654001 6.595592 6.435838 6.649428 1.106131 5.406542 7.271688 2.466971 2.542613 3.973568 5.046440 3.420114 6.931312 5.389235 6.121109 7.583903 5.724899 7.206804 7.671067 1.821482 0.000000 5.305879 2.074509 10.098074 9.482179 2.750531 3.131091 3.770843 2.205458 5.245099 4.373394 6.647093 3.004736 5.160336 7.713159 4.164644 5.109958 1.103387 9.085688 4.130698 3.683897 3.092650 2.633523 4.936626 7.071327 6.796582 2.504650 6.109224 7.590127 7.871453 4.563129 5.496590 5.930898 0.000000 5.104608 2.077713 11.295679 10.880102 3.469378 4.273994 4.343212 2.193696 6.653230 5.641770 8.082622 4.180741 6.578502 8.981451 5.461840 5.408849 1.106149 10.391275 5.040084 3.969237 2.543783 2.466428 6.104374 8.635310 8.208466 3.407975 7.557026 8.682157 9.123189 5.762311 5.936138 6.230887 1.821603 0.000000 9.608884 11.737955 0.996022 2.393082 8.932211 7.935266 8.942772 10.229143 5.789164 6.659568 4.512792 8.367657 6.398047 3.274392 7.683520 8.538505 11.266019 1.970552 8.480607 10.014421 10.718778 10.183208 6.513924 4.657361 4.680401 9.402395 6.083817 3.577427 3.512928 8.319789 7.573344 8.714691 10.967587 12.194585 0.000000 C13H17F2NO2 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 0 240.14140639999988 AuxInfo=1/0/N:15,13,12,11,14,16,17,7,8,10,9,6,18,1,2,5,3,4/E:(6,7)(8,9)(14,15)/CRV:1.3,2.3,3.3,10.3,11.3,12.3,13.3,18.1/rA:35FFOO1NC3CCC3C3CC3C3CC3CCC3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;;s6s9;s9;s6;s9;s11;s12s13;s1s7;s2s8;s3s4s14;s7;s7;s8;s8;s10;s11;s11;s12;s13;s14;s14;s15;s16;s16;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6693078 0.1652849 0.1448825 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= 10153 NPrTT= 51789 LenC2= 8747 LenP2D= 28201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -909.070820424991 -909.059778694474 0.011041730517 -909.259833976915 -0.200055282441 -909.125442601338 0.134391375577 -909.353296313919 -0.227853712582 -909.372603711117 -0.019307397197 -909.374390196509 -0.001786485393 -909.374619637581 -0.000229441071 -909.374628870381 -0.000009232800 -909.374671807424 -0.000042937043 -909.374671850792 -0.000000043368 -909.374672309758 -0.000000458966 -909.374672447452 -0.000000137693 -909.374672478759 -0.000000031307 -909.374672481889 -0.000000003130 -909.374672482126 -0.000000000237 -909.374672482172 -0.000000000045 -909.374672482174 -0.000000000003 -909.374672482 18 9.050226218950e+02 -4.711477700070e+03 1.606583187514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605965. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 3.21D+02 1.07D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 8.63D+01 3.58D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 2.24D-01 4.73D-02. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 1.31D-04 1.39D-03. 67 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 9.84D-09 9.29D-06. 5 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 9.66D-13 1.12D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 4.47D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.803 6.287 150.343 -7.395 16.294 112.951 328.682 28.092 268.077 -22.539 46.938 217.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2367.200S 2017-04-20T07:43:45.000+02:00 -24.24763 -24.24720 -18.81340 -18.77174 -14.02780 -10.04214 -9.97808 -9.97754 -9.95263 -9.94634 -9.94629 -9.92247 -9.91523 -9.90665 -9.90574 -9.90126 -9.90093 -9.89366 -1.06420 -1.06373 -1.01961 -0.93981 -0.87699 -0.77572 -0.73240 -0.71932 -0.69547 -0.67771 -0.65176 -0.61411 -0.58843 -0.58189 -0.54632 -0.53413 -0.51029 -0.48151 -0.46793 -0.45044 -0.44305 -0.43967 -0.43406 -0.43324 -0.42446 -0.41574 -0.41316 -0.40656 -0.39176 -0.38518 -0.37958 -0.36557 -0.36370 -0.35385 -0.35207 -0.34316 -0.33604 -0.32589 -0.32137 -0.30527 -0.29733 -0.29711 -0.29420 -0.28877 -0.28712 -0.27992 -0.25304 -0.23811 -0.22021 -0.17035 -0.05530 -0.03746 -0.02302 0.01948 0.02277 0.03626 0.07348 0.07894 0.08551 0.09311 0.10182 0.10828 0.10996 0.11178 0.11734 0.12117 0.12612 0.13455 0.14347 0.15095 0.15241 0.15578 0.16049 0.16211 0.17576 0.17992 0.18853 0.19209 0.21032 0.21133 0.21952 0.22789 0.23582 0.24416 0.24536 0.25741 0.26967 0.27588 0.27789 0.28363 0.29916 0.30264 0.30761 0.31264 0.32167 0.32783 0.33657 0.34240 0.35310 0.35506 0.36409 0.37175 0.37887 0.38481 0.39274 0.40583 0.40783 0.41630 0.42828 0.43018 0.44285 0.44641 0.45403 0.46151 0.47372 0.48675 0.49264 0.50768 0.52372 0.54368 0.55724 0.56637 0.57172 0.60211 0.62963 0.63207 0.64754 0.66550 0.68264 0.69253 0.72121 0.73928 0.74987 0.76337 0.78435 0.80247 0.81228 0.82582 0.83893 0.87716 0.89281 0.89909 0.92168 0.93099 0.94203 0.94369 0.96246 0.97115 0.98482 0.99363 1.00490 1.00834 1.01456 1.03216 1.05219 1.06676 1.07192 1.08777 1.10406 1.10538 1.11981 1.14541 1.15767 1.17313 1.19657 1.21688 1.23038 1.26997 1.29421 1.36214 1.41725 1.43686 1.49129 1.54637 1.55842 1.66933 1.85547 1.85743 22.30839 22.39657 22.43653 22.45274 22.55636 22.56596 22.58697 22.61250 22.62052 22.65977 22.66888 22.73059 22.79509 31.55451 41.44764 41.51776 52.93927 52.94227 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 35 F F O O N 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 H H -0.245530 -0.245352 -0.415098 -0.232894 -0.167584 0.465127 -0.458104 -0.456175 0.548708 -0.601770 -0.569820 -0.391117 -0.438105 -0.489090 -0.241722 -0.190492 -0.190033 0.186155 0.223447 0.282460 0.280149 0.221174 0.226127 0.229540 0.230220 0.221724 0.234622 0.264570 0.267444 0.218722 0.225138 0.203145 0.226083 0.202179 0.376151 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 F F O O N C C C C C C C C C C C C C -0.245530 -0.245352 -0.038946 -0.232894 -0.167584 0.465127 0.047803 0.045148 0.548708 -0.375642 -0.110060 -0.169393 -0.203484 0.042924 -0.023001 0.237791 0.238229 0.186155 0.00000 -8.80389845e-02 -2.92087770e-01 -5.73249923e-01 2.08802555e+02 6.28704494e+00 1.50342530e+02 -7.39495924e+00 1.62943369e+01 1.12950735e+02 -9.2461 -3.8108 -0.0007 -0.0006 -0.0004 4.7521 11.0127 18.5210 25.5436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5715 18.2302 25.4325 50.1752 55.5206 71.1964 82.2311 93.2504 105.2843 127.0379 167.3844 177.5440 214.6936 236.3389 256.9726 295.4308 378.7576 392.6968 418.1958 449.4309 451.9125 463.5712 504.5220 526.4625 540.1927 556.7027 593.3620 628.1144 638.7562 690.9933 701.9818 775.8138 778.3897 802.9610 823.5074 843.1180 846.7857 857.7886 891.3254 911.9684 941.3005 961.8091 978.3704 995.0313 995.7782 1013.7729 1022.2116 1046.0411 1073.0759 1078.8589 1098.1317 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