Gaussian 09 GINC-KIMIK2035 CBGUSER 000262338 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.5422999999999 0 1 AuxInfo=1/0/N:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31264.inp" -scrdir="/scratch/" chk=000262338.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 000262338 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 9 10 10 11 12 12 14 15 15 15 13 9 15 11 21 7 7 14 8 9 10 11 12 14 13 13 16 17 18 19 20 1.7124 1.3497 1.4595 1.3711 0.9988 1.2261 1.2142 1.206 1.4729 1.413 1.4183 1.4367 1.3836 1.518 1.3899 1.4079 1.0951 1.1024 1.099 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 7 7 9 2 2 8 8 8 12 3 3 9 10 10 13 1 1 11 6 6 10 2 2 2 18 18 19 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 15 21 5 8 8 9 10 10 8 11 11 12 14 14 9 13 13 13 16 16 11 12 12 10 17 17 18 19 20 19 20 20 119.3444 112.3187 124.6016 116.7208 118.6763 119.6996 120.0392 120.2547 114.9355 126.5239 118.5404 120.5488 121.6032 117.8455 116.1738 124.1135 119.7127 119.6402 120.6354 119.7172 119.454 119.2487 121.2971 120.675 123.974 115.3192 100.6273 110.0699 110.1616 111.9036 111.8887 111.6681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 21 21 4 4 5 5 7 7 10 10 7 7 9 9 2 2 8 8 8 8 14 14 8 8 12 12 3 3 9 9 10 10 16 16 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 15 15 15 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 8 11 18 19 20 9 13 9 10 9 10 2 11 2 11 12 14 12 14 3 13 3 13 13 16 13 16 6 17 6 17 1 12 1 12 1 11 1 11 178.6882 -1.4984 -179.2703 62.5233 -61.0434 178.0967 -1.9291 -177.3391 1.7379 3.0455 -177.8775 -0.8077 179.3629 -179.8826 0.288 -178.6789 1.9051 0.3929 -179.0231 -0.3278 179.6968 179.4796 -0.4958 -0.861 178.1611 178.5765 -2.4014 -130.9087 51.0607 49.66 -128.3706 0.2499 -179.94 -179.7767 0.0334 -179.538 0.6515 1.4308 -178.3797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5125 LenP2D= 17435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00458 0.00597 0.00859 0.01483 0.01655 0.01752 0.01887 0.01948 0.02082 0.02092 0.02183 0.02257 0.02796 0.07632 0.08004 0.10099 0.11020 0.13952 0.15223 0.15415 0.15857 0.16084 0.16416 0.16924 0.18166 0.20531 0.22682 0.24269 0.24448 0.24840 0.25269 0.25637 0.27169 0.29630 0.30341 0.31746 0.33510 0.33811 0.34052 0.34267 0.34342 0.35442 0.36652 0.38246 0.42550 0.43433 0.45105 0.46065 0.47890 0.48194 0.51134 0.58805 0.63399 0.72752 0.89201 1.01093 RFO step: Lambda=-3.05122866D-07. 1 2 3 0.00173621 0.00000313 0.00000000 0.00000295 0.00000019 0.00000019 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 3.45662 2.61689 2.80891 2.61604 1.88232 2.43156 2.43781 2.38029 2.80894 2.67388 2.68678 2.69945 2.68000 2.82701 2.68043 2.63641 2.06844 2.09829 2.07655 2.08256 2.08671 2.06158 1.92656 2.17970 2.04763 2.05554 2.04303 2.09432 2.14569 2.07840 2.13812 2.05993 2.06025 2.16811 2.05399 2.05510 2.15518 2.07267 2.08706 2.05921 2.13687 2.03841 2.10431 2.14024 2.13153 2.11232 2.03934 1.82310 1.93114 1.90599 1.93127 1.92257 1.94591 2.14269 -1.12587 3.11674 1.03799 -1.11021 -3.08965 0.02853 -0.95236 2.17081 2.21457 -0.94544 -0.17023 3.09264 2.99038 -0.02993 -3.08757 0.00911 0.03447 3.13115 0.10792 -3.01139 3.12382 0.00451 -0.01326 3.11892 -3.11292 0.01926 -3.12580 0.01612 -0.02897 3.11295 0.01675 -3.10214 3.13470 0.01582 -3.12935 -0.01130 0.02209 3.14014 0.00007 -0.00005 0.00008 -0.00007 0.00000 0.00000 -0.00015 -0.00006 -0.00007 -0.00007 0.00003 0.00003 -0.00002 0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00007 0.00002 -0.00009 -0.00015 0.00018 -0.00003 -0.00011 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00017 0.00016 0.00019 0.00000 -0.00003 0.00011 -0.00004 -0.00002 0.00004 0.00013 0.00013 -0.00003 -0.00016 0.00015 -0.00002 0.00002 -0.00001 -0.00006 0.00005 -0.00011 0.00004 0.00015 0.00004 -0.00010 -0.00011 0.00020 -0.00015 0.00023 -0.00009 -0.00005 0.00003 0.00003 0.00004 -0.00012 0.00007 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00004 0.00005 -0.00006 0.00002 0.00003 0.00013 0.00028 -0.00044 -0.00005 -0.00006 0.00014 -0.00001 0.00008 -0.00172 -0.00188 -0.00193 -0.00016 -0.00037 0.00044 0.00047 0.00051 0.00054 -0.00009 -0.00018 -0.00013 -0.00021 0.00007 -0.00037 0.00010 -0.00034 -0.00009 0.00011 -0.00001 0.00019 0.00004 -0.00006 0.00045 0.00035 -0.00005 -0.00015 -0.00048 -0.00058 0.00004 0.00015 -0.00017 -0.00006 0.00006 -0.00006 0.00016 0.00005 0.00013 0.00000 0.00022 -0.00017 0.00000 0.00000 -0.00015 -0.00006 -0.00019 -0.00013 0.00005 0.00006 -0.00009 0.00004 -0.00006 0.00003 0.00004 0.00008 -0.00003 0.00004 -0.00002 -0.00050 0.00009 0.00015 0.00015 -0.00029 -0.00037 0.00062 -0.00025 -0.00007 -0.00027 0.00027 0.00010 -0.00028 0.00020 -0.00008 0.00018 -0.00011 0.00007 -0.00012 0.00005 0.00005 0.00002 -0.00007 0.00013 0.00005 -0.00018 -0.00005 -0.00033 -0.00003 -0.00004 0.00018 0.00025 -0.00134 -0.00199 -0.00130 -0.00105 -0.00113 -0.00031 -0.00051 -0.00053 -0.00088 -0.00102 -0.00138 -0.00037 0.00029 -0.00002 0.00064 -0.00001 0.00058 -0.00039 0.00020 0.00002 0.00021 -0.00065 -0.00046 -0.00004 0.00042 -0.00058 -0.00012 -0.00043 -0.00082 0.00016 -0.00024 0.00048 0.00027 0.00027 0.00006 -0.00002 0.00020 -0.00050 -0.00028 0.00030 0.00016 0.00041 -0.00018 -0.00004 0.00011 -0.00019 -0.00008 -0.00015 -0.00001 0.00018 0.00003 -0.00024 0.00019 -0.00008 0.00005 0.00002 0.00002 0.00002 -0.00007 0.00001 -0.00035 0.00013 0.00005 0.00005 -0.00009 -0.00051 0.00085 -0.00034 -0.00012 -0.00024 0.00030 0.00014 -0.00040 0.00026 -0.00009 0.00023 -0.00014 0.00007 -0.00009 0.00002 0.00003 -0.00002 -0.00001 0.00007 0.00007 -0.00014 0.00008 -0.00006 -0.00047 -0.00009 0.00012 0.00038 -0.00135 -0.00191 -0.00302 -0.00293 -0.00306 -0.00047 -0.00089 -0.00009 -0.00042 -0.00051 -0.00084 -0.00047 0.00011 -0.00015 0.00043 0.00005 0.00021 -0.00029 -0.00014 -0.00008 0.00032 -0.00066 -0.00027 0.00000 0.00036 -0.00013 0.00023 -0.00048 -0.00097 -0.00033 -0.00082 0.00052 0.00042 0.00010 0.00000 0.00004 0.00014 -0.00034 -0.00024 3.45692 2.61705 2.80932 2.61586 1.88228 2.43166 2.43761 2.38021 2.80880 2.67387 2.68696 2.69948 2.67975 2.82720 2.68035 2.63646 2.06846 2.09831 2.07657 2.08248 2.08672 2.06124 1.92669 2.17975 2.04768 2.05545 2.04251 2.09517 2.14534 2.07828 2.13788 2.06022 2.06039 2.16771 2.05425 2.05501 2.15541 2.07253 2.08713 2.05912 2.13690 2.03844 2.10429 2.14023 2.13160 2.11239 2.03920 1.82318 1.93109 1.90552 1.93118 1.92269 1.94630 2.14135 -1.12778 3.11372 1.03506 -1.11327 -3.09012 0.02764 -0.95245 2.17039 2.21406 -0.94628 -0.17069 3.09275 2.99023 -0.02951 -3.08752 0.00932 0.03418 3.13101 0.10785 -3.01107 3.12316 0.00424 -0.01327 3.11928 -3.11306 0.01949 -3.12629 0.01515 -0.02930 3.11213 0.01726 -3.10172 3.13480 0.01581 -3.12932 -0.01116 0.02174 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000043 0.008370 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.045480e-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 9 10 10 11 12 12 14 15 15 15 13 9 15 11 21 7 7 14 8 9 10 11 12 14 13 13 16 17 18 19 20 1.8292 1.3848 1.4864 1.3843 0.9961 1.2867 1.29 1.2596 1.4864 1.415 1.4218 1.4285 1.4182 1.496 1.4184 1.3951 1.0946 1.1104 1.0989 1.102 1.1042 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 11 4 4 5 7 7 9 2 2 8 8 8 12 3 3 9 10 10 13 1 1 11 6 6 10 2 2 2 18 18 19 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 15 21 5 8 8 9 10 10 8 11 11 12 14 14 9 13 13 13 16 16 11 12 12 10 17 17 18 19 20 19 20 20 118.1201 110.3836 124.8875 117.3208 117.774 117.0568 119.9954 122.9388 119.0836 122.5055 118.0251 118.0438 124.2236 117.6849 117.7488 123.4828 118.7552 119.5799 117.9839 122.4339 116.7922 120.5679 122.627 122.1275 121.0268 116.8457 104.4561 110.6464 109.2051 110.6536 110.155 111.4925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 21 21 4 4 5 5 7 7 10 10 7 7 9 9 2 2 8 8 8 8 14 14 8 8 12 12 3 3 9 9 10 10 16 2 2 2 2 2 3 3 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 9 9 15 15 15 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 8 11 18 19 20 9 13 9 10 9 10 2 11 2 11 12 14 12 14 3 13 3 13 13 16 13 16 6 17 6 17 1 12 1 12 1 11 1 122.7672 -64.5078 178.5758 59.4723 -63.6106 -177.0239 1.6344 -54.5662 124.378 126.8857 -54.17 -9.7532 177.1955 171.3362 -1.7151 -176.9048 0.522 1.9749 179.4017 6.1836 -172.5399 178.9817 0.2582 -0.76 178.7009 -178.3574 1.1035 -179.0954 0.9238 -1.66 178.3592 0.9595 -177.7394 179.605 0.9061 -179.2986 -0.6475 1.2654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172722 0.000000 3.021867 2.848478 0.000000 6.619795 3.935820 5.938966 0.000000 6.662737 2.344921 5.008055 2.160651 0.000000 5.470590 5.823094 6.402653 3.357073 5.129672 0.000000 5.985979 2.712400 4.879263 1.226133 1.214169 3.927185 0.000000 4.513238 2.329424 3.672802 2.301509 2.315162 3.528481 1.472905 0.000000 4.020962 1.349665 2.383643 3.579566 2.761047 4.741314 2.495659 1.413004 0.000000 3.981224 3.642729 4.184013 2.737677 3.592301 2.372015 2.504530 1.418335 2.455153 0.000000 2.684118 2.488715 1.371107 4.750482 4.194685 5.047725 3.803063 2.449579 1.436679 2.814288 0.000000 2.696390 4.178489 3.717620 4.120111 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0.02821 -0.03836 0.43635 0.24382 -0.12743 0.00404 -0.03251 0.16701 -0.13331 -0.00301 -0.06707 -0.03254 0.02845 -0.00352 0.02675 0.02577 -0.01702 0.00065 0.00172 0.00556 -0.00279 0.01392 -0.00533 -0.02771 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 1.22403 0.97461 1.00949 1.08967 0.93051 1.79087 1.79520 1.80272 0.22756 0.22735 0.22736 0.78014 0.83376 0.92283 0.66505 0.76570 0.95369 1.13234 0.85925 0.95342 0.88839 1.14745 1.02374 1.27012 0.29327 0.19196 0.44425 1.13225 0.85948 0.94344 0.89847 0.98518 1.18328 1.30819 0.21180 0.39934 0.51909 1.13260 0.85892 0.98035 0.91554 1.01343 1.26823 1.07037 0.22084 0.36576 0.36847 1.13262 0.85885 0.98742 0.90339 1.38532 0.93067 1.02905 0.39671 0.16641 0.34255 1.13248 0.85919 0.97795 0.84877 1.24403 1.03881 1.11117 0.39223 0.23423 0.31691 1.15948 0.83053 0.89926 0.55869 1.00305 0.99086 0.99617 0.15095 0.08490 0.29122 1.17424 0.81384 0.75121 0.42085 0.83263 0.88964 0.89070 -0.02428 -0.05742 0.23003 1.17434 0.81389 0.77509 0.27932 0.94687 0.79626 0.82835 0.06496 -0.02116 0.19093 1.17432 0.81385 0.75800 0.42605 0.93177 0.90572 0.78414 -0.03308 -0.25981 0.19777 1.17429 0.81398 0.76516 0.25060 0.79632 0.91881 0.86811 -0.01667 -0.16193 0.19817 1.17431 0.81401 0.74731 0.54592 0.89084 0.95870 0.79191 0.08552 0.17193 0.21278 1.17427 0.81390 0.73964 0.68224 0.86907 0.88320 0.87712 0.09024 0.00925 0.27100 1.17458 0.81382 0.79856 0.47206 0.87686 0.79516 0.83742 0.14080 0.11097 0.14065 1.17435 0.81417 0.75601 0.68259 0.76289 0.90093 0.97579 0.08105 0.15692 0.18900 0.50643 0.20782 0.51281 0.27993 0.51441 0.24541 0.51403 0.24381 0.51447 0.24597 0.46553 0.15831 7.3723 -0.4667 0.6585 7.4163 -94.2202 -98.4914 -89.7094 -0.4878 -5.2331 4.0078 -0.0799 -4.3511 4.4309 -0.4878 -5.2331 4.0078 34.8946 -84.1441 25.1523 30.3096 -32.3061 8.6009 -22.9059 -24.5721 13.4416 -5.3749 -2277.9261 -1922.9745 -138.7011 -23.6406 50.2568 -63.6212 -24.9876 85.9400 -60.1444 -787.1216 -394.6905 -341.5000 -4.0581 4.7633 -30.5477 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:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236506 0.000000 3.044529 2.820733 0.000000 6.737132 2.859475 5.198038 0.000000 6.825777 3.732737 5.835772 2.284442 0.000000 5.419121 6.111521 6.470959 5.212151 4.203112 0.000000 6.089249 2.774911 4.882532 1.286725 1.290031 4.266009 0.000000 4.604266 2.413434 3.690120 2.370826 2.379232 3.717766 1.486429 0.000000 4.112120 1.384799 2.407996 2.937040 3.475146 4.906221 2.474869 1.414955 0.000000 4.127909 3.732263 4.243856 3.490645 3.000729 2.414284 2.518735 1.421782 2.492252 0.000000 2.774304 2.466639 1.384347 4.283204 4.703290 5.109021 3.782464 2.437636 1.428488 2.860263 0.000000 2.808528 4.236617 3.746375 4.667369 4.360175 2.831276 3.802658 2.434894 2.858942 1.418193 2.468239 0.000000 1.829164 3.733788 2.468787 4.955777 5.022351 4.225781 4.261114 2.775685 2.449894 2.431262 1.418422 1.395129 0.000000 5.295940 4.989092 5.739007 3.984069 3.016213 1.259597 3.006719 2.579140 3.882538 1.495987 4.354980 2.494129 3.780348 0.000000 5.767865 1.486409 3.033834 3.442280 4.930062 7.193261 3.830834 3.562696 2.463208 4.828064 3.154391 5.194749 4.500909 6.094794 0.000000 2.984431 5.330116 4.651858 5.567725 5.081972 2.463560 4.674149 3.419855 3.953278 2.160120 3.468919 1.094570 2.186887 2.651231 6.271880 0.000000 6.282953 5.093018 6.342971 3.541441 2.365626 2.064292 2.635691 2.803220 4.214493 2.229609 4.982497 3.478783 4.654035 1.110367 6.194331 3.752663 0.000000 6.727878 2.057282 3.854296 3.874179 5.304167 8.043704 4.348933 4.341477 3.323682 5.688695 4.096343 6.151304 5.476884 6.893032 1.098862 7.241147 6.878905 0.000000 5.243864 2.139879 2.375029 4.383567 5.763493 7.533861 4.645786 4.067315 2.768527 5.157447 2.928492 5.225607 4.281585 6.539344 1.102042 6.262926 6.803823 1.810047 0.000000 6.084425 2.123346 3.675214 2.994723 4.879089 7.029005 3.676133 3.575731 2.776436 4.793594 3.563630 5.268966 4.745473 5.930093 1.104238 6.304201 5.956654 1.806384 1.823607 0.000000 2.442114 3.805254 0.996082 6.086440 6.618066 6.736433 5.704903 4.402416 3.251201 4.700249 1.967019 3.914796 2.526323 6.164823 3.986800 4.651763 6.891627 4.795882 3.221431 4.576556 0.000000 0.6299297 0.4683535 0.2794618 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= 164 164 164 164 164 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 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 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= 5112 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.64D-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= 164 164 164 164 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1197.88621841912 -1197.36851804138 0.517700377742 -1195.85873071928 1.509787322103 -1197.98080163506 -2.122070915784 -1198.10876552069 -0.127963885629 -1198.17718581959 -0.068420298901 -1198.24038620079 -0.063200381197 -1198.24563656590 -0.005250365116 -1198.24602466604 -0.000388100135 -1198.24616449315 -0.000139827110 -1198.24617724018 -0.000012747033 -1198.24618362780 -0.000006387616 -1198.24618867057 -0.000005042775 -1198.24618988588 -0.000001215310 -1198.24621850449 -0.000028618608 -1198.24621867739 -0.000000172901 -1198.24621852859 0.000000148804 -1198.24621875823 -0.000000229645 -1198.24621878949 -0.000000031260 -1198.24621879156 -0.000000002069 -1198.24621879161 -0.000000000052 -1198.24621879165 -0.000000000033 -1198.24621879166 -0.000000000014 -1198.24621879 23 1.195118107209e+03 -5.049674237384e+03 1.543035586689e+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. 2.90048258e+00 -1.83594812e-01 2.59082151e-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 0.042794087 0.029302997 -0.001544152 0.015854672 -0.004431159 -0.002520814 0.028526633 0.005212195 -0.002697893 -0.088230711 0.044382555 0.008180168 -0.001153234 -0.096939714 -0.007039431 -0.025171630 0.062473569 -0.035039952 0.062773932 0.041866871 -0.001758670 0.010471643 0.016289470 0.003335027 -0.006908325 0.011259149 0.002835895 -0.020615348 -0.011826180 0.003947056 -0.014695324 -0.012841969 0.000450185 0.008665920 0.010094155 -0.002135513 -0.039289549 -0.012182350 0.002784372 0.023992026 -0.052573358 0.029573975 -0.002476960 -0.020592661 -0.001985795 -0.001345077 -0.001259977 0.000166671 -0.002507832 0.002094496 0.006286564 0.006227326 -0.003328933 -0.001329401 0.003979729 -0.003201237 -0.000077551 0.003926029 -0.002735521 -0.002154825 -0.004818006 -0.001062399 0.000724085 0.096939714 0.026062200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.28977631162 -1198.28979628353 -0.000019971910 -1198.28979502333 0.000001260195 -1198.28979664546 -0.000001622134 -1198.28979660580 0.000000039668 -1198.28979674395 -0.000000138152 -1198.28979675271 -0.000000008758 -1198.28979675286 -0.000000000155 -1198.28979675289 -0.000000000030 -1198.28979675289 0.000000000005 -1198.28979675 10 1.193864188462e+03 -4.999485781533e+03 1.518534245567e+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 -100.754952 -18.847514 -18.824949 -18.823999 -18.818448 -18.785325 -14.233599 -10.032415 -10.021393 -10.014853 -10.008976 -10.004898 -9.969690 -9.962548 -9.962319 -9.233652 -7.059292 -7.045958 -7.045225 -1.133128 -1.034155 -0.996455 -0.977655 -0.975794 -0.857629 -0.822250 -0.757406 -0.742599 -0.675246 -0.659771 -0.625307 -0.596447 -0.553039 -0.533424 -0.521850 -0.492553 -0.486480 -0.473434 -0.460125 -0.453731 -0.442475 -0.419501 -0.414888 -0.406982 -0.397322 -0.382172 -0.381006 -0.365430 -0.347868 -0.340954 -0.323750 -0.316427 -0.292544 -0.282467 -0.275626 -0.264652 -0.249613 -0.239986 -0.228515 -0.154362 -0.127273 -0.084479 -0.069112 -0.039065 -0.000705 0.024800 0.042830 0.060550 0.090984 0.098556 0.114135 0.130379 0.134556 0.150106 0.152605 0.162400 0.172973 0.194067 0.200748 0.204784 0.217720 0.233178 0.240551 0.242997 0.250415 0.264236 0.271008 0.287253 0.296448 0.321282 0.323862 0.339239 0.349142 0.353407 0.354616 0.363626 0.375420 0.394896 0.414815 0.423274 0.438419 0.444850 0.463238 0.477666 0.499658 0.501332 0.519427 0.529419 0.545995 0.581099 0.590925 0.599009 0.614033 0.621085 0.646582 0.655486 0.660830 0.686258 0.706123 0.711161 0.725728 0.730675 0.746086 0.769445 0.795724 0.808160 0.827076 0.831469 0.883862 0.897784 0.899546 0.922556 0.955294 0.992316 1.009756 1.021555 1.061323 1.065898 1.096452 1.100733 1.132532 1.149386 1.166825 1.198124 1.281387 1.351199 1.560804 1.647958 1.654882 1.698132 1.739953 5.827886 5.865292 5.875657 8.782490 22.184741 22.477482 22.501502 22.519986 22.540100 22.626758 22.651013 22.741758 31.301424 41.436073 41.469198 41.499740 41.505714 41.536140 217.686411 137.016890 29.116319 29.116586 29.116650 29.116917 29.117352 22.047198 15.955185 15.955138 15.954863 15.955537 15.952779 15.953145 15.953387 15.958379 21.398558 20.479814 20.497024 20.498650 2.500228 2.533342 2.575640 2.796026 2.696286 1.960851 2.342030 2.172586 1.815531 2.022719 1.814366 1.850855 1.772429 1.820321 2.218363 1.556657 2.044505 1.894534 2.082494 1.837653 2.051084 1.353633 1.653381 1.342475 1.602145 1.634705 2.047560 1.767631 2.091337 1.947048 1.787704 2.421302 1.975272 2.396966 2.132657 2.314058 2.357481 2.267777 1.994470 2.325622 2.671877 1.960386 1.835762 2.750076 1.998664 2.179291 1.995762 2.852652 2.293468 2.144046 1.681306 1.674528 1.716953 1.855565 1.715375 1.171866 1.868015 2.032071 2.110583 1.981085 2.011350 2.102889 1.615986 1.803479 1.716366 1.688982 1.449715 1.467493 2.112328 2.069756 1.773741 1.810791 1.768837 2.334172 2.174574 2.078590 2.119677 2.167085 1.842611 1.690552 2.477991 2.021331 2.034791 2.451127 2.167671 2.597863 2.473043 2.611486 2.047622 2.510621 2.555861 2.381387 2.740650 2.729801 2.666545 2.634360 2.828502 2.604711 2.572642 2.487122 2.617849 2.730524 2.550275 2.594238 2.553963 2.429855 2.615072 2.547327 2.815374 2.908728 2.705607 2.746077 2.839269 2.803181 3.002363 2.853578 2.782443 2.895267 2.883440 3.178936 2.865719 3.354652 2.781651 2.873114 2.656579 3.441934 3.429634 4.982207 5.261339 5.084758 5.081889 5.443635 16.515002 16.574664 16.513121 34.871226 57.410528 57.404803 57.391628 57.403990 57.406388 57.394428 57.400770 57.386794 80.067302 105.850510 105.845984 105.842980 105.843934 105.839352 561.951796 1.193864188462D+03 PT4788.900S 2018-02-26T10:59:21.000+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 0.035633 -0.204189 -0.440512 -0.194511 -0.133000 -0.155770 0.034867 0.078561 0.151166 0.301272 0.393154 -0.393243 -0.409928 -0.160864 -0.493715 0.285754 0.207257 0.240178 0.242163 0.239562 0.376166 0.00000 -18.78533 -14.23360 -10.03241 -10.02139 -10.01485 -10.00898 -10.00490 -9.96969 -9.96255 -9.96232 -9.23365 -7.05929 -7.04596 -7.04522 -1.13313 -1.03416 -0.99645 -0.97766 -0.97579 -0.85763 -0.82225 -0.75741 -0.74260 -0.67525 -0.65977 -0.62531 -0.59645 -0.55304 -0.53342 -0.52185 -0.49255 -0.48648 -0.47343 -0.46012 -0.45373 -0.44248 -0.41950 -0.41489 -0.40698 -0.39732 -0.38217 -0.38101 -0.36543 -0.34787 -0.34095 -0.32375 -0.31643 -0.29254 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-0.70353 -0.36633 -0.21829 -0.10266 -0.32916 -0.18231 0.04595 -0.16335 0.06101 0.05367 -0.07737 -0.11110 0.18164 0.07036 0.35799 -0.11980 -0.00919 -0.03396 0.17850 -0.17834 -0.01193 -0.04483 -0.01539 0.04838 0.01726 0.03631 0.02340 0.01895 -0.00549 -0.00091 -0.00222 -0.00010 0.00319 -0.00359 -0.03683 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 0.74385 1.22399 0.97499 1.00985 1.09108 0.93468 1.78952 1.79457 1.80296 0.22817 0.22788 0.22767 0.75639 0.81957 0.92218 0.69941 0.79995 0.97384 1.13231 0.85943 0.94156 0.90811 1.31110 0.98947 1.13385 0.42309 0.20204 0.36619 1.13229 0.85943 0.94920 0.89854 0.98042 1.18104 1.29724 0.20904 0.37747 0.51014 1.13279 0.85877 0.99567 0.92983 1.26791 1.02785 0.97996 0.41774 0.29635 0.25914 1.13279 0.85878 0.99451 0.93433 1.06794 1.21358 0.99478 0.30666 0.41084 0.26585 1.13258 0.85911 0.98126 0.86638 1.34747 1.07095 0.93346 0.44946 0.21060 0.34692 1.15966 0.83052 0.89162 0.66233 0.98524 0.97688 0.94635 0.20545 0.21428 0.11388 1.17433 0.81379 0.75895 0.41465 0.83598 0.88252 0.86229 -0.02576 -0.09110 0.21476 1.17434 0.81395 0.76702 0.30566 0.92623 0.79083 0.84353 0.01839 -0.02400 0.20210 1.17433 0.81388 0.75349 0.46523 0.91670 0.89544 0.80440 -0.08260 -0.27653 0.23175 1.17438 0.81394 0.77148 0.28801 0.80094 0.91890 0.82970 0.01397 -0.17065 0.19644 1.17435 0.81398 0.75217 0.57247 0.89054 0.97509 0.75594 0.12838 0.16645 0.19173 1.17442 0.81391 0.73415 0.73880 0.84236 0.84669 0.86903 0.07644 -0.05477 0.26944 1.17461 0.81393 0.79368 0.50578 0.95024 0.88204 0.65854 0.15074 0.09563 0.16617 1.17439 0.81429 0.75088 0.70057 0.92883 0.90009 0.79474 0.15984 0.16825 0.12223 0.50071 0.19125 0.50903 0.27475 0.51259 0.24159 0.50959 0.23314 0.51077 0.24956 0.46827 0.15708 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 -0.020553 -0.267141 -0.394797 -0.166008 -0.180067 -0.198194 0.013785 0.159586 0.181956 0.303910 0.362890 -0.421097 -0.310463 -0.191359 -0.514095 0.308036 0.216216 0.245813 0.257269 0.239669 0.374646 0.00000 2.15404693e+00 -1.41849608e-01 -7.43123890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4750 -0.3605 -1.8888 5.8029 -91.2925 -100.3557 -93.8016 0.8276 -0.2071 2.7246 3.8575 -5.2058 1.3483 0.8276 -0.2071 2.7246 -18.6826 -115.0437 -11.3967 21.5236 -23.4647 -14.8092 -22.5395 -24.3064 -16.5333 10.4874 -2134.5411 -2057.5229 -216.9050 -78.7635 108.0319 -94.0403 -95.0289 96.1245 -101.8888 -820.8999 -433.0857 -377.7081 -33.1213 21.5245 -58.2929 0 -1198.2897968 7.385E-9 5.708E-5 2.8679202,-3.8703496,1.0024294,0.6153111,-0.153977,2.0257017 C01 [X(C8H6Cl1N1O5)] 2.1540469 -0.1418496 -0.7431239 @ 0.000051274 0.000050156 -0.000005129 -0.000107018 0.000104834 0.000052284 -0.000072928 0.000012699 0.000047715 0.000025715 -0.000003297 0.000004198 0.000148792 0.000028274 -0.000073866 0.000004380 -0.000055875 -0.000022929 -0.000041394 -0.000063023 0.000001131 -0.000155127 -0.000046827 0.000109129 -0.000027824 -0.000007647 -0.000044148 0.000152984 0.000048309 -0.000037974 0.000122478 -0.000009653 -0.000037024 -0.000013051 -0.000028386 -0.000039344 -0.000049010 -0.000057913 0.000031215 -0.000054178 0.000096207 0.000069284 0.000021339 -0.000072807 -0.000093663 -0.000006646 0.000006907 0.000021799 -0.000008453 -0.000002545 -0.000019037 0.000025559 -0.000001489 0.000005663 -0.000000751 -0.000004621 0.000017152 -0.000021032 0.000010731 0.000024466 0.000004889 -0.000004035 -0.000010921 225.5422999999999 AuxInfo=1/0/N:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000262338 EM64L-G09RevD.01 7-Mar-2018 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:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11676.inp" -scrdir="/scratch/" chk=000262338-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 000262338 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| 0.000167 0.000063 0.006458 0.002613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.002870e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1088.7974869795 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:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236507 0.000000 3.044530 2.820734 0.000000 6.737133 2.859475 5.198039 0.000000 6.825778 3.732738 5.835773 2.284442 0.000000 5.419121 6.111520 6.470959 5.212151 4.203111 0.000000 6.089249 2.774911 4.882532 1.286725 1.290032 4.266009 0.000000 4.604266 2.413435 3.690120 2.370827 2.379233 3.717765 1.486429 0.000000 4.112121 1.384799 2.407996 2.937041 3.475147 4.906221 2.474869 1.414955 0.000000 4.127909 3.732264 4.243857 3.490646 3.000730 2.414284 2.518735 1.421782 2.492253 0.000000 2.774304 2.466639 1.384347 4.283204 4.703291 5.109021 3.782464 2.437636 1.428487 2.860263 0.000000 2.808528 4.236617 3.746376 4.667369 4.360176 2.831276 3.802658 2.434893 2.858942 1.418193 2.468238 0.000000 1.829164 3.733788 2.468787 4.955778 5.022352 4.225781 4.261114 2.775685 2.449894 2.431262 1.418422 1.395129 0.000000 5.295940 4.989092 5.739007 3.984069 3.016213 1.259596 3.006719 2.579139 3.882538 1.495987 4.354980 2.494129 3.780348 0.000000 5.767865 1.486409 3.033833 3.442281 4.930062 7.193260 3.830834 3.562697 2.463207 4.828065 3.154390 5.194749 4.500909 6.094794 0.000000 2.984431 5.330116 4.651858 5.567726 5.081973 2.463560 4.674150 3.419855 3.953278 2.160120 3.468919 1.094570 2.186888 2.651231 6.271880 0.000000 6.282954 5.093018 6.342971 3.541441 2.365626 2.064291 2.635692 2.803220 4.214494 2.229609 4.982497 3.478783 4.654036 1.110367 6.194331 3.752663 0.000000 6.727879 2.057282 3.854296 3.874179 5.304167 8.043704 4.348933 4.341477 3.323682 5.688696 4.096343 6.151304 5.476884 6.893032 1.098863 7.241147 6.878905 0.000000 5.243865 2.139880 2.375029 4.383567 5.763494 7.533862 4.645786 4.067316 2.768527 5.157448 2.928493 5.225608 4.281585 6.539345 1.102042 6.262927 6.803824 1.810047 0.000000 6.084425 2.123347 3.675215 2.994723 4.879090 7.029006 3.676133 3.575732 2.776436 4.793595 3.563630 5.268966 4.745474 5.930093 1.104239 6.304202 5.956655 1.806384 1.823607 0.000000 2.442114 3.805255 0.996082 6.086440 6.618066 6.736434 5.704903 4.402416 3.251201 4.700249 1.967019 3.914796 2.526323 6.164823 3.986799 4.651763 6.891627 4.795882 3.221431 4.576557 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:15,12,14,10,13,8,11,9,1,7,6,3,4,5,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,13.1,14.1/rA:21ClOOO1O1O1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s4s5;s7;s2s8;s8;s3s9;s10;s1s11s12;s6s10;s2;s12;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6299298 0.4683534 0.2794617 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= 5112 LenP2D= 17299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.64D-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= 163 163 163 163 164 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1197.90712088504 -1197.18815064132 0.718970243720 -1195.96854495641 1.219605684912 -1197.95590131937 -1.987356362962 -1197.94876710688 0.007134212493 -1198.22788218108 -0.279115074200 -1198.27207338668 -0.044191205609 -1198.28773934953 -0.015665962846 -1198.28935900477 -0.001619655241 -1198.28963411597 -0.000275111192 -1198.28966692148 -0.000032805518 -1198.28969126976 -0.000024348279 -1198.28969710516 -0.000005835402 -1198.28969978425 -0.000002679091 -1198.28975130969 -0.000051525438 -1198.28974897786 0.000002331828 -1198.28975148924 -0.000002511379 -1198.28975145849 0.000000030749 -1198.28975162985 -0.000000171355 -1198.28975164741 -0.000000017562 -1198.28975164861 -0.000000001200 -1198.28975164868 -0.000000000064 -1198.28975164866 0.000000000012 -1198.28975164868 -0.000000000017 -1198.28975165 24 1.193864256598e+03 -4.999485663388e+03 1.518534168163e+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= 5.49D+02 1.05D+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= 3.67D+02 4.52D+00. 63 vectors produced by pass 2 Test12= 9.92D-15 1.52D-09 XBig12= 1.08D+00 1.51D-01. 63 vectors produced by pass 3 Test12= 9.92D-15 1.52D-09 XBig12= 2.39D-03 5.52D-03. 58 vectors produced by pass 4 Test12= 9.92D-15 1.52D-09 XBig12= 7.38D-07 6.54D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.52D-09 XBig12= 6.36D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 9.92D-15 1.52D-09 XBig12= 1.66D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.404 5.669 164.858 -0.437 -1.948 61.329 336.533 28.991 391.704 -8.400 -25.866 137.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.100S Wed Mar 7 16:40:10 2018 -100.75497 -18.84751 -18.82495 -18.82399 -18.81844 -18.78532 -14.23360 -10.03241 -10.02139 -10.01485 -10.00897 -10.00490 -9.96969 -9.96255 -9.96232 -9.23367 -7.05931 -7.04597 -7.04524 -1.13312 -1.03415 -0.99645 -0.97765 -0.97579 -0.85763 -0.82225 -0.75741 -0.74260 -0.67525 -0.65977 -0.62531 -0.59645 -0.55304 -0.53342 -0.52185 -0.49255 -0.48648 -0.47343 -0.46013 -0.45373 -0.44247 -0.41950 -0.41489 -0.40698 -0.39732 -0.38217 -0.38100 -0.36543 -0.34787 -0.34095 -0.32375 -0.31643 -0.29254 -0.28247 -0.27562 -0.26465 -0.24961 -0.23998 -0.22851 -0.15436 -0.12727 -0.08448 -0.06911 -0.03907 -0.00070 0.02480 0.04283 0.06055 0.09098 0.09856 0.11414 0.13038 0.13456 0.15011 0.15264 0.16241 0.17299 0.19408 0.20075 0.20481 0.21772 0.23316 0.24058 0.24300 0.25044 0.26421 0.27103 0.28726 0.29645 0.32131 0.32389 0.33928 0.34916 0.35342 0.35464 0.36364 0.37542 0.39491 0.41485 0.42330 0.43844 0.44485 0.46325 0.47769 0.49967 0.50136 0.51943 0.52941 0.54599 0.58111 0.59092 0.59902 0.61404 0.62108 0.64658 0.65547 0.66084 0.68626 0.70611 0.71116 0.72572 0.73068 0.74607 0.76945 0.79575 0.80816 0.82708 0.83144 0.88384 0.89779 0.89956 0.92258 0.95529 0.99230 1.00976 1.02156 1.06130 1.06588 1.09647 1.10072 1.13255 1.14939 1.16685 1.19812 1.28138 1.35123 1.56081 1.64796 1.65491 1.69814 1.73996 5.82787 5.86529 5.87568 8.78247 22.18474 22.47748 22.50150 22.51999 22.54010 22.62676 22.65101 22.74176 31.30143 41.43608 41.46921 41.49975 41.50572 41.53615 217.68639 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 -0.020575 -0.267161 -0.394852 -0.166010 -0.180101 -0.198188 0.013802 0.159405 0.181930 0.304284 0.362986 -0.421203 -0.310420 -0.191447 -0.514101 0.308036 0.216228 0.245822 0.257256 0.239668 0.374640 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 -0.020575 -0.267161 -0.020212 -0.166010 -0.180101 -0.198188 0.013802 0.159405 0.181930 0.304284 0.362986 -0.113167 -0.310420 0.024781 0.228646 0.00000 -1.81050781e+00 -1.30247085e+00 4.88143513e-01 1.67404418e+02 5.66852867e+00 1.64857936e+02 -4.36642690e-01 -1.94773248e+00 6.13285282e+01 -7.9586 0.0008 0.0026 0.0029 2.6456 5.3220 55.4249 60.4246 80.4210 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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