Gaussian 09 GINC-KIMIK2034 CBGUSER 000128662 EM64L-G09RevD.01 4-Jul-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 245.57829999999984 0 1 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30254.inp" -scrdir="/scratch/" chk=000128662.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 000128662 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 8 15 17 25 17 6 8 8 15 16 22 9 10 11 13 18 14 19 13 14 15 20 21 17 23 24 1.7283 1.244 1.3533 0.9809 1.225 1.2423 1.4406 1.4406 1.3998 1.4452 1.0145 1.4897 1.3949 1.3948 1.3949 1.0869 1.3949 1.087 1.3948 1.3948 1.4541 1.087 1.086 1.507 1.0939 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 15 15 16 1 1 1 5 6 8 8 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 7 7 7 7 17 17 23 3 3 4 3 7 7 7 8 8 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 16 16 16 17 17 17 25 16 22 22 5 6 9 9 9 10 11 11 13 18 18 14 19 19 14 15 15 12 20 20 12 21 21 7 12 12 17 23 24 23 24 24 4 16 16 112.0002 123.5734 120.0395 116.188 118.4425 118.4735 117.2561 117.5657 117.5804 119.9978 120.0074 119.9948 119.9987 120.6815 119.3197 120.0065 120.6649 119.3265 119.9962 119.9985 120.0053 120.0049 118.8453 121.1493 119.9989 117.567 122.4055 122.474 120.5073 117.0093 112.9212 109.2015 107.2353 108.5784 108.6484 110.2441 123.2077 113.5674 123.2248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 22 22 15 15 15 22 22 22 1 1 5 5 6 6 8 8 11 11 8 8 10 10 9 9 18 18 9 9 19 19 14 14 15 15 13 13 15 15 13 13 14 14 7 7 23 23 24 24 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 4 16 2 12 2 12 17 23 24 17 23 24 10 11 10 11 10 11 13 18 13 18 14 19 14 19 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11 21 2 7 2 7 3 4 3 4 3 4 0.0485 179.976 -0.0011 -178.8911 174.6703 -4.2197 89.9977 -30.9035 -150.3541 -84.8623 154.2366 34.786 89.1528 -90.8245 -120.0026 60.0201 -61.7924 118.2303 -179.9942 -0.0458 -0.0169 179.9315 179.9942 0.538 0.0169 -179.4392 0.0127 -179.7431 -179.9364 0.3077 -0.0127 -178.1135 179.4508 1.35 -0.0085 179.7416 -179.9949 -0.2448 0.0085 178.0143 179.9949 -1.9993 -25.9199 152.9933 154.0937 -26.9932 0.5633 -179.5092 121.8182 -58.2544 -118.2676 61.6599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6387 LenP2D= 21142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.67D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00116 0.00171 0.00392 0.00940 0.01667 0.01733 0.01938 0.02140 0.02152 0.02157 0.02164 0.02173 0.02193 0.02202 0.02307 0.04008 0.04062 0.04923 0.05636 0.06440 0.10664 0.11867 0.15059 0.15503 0.15832 0.16007 0.16086 0.16236 0.16269 0.21245 0.22010 0.22901 0.23166 0.24006 0.24125 0.24650 0.25107 0.25357 0.26748 0.27138 0.28496 0.29533 0.30087 0.32682 0.34089 0.34426 0.34813 0.35129 0.35191 0.35256 0.35299 0.35879 0.38436 0.39022 0.40373 0.42257 0.43447 0.45686 0.46267 0.46416 0.46653 0.48972 0.49186 0.51452 0.53349 0.65048 0.86374 0.94822 RFO step: Lambda=-2.02674777D-08. 1 2 0.00094220 0.00000092 0.00000050 0.00000012 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 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 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 3.46208 2.40683 2.65886 1.87931 2.35289 2.47672 2.87949 2.88092 2.61210 2.76191 1.92868 2.80357 2.68163 2.69148 2.65639 2.06684 2.65970 2.06887 2.67855 2.68085 2.84844 2.06842 2.07135 2.86690 2.09438 2.09266 1.91844 2.09103 2.14324 2.04692 2.00042 1.99990 2.06836 2.10078 2.10032 2.13127 2.07625 2.07565 2.10049 2.08948 2.09321 2.10056 2.10210 2.08050 2.07174 2.04537 2.16593 2.11098 2.11454 2.05765 2.10680 2.06107 2.11491 2.11156 2.12729 2.04431 1.97443 1.93793 1.93609 1.88741 1.88892 1.83266 2.13984 1.95505 2.18828 0.00257 -3.13489 -0.01957 3.12852 3.05236 -0.08273 3.13036 1.00452 -1.02639 0.05464 -2.07120 2.18108 0.02764 -3.10920 2.64878 -0.48807 -2.59125 0.55509 3.13929 -0.00421 -0.00706 3.13263 -3.13652 0.01337 0.00967 -3.12362 -0.00611 3.12970 3.13740 -0.00998 0.00082 -3.11065 3.13421 0.02274 0.01647 -3.11953 3.14070 0.00471 -0.01379 3.09675 -3.13673 -0.02620 -0.22346 2.91157 2.89974 -0.24841 -0.02549 3.12037 2.12846 -1.00887 -2.17818 0.96768 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00001 0.00001 -0.00002 0.00000 0.00009 0.00003 -0.00010 0.00007 0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00005 -0.00005 -0.00006 -0.00018 0.00016 -0.00003 0.00002 0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00007 -0.00016 0.00000 0.00016 0.00002 0.00002 0.00001 -0.00009 0.00009 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00016 0.00045 0.00027 -0.00036 -0.00054 -0.00071 -0.00062 -0.00056 0.00006 0.00015 0.00020 -0.00029 -0.00041 -0.00038 -0.00050 -0.00032 -0.00044 -0.00011 -0.00021 0.00000 -0.00009 0.00008 0.00009 -0.00004 -0.00003 0.00004 0.00015 0.00014 0.00025 0.00002 -0.00013 0.00001 -0.00014 -0.00006 -0.00016 0.00009 -0.00001 0.00003 0.00018 -0.00013 0.00002 0.00167 0.00185 0.00183 0.00201 -0.00144 -0.00126 -0.00147 -0.00129 -0.00153 -0.00135 0.00000 0.00003 0.00006 0.00003 -0.00001 -0.00003 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00010 -0.00001 0.00004 -0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00013 0.00004 0.00018 -0.00006 -0.00004 -0.00011 0.00009 0.00003 0.00005 -0.00004 0.00019 0.00022 -0.00007 -0.00004 -0.00111 -0.00125 -0.00115 -0.00086 -0.00100 -0.00090 -0.00033 -0.00026 -0.00025 -0.00018 -0.00029 -0.00022 0.00007 0.00018 0.00000 0.00011 -0.00008 -0.00012 -0.00001 -0.00006 0.00005 0.00002 -0.00006 -0.00009 -0.00002 -0.00004 0.00002 0.00000 -0.00008 -0.00006 0.00001 0.00003 0.00007 0.00009 -0.00002 0.00000 0.00031 0.00028 0.00040 0.00037 0.00031 0.00021 0.00027 0.00018 0.00029 0.00019 -0.00011 0.00005 0.00006 0.00001 -0.00001 0.00006 0.00004 -0.00006 0.00005 0.00007 0.00000 0.00006 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00009 0.00000 -0.00002 -0.00002 0.00005 -0.00004 0.00004 -0.00020 0.00020 -0.00007 0.00007 0.00004 -0.00006 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00004 0.00006 -0.00013 -0.00001 0.00014 0.00003 -0.00011 0.00005 0.00009 0.00003 -0.00009 -0.00009 0.00009 0.00000 0.00003 0.00012 0.00065 0.00050 -0.00044 -0.00059 -0.00182 -0.00187 -0.00171 -0.00080 -0.00085 -0.00070 -0.00063 -0.00067 -0.00063 -0.00068 -0.00060 -0.00065 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00005 -0.00008 0.00009 0.00017 0.00008 0.00016 -0.00001 -0.00017 0.00003 -0.00014 -0.00014 -0.00022 0.00010 0.00002 0.00010 0.00027 -0.00016 0.00001 0.00198 0.00213 0.00223 0.00238 -0.00114 -0.00105 -0.00120 -0.00111 -0.00124 -0.00115 3.46197 2.40687 2.65893 1.87932 2.35289 2.47678 2.87953 2.88086 2.61215 2.76198 1.92868 2.80364 2.68164 2.69143 2.65638 2.06684 2.65970 2.06888 2.67857 2.68085 2.84834 2.06842 2.07133 2.86688 2.09443 2.09262 1.91847 2.09084 2.14344 2.04685 2.00049 1.99993 2.06830 2.10076 2.10033 2.13124 2.07626 2.07567 2.10048 2.08949 2.09322 2.10057 2.10205 2.08054 2.07175 2.04534 2.16596 2.11098 2.11458 2.05761 2.10679 2.06103 2.11497 2.11143 2.12728 2.04446 1.97446 1.93782 1.93614 1.88750 1.88896 1.83258 2.13975 1.95515 2.18827 0.00260 -3.13478 -0.01893 3.12901 3.05192 -0.08332 3.12854 1.00265 -1.02810 0.05384 -2.07205 2.18038 0.02702 -3.10987 2.64814 -0.48874 -2.59186 0.55444 3.13925 -0.00425 -0.00705 3.13264 -3.13652 0.01334 0.00963 -3.12370 -0.00602 3.12987 3.13748 -0.00982 0.00081 -3.11082 3.13424 0.02261 0.01632 -3.11975 3.14080 0.00473 -0.01369 3.09701 -3.13689 -0.02619 -0.22149 2.91370 2.90197 -0.24603 -0.02663 3.11932 2.12725 -1.00998 -2.17942 0.96653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.004866 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.094849e-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 1 2 3 3 4 5 5 6 7 7 7 8 9 9 10 10 11 11 12 12 12 13 14 16 16 16 8 15 17 25 17 6 8 8 15 16 22 9 10 11 13 18 14 19 13 14 15 20 21 17 23 24 1.8321 1.2736 1.407 0.9945 1.2451 1.3106 1.5238 1.5245 1.3823 1.4615 1.0206 1.4836 1.4191 1.4243 1.4057 1.0937 1.4075 1.0948 1.4174 1.4186 1.5073 1.0946 1.0961 1.5171 1.1083 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 15 15 16 1 1 1 5 6 8 8 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 2 2 7 7 7 7 17 17 23 3 3 4 3 7 7 7 8 8 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 16 16 16 17 17 17 25 16 22 22 5 6 9 9 9 10 11 11 13 18 18 14 19 19 14 15 15 12 20 20 12 21 21 7 12 12 17 23 24 23 24 24 4 16 16 109.9183 119.8073 122.7988 117.2799 114.6156 114.5856 118.5082 120.3659 120.3394 122.113 118.9602 118.9262 120.3491 119.7184 119.9324 120.3533 120.4412 119.2038 118.7022 117.1909 124.0988 120.9504 121.1543 117.8945 120.711 118.0903 121.1756 120.9834 121.885 117.1305 113.1266 111.0354 110.9299 108.1408 108.2272 105.004 122.604 112.0164 125.3792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 22 22 15 15 15 22 22 22 1 1 5 5 6 6 8 8 11 11 8 8 10 10 9 9 18 18 9 9 19 19 14 14 15 15 13 13 15 15 13 13 14 14 7 7 23 23 24 3 3 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 17 17 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 4 16 2 12 2 12 17 23 24 17 23 24 10 11 10 11 10 11 13 18 13 18 14 19 14 19 12 20 12 20 12 21 12 21 10 20 10 20 11 21 11 21 2 7 2 7 3 4 3 4 3 0.1474 -179.6161 -1.1215 179.2508 174.8875 -4.7403 179.3563 57.5548 -58.8077 3.1306 -118.671 124.9665 1.5839 -178.1439 151.7636 -27.9641 -148.4679 31.8044 179.8679 -0.2415 -0.4042 179.4864 -179.7092 0.7663 0.5542 -178.9703 -0.35 179.3186 179.7596 -0.5717 0.0469 -178.2272 179.5772 1.3031 0.9434 -178.7357 179.9489 0.2697 -0.79 177.4304 -179.7217 -1.5013 -12.8035 166.8207 166.1431 -14.2328 -1.4605 178.7838 121.9515 -57.8042 -124.8004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 245.57829999999984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 0.74383 1.22402 0.97452 1.01014 1.09198 0.91480 1.79570 1.79282 1.80008 0.22737 0.22739 0.22725 0.83976 0.80489 0.89259 0.76556 0.70026 0.88761 1.13247 0.85923 0.97063 0.85462 1.28660 1.05726 1.05172 0.41269 0.28822 0.33603 1.13229 0.85945 0.95317 0.85991 1.21715 1.15712 1.10450 0.41263 0.38205 0.30941 1.13249 0.85919 0.97569 0.84057 1.06863 1.13462 1.19200 0.20823 0.39787 0.41156 1.16041 0.82936 0.96186 0.88169 0.79363 0.97524 0.96628 0.17281 0.16108 0.03835 1.16042 0.82936 0.96244 0.88188 0.79655 0.92075 1.01636 0.17497 0.08080 0.11478 1.15912 0.83120 0.82125 0.69837 0.95178 1.05089 1.12176 0.12358 0.24879 0.37525 1.17405 0.81399 0.74135 0.72054 0.90621 0.80297 0.93784 0.18752 0.09615 0.17375 1.17431 0.81399 0.75726 0.33413 0.87761 0.83232 0.91617 -0.20429 0.11977 -0.18074 1.17435 0.81398 0.75368 0.55221 0.93335 0.78658 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-26.9142 -18.3491 -1373.5726 -1283.7562 -165.8590 57.5618 -3.6567 21.8662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.57829999999984 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.374600 0.000000 9.908759 4.837122 0.000000 11.560879 5.188433 2.327628 0.000000 2.829104 7.585481 8.785407 10.751961 0.000000 2.829247 7.620550 8.658798 10.675476 1.310622 0.000000 7.909977 2.312008 2.619106 3.670565 7.341064 7.292547 0.000000 1.832053 6.565043 8.379633 10.196791 1.523760 1.524518 6.628451 0.000000 2.855167 5.107251 7.073084 8.786598 2.609304 2.609619 5.178344 1.483588 0.000000 3.139215 4.247681 7.166329 8.578189 3.873888 3.862618 4.911743 2.540288 1.419057 0.000000 4.176505 4.882435 5.910528 7.791539 3.008581 3.026576 4.350082 2.505163 1.424269 2.448964 0.000000 5.475605 2.433582 4.797700 6.136849 5.255884 5.253207 2.466360 4.334914 2.851708 2.456534 2.456199 0.000000 4.540055 2.845408 6.164577 7.352411 5.023505 5.014343 3.725783 3.822805 2.450614 1.405703 2.818420 1.417430 0.000000 5.310026 3.724185 4.650643 6.419485 4.396485 4.407249 2.948596 3.802316 2.456710 2.822030 1.407452 1.418647 2.439897 0.000000 6.911570 1.273639 3.996498 4.885065 6.737204 6.734569 1.382262 5.840668 4.357106 3.806283 3.864986 1.507328 2.496747 2.585000 0.000000 9.295305 2.770137 2.425210 2.457475 8.792926 8.752352 1.461541 8.071739 6.610264 6.232768 5.808571 3.824713 4.949272 4.404166 2.460732 0.000000 10.336914 4.271151 1.407009 1.245098 9.515054 9.433980 2.485848 8.954909 7.551099 7.386701 6.548777 4.943245 6.202307 5.178893 3.776759 1.517098 0.000000 2.655404 4.889628 8.194278 9.506804 4.200391 4.182800 5.862378 2.766976 2.179169 1.093724 3.442034 3.444582 2.169456 3.915742 4.666124 7.115911 8.340845 0.000000 4.541502 5.843804 6.153752 8.207355 2.667291 2.708777 5.005605 2.720506 2.192525 3.446991 1.094799 3.440969 3.913073 2.164057 4.745856 6.439285 6.979143 4.355846 0.000000 5.133754 2.473735 6.570665 7.440581 5.993968 5.983048 4.000689 4.719635 3.449871 2.183134 3.912648 2.158441 1.094563 3.421631 2.644791 4.991634 6.380068 2.517755 5.007130 0.000000 6.280050 4.093990 3.821754 5.769660 5.001246 5.026947 2.680957 4.657496 3.436343 3.917404 2.152953 2.196348 3.444789 1.096111 2.848206 4.051207 4.542537 5.011053 2.457864 4.339623 0.000000 7.844551 3.241364 2.135647 3.817543 6.966527 6.867454 1.020613 6.399934 5.025988 5.035414 3.986933 2.668174 4.047600 2.636980 2.116762 2.131930 2.572660 6.062885 4.459547 4.545266 2.063998 0.000000 9.546111 2.741312 3.158330 2.769960 9.321955 9.179488 2.127741 8.455636 6.987992 6.448310 6.338550 4.188274 5.113180 4.973008 2.767998 1.108298 2.139375 7.236079 7.055677 4.972906 4.780283 2.865115 0.000000 9.608350 2.769517 3.176535 2.757634 9.147336 9.248114 2.125734 8.451421 6.984365 6.527345 6.245879 4.183921 5.211601 4.855323 2.774251 1.107389 2.139829 7.363458 6.907604 5.150834 4.551404 2.893660 1.757870 0.000000 10.749181 5.814391 0.994489 2.419390 9.480838 9.334477 3.613410 9.166404 7.912659 8.088176 6.691064 5.753757 7.129449 5.499256 4.990914 3.292331 1.980424 9.128123 6.820829 7.557950 4.595371 3.086181 3.945496 3.962796 0.000000 1.2272324 0.1424533 0.1289409 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 38606 LenC2= 6298 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.39D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1234.38221488381 -1233.62942709963 0.752787784181 -1234.29200915004 -0.662582050406 -1232.09058955025 2.201419599790 -1234.68357293284 -2.592983382590 -1234.68141809567 0.002154837164 -1234.69387905068 -0.012460955003 -1234.69833682392 -0.004457773243 -1234.69843203121 -0.000095207293 -1234.69844117261 -0.000009141395 -1234.69844376331 -0.000002590699 -1234.69850503373 -0.000061270422 -1234.69849953295 0.000005500783 -1234.69850572392 -0.000006190973 -1234.69850585956 -0.000000135642 -1234.69850589249 -0.000000032931 -1234.69850589885 -0.000000006363 -1234.69850589979 -0.000000000933 -1234.69850589985 -0.000000000059 -1234.69850589984 0.000000000007 -1234.69850590 20 1.231367165990e+03 -5.308518247681e+03 1.640080739789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09282189e-01 -9.88100892e-01 7.67098825e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029729736 0.034704721 0.017212040 -0.022311773 0.026441266 -0.017979910 0.027517568 -0.011014880 -0.008786907 -0.041222063 -0.001316154 -0.002688132 0.012061960 -0.074401832 0.074552934 0.025715755 0.002171396 -0.102890846 0.014204839 0.008158682 0.004398103 -0.060122764 0.029760346 0.008655346 0.015385827 0.003105072 0.003060525 -0.000048356 0.004904758 -0.009677396 0.000565516 -0.004646751 0.011280099 0.003234105 -0.009689404 0.007613924 0.004003924 0.005965945 -0.012759101 0.009464952 -0.006575692 0.009887203 -0.019115220 -0.016861464 0.011273257 0.015858064 0.000549353 -0.000852863 0.004267416 0.010052944 0.008497708 0.004315651 0.000519897 -0.003953094 0.004209701 -0.002616652 0.003613509 -0.006428381 0.002523542 -0.000935188 -0.005176921 0.000199253 0.004266582 0.004431782 -0.003756220 -0.001972704 -0.004205546 0.005098081 0.000101952 -0.008783409 0.001251121 0.005544594 -0.007552363 -0.004527328 -0.007461634 0.102890846 0.022140162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.73268557943 -1234.73278701794 -0.000101438506 -1234.73277712675 0.000009891187 -1234.73278875329 -0.000011626541 -1234.73291126398 -0.000122510691 -1234.73291126798 -0.000000003995 -1234.73291131206 -0.000000044079 -1234.73291140512 -0.000000093060 -1234.73291143390 -0.000000028777 -1234.73291143474 -0.000000000839 -1234.73291143506 -0.000000000323 -1234.73291143508 -0.000000000021 -1234.73291143505 0.000000000025 -1234.73291144 13 1.230016105770e+03 -5.237940676475e+03 1.605512097426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 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 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 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 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 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 V V V V V -100.731782 -18.844431 -18.796099 -18.746124 -14.121040 -14.120868 -14.046615 -10.070870 -10.047535 -10.017998 -9.975180 -9.962461 -9.945647 -9.942557 -9.942023 -9.935580 -9.931030 -9.210766 -7.036783 -7.022563 -7.022460 -1.078636 -1.047954 -0.969373 -0.961349 -0.866068 -0.821116 -0.799809 -0.738100 -0.710600 -0.704016 -0.636908 -0.598413 -0.588397 -0.580678 -0.573767 -0.545628 -0.521740 -0.497546 -0.474500 -0.460916 -0.457564 -0.437791 -0.428225 -0.424604 -0.415348 -0.404510 -0.398241 -0.381217 -0.373547 -0.371584 -0.358586 -0.357331 -0.351860 -0.342223 -0.328965 -0.324191 -0.307633 -0.297171 -0.276060 -0.264195 -0.258402 -0.237267 -0.235296 -0.219255 -0.159799 -0.098885 -0.078808 -0.066657 -0.049021 -0.022686 0.006004 0.038593 0.051067 0.063978 0.080535 0.090247 0.094213 0.104352 0.125571 0.134043 0.142778 0.146640 0.151091 0.163939 0.175549 0.177077 0.181870 0.196390 0.211493 0.221944 0.236302 0.239660 0.251700 0.256680 0.273908 0.277417 0.290784 0.297855 0.306222 0.312259 0.318263 0.328227 0.334378 0.339839 0.346646 0.357079 0.364734 0.366958 0.377875 0.379765 0.387293 0.400744 0.414502 0.415517 0.437346 0.438695 0.450594 0.453593 0.458513 0.475161 0.485918 0.490671 0.504242 0.507322 0.532453 0.549717 0.562751 0.572426 0.589261 0.599207 0.611117 0.619362 0.633490 0.644128 0.655501 0.666038 0.694945 0.698255 0.717780 0.747375 0.761270 0.767613 0.781682 0.806085 0.811480 0.820133 0.840457 0.878274 0.888198 0.905783 0.928497 0.936273 0.975374 0.994442 1.027453 1.042124 1.050018 1.075832 1.087075 1.128912 1.157714 1.166483 1.228491 1.243709 1.289339 1.317961 1.375962 1.421361 1.443574 1.552968 1.646492 1.688212 5.859994 5.884328 5.902166 8.809424 22.247531 22.360818 22.458862 22.515600 22.544730 22.552448 22.618953 22.642395 22.711888 22.756028 31.356475 31.373697 31.485349 41.412319 41.497995 41.551163 217.713515 137.016792 29.116491 29.116927 29.117692 22.044802 22.044786 22.044950 15.957605 15.956727 15.956880 15.956912 15.954818 15.953666 15.954429 15.954176 15.954165 15.953986 21.398150 20.478804 20.497901 20.497489 2.037455 2.511093 2.844982 2.421366 2.144460 1.856315 2.389642 1.767238 1.643121 1.749036 1.839748 1.768603 2.256772 1.496651 1.918799 1.735778 1.271801 1.520787 1.686985 1.211439 1.815492 2.373576 1.461916 1.560963 1.487292 1.237134 1.512054 1.901825 1.560742 1.952390 2.046469 1.963481 1.551796 1.892237 1.529809 1.790904 2.372362 2.415884 1.890129 2.469604 1.161148 1.849401 1.836311 2.374914 2.150349 1.741047 2.285417 1.428105 2.890750 2.079793 1.631745 2.163714 1.475831 2.156625 1.451569 1.470291 1.906167 1.848731 2.541144 1.321931 1.989176 1.533126 1.452646 1.577007 1.383543 1.580222 1.639718 1.425267 1.652293 1.951974 1.392473 1.232790 1.766516 1.530982 1.415145 1.729304 1.651503 1.867536 1.584085 1.937590 1.734606 2.115628 1.652526 1.840150 1.583614 1.951024 1.816683 1.891017 1.757867 1.838123 2.282957 2.456479 1.773683 1.874856 2.530007 1.908940 2.244901 1.986063 2.866720 2.276410 2.262871 2.065478 2.046047 2.337943 1.994019 2.112048 2.704926 2.628005 2.510405 3.376597 2.488989 2.381721 2.288927 2.177790 2.356987 2.378253 2.891386 2.818232 2.748063 2.330336 2.697921 2.603615 2.613433 2.770441 2.468314 2.649322 2.872962 2.867535 2.892026 2.902782 2.989149 2.925861 2.828823 3.021011 3.112906 2.982202 2.543032 2.985661 3.185711 2.686999 3.760639 3.348530 2.852998 2.821868 3.088038 3.831882 3.108529 3.725162 2.997856 4.798091 5.159132 5.149440 16.515627 16.575131 16.517655 34.872701 57.412709 57.406569 57.411349 57.403468 57.403479 57.390785 57.400080 57.386016 57.399579 57.381794 80.096627 80.045268 80.073418 105.854054 105.843221 105.844437 561.956211 1.230016105770D+03 PT4972.800S Tue Jul 4 09:28:55 2017 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 Cl O O O N N N C C C C C C C C C C H H H H H H H H 0.079428 -0.249467 -0.387684 -0.220857 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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 0.74385 1.22399 0.97506 1.00968 1.09389 0.92504 1.79351 1.79288 1.80072 0.22786 0.22786 0.22759 0.80759 0.79948 0.89605 0.77489 0.74770 0.92581 1.13252 0.85919 0.97211 0.86526 1.29425 1.05063 1.02993 0.43958 0.24789 0.38759 1.13235 0.85944 0.95116 0.88313 1.19055 0.99630 1.26406 0.42975 0.22525 0.52182 1.13256 0.85912 0.98041 0.85324 1.05153 1.29994 1.01913 0.20475 0.44395 0.36574 1.16064 0.82922 0.97276 0.92683 0.77008 0.89852 0.97870 0.20133 0.12102 0.12280 1.16065 0.82922 0.97306 0.92704 0.76659 0.93570 0.94389 0.19580 0.18600 0.06310 1.15912 0.83116 0.82172 0.71691 0.94054 1.00011 1.18163 0.11804 0.17074 0.47995 1.17437 0.81392 0.73561 0.81668 0.86966 0.75452 0.90134 0.14570 0.08761 0.14991 1.17437 0.81398 0.75953 0.36459 0.86947 0.91960 0.81082 -0.26235 -0.23008 0.14269 1.17437 0.81400 0.75115 0.56760 0.93905 0.89936 0.77723 0.11360 0.10202 0.22402 1.17436 0.81400 0.74865 0.59377 0.91702 0.91455 0.78604 0.08816 0.14719 0.22095 1.17437 0.81388 0.75515 0.47498 0.89966 0.90256 0.79853 -0.05640 -0.19726 0.14988 1.17440 0.81398 0.75494 0.57956 0.91930 0.93000 0.75796 0.04017 0.17478 0.20716 1.17437 0.81400 0.74931 0.57026 0.92726 0.90111 0.78677 0.10780 0.09722 0.21909 1.17451 0.81402 0.78942 0.23403 0.90463 0.84601 0.74580 0.06695 0.05499 0.17937 1.17423 0.81429 0.73693 0.63296 0.77744 0.91329 0.98334 0.02529 0.10625 0.22274 1.17469 0.81395 0.81066 0.24436 0.86948 0.83637 0.71440 0.07458 0.10614 0.17320 0.51085 0.23142 0.51345 0.24545 0.50790 0.20943 0.51697 0.26518 0.48643 0.15075 0.50075 0.21517 0.50130 0.21422 0.46771 0.13548 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 Cl O O O N N N C C C C C C C C C C H H H H H H H H 0.006552 -0.278958 -0.453795 -0.210363 0.018087 0.018965 -0.419923 -0.449311 0.637393 -0.362404 -0.404687 0.284662 -0.352253 -0.347187 0.190245 -0.386752 0.182171 0.257727 0.241097 0.282679 0.217854 0.362822 0.284075 0.284484 0.396819 0.00000 -3.21938145e-01 -1.32317459e+00 1.27097264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8183 -3.3632 0.3230 3.4763 -125.0573 -101.7267 -106.1344 15.5280 -1.9988 -3.5887 -14.0845 9.2461 4.8384 15.5280 -1.9988 -3.5887 -39.5292 -59.4964 -17.4766 -57.3778 -16.7975 -15.7223 -51.9987 -3.4606 0.8825 -2.2972 -9783.4822 -949.6930 -234.3274 -40.3935 201.4235 37.6479 74.3976 165.6342 118.4756 -1423.6119 -1450.2860 -202.6896 8.7150 27.2961 -49.8784 0 -1234.7329114 5.44E-9 1.524E-5 -10.4714878,6.8742723,3.5972155,11.544661,-1.486043,-2.6681365 C01 [X(C10H8Cl1N3O3)] -0.3219381 -1.3231746 0.1270973 @ -0.000019995 -0.000012015 0.000004143 -0.000012441 0.000022230 -0.000008140 0.000003362 -0.000036221 -0.000005041 0.000007899 -0.000008077 0.000001903 -0.000002984 0.000000514 0.000019435 0.000004458 -0.000019320 -0.000016471 0.000017555 -0.000012698 0.000031074 0.000030139 0.000023976 -0.000006879 -0.000030713 -0.000020390 0.000013249 0.000001164 0.000003508 -0.000001689 0.000005050 0.000018016 -0.000008588 -0.000019606 0.000016995 0.000004657 0.000006541 0.000008014 -0.000001081 -0.000009342 -0.000007771 -0.000003001 0.000053027 -0.000020434 -0.000008314 -0.000033439 -0.000009794 0.000012567 -0.000007188 0.000047462 -0.000001428 0.000002335 0.000000967 0.000002895 0.000007874 -0.000002168 0.000001521 -0.000000408 -0.000001888 -0.000000661 -0.000002619 0.000003650 -0.000002177 -0.000007321 -0.000005448 -0.000004012 0.000001840 0.000013332 -0.000009347 0.000006839 0.000000768 -0.000013626 -0.000002027 -0.000003208 -0.000000988 245.57829999999984 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000128662 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 245.57829999999984 0 1 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18276.inp" -scrdir="/scratch/" chk=000128662-Freq.chk nprocshared=4 mem=3GB #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 000128662 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000100 0.000028 0.041604 0.008683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.570182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.6795540497 194 452 194 65 65 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 25 25 25 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 0 245.57829999999984 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.374600 0.000000 9.908759 4.837122 0.000000 11.560879 5.188433 2.327628 0.000000 2.829103 7.585481 8.785406 10.751961 0.000000 2.829247 7.620550 8.658798 10.675477 1.310622 0.000000 7.909977 2.312008 2.619106 3.670565 7.341064 7.292547 0.000000 1.832053 6.565043 8.379633 10.196791 1.523760 1.524518 6.628450 0.000000 2.855167 5.107251 7.073084 8.786598 2.609304 2.609619 5.178344 1.483587 0.000000 3.139215 4.247681 7.166329 8.578189 3.873887 3.862618 4.911743 2.540288 1.419056 0.000000 4.176505 4.882435 5.910529 7.791539 3.008581 3.026576 4.350083 2.505163 1.424269 2.448963 0.000000 5.475605 2.433582 4.797700 6.136849 5.255884 5.253208 2.466360 4.334914 2.851709 2.456535 2.456200 0.000000 4.540055 2.845407 6.164577 7.352411 5.023505 5.014343 3.725783 3.822805 2.450615 1.405703 2.818420 1.417430 0.000000 5.310026 3.724185 4.650642 6.419485 4.396484 4.407249 2.948596 3.802316 2.456711 2.822031 1.407452 1.418647 2.439898 0.000000 6.911570 1.273639 3.996498 4.885065 6.737204 6.734570 1.382262 5.840668 4.357107 3.806283 3.864986 1.507328 2.496747 2.585000 0.000000 9.295305 2.770138 2.425210 2.457475 8.792926 8.752353 1.461541 8.071739 6.610265 6.232769 5.808572 3.824713 4.949272 4.404167 2.460732 0.000000 10.336914 4.271152 1.407009 1.245098 9.515053 9.433980 2.485848 8.954909 7.551099 7.386701 6.548777 4.943244 6.202306 5.178893 3.776758 1.517098 0.000000 2.655403 4.889629 8.194278 9.506805 4.200390 4.182800 5.862379 2.766975 2.179169 1.093724 3.442034 3.444582 2.169456 3.915743 4.666125 7.115911 8.340846 0.000000 4.541502 5.843805 6.153752 8.207355 2.667290 2.708777 5.005605 2.720506 2.192525 3.446990 1.094799 3.440969 3.913074 2.164058 4.745857 6.439286 6.979143 4.355847 0.000000 5.133754 2.473735 6.570665 7.440581 5.993968 5.983049 4.000689 4.719635 3.449871 2.183134 3.912648 2.158442 1.094563 3.421632 2.644791 4.991634 6.380068 2.517755 5.007131 0.000000 6.280050 4.093990 3.821754 5.769660 5.001246 5.026947 2.680957 4.657496 3.436343 3.917404 2.152953 2.196348 3.444789 1.096111 2.848206 4.051207 4.542537 5.011054 2.457865 4.339623 0.000000 7.844551 3.241365 2.135647 3.817543 6.966527 6.867454 1.020613 6.399934 5.025988 5.035414 3.986934 2.668174 4.047600 2.636980 2.116762 2.131930 2.572659 6.062885 4.459548 4.545266 2.063998 0.000000 9.546110 2.741313 3.158329 2.769960 9.321954 9.179488 2.127740 8.455636 6.987992 6.448310 6.338550 4.188273 5.113180 4.973008 2.767997 1.108298 2.139375 7.236079 7.055677 4.972906 4.780282 2.865114 0.000000 9.608350 2.769517 3.176535 2.757634 9.147335 9.248114 2.125734 8.451421 6.984365 6.527345 6.245879 4.183920 5.211600 4.855323 2.774250 1.107388 2.139829 7.363458 6.907604 5.150833 4.551403 2.893660 1.757870 0.000000 10.749182 5.814392 0.994490 2.419390 9.480839 9.334478 3.613410 9.166405 7.912660 8.088176 6.691064 5.753758 7.129449 5.499256 4.990915 3.292331 1.980425 9.128124 6.820829 7.557950 4.595371 3.086181 3.945495 3.962797 0.000000 C10H8ClN3O3 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 0 245.57829999999984 AuxInfo=1/0/N:13,14,10,11,16,12,9,17,15,8,1,7,5,6,3,4,2/E:(1,2)(3,4)(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1,17.1/rA:25ClO1OO1N2N2NCC3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;;s1s5s6;s8;s9;s9;;s10s12;s11s12;s2s7s12;s7;s3s4s16;s10;s11;s13;s14;s7;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2272324 0.1424533 0.1289409 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= 7503 NPrTT= 38606 LenC2= 6298 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.39D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1234.39569882978 -1233.49263796059 0.903060869190 -1234.33317485003 -0.840536889441 -1231.86035954775 2.472815302287 -1234.72104893550 -2.860689387755 -1234.72488993824 -0.003841002734 -1234.73209965766 -0.007209719424 -1234.73267638557 -0.000576727910 -1234.73282209030 -0.000145704728 -1234.73286145699 -0.000039366689 -1234.73288016484 -0.000018707857 -1234.73289711021 -0.000016945364 -1234.73290555409 -0.000008443878 -1234.73292743255 -0.000021878462 -1234.73292724415 0.000000188394 -1234.73292756639 -0.000000322235 -1234.73292763557 -0.000000069177 -1234.73292767298 -0.000000037413 -1234.73292767405 -0.000000001075 -1234.73292767422 -0.000000000166 -1234.73292767422 0.000000000002 -1234.73292767425 -0.000000000032 -1234.73292767 22 1.230016119564e+03 -5.237940809412e+03 1.605512208124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 402653184 MDV= 223620963 LenX= 223620963 LenY= 223582886 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613096. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 4.87D+02 1.04D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 1.96D+02 4.97D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 1.01D+00 2.19D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 8.84D-04 4.23D-03. 68 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 3.95D-07 5.93D-05. 20 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 4.65D-11 1.25D-06. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 1.10D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.394 -12.570 154.949 -2.855 -3.206 69.695 389.097 -41.573 359.792 -7.168 -8.506 130.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.200S Thu Jul 6 16:36:16 2017 -100.73177 -18.84443 -18.79610 -18.74613 -14.12104 -14.12087 -14.04661 -10.07087 -10.04753 -10.01800 -9.97518 -9.96246 -9.94564 -9.94256 -9.94203 -9.93558 -9.93104 -9.21076 -7.03678 -7.02255 -7.02245 -1.07863 -1.04795 -0.96937 -0.96135 -0.86607 -0.82112 -0.79981 -0.73810 -0.71060 -0.70402 -0.63691 -0.59841 -0.58840 -0.58068 -0.57377 -0.54563 -0.52174 -0.49755 -0.47450 -0.46092 -0.45756 -0.43779 -0.42822 -0.42460 -0.41535 -0.40451 -0.39824 -0.38122 -0.37355 -0.37158 -0.35859 -0.35733 -0.35186 -0.34222 -0.32896 -0.32419 -0.30763 -0.29718 -0.27606 -0.26419 -0.25840 -0.23726 -0.23530 -0.21926 -0.15980 -0.09888 -0.07881 -0.06665 -0.04902 -0.02269 0.00600 0.03860 0.05107 0.06398 0.08054 0.09025 0.09422 0.10435 0.12557 0.13404 0.14279 0.14665 0.15108 0.16395 0.17555 0.17708 0.18186 0.19637 0.21149 0.22196 0.23631 0.23967 0.25170 0.25671 0.27389 0.27743 0.29080 0.29786 0.30623 0.31224 0.31828 0.32823 0.33439 0.33986 0.34667 0.35705 0.36477 0.36694 0.37787 0.37977 0.38728 0.40076 0.41451 0.41553 0.43734 0.43869 0.45061 0.45361 0.45851 0.47516 0.48590 0.49068 0.50426 0.50732 0.53246 0.54972 0.56275 0.57243 0.58926 0.59922 0.61113 0.61937 0.63349 0.64405 0.65551 0.66605 0.69498 0.69828 0.71780 0.74738 0.76128 0.76762 0.78168 0.80609 0.81146 0.82015 0.84047 0.87828 0.88820 0.90580 0.92850 0.93628 0.97539 0.99446 1.02740 1.04212 1.05002 1.07590 1.08708 1.12891 1.15772 1.16650 1.22848 1.24371 1.28934 1.31797 1.37598 1.42135 1.44359 1.55298 1.64650 1.68821 5.85994 5.88431 5.90215 8.80943 22.24753 22.36082 22.45886 22.51560 22.54473 22.55244 22.61896 22.64240 22.71189 22.75603 31.35648 31.37370 31.48535 41.41233 41.49799 41.55116 217.71352 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 Cl O O O N N N C C C C C C C C C C H H H H H H H H 0.006591 -0.278925 -0.453808 -0.210364 0.018089 0.018955 -0.419969 -0.449335 0.637532 -0.362548 -0.404687 0.284820 -0.352184 -0.347308 0.190160 -0.386662 0.182175 0.257769 0.241054 0.282647 0.217846 0.362826 0.284055 0.284457 0.396814 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 Cl O O O N N N C C C C C C C C C C 0.006591 -0.278925 -0.056994 -0.210364 0.018089 0.018955 -0.057143 -0.449335 0.637532 -0.104780 -0.163633 0.284820 -0.069537 -0.129461 0.190160 0.181851 0.182175 0.00000 -4.11399100e-01 -1.28842521e+00 -2.02925807e-01 2.35393520e+02 -1.25701741e+01 1.54949314e+02 -2.85465535e+00 -3.20611246e+00 6.96952595e+01 -9.0806 -0.0022 -0.0017 -0.0014 0.9187 4.5290 10.6199 27.1839 34.7515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3246 27.1353 34.7407 44.9620 61.6782 71.1377 128.1667 149.3799 197.8643 220.8761 243.5642 272.3828 326.6961 359.1698 372.7939 398.0789 402.1269 433.4825 480.4714 489.6609 532.9464 541.5556 551.0727 584.6894 630.1350 648.5859 677.7984 685.7940 738.2566 772.7923 793.3574 835.4290 859.3118 876.7381 879.5780 957.9622 961.8469 978.0713 1005.5251 1012.9560 1073.7314 1078.1531 1132.4343 1160.8176 1209.8966 1211.6858 1253.8900 1259.7716 1302.2474 1314.1272 1335.0997 1363.7771 1412.0559 1425.2660 1457.1617 1480.6088 1512.3550 1555.2564 1596.1086 1619.6418 1688.6246 2990.3948 3028.4360 3128.3043 3156.7157 3159.0774 3175.9715 3532.8764 3566.1135 8.6657 5.2286 7.8146 6.1685 6.0696 8.0411 9.1332 3.5855 9.8142 7.4669 5.9063 10.1947 9.6605 11.3441 12.6786 6.5594 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