Gaussian 09 GINC-KIMIK2030 CBGUSER 000235651 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.5422999999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7119.inp" -scrdir="/scratch/" chk=000235651.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 11 11 12 12 15 15 15 13 9 18 14 15 14 7 7 10 9 11 14 10 12 13 16 13 17 19 20 21 1.7134 1.3328 1.0501 1.3751 1.4552 1.2038 1.2116 1.2397 1.4528 1.4262 1.3858 1.4908 1.4201 1.4154 1.4134 1.0971 1.3833 1.0994 1.0956 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 5 5 6 9 9 11 2 2 8 7 7 9 8 8 13 10 10 13 1 1 11 3 3 4 3 3 3 19 19 20 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 18 15 6 10 10 11 14 14 8 10 10 9 12 12 13 16 16 13 17 17 11 12 12 4 8 8 19 20 21 20 21 21 113.3208 116.4754 123.8382 119.5641 116.5977 119.9604 120.0659 119.9679 116.5041 124.0057 119.4889 121.049 119.0811 119.8699 119.7322 120.5858 119.6819 119.2668 119.1968 121.5363 118.6113 119.7145 121.6742 123.0947 108.0535 128.8087 102.4036 110.1321 109.058 112.1196 111.9018 110.8803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 14 14 14 5 5 6 6 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 7 7 9 9 8 8 16 16 10 10 17 17 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 15 15 15 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 8 10 4 8 19 20 21 9 12 9 12 2 10 2 10 13 16 13 16 3 4 3 4 7 12 7 12 13 17 13 17 1 12 1 12 1 11 1 11 -179.235 1.176 -2.9663 179.2329 173.1194 53.6966 -68.1916 -179.758 0.3643 0.294 -179.5837 -178.6152 0.9934 2.2612 -178.1302 -0.9645 179.1297 178.1599 -1.7459 -102.4914 79.8731 78.3851 -99.2504 -0.7127 179.1641 179.7098 -0.4134 179.6946 -0.2011 -0.1846 179.9198 -179.6639 0.3609 0.2427 -179.7324 -179.7547 0.2202 0.1384 -179.8867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 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 21 21 21 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= 5671 NPrTT= 29252 LenC2= 5033 LenP2D= 17016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.81D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00858 0.01140 0.01528 0.01627 0.01825 0.01983 0.02009 0.02052 0.02099 0.02134 0.02174 0.02216 0.05642 0.06913 0.10146 0.10408 0.10640 0.15154 0.15909 0.15988 0.16020 0.16151 0.18672 0.20895 0.22864 0.23645 0.23843 0.24897 0.24987 0.25058 0.25159 0.26138 0.27297 0.30199 0.31222 0.33410 0.33767 0.34026 0.34201 0.34292 0.34398 0.35161 0.37503 0.38633 0.39590 0.40294 0.42367 0.43895 0.46395 0.47440 0.48523 0.61974 0.64824 0.88021 0.93231 1.01311 RFO step: Lambda=-6.32469643D-07. 1 2 3 0.00144959 0.00000219 0.00000000 0.00000211 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.42622 2.56955 1.94411 2.65745 2.80038 2.35934 2.42061 2.50277 2.75693 2.71403 2.66784 2.83161 2.72658 2.67438 2.66727 2.06381 2.63651 2.06499 2.07626 2.08427 2.08361 1.87495 2.00740 2.12837 2.09632 2.05850 2.08727 2.11259 2.08317 2.09455 2.13809 2.05038 2.09943 2.04799 2.13576 2.11105 2.06626 2.10587 2.06319 2.08008 2.13991 2.07746 2.08713 2.11860 2.13938 1.92135 2.22231 1.82823 1.92382 1.92271 1.94170 1.94192 1.90468 3.13510 0.01356 0.00856 -3.11620 -3.11181 1.08108 -1.02183 -3.13206 0.01235 0.01106 -3.12770 -3.10796 0.01456 0.05320 -3.10746 -0.01540 3.12802 3.10696 -0.03281 -2.87902 0.28041 0.28210 -2.84165 -0.02001 3.11861 3.14116 -0.00341 3.13144 -0.00699 -0.00726 3.13749 -3.13586 0.00442 0.00386 -3.13903 -3.13604 0.00687 0.00228 -3.13800 0.00016 0.00009 0.00014 -0.00014 0.00013 0.00019 0.00013 -0.00026 -0.00011 0.00005 0.00004 0.00013 0.00011 0.00009 0.00017 -0.00001 -0.00008 0.00000 0.00001 0.00003 0.00004 0.00019 0.00003 0.00008 0.00004 -0.00012 -0.00002 -0.00001 0.00004 -0.00004 0.00003 0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00008 -0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00013 -0.00004 0.00006 -0.00015 0.00007 0.00009 0.00000 -0.00001 -0.00005 0.00008 0.00004 0.00016 0.00012 0.00012 0.00023 -0.00003 -0.00007 -0.00001 0.00000 0.00008 0.00006 -0.00010 -0.00010 -0.00006 0.00018 -0.00012 -0.00008 0.00010 -0.00003 0.00003 -0.00009 0.00005 -0.00009 0.00014 -0.00006 0.00009 -0.00004 -0.00005 0.00009 0.00000 -0.00008 0.00005 0.00004 -0.00009 0.00018 -0.00018 0.00001 -0.00002 0.00005 -0.00013 0.00003 0.00000 0.00007 -0.00007 0.00032 0.00060 -0.00005 -0.00024 -0.00029 -0.00032 0.00025 0.00040 -0.00004 0.00011 0.00036 -0.00001 0.00079 0.00043 -0.00007 -0.00023 -0.00049 -0.00066 0.00149 0.00080 0.00192 0.00123 -0.00016 -0.00031 0.00022 0.00007 -0.00020 -0.00022 -0.00005 -0.00007 0.00011 0.00008 0.00027 0.00025 -0.00004 -0.00002 -0.00003 0.00000 0.00052 0.00007 0.00032 -0.00030 0.00038 0.00008 0.00019 -0.00040 -0.00042 0.00004 0.00007 0.00027 0.00019 0.00018 0.00016 -0.00002 -0.00017 0.00002 0.00000 0.00001 0.00004 0.00067 0.00029 0.00026 -0.00017 -0.00008 -0.00011 -0.00002 0.00013 -0.00030 0.00010 0.00022 0.00015 0.00010 -0.00025 -0.00004 0.00009 -0.00005 0.00009 -0.00002 -0.00007 -0.00007 -0.00003 0.00010 0.00019 0.00006 -0.00025 0.00010 0.00001 -0.00012 0.00003 -0.00007 0.00005 0.00027 -0.00044 -0.00009 -0.00006 -0.00259 -0.00269 -0.00268 -0.00051 -0.00066 -0.00071 -0.00086 -0.00079 -0.00012 -0.00059 0.00008 0.00007 -0.00028 -0.00013 -0.00048 -0.00263 -0.00260 -0.00243 -0.00240 0.00064 0.00080 -0.00005 0.00011 0.00012 0.00018 -0.00004 0.00003 0.00034 0.00001 0.00069 0.00036 -0.00035 -0.00002 -0.00042 -0.00009 0.00065 0.00003 0.00038 -0.00044 0.00045 0.00017 0.00019 -0.00041 -0.00047 0.00012 0.00011 0.00043 0.00030 0.00031 0.00038 -0.00005 -0.00025 0.00000 0.00001 0.00008 0.00011 0.00056 0.00019 0.00019 0.00001 -0.00020 -0.00019 0.00008 0.00010 -0.00027 0.00001 0.00027 0.00006 0.00025 -0.00031 0.00005 0.00005 -0.00010 0.00017 -0.00002 -0.00015 -0.00002 0.00001 0.00001 0.00037 -0.00012 -0.00024 0.00007 0.00006 -0.00025 0.00007 -0.00007 0.00012 0.00021 -0.00012 0.00051 -0.00011 -0.00283 -0.00298 -0.00300 -0.00026 -0.00027 -0.00075 -0.00075 -0.00043 -0.00013 0.00020 0.00051 0.00000 -0.00051 -0.00062 -0.00113 -0.00114 -0.00180 -0.00050 -0.00117 0.00048 0.00048 0.00017 0.00017 -0.00008 -0.00004 -0.00009 -0.00004 0.00044 0.00009 0.00096 0.00061 -0.00039 -0.00005 -0.00045 -0.00010 3.42687 2.56958 1.94449 2.65701 2.80083 2.35951 2.42080 2.50236 2.75646 2.71415 2.66795 2.83204 2.72689 2.67468 2.66765 2.06376 2.63626 2.06500 2.07626 2.08435 2.08371 1.87552 2.00759 2.12856 2.09633 2.05829 2.08708 2.11266 2.08327 2.09428 2.13810 2.05064 2.09949 2.04824 2.13546 2.11110 2.06631 2.10577 2.06336 2.08006 2.13976 2.07743 2.08714 2.11860 2.13975 1.92124 2.22207 1.82830 1.92387 1.92246 1.94176 1.94185 1.90480 3.13530 0.01344 0.00907 -3.11631 -3.11464 1.07810 -1.02482 -3.13233 0.01209 0.01032 -3.12846 -3.10840 0.01444 0.05340 -3.10695 -0.01540 3.12751 3.10633 -0.03394 -2.88016 0.27861 0.28160 -2.84282 -0.01953 3.11910 3.14133 -0.00323 3.13136 -0.00703 -0.00736 3.13745 -3.13542 0.00452 0.00482 -3.13842 -3.13643 0.00682 0.00183 -3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000066 0.007594 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.622828e-07 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 1 2 2 3 3 4 5 6 7 8 8 8 9 10 11 11 12 12 15 15 15 13 9 18 14 15 14 7 7 10 9 11 14 10 12 13 16 13 17 19 20 21 1.8131 1.3597 1.0288 1.4063 1.4819 1.2485 1.2809 1.3244 1.4589 1.4362 1.4118 1.4984 1.4428 1.4152 1.4115 1.0921 1.3952 1.0927 1.0987 1.1029 1.1026 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 14 5 5 6 9 9 11 2 2 8 7 7 9 8 8 13 10 10 13 1 1 11 3 3 4 3 3 3 19 19 20 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 18 15 6 10 10 11 14 14 8 10 10 9 12 12 13 16 16 13 17 17 11 12 12 4 8 8 19 20 21 20 21 21 107.4268 115.0154 121.9466 120.1102 117.9431 119.5915 121.0422 119.3568 120.0091 122.5033 117.4781 120.2884 117.3412 122.3702 120.9544 118.3882 120.6572 118.2122 119.1799 122.6076 119.0295 119.5838 121.3866 122.5777 110.0854 127.3289 104.7498 110.2266 110.1633 111.2512 111.2638 109.13 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 18 18 15 15 14 14 14 5 5 6 6 11 11 14 14 9 9 14 14 9 9 11 11 2 2 8 8 7 7 9 9 8 8 16 16 10 10 17 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 15 15 15 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 8 10 4 8 19 20 21 9 12 9 12 2 10 2 10 13 16 13 16 3 4 3 4 7 12 7 12 13 17 13 17 1 12 1 12 1 11 1 179.6278 0.7769 0.4907 -178.5449 -178.2938 61.9411 -58.5463 -179.4541 0.7078 0.6339 -179.2043 -178.0732 0.8344 3.0482 -178.0442 -0.8822 179.2224 178.0154 -1.88 -164.9557 16.0663 16.1632 -162.8148 -1.1465 178.6833 179.9751 -0.1951 179.4183 -0.4006 -0.4162 179.7649 -179.6717 0.2535 0.2213 -179.8534 -179.6818 0.3934 0.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5422999999999 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.842465 0.000000 5.584591 3.467643 0.000000 5.972763 3.264300 2.268820 0.000000 5.242249 4.127394 6.738312 6.789181 0.000000 6.244395 2.545199 5.775774 5.672184 2.162749 0.000000 5.152578 2.918164 5.694074 5.696464 1.211566 1.239696 0.000000 3.982905 2.346637 2.320299 2.433315 4.763683 4.166480 3.798086 0.000000 4.512293 1.332777 3.294701 3.279673 3.591662 2.742404 2.501075 1.426162 0.000000 3.995853 2.431040 4.516920 4.590300 2.305514 2.293503 1.452789 2.458549 1.420081 0.000000 2.693084 3.617631 3.053845 3.363292 4.972076 4.960120 4.270242 1.385760 2.434795 2.817559 0.000000 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0.03880 0.00226 -0.05830 0.03710 0.27384 0.47025 -0.11341 0.07045 -0.00868 0.00074 0.00008 -0.01124 -0.00247 -0.01517 -0.18146 0.01274 0.00001 -0.01019 -0.00423 -0.00572 -0.00053 -0.00319 0.05791 -0.01277 -0.00167 0.00291 -0.00227 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97446 1.00968 1.08990 0.92531 1.80345 1.78313 1.80238 0.22671 0.22822 0.22743 0.93865 0.68182 0.91800 0.93752 0.51298 0.95254 1.13223 0.85949 0.94373 0.89192 1.21727 1.01197 1.24687 0.39710 0.20683 0.47683 1.13238 0.85929 0.95464 0.86924 1.03703 1.23171 1.16409 0.20630 0.45472 0.33551 1.13248 0.85918 0.97813 0.83688 1.24601 1.02910 1.12861 0.37257 0.31737 0.27303 1.13260 0.85891 0.98446 0.90869 1.00270 1.29007 1.05640 0.20474 0.37145 0.34261 1.13255 0.85903 0.97077 0.92527 1.33199 0.93309 1.10041 0.43641 0.17314 0.39219 1.15947 0.83054 0.89855 0.55800 1.01047 0.98408 0.99568 0.11691 0.10589 0.28751 1.17424 0.81386 0.75597 0.40020 0.89360 0.92519 0.82686 -0.14863 -0.19560 0.21268 1.17437 0.81382 0.77652 0.31845 0.94521 0.81133 0.80367 0.11886 0.06104 0.17456 1.17422 0.81399 0.75609 0.33049 0.83055 0.89799 0.89920 -0.05893 -0.15077 0.24008 1.17438 0.81393 0.75561 0.55596 0.92810 0.93110 0.75749 0.13795 0.08181 0.20204 1.17433 0.81400 0.75029 0.56437 0.95908 0.90158 0.77176 0.12810 0.08898 0.19100 1.17430 0.81400 0.74835 0.60688 0.95217 0.81129 0.85843 -0.00755 -0.06936 0.24368 1.17448 0.81383 0.80172 0.24185 0.89197 0.78767 0.82004 0.09710 0.16579 0.08055 1.17433 0.81434 0.75493 0.66258 0.70884 0.95222 0.98872 0.06824 0.17870 0.19269 0.50825 0.21734 0.50031 0.19673 0.42529 0.16827 0.51433 0.24875 0.51258 0.24401 0.51314 0.24009 -2.7604 1.2886 -1.0944 3.2370 -90.1651 -93.8822 -95.9854 1.3676 7.3579 2.9381 3.1792 -0.5379 -2.6412 1.3676 7.3579 2.9381 -108.9038 -101.2326 -32.8505 -6.2170 -13.2092 -20.0482 13.0751 -28.6156 -9.4063 -15.6873 -2648.7625 -1875.1709 -272.3308 -19.8529 189.0636 -110.5179 -105.7875 83.8879 -103.5145 -786.4555 -522.6630 -366.2243 -16.2921 31.8185 -56.0618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5422999999999 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.019500 0.000000 5.192605 4.242245 0.000000 6.455960 2.781057 2.329607 0.000000 5.317436 4.191748 7.200013 6.659182 0.000000 6.423629 2.535548 6.482247 5.294665 2.278188 0.000000 5.231432 2.911602 6.169049 5.436179 1.280931 1.324407 0.000000 4.113675 2.421777 2.381207 2.464328 4.836684 4.241720 3.807099 0.000000 4.660139 1.359749 3.715726 3.021364 3.680422 2.808278 2.516648 1.436202 0.000000 4.090402 2.457474 4.827716 4.445487 2.375746 2.386061 1.458907 2.461049 1.442846 0.000000 2.786233 3.701094 2.698905 3.677252 5.005605 5.036600 4.258092 1.411760 2.461346 2.799642 0.000000 2.780547 3.751858 5.001784 5.227672 2.755570 3.652514 2.455161 2.864303 2.504219 1.415219 2.447436 0.000000 1.813075 4.206789 4.104241 4.896607 4.150040 4.796373 3.729800 2.456652 2.847291 2.411680 1.411460 1.395179 0.000000 5.288724 2.891653 1.406262 1.248509 6.199610 5.228113 5.070290 1.498424 2.554885 3.851654 2.512468 4.361747 3.818502 0.000000 6.576976 5.221562 1.481895 2.720754 8.568903 7.636744 7.476258 3.748593 4.969861 6.198819 4.169447 6.466891 5.576550 2.436394 0.000000 2.920452 4.574177 2.295492 3.914556 6.073272 6.106242 5.350162 2.156823 3.442840 3.891750 1.092121 3.435380 2.181045 2.688113 3.661473 0.000000 2.952985 4.624077 6.066679 6.300769 2.396218 3.958379 2.640288 3.956728 3.481612 2.169084 3.451261 1.092748 2.187181 5.454286 7.538543 4.357021 0.000000 6.413273 1.028778 5.243387 3.780549 3.592769 1.614483 2.346209 3.262719 1.935251 2.454514 4.396355 3.865315 4.624106 3.907570 6.249243 5.362433 4.550349 0.000000 6.641520 6.156800 2.057238 3.787106 9.243041 8.493241 8.219612 4.437540 5.758991 6.875786 4.555505 6.955941 5.911317 3.318389 1.098707 3.825472 7.988369 7.176848 0.000000 7.016753 5.413353 2.131356 2.727983 8.862769 7.852014 7.750112 4.099945 5.252211 6.512133 4.594587 6.836590 5.989982 2.737785 1.102948 4.128185 7.908893 6.431835 1.817172 0.000000 7.275150 5.149494 2.130294 2.675274 8.766524 7.622704 7.615226 4.099518 5.132272 6.445173 4.750063 6.883591 6.136024 2.711762 1.102597 4.402096 7.964150 6.154101 1.817020 1.797020 0.000000 0.5975869 0.4030966 0.2420343 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 29252 LenC2= 5016 LenP2D= 16885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1197.93784322162 -1197.33954656308 0.598296658536 -1196.37214058739 0.967405975689 -1198.06533789030 -1.693197302903 -1198.17241873470 -0.107080844403 -1198.20596383940 -0.033545104699 -1198.29487995114 -0.088916111747 -1198.30859596087 -0.013716009729 -1198.30961160133 -0.001015640461 -1198.30989629283 -0.000284691494 -1198.30991202671 -0.000015733883 -1198.30991760980 -0.000005583086 -1198.30992032657 -0.000002716775 -1198.30992204517 -0.000001718599 -1198.30990617484 0.000015870332 -1198.30990628047 -0.000000105628 -1198.30990609776 0.000000182709 -1198.30990639480 -0.000000297045 -1198.30990649442 -0.000000099617 -1198.30990649770 -0.000000003280 -1198.30990649784 -0.000000000144 -1198.30990649793 -0.000000000084 -1198.30990649791 0.000000000012 -1198.30990650 23 1.195004575526e+03 -4.986189510010e+03 1.511210032108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08603674e+00 5.06968049e-01 -4.30570642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006000397 0.048970491 0.004617448 0.002841502 -0.050151597 -0.006603637 0.008141757 0.008836696 -0.014206546 -0.019839220 -0.031344177 0.058990068 0.089306018 0.042241135 -0.009032958 -0.013576072 -0.095356378 -0.009673591 -0.062659627 0.040911566 0.014989460 0.009743236 -0.004225557 0.001732831 0.002983382 0.012230237 0.002426983 -0.009789483 0.018495544 0.003898989 -0.002416559 0.007368909 0.001194560 0.014898559 -0.006055281 -0.003089626 -0.007801413 -0.029095007 -0.001986769 0.019424293 0.023188958 -0.044634529 -0.005120952 0.001771046 -0.006728990 0.001505108 -0.001368765 -0.000421709 -0.003413231 -0.001923037 0.000317041 -0.015290722 0.023227387 0.005001000 -0.006367013 -0.002202003 -0.000911066 -0.005029237 -0.000242626 0.003530918 -0.003540725 -0.005277541 0.000590121 0.095356378 0.025560505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.33932231878 -1198.33936442949 -0.000042110714 -1198.33934501059 0.000019418895 -1198.33936496468 -0.000019954089 -1198.33936635992 -0.000001395239 -1198.33936648114 -0.000000121217 -1198.33936650133 -0.000000020189 -1198.33936650220 -0.000000000870 -1198.33936650231 -0.000000000106 -1198.33936650235 -0.000000000042 -1198.33936650233 0.000000000014 -1198.33936650 11 1.193926028850e+03 -4.947686475912e+03 1.492694684554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -100.732396 -18.832821 -18.832702 -18.824958 -18.824262 -18.778409 -14.242963 -10.051932 -10.037869 -10.009894 -10.005218 -9.974361 -9.971676 -9.967916 -9.963910 -9.211329 -7.037433 -7.023175 -7.022806 -1.139217 -1.027549 -1.020868 -0.979573 -0.948135 -0.858142 -0.811169 -0.780567 -0.723703 -0.685004 -0.672218 -0.618469 -0.594393 -0.537496 -0.528697 -0.517307 -0.499453 -0.496616 -0.477689 -0.465035 -0.452180 -0.441325 -0.420227 -0.411990 -0.403945 -0.392058 -0.385005 -0.369729 -0.366438 -0.351896 -0.324549 -0.305958 -0.297759 -0.296891 -0.288787 -0.286763 -0.274010 -0.272885 -0.242208 -0.241774 -0.168210 -0.113058 -0.072826 -0.046032 -0.028628 0.020316 0.036210 0.052195 0.066651 0.081980 0.115253 0.122484 0.123590 0.143272 0.152777 0.160018 0.162128 0.168599 0.197530 0.199911 0.208026 0.210117 0.226864 0.230265 0.239076 0.253989 0.270158 0.276515 0.284844 0.295266 0.303291 0.319239 0.325255 0.336713 0.337489 0.344982 0.364728 0.369031 0.388423 0.407562 0.410088 0.432271 0.456016 0.469953 0.475670 0.486351 0.506757 0.514319 0.515133 0.525005 0.571199 0.577133 0.596516 0.635529 0.635822 0.655527 0.666957 0.668360 0.681960 0.699012 0.705452 0.721340 0.732176 0.750325 0.776370 0.799237 0.804180 0.824826 0.856583 0.865118 0.895534 0.928492 0.957023 0.966300 0.993009 1.013903 1.032271 1.047200 1.070066 1.075198 1.087973 1.143708 1.154014 1.207746 1.262002 1.363555 1.378209 1.512157 1.644668 1.677438 1.711373 1.766372 5.847984 5.881944 5.883630 8.794655 22.193201 22.461706 22.490957 22.508741 22.560719 22.620126 22.636363 22.725167 31.316092 41.415972 41.484092 41.497919 41.527790 41.535456 217.698956 137.016862 29.116815 29.116598 29.114990 29.116194 29.116655 22.046962 15.956382 15.955510 15.953739 15.955598 15.953254 15.953315 15.953369 15.958521 21.398218 20.478770 20.497902 20.497949 2.474387 2.475044 2.549372 2.835239 2.827126 1.781986 2.411203 1.903819 2.203517 1.809902 1.864826 1.661363 2.117748 1.938394 2.065869 1.931804 1.671058 1.706436 1.637177 2.358379 1.717375 1.331369 2.151736 1.398785 1.636819 1.686630 1.850474 1.435867 1.606430 2.225236 2.161413 2.125073 2.419426 2.426395 2.144518 1.817500 2.498547 2.411837 2.325182 2.210151 2.459545 1.974631 1.896108 2.743618 2.156593 2.521504 2.817721 2.444092 2.116179 1.255570 1.950159 1.833198 2.554133 2.227618 2.055307 1.354405 1.547934 1.713375 2.382912 1.962470 1.630700 2.078963 1.509813 1.385788 1.379283 1.750759 1.694525 1.616472 1.852004 1.458250 1.915295 1.738652 2.146290 2.047465 1.823747 2.148107 1.609898 2.108663 2.673598 2.071744 1.744853 2.228783 2.542960 1.657852 2.018151 2.403038 2.687244 2.272227 2.363232 2.696781 2.803555 1.999290 2.720176 2.694539 2.699710 2.941153 2.902043 2.493436 2.643886 2.531707 2.551964 2.579388 2.597266 2.567194 2.557553 2.701944 2.590168 2.762016 2.682381 2.685407 2.637145 2.949832 2.814784 2.927650 2.760068 2.922874 2.557982 2.769537 2.893517 2.802120 3.129895 3.406443 3.099337 3.077711 2.817713 3.712804 3.331508 4.904876 5.069817 5.244542 5.387137 5.253627 16.517091 16.559977 16.530691 34.870004 57.412102 57.406690 57.390393 57.409655 57.404319 57.395630 57.393665 57.383735 80.066137 105.851860 105.849052 105.844029 105.839775 105.841017 561.941109 1.193926028850D+03 PT2144.500S 2017-12-17T05:07:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O N C C C C C C C C H H H H H H 0.019940 -0.384245 -0.244918 -0.173368 -0.152622 -0.254846 0.052899 0.341640 0.002162 0.267090 -0.338378 -0.343494 -0.132174 0.124998 -0.495590 0.274413 0.302956 0.406442 0.236919 0.243411 0.246765 0.00000 -18.77841 -14.24296 -10.05193 -10.03787 -10.00989 -10.00522 -9.97436 -9.97168 -9.96792 -9.96391 -9.21133 -7.03743 -7.02317 -7.02281 -1.13922 -1.02755 -1.02087 -0.97957 -0.94814 -0.85814 -0.81117 -0.78057 -0.72370 -0.68500 -0.67222 -0.61847 -0.59439 -0.53750 -0.52870 -0.51731 -0.49945 -0.49662 -0.47769 -0.46503 -0.45218 -0.44132 -0.42023 -0.41199 -0.40394 -0.39206 -0.38500 -0.36973 -0.36644 -0.35190 -0.32455 -0.30596 -0.29776 -0.29689 -0.28879 -0.28676 -0.27401 -0.27288 -0.24221 -0.24177 -0.16821 -0.11306 -0.07283 -0.04603 -0.02863 0.02032 0.03621 0.05220 0.06665 0.08198 0.11525 0.12248 0.12359 0.14327 0.15278 0.16002 0.16213 0.16860 0.19753 0.19991 0.20803 0.21012 0.22686 0.23026 0.23908 0.25399 0.27016 0.27652 0.28484 0.29527 0.30329 0.31924 0.32526 0.33671 0.33749 0.34498 0.36473 0.36903 0.38842 0.40756 0.41009 0.43227 0.45602 0.46995 0.47567 0.48635 0.50676 0.51432 0.51513 0.52501 0.57120 0.57713 0.59652 0.63553 0.63582 0.65553 0.66696 0.66836 0.68196 0.69901 0.70545 0.72134 0.73218 0.75032 0.77637 0.79924 0.80418 0.82483 0.85658 0.86512 0.89553 0.92849 0.95702 0.96630 0.99301 1.01390 1.03227 1.04720 1.07007 1.07520 1.08797 1.14371 1.15401 1.20775 1.26200 1.36356 1.37821 1.51216 1.64467 1.67744 1.71137 1.76637 5.84798 5.88194 5.88363 8.79465 22.19320 22.46171 22.49096 22.50874 22.56072 22.62013 22.63636 22.72517 31.31609 41.41597 41.48409 41.49792 41.52779 41.53546 217.69896 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 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 -100.73240 -18.83282 -18.83270 -18.82496 -18.82426 -18.77841 -14.24296 -10.05193 -10.03787 -10.00989 -10.00522 -9.97436 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97483 1.00998 1.09221 0.92834 1.80357 1.78106 1.80266 0.22699 0.22892 0.22771 0.93659 0.64840 0.91799 0.95890 0.54086 0.97241 1.13233 0.85934 0.95523 0.89848 1.21028 1.00898 1.23016 0.33405 0.22310 0.47571 1.13240 0.85930 0.94973 0.89706 0.97586 1.18506 1.25313 0.17856 0.39749 0.47078 1.13256 0.85909 0.98086 0.85996 1.30201 1.05643 1.00815 0.41742 0.22036 0.36061 1.13277 0.85880 0.99401 0.93369 0.99720 1.24449 1.04298 0.23994 0.37021 0.35885 1.13273 0.85890 0.98172 0.95040 1.33860 0.86008 1.09818 0.45000 0.17557 0.41363 1.15965 0.83049 0.89083 0.65335 0.98833 0.94915 0.97370 0.12366 0.09146 0.31091 1.17429 0.81391 0.75048 0.47350 0.88528 0.91260 0.82472 -0.09781 -0.18961 0.24817 1.17443 0.81383 0.77424 0.35481 0.94467 0.80732 0.77836 0.12700 0.03391 0.17378 1.17427 0.81403 0.75795 0.34041 0.80509 0.90370 0.89696 -0.08741 -0.15543 0.25084 1.17441 0.81389 0.75828 0.58000 0.95623 0.92526 0.71861 0.08101 0.06790 0.18835 1.17436 0.81400 0.75546 0.56460 0.96898 0.90327 0.74947 0.12509 0.09726 0.19215 1.17441 0.81400 0.74098 0.66978 0.94976 0.76906 0.84156 -0.06354 -0.06014 0.25507 1.17458 0.81389 0.80024 0.24333 0.86616 0.83893 0.75137 0.06925 0.08597 0.16306 1.17437 0.81432 0.75235 0.67211 0.69005 0.95597 0.98165 0.07263 0.18013 0.20298 0.50420 0.18568 0.50067 0.18544 0.44322 0.18115 0.51262 0.25185 0.50950 0.24500 0.50905 0.24245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O O N C C C C C C C C H H H H H H -0.019277 -0.327656 -0.299379 -0.197449 -0.172935 -0.259809 0.028473 0.204467 0.017641 0.299603 -0.263929 -0.344634 -0.090944 0.193223 -0.496564 0.310123 0.313884 0.375629 0.235534 0.245502 0.248495 0.00000 -1.27028893e+00 9.92492156e-01 -1.34335832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2288 2.5227 -0.3414 4.1116 -89.2334 -102.3295 -91.5214 -0.6496 1.4070 1.5718 5.1280 -7.9680 2.8400 -0.6496 1.4070 1.5718 -148.2998 -70.3414 -0.2741 9.2789 0.7069 -5.9822 2.1647 -30.5151 -3.6146 -4.5391 -2822.9710 -2028.7297 -103.9515 31.0653 7.9367 -79.6580 -3.6273 -26.0944 -9.4564 -882.9147 -505.0139 -353.7668 6.5419 2.6908 -16.7245 0 -1198.3393665 4.049E-9 1.034E-4 3.8125576,-5.9240358,2.1114783,-0.4829953,1.046104,1.1685976 C01 [X(C8H6Cl1N1O5)] -1.2702889 0.9924922 -0.1343358 @ -0.000002444 0.000159120 0.000017618 -0.000049930 0.000045139 0.000008420 0.000251853 -0.000066285 -0.000038405 0.000023151 -0.000198938 0.000008087 0.000103598 0.000080046 0.000007256 -0.000066964 0.000260880 0.000022884 -0.000123936 -0.000267377 -0.000032315 0.000033834 0.000023180 -0.000055007 -0.000083135 0.000031354 -0.000011559 0.000233015 -0.000100799 0.000008879 -0.000120687 -0.000073816 0.000033617 -0.000147649 0.000076776 0.000010348 0.000234657 -0.000047225 -0.000007977 -0.000261145 0.000228952 0.000056821 -0.000114024 0.000012082 0.000029874 0.000015284 0.000004379 -0.000029403 -0.000002053 0.000010017 -0.000000672 0.000096299 -0.000141760 -0.000013354 -0.000015344 -0.000002267 0.000002099 -0.000004283 -0.000019193 0.000028994 -0.000000097 -0.000014263 -0.000046204 225.5422999999999 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235651 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H6ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5422999999999 0 1 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7902.inp" -scrdir="/scratch/" chk=000235651-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 000235651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000290 0.000098 0.090443 0.021340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.7263902386 170 396 170 59 59 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 21 21 21 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 0 225.5422999999999 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.019500 0.000000 5.192606 4.242245 0.000000 6.455961 2.781058 2.329607 0.000000 5.317436 4.191748 7.200014 6.659182 0.000000 6.423629 2.535548 6.482247 5.294665 2.278189 0.000000 5.231433 2.911602 6.169050 5.436179 1.280931 1.324406 0.000000 4.113675 2.421777 2.381207 2.464328 4.836684 4.241720 3.807099 0.000000 4.660139 1.359749 3.715726 3.021365 3.680422 2.808278 2.516648 1.436202 0.000000 4.090401 2.457474 4.827716 4.445487 2.375747 2.386061 1.458907 2.461049 1.442846 0.000000 2.786234 3.701094 2.698906 3.677252 5.005606 5.036600 4.258093 1.411760 2.461346 2.799642 0.000000 2.780547 3.751857 5.001784 5.227672 2.755570 3.652513 2.455162 2.864303 2.504218 1.415219 2.447436 0.000000 1.813075 4.206789 4.104241 4.896608 4.150040 4.796373 3.729801 2.456652 2.847290 2.411680 1.411460 1.395179 0.000000 5.288724 2.891653 1.406262 1.248510 6.199611 5.228113 5.070291 1.498424 2.554885 3.851654 2.512468 4.361747 3.818502 0.000000 6.576976 5.221562 1.481895 2.720754 8.568903 7.636743 7.476258 3.748593 4.969860 6.198819 4.169447 6.466891 5.576550 2.436394 0.000000 2.920452 4.574177 2.295493 3.914556 6.073272 6.106241 5.350162 2.156823 3.442839 3.891750 1.092121 3.435380 2.181045 2.688112 3.661474 0.000000 2.952985 4.624077 6.066679 6.300768 2.396218 3.958379 2.640288 3.956727 3.481611 2.169084 3.451261 1.092748 2.187181 5.454286 7.538542 4.357021 0.000000 6.413273 1.028778 5.243387 3.780549 3.592769 1.614482 2.346209 3.262719 1.935252 2.454514 4.396355 3.865315 4.624105 3.907570 6.249243 5.362433 4.550349 0.000000 6.641520 6.156800 2.057237 3.787106 9.243041 8.493240 8.219612 4.437540 5.758991 6.875785 4.555505 6.955940 5.911317 3.318388 1.098707 3.825472 7.988368 7.176847 0.000000 7.016754 5.413353 2.131356 2.727982 8.862770 7.852014 7.750113 4.099945 5.252211 6.512133 4.594587 6.836590 5.989982 2.737785 1.102948 4.128185 7.908892 6.431835 1.817171 0.000000 7.275150 5.149494 2.130294 2.675274 8.766524 7.622704 7.615226 4.099518 5.132272 6.445173 4.750063 6.883591 6.136024 2.711762 1.102597 4.402097 7.964150 6.154101 1.817019 1.797020 0.000000 C8H6ClNO5 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 0 225.5422999999999 AuxInfo=1/0/N:15,11,12,13,8,10,9,14,1,7,2,4,5,6,3/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;;s2s8;s7s9;s8;s10;s1s11s12;s3s4s8;s3;s11;s12;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5975869 0.4030966 0.2420343 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= 5671 NPrTT= 29252 LenC2= 5016 LenP2D= 16885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1197.93521693417 -1197.21305310143 0.722163832736 -1197.77569262984 -0.562639528407 -1195.80503842273 1.970654207103 -1198.21702362369 -2.411985200951 -1198.11258001591 0.104443607771 -1198.23755756823 -0.124977552317 -1198.33638404105 -0.098826472823 -1198.33781828848 -0.001434247428 -1198.33913261851 -0.001314330025 -1198.33924548175 -0.000112863248 -1198.33927404718 -0.000028565428 -1198.33927590837 -0.000001861188 -1198.33936524923 -0.000089340861 -1198.33936490168 0.000000347556 -1198.33936509821 -0.000000196535 -1198.33936512522 -0.000000027005 -1198.33936555426 -0.000000429046 -1198.33936556629 -0.000000012028 -1198.33936556727 -0.000000000977 -1198.33936556728 -0.000000000013 -1198.33936556730 -0.000000000017 -1198.33936557 22 1.193925858318e+03 -4.947685815172e+03 1.492694201047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146909. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.92D-15 1.52D-09 XBig12= 7.46D+02 1.56D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.92D-15 1.52D-09 XBig12= 4.78D+02 5.17D+00. 63 vectors produced by pass 2 Test12= 9.92D-15 1.52D-09 XBig12= 1.77D+00 2.47D-01. 63 vectors produced by pass 3 Test12= 9.92D-15 1.52D-09 XBig12= 3.71D-03 8.77D-03. 58 vectors produced by pass 4 Test12= 9.92D-15 1.52D-09 XBig12= 1.59D-06 1.39D-04. 17 vectors produced by pass 5 Test12= 9.92D-15 1.52D-09 XBig12= 2.44D-10 2.86D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.52D-09 XBig12= 6.27D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.69D-15 Solved reduced A of dimension 329 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.598 -3.607 162.941 -0.599 -0.988 51.586 400.356 15.641 402.194 -3.203 -7.572 77.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.900S 2017-12-17T05:11:40.000+01:00 -100.73242 -18.83282 -18.83271 -18.82495 -18.82427 -18.77841 -14.24297 -10.05194 -10.03787 -10.00990 -10.00522 -9.97437 -9.97168 -9.96792 -9.96391 -9.21135 -7.03745 -7.02319 -7.02283 -1.13922 -1.02755 -1.02087 -0.97958 -0.94814 -0.85815 -0.81117 -0.78057 -0.72371 -0.68501 -0.67222 -0.61847 -0.59439 -0.53750 -0.52870 -0.51731 -0.49946 -0.49662 -0.47769 -0.46504 -0.45218 -0.44133 -0.42023 -0.41199 -0.40395 -0.39206 -0.38501 -0.36973 -0.36644 -0.35190 -0.32455 -0.30596 -0.29776 -0.29689 -0.28879 -0.28677 -0.27401 -0.27289 -0.24221 -0.24178 -0.16821 -0.11306 -0.07283 -0.04603 -0.02863 0.02031 0.03621 0.05219 0.06665 0.08197 0.11525 0.12248 0.12358 0.14328 0.15278 0.16002 0.16212 0.16860 0.19753 0.19991 0.20802 0.21010 0.22685 0.23026 0.23908 0.25398 0.27015 0.27651 0.28485 0.29528 0.30329 0.31924 0.32526 0.33673 0.33748 0.34498 0.36472 0.36904 0.38842 0.40756 0.41009 0.43227 0.45600 0.46997 0.47566 0.48634 0.50675 0.51431 0.51513 0.52500 0.57119 0.57714 0.59651 0.63552 0.63582 0.65551 0.66694 0.66835 0.68194 0.69900 0.70544 0.72134 0.73215 0.75032 0.77636 0.79923 0.80417 0.82481 0.85656 0.86511 0.89552 0.92851 0.95703 0.96629 0.99301 1.01389 1.03228 1.04721 1.07006 1.07520 1.08796 1.14370 1.15401 1.20773 1.26198 1.36356 1.37820 1.51216 1.64464 1.67744 1.71136 1.76636 5.84795 5.88195 5.88362 8.79462 22.19320 22.46170 22.49095 22.50874 22.56071 22.62012 22.63636 22.72516 31.31609 41.41597 41.48409 41.49792 41.52779 41.53545 217.69893 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 Cl O O O O O N C C C C C C C C H H H H H H -0.019346 -0.327673 -0.299372 -0.197424 -0.172922 -0.259796 0.028467 0.204372 0.017770 0.299523 -0.263910 -0.344624 -0.090893 0.193179 -0.496556 0.310139 0.313897 0.375624 0.235537 0.245506 0.248502 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 Cl O O O O O N C C C C C C C C -0.019346 0.047951 -0.299372 -0.197424 -0.172922 -0.259796 0.028467 0.204372 0.017770 0.299523 0.046229 -0.030727 -0.090893 0.193179 0.232989 0.00000 -1.19635639e+00 1.08166336e+00 -1.23514810e-01 1.83598418e+02 -3.60736840e+00 1.62941011e+02 -5.98537923e-01 -9.88328655e-01 5.15858173e+01 -6.9010 -5.4179 -3.9017 0.0023 0.0025 0.0027 16.8466 55.8120 89.3138 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 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