Gaussian 09 GINC-KIMIK2035 CBGUSER 000266724 EM64L-G09RevD.01 3-Mar-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 227.0037999999999 0 1 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17009.inp" -scrdir="/scratch/" chk=000266724.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 000266724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 (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 1 2 3 4 5 5 5 7 7 8 9 9 10 11 11 12 13 14 14 14 8 10 13 6 6 7 13 8 9 11 10 15 12 12 16 17 14 18 19 20 1.7142 1.7196 1.2012 1.183 1.3692 1.4584 1.4725 1.4063 1.4022 1.3986 1.3967 1.0926 1.3992 1.3967 1.0926 1.0918 1.4935 1.1039 1.1001 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 5 5 8 1 1 7 7 7 10 2 2 9 8 8 12 10 10 11 3 3 5 13 13 13 18 18 19 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 13 13 5 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 11 17 17 5 14 14 18 19 20 19 20 20 122.7531 117.6804 119.5595 119.1083 120.6496 119.5707 119.7633 119.8517 119.2081 120.9398 118.4919 120.6457 120.858 118.8487 118.9871 122.1641 119.5721 120.1058 120.3214 119.0682 120.4774 120.4537 119.5628 125.5257 114.9105 110.1509 113.1663 111.9562 107.1485 106.7881 107.3077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 7 13 6 6 13 13 6 6 7 7 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 16 16 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 4 8 9 8 9 3 14 3 14 1 11 1 11 10 15 10 15 12 16 12 16 2 12 2 12 11 17 11 17 10 17 10 17 18 19 20 18 19 20 -0.2841 -179.3148 -96.4274 82.0901 82.5857 -98.8968 -1.1934 179.1404 179.7438 0.0776 -1.6998 178.5236 179.7855 0.0089 -178.7416 0.5061 -0.2108 179.037 -179.6327 0.6925 0.1454 -179.5295 -179.6987 0.2683 1.0552 -178.9778 179.8502 -0.4487 -0.1167 179.5844 -0.0923 -179.7935 179.5818 -0.1194 -5.2263 -125.1365 113.4368 174.417 54.5068 -66.9198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4927 LenP2D= 16497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.57D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00775 0.00843 0.00972 0.01164 0.01689 0.01801 0.02082 0.02097 0.02102 0.02115 0.02119 0.02123 0.02152 0.02571 0.03890 0.07323 0.07638 0.09676 0.15728 0.15997 0.16003 0.16009 0.16223 0.16386 0.19147 0.22443 0.23875 0.24814 0.24973 0.25000 0.25003 0.25186 0.25896 0.27141 0.29420 0.31583 0.33220 0.33353 0.33494 0.33868 0.33999 0.34485 0.34519 0.34604 0.35777 0.37608 0.41864 0.42260 0.44728 0.45706 0.45952 0.48440 0.82101 1.02045 RFO step: Lambda=-2.11791029D-06. 1 2 3 0.00144585 0.00000155 0.00000000 0.00000164 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3.42847 3.43243 2.35753 2.37355 2.78751 2.71549 2.74736 2.67705 2.67731 2.65982 2.65599 2.06684 2.66334 2.66962 2.06609 2.06604 2.87119 2.07830 2.08609 2.08818 2.10643 2.00250 2.17418 1.98010 2.12610 2.07744 2.07749 2.09030 2.07743 2.11544 2.08214 2.08584 2.11520 2.07657 2.08072 2.12589 2.08943 2.09546 2.09828 2.07572 2.10636 2.10109 2.11744 2.16709 1.99865 1.88620 1.95189 1.93019 1.91274 1.90199 1.88044 -0.01160 -3.14080 -1.65289 1.41749 1.47504 -1.73776 -0.01156 3.13244 -3.14022 0.00378 -0.05266 3.09518 -3.12304 0.02480 -3.09638 0.04266 -0.02399 3.11505 3.13548 -0.00036 -0.01231 3.13503 -3.13324 0.01137 0.01095 -3.12762 -3.13733 -0.00105 0.00123 3.13751 -0.00087 -3.13717 3.13497 -0.00133 -0.09332 -2.20014 1.98725 3.04579 0.93897 -1.15682 -0.00007 -0.00007 0.00011 0.00057 0.00041 -0.00004 0.00020 0.00012 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00008 -0.00008 -0.00003 0.00000 -0.00004 -0.00005 0.00009 0.00079 -0.00001 -0.00003 0.00004 0.00010 0.00002 -0.00012 0.00002 -0.00004 0.00001 0.00004 0.00002 -0.00006 0.00005 0.00000 -0.00005 0.00007 -0.00002 -0.00006 -0.00008 0.00000 0.00008 0.00002 -0.00007 -0.00005 0.00004 0.00002 0.00003 0.00006 0.00005 0.00002 0.00002 0.00003 0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00009 0.00008 0.00000 -0.00023 0.00062 -0.00008 -0.00040 -0.00007 0.00005 0.00004 0.00009 0.00002 0.00001 0.00016 -0.00001 0.00003 -0.00024 0.00008 0.00015 0.00006 -0.00025 0.00021 0.00006 0.00107 0.00015 0.00001 -0.00021 -0.00005 -0.00014 0.00019 0.00007 -0.00002 -0.00005 -0.00002 -0.00007 0.00010 -0.00001 -0.00007 0.00008 -0.00017 0.00000 0.00017 0.00024 -0.00005 -0.00019 -0.00046 0.00011 0.00036 -0.00010 -0.00002 0.00010 0.00172 0.00060 0.00115 0.00042 0.00238 0.00165 0.00106 0.00120 -0.00010 0.00004 0.00030 0.00085 0.00102 0.00157 -0.00051 -0.00001 -0.00120 -0.00070 -0.00027 0.00002 -0.00081 -0.00052 0.00072 0.00011 0.00021 -0.00040 0.00005 -0.00065 0.00065 -0.00004 -0.00031 0.00038 -0.00060 0.00010 -0.00014 0.00022 -0.00023 -0.00029 0.00007 -0.00038 -0.00018 -0.00017 0.00023 0.00022 0.00118 -0.00013 0.00062 0.00035 0.00004 0.00004 -0.00006 -0.00007 -0.00001 -0.00024 0.00003 -0.00003 0.00053 -0.00026 -0.00023 -0.00005 0.00006 -0.00047 0.00039 0.00095 -0.00029 -0.00003 0.00038 0.00033 0.00030 -0.00063 0.00010 -0.00018 0.00008 0.00023 0.00023 -0.00046 0.00021 0.00007 -0.00029 0.00043 -0.00004 -0.00039 -0.00033 0.00000 0.00033 0.00067 -0.00044 -0.00068 0.00043 0.00013 -0.00009 0.00083 0.00213 -0.00082 0.00013 -0.00226 -0.00130 0.00042 0.00040 0.00178 0.00176 0.00006 -0.00061 -0.00088 -0.00154 0.00037 0.00022 0.00127 0.00111 0.00015 -0.00020 0.00081 0.00046 -0.00056 -0.00031 -0.00040 -0.00016 -0.00018 0.00046 -0.00042 0.00021 0.00018 -0.00045 0.00054 -0.00009 -0.00060 -0.00130 -0.00043 -0.00057 -0.00128 -0.00040 -0.00009 -0.00009 0.00022 -0.00001 0.00180 -0.00022 0.00023 0.00028 0.00009 0.00008 0.00003 -0.00005 0.00000 -0.00009 0.00001 0.00000 0.00028 -0.00018 -0.00007 0.00001 -0.00018 -0.00027 0.00045 0.00202 -0.00013 -0.00002 0.00017 0.00028 0.00016 -0.00044 0.00017 -0.00020 0.00003 0.00021 0.00016 -0.00037 0.00021 0.00000 -0.00021 0.00026 -0.00005 -0.00021 -0.00009 -0.00005 0.00014 0.00021 -0.00033 -0.00032 0.00033 0.00011 0.00001 0.00255 0.00273 0.00034 0.00056 0.00013 0.00035 0.00148 0.00160 0.00167 0.00180 0.00035 0.00024 0.00014 0.00002 -0.00014 0.00021 0.00006 0.00041 -0.00011 -0.00018 0.00001 -0.00006 0.00016 -0.00020 -0.00020 -0.00055 -0.00013 -0.00019 0.00023 0.00017 -0.00013 -0.00007 -0.00006 0.00000 -0.00074 -0.00108 -0.00066 -0.00086 -0.00121 -0.00079 3.42839 3.43234 2.35776 2.37354 2.78931 2.71527 2.74759 2.67733 2.67739 2.65990 2.65602 2.06679 2.66333 2.66953 2.06610 2.06604 2.87147 2.07812 2.08601 2.08819 2.10625 2.00223 2.17463 1.98211 2.12597 2.07742 2.07766 2.09058 2.07759 2.11500 2.08231 2.08564 2.11523 2.07678 2.08088 2.12553 2.08964 2.09547 2.09807 2.07598 2.10631 2.10088 2.11735 2.16705 1.99879 1.88641 1.95156 1.92987 1.91306 1.90210 1.88045 -0.00905 -3.13807 -1.65256 1.41805 1.47517 -1.73742 -0.01008 3.13403 -3.13854 0.00558 -0.05230 3.09542 -3.12290 0.02483 -3.09651 0.04287 -0.02392 3.11546 3.13537 -0.00054 -0.01231 3.13497 -3.13309 0.01117 0.01075 -3.12817 -3.13746 -0.00123 0.00146 3.13768 -0.00100 -3.13723 3.13491 -0.00133 -0.09406 -2.20122 1.98659 3.04492 0.93777 -1.15761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000791 0.000120 0.004602 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996497e-06 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 1 2 3 4 5 5 5 7 7 8 9 9 10 11 11 12 13 14 14 14 8 10 13 6 6 7 13 8 9 11 10 15 12 12 16 17 14 18 19 20 1.8143 1.8164 1.2476 1.256 1.4751 1.437 1.4538 1.4166 1.4168 1.4075 1.4055 1.0937 1.4094 1.4127 1.0933 1.0933 1.5194 1.0998 1.1039 1.105 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 6 7 4 5 5 8 1 1 7 7 7 10 2 2 9 8 8 12 10 10 11 3 3 5 13 13 13 18 18 19 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 13 13 5 8 9 9 7 11 11 10 15 15 9 12 12 12 16 16 11 17 17 5 14 14 18 19 20 19 20 20 120.6895 114.7349 124.5714 113.4511 121.8166 119.0288 119.0312 119.7653 119.028 121.2057 119.2978 119.51 121.1921 118.9788 119.2163 121.8047 119.7156 120.0613 120.2223 118.9301 120.6856 120.3835 121.3205 124.1652 114.5141 108.0715 111.8352 110.5916 109.5917 108.9762 107.741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0008|-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 = -0.0001|-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 = -0.0001|-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 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 7 13 6 6 13 13 6 6 7 7 5 5 9 9 5 5 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 16 16 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 6 6 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 4 4 8 9 8 9 3 14 3 14 1 11 1 11 10 15 10 15 12 16 12 16 2 12 2 12 11 17 11 17 10 17 10 17 18 19 20 18 19 -0.6645 -179.9548 -94.7037 81.2162 84.5135 -99.5666 -0.6623 179.4754 -179.9211 0.2165 -3.0171 177.3409 -178.9369 1.4211 -177.4093 2.4444 -1.3744 178.4793 179.65 -0.0206 -0.7054 179.624 -179.5217 0.6517 0.6272 -179.1994 -179.7556 -0.0599 0.0706 179.7663 -0.0497 -179.7464 179.6204 -0.0763 -5.3471 -126.0587 113.8612 174.5108 53.7992 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.0037999999999 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.200430 0.000000 4.311000 7.073105 0.000000 3.994748 5.597532 3.888899 0.000000 3.012288 5.157885 2.314417 2.202245 0.000000 3.703901 5.840320 2.706477 1.182992 1.369151 0.000000 2.704842 3.985362 3.620208 2.740458 1.458394 2.482350 0.000000 1.714191 4.486280 4.421542 3.528176 2.489147 3.406615 1.406341 0.000000 4.005950 2.688085 4.497811 3.316437 2.472157 3.284109 1.402228 2.429387 0.000000 4.480838 1.719625 5.793386 4.393205 3.742135 4.548920 2.405354 2.766667 1.396743 0.000000 2.689648 3.987443 5.750943 4.570000 3.775254 4.654489 2.440540 1.398561 2.821540 2.409805 0.000000 3.987605 2.691975 6.339303 4.937723 4.269086 5.127359 2.810906 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22403 0.97461 1.00944 1.09058 0.92476 1.79440 1.79240 1.80202 0.22727 0.22754 0.22729 0.82533 0.79897 0.91497 0.73601 0.69620 0.93945 0.74382 1.22404 0.97442 1.00985 1.08964 0.92459 1.79391 1.79279 1.80221 0.22743 0.22753 0.22746 0.81784 0.80343 0.91560 0.73921 0.71751 0.95156 1.13248 0.85917 0.98177 0.82425 1.08436 0.98318 1.33312 0.19369 0.32896 0.40798 1.13257 0.85896 0.98725 0.88933 1.26849 0.98225 1.11093 0.34642 0.32623 0.26126 1.15940 0.83062 0.83946 0.76546 0.95296 1.13618 0.94534 0.13450 0.43179 0.08414 1.16029 0.82962 0.95764 0.81230 1.13215 0.78617 0.84306 0.16562 0.19105 0.03613 1.17430 0.81398 0.75507 0.31519 0.82530 0.91886 0.85062 -0.11810 -0.28083 0.16095 1.17433 0.81386 0.74719 0.67110 0.89622 0.86281 0.85212 0.07839 0.01891 0.25934 1.17434 0.81399 0.75313 0.52353 0.90352 0.94165 0.78759 -0.01749 0.20533 0.21467 1.17436 0.81400 0.75582 0.60180 0.88621 0.87550 0.84255 -0.02322 -0.02886 0.23727 1.17436 0.81405 0.75484 0.51237 0.90064 0.94658 0.78064 -0.05775 0.14320 0.21351 1.17436 0.81407 0.75471 0.52674 0.95531 0.89408 0.77706 0.15996 -0.04985 0.19994 1.17459 0.81407 0.80402 0.21725 0.85989 0.72815 0.88935 0.05641 0.14257 0.10295 1.17413 0.81427 0.72598 0.72161 0.94471 0.94208 0.87766 0.21487 0.21071 0.16539 0.50812 0.20764 0.51073 0.22336 0.51094 0.22289 0.50355 0.22704 0.50493 0.23403 0.50259 0.23100 -4.2852 -0.8757 -3.9006 5.8604 -105.0550 -89.4121 -96.8727 2.1042 -3.1869 0.7781 -7.9417 7.7012 0.2405 2.1042 -3.1869 0.7781 -13.0581 2.9064 -10.0177 15.2236 -32.6531 -3.5292 22.6324 3.8972 6.2084 -4.4265 -2738.8862 -1107.7446 -704.6838 164.4506 64.5822 184.0701 -45.5296 -9.7181 -69.5021 -608.8262 -551.0432 -297.2526 -8.8081 20.0309 59.7000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.422754 0.000000 4.451969 7.237706 0.000000 4.044813 5.529052 3.982892 0.000000 3.096054 5.238012 2.357054 2.286517 0.000000 3.813680 5.919157 2.733361 1.256028 1.475089 0.000000 2.801842 4.104974 3.683901 2.709677 1.436976 2.530707 0.000000 1.814269 4.608555 4.533686 3.464778 2.493624 3.454378 1.416632 0.000000 4.116460 2.783563 4.568197 3.232832 2.459256 3.307984 1.416770 2.441733 0.000000 4.606416 1.816361 5.896614 4.266655 3.742763 4.569027 2.435460 2.792200 1.405487 0.000000 2.784044 4.103467 5.881779 4.458897 3.782483 4.689893 2.460512 1.407518 2.833799 2.430713 0.000000 4.104085 2.790083 6.469696 4.803353 4.277734 5.155529 2.841843 2.438877 2.459606 1.409376 1.412703 0.000000 3.611470 6.167754 1.247553 3.575985 1.453842 2.466614 2.559189 3.414584 3.487077 4.750875 4.712232 5.270922 0.000000 3.773111 6.051329 2.448225 4.787149 2.501033 3.835088 2.906478 3.479090 3.675400 4.676837 4.539022 5.058910 1.519366 0.000000 4.976278 2.925847 4.455758 3.320170 2.670643 3.302919 2.174861 3.432596 1.093725 2.182637 3.927456 3.452640 3.546650 3.886846 0.000000 2.906896 4.968497 6.642466 5.267747 4.663149 5.521496 3.447933 2.172143 3.927094 3.426316 1.093329 2.178535 5.507372 5.254932 5.020719 0.000000 4.964258 2.925894 7.552431 5.781775 5.370893 6.216500 3.935128 3.432676 3.448232 2.180447 2.180234 1.093301 6.344418 6.040459 4.354271 2.516014 0.000000 4.638970 6.974437 2.562994 5.664746 3.415603 4.597809 3.990248 4.549625 4.697609 5.704474 5.595489 6.111850 2.134173 1.099788 4.780556 6.256828 7.063727 0.000000 4.272179 5.194515 3.206341 4.951034 2.759647 4.158488 2.777952 3.502122 3.125360 4.012028 4.325128 4.548608 2.185120 1.103909 3.266388 5.142923 5.474282 1.800649 0.000000 3.031769 6.234150 3.131181 5.022820 2.832888 4.194820 2.934186 3.022783 3.906397 4.697022 4.011561 4.761156 2.170371 1.105019 4.390415 4.548459 5.691146 1.794704 1.784121 0.000000 0.7391592 0.3627240 0.3126732 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 27338 LenC2= 4904 LenP2D= 16338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 20 MxSgA2= 20. 1 Closed 1 0 1 -1487.21871184217 -1486.92689237801 0.291819464154 -1487.40137844943 -0.474486071416 -1487.46613411505 -0.064755665622 -1487.51117924088 -0.045045125831 -1487.53286794605 -0.021688705167 -1487.53582927669 -0.002961330641 -1487.53604274933 -0.000213472644 -1487.53608223899 -0.000039489655 -1487.53608296693 -0.000000727941 -1487.53618639223 -0.000103425299 -1487.53618629196 0.000000100270 -1487.53618628216 0.000000009800 -1487.53618656683 -0.000000284667 -1487.53618659129 -0.000000024465 -1487.53618659321 -0.000000001916 -1487.53618659330 -0.000000000092 -1487.53618659332 -0.000000000023 -1487.53618659332 0.000000000005 -1487.53618659 19 1.483503329714e+03 -5.666773081768e+03 1.618025078834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68592943e+00 -3.44534358e-01 -1.53461133e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.032669270 -0.036342679 -0.004571878 -0.032106572 0.033772217 0.004689183 0.067898136 0.014471830 0.006566878 -0.080563592 -0.024746614 0.093637428 -0.041600225 -0.005058060 -0.044125439 0.108681857 0.028283842 -0.057782162 0.009118763 0.003559254 0.002863363 -0.020201697 0.021549316 0.004805967 0.003865495 0.001584392 0.002773052 0.016334100 -0.016412798 -0.002343875 -0.003262871 -0.006679942 -0.001801766 -0.006546480 -0.003400920 -0.001276890 -0.047300563 -0.010173216 0.007952373 -0.005470196 0.000562005 -0.019531979 0.000897464 0.000518212 -0.000115163 0.000191843 -0.000766093 -0.000434492 -0.001242512 0.000125159 -0.000152152 0.002291054 -0.000130941 0.004658083 -0.002673608 0.000757170 0.002382522 -0.000979665 -0.001472133 0.001806948 0.108681857 0.028733453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.56268104078 -1487.56280536556 -0.000124324781 -1487.56268109275 0.000124272818 -1487.56282349890 -0.000142406156 -1487.56282958105 -0.000006082154 -1487.56295287589 -0.000123294832 -1487.56295254808 0.000000327811 -1487.56295286131 -0.000000313230 -1487.56295301862 -0.000000157311 -1487.56295311257 -0.000000093954 -1487.56295312232 -0.000000009747 -1487.56295312278 -0.000000000463 -1487.56295312285 -0.000000000075 -1487.56295312289 -0.000000000034 -1487.56295312 14 1.482454514328e+03 -5.620410944554e+03 1.595585708913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -100.737861 -100.730496 -18.832727 -18.776675 -14.153600 -14.092792 -10.043372 -10.007288 -10.003272 -10.000357 -9.962372 -9.961062 -9.960572 -9.924367 -9.216686 -9.209444 -7.042676 -7.035433 -7.028753 -7.028089 -7.021389 -7.020957 -1.094133 -0.990480 -0.903902 -0.848265 -0.822971 -0.779032 -0.735142 -0.712725 -0.693105 -0.642743 -0.610710 -0.591234 -0.532630 -0.493250 -0.484974 -0.480270 -0.456022 -0.439680 -0.434548 -0.422861 -0.413527 -0.396736 -0.391530 -0.385111 -0.380300 -0.371502 -0.361625 -0.349318 -0.343387 -0.302355 -0.300243 -0.295234 -0.283624 -0.271125 -0.248800 -0.247137 -0.216315 -0.145202 -0.097417 -0.084782 -0.056972 -0.049296 -0.038536 0.029744 0.063038 0.084315 0.092409 0.108937 0.113164 0.122427 0.137640 0.140589 0.145981 0.150774 0.168198 0.183243 0.200921 0.211502 0.222117 0.244945 0.254652 0.260416 0.271033 0.285200 0.303415 0.313307 0.313931 0.323545 0.338023 0.350661 0.352163 0.363398 0.368568 0.378715 0.382869 0.403584 0.415632 0.431092 0.438671 0.467166 0.480520 0.487064 0.498111 0.502039 0.508648 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22400 0.97494 1.00979 1.09270 0.92797 1.79383 1.79122 1.80213 0.22774 0.22808 0.22760 0.81262 0.77817 0.91265 0.77019 0.72406 0.95734 0.74384 1.22401 0.97475 1.01016 1.09155 0.92765 1.79330 1.79179 1.80225 0.22790 0.22804 0.22773 0.80474 0.78520 0.91279 0.76992 0.74341 0.96601 1.13256 0.85911 0.98356 0.84877 1.05055 0.98595 1.32862 0.21628 0.34596 0.42237 1.13274 0.85884 0.99644 0.92133 1.20226 0.96458 1.12731 0.33123 0.34053 0.30467 1.15945 0.83063 0.83804 0.79948 0.95200 1.12113 0.93096 0.10325 0.42927 0.12110 1.16076 0.82922 0.98940 0.87375 1.05309 0.75344 0.80332 0.14959 0.20701 0.04868 1.17431 0.81404 0.75594 0.32218 0.82427 0.91331 0.85373 -0.11588 -0.28146 0.17245 1.17448 0.81386 0.74421 0.71664 0.87357 0.83198 0.83468 0.06620 0.00049 0.25157 1.17438 0.81400 0.75558 0.53221 0.89884 0.94037 0.77855 -0.02780 0.20217 0.21359 1.17449 0.81401 0.75136 0.64017 0.86397 0.84781 0.82847 -0.03396 -0.03418 0.23634 1.17438 0.81408 0.75606 0.52278 0.89396 0.94590 0.77592 -0.05633 0.14253 0.21968 1.17439 0.81409 0.75625 0.53869 0.95535 0.88688 0.76883 0.16137 -0.04937 0.20538 1.17465 0.81412 0.80242 0.25281 0.84186 0.71711 0.88574 0.04933 0.15483 0.10383 1.17417 0.81428 0.72718 0.72089 0.94453 0.93855 0.86412 0.21307 0.20769 0.15825 0.50666 0.20908 0.50903 0.22290 0.50916 0.22212 0.50489 0.22668 0.50425 0.24355 0.50201 0.23734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N N C C C C C C C C H H H H H H 0.001116 -0.025042 -0.173736 -0.179940 -0.285317 0.131749 0.567122 -0.307683 -0.281886 -0.088463 -0.188971 -0.211856 0.203290 -0.762723 0.284261 0.268074 0.268719 0.268427 0.252200 0.260659 0.00000 -1.69187910e+00 -3.78892942e-01 -1.38968450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3003 -0.9630 -3.5322 5.6477 -105.5508 -90.4555 -96.7471 2.9292 -2.4557 0.5732 -7.9663 7.1290 0.8373 2.9292 -2.4557 0.5732 -10.8869 4.0767 -8.1482 15.8448 -36.4107 -2.5423 27.8704 4.8608 5.5872 -3.9127 -2856.2075 -1187.0697 -712.8369 182.0666 100.4267 196.6863 -52.3258 32.1231 -75.6293 -640.3521 -565.6171 -314.2612 -11.7473 30.9315 64.6762 0 -1487.5629531 6.455E-9 1.237E-4 -5.9227755,5.3002321,0.6225434,2.1777796,-1.8257753,0.4261832 C01 [X(C8H6Cl2N2O2)] -1.6918791 -0.3788929 -1.3896845 @ -0.000064335 0.000031011 0.000034803 0.000046210 -0.000055575 -0.000019626 0.000100048 -0.000001388 0.000053896 -0.000132613 -0.000118283 0.000635489 -0.000057263 -0.000002749 -0.000393404 0.000032131 0.000099885 -0.000148383 -0.000017588 0.000148199 0.000071837 0.000146845 -0.000241805 -0.000053982 -0.000022796 -0.000008658 0.000017032 -0.000121242 0.000086512 0.000038314 -0.000057062 0.000097183 0.000020021 0.000124816 -0.000007087 -0.000019039 0.000006600 -0.000020023 -0.000112357 0.000045175 0.000113775 -0.000244215 0.000015050 -0.000027477 -0.000026139 -0.000023269 0.000005097 0.000004092 0.000005186 -0.000018923 0.000000540 -0.000050681 -0.000034078 0.000050418 0.000010199 -0.000032462 0.000058970 0.000014590 -0.000013154 0.000031734 227.0037999999999 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266724 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H6Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0037999999999 0 1 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17553.inp" -scrdir="/scratch/" chk=000266724-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 000266724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 0 0 2 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 (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| 0.000609 0.000126 0.057573 0.012263 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.858299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.8077776064 168 384 168 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.422754 0.000000 4.451968 7.237706 0.000000 4.044812 5.529052 3.982892 0.000000 3.096054 5.238013 2.357053 2.286516 0.000000 3.813680 5.919157 2.733361 1.256028 1.475088 0.000000 2.801842 4.104974 3.683901 2.709677 1.436976 2.530707 0.000000 1.814269 4.608555 4.533686 3.464778 2.493624 3.454378 1.416632 0.000000 4.116460 2.783563 4.568197 3.232832 2.459256 3.307984 1.416770 2.441733 0.000000 4.606416 1.816361 5.896614 4.266655 3.742764 4.569027 2.435460 2.792201 1.405488 0.000000 2.784044 4.103468 5.881779 4.458898 3.782483 4.689894 2.460512 1.407518 2.833799 2.430713 0.000000 4.104086 2.790083 6.469696 4.803354 4.277734 5.155529 2.841843 2.438878 2.459606 1.409376 1.412704 0.000000 3.611469 6.167754 1.247552 3.575985 1.453842 2.466614 2.559189 3.414584 3.487077 4.750876 4.712232 5.270922 0.000000 3.773111 6.051330 2.448224 4.787149 2.501033 3.835089 2.906478 3.479091 3.675400 4.676837 4.539023 5.058910 1.519366 0.000000 4.976277 2.925848 4.455758 3.320168 2.670643 3.302919 2.174860 3.432596 1.093725 2.182638 3.927456 3.452640 3.546650 3.886846 0.000000 2.906897 4.968497 6.642466 5.267748 4.663149 5.521497 3.447933 2.172144 3.927094 3.426316 1.093329 2.178536 5.507372 5.254932 5.020719 0.000000 4.964259 2.925894 7.552431 5.781775 5.370893 6.216500 3.935128 3.432676 3.448232 2.180446 2.180235 1.093301 6.344418 6.040459 4.354271 2.516015 0.000000 4.638970 6.974438 2.562993 5.664745 3.415603 4.597809 3.990248 4.549625 4.697609 5.704475 5.595490 6.111850 2.134173 1.099788 4.780556 6.256829 7.063728 0.000000 4.272178 5.194515 3.206340 4.951033 2.759648 4.158488 2.777952 3.502122 3.125360 4.012028 4.325128 4.548607 2.185120 1.103909 3.266388 5.142923 5.474282 1.800650 0.000000 3.031768 6.234150 3.131180 5.022820 2.832888 4.194820 2.934186 3.022783 3.906397 4.697023 4.011561 4.761156 2.170371 1.105019 4.390414 4.548459 5.691146 1.794704 1.784121 0.000000 C8H6Cl2N2O2 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 0 227.0037999999999 AuxInfo=1/0/N:14,12,11,9,13,10,8,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1,14.1/rA:20ClClO1O1NN2C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s5;s1s7;s7;s2s9;s8;s10s11;s3s5;s13;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.7391593 0.3627239 0.3126732 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= 5460 NPrTT= 27338 LenC2= 4904 LenP2D= 16338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1487.22964965555 -1487.21675772474 0.012891930806 -1487.08036497271 0.136392752026 -1485.26267817926 1.817686793456 -1485.26285574229 -0.000177563036 -1485.42451826518 -0.161662522884 -1486.01700944725 -0.592491182074 -1475.21252056008 10.804488887171 -1484.79903612126 -9.586515561177 -1487.40184790759 -2.602811786331 -1487.17598028946 0.225867618133 -1487.42468306298 -0.248702773522 -1487.55683605369 -0.132152990711 -1487.55900069218 -0.002164638489 -1487.56255945157 -0.003558759388 -1487.56287812215 -0.000318670581 -1487.56292369522 -0.000045573069 -1487.56294050838 -0.000016813167 -1487.56294414340 -0.000003635013 -1487.56294532100 -0.000001177601 -1487.56294546196 -0.000000140965 -1487.56294551809 -0.000000056131 -1487.56294552288 -0.000000004783 -1487.56294552330 -0.000000000425 -1487.56294552334 -0.000000000035 -1487.56294552335 -0.000000000015 -1487.56294552 26 1.482454575624e+03 -5.620411116414e+03 1.595585817661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.02D-14 1.59D-09 XBig12= 3.52D+02 1.01D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.02D-14 1.59D-09 XBig12= 1.42D+02 3.18D+00. 60 vectors produced by pass 2 Test12= 1.02D-14 1.59D-09 XBig12= 8.13D-01 1.27D-01. 60 vectors produced by pass 3 Test12= 1.02D-14 1.59D-09 XBig12= 1.04D-03 4.78D-03. 56 vectors produced by pass 4 Test12= 1.02D-14 1.59D-09 XBig12= 4.96D-07 7.32D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.59D-09 XBig12= 4.50D-11 1.14D-06. 3 vectors produced by pass 6 Test12= 1.02D-14 1.59D-09 XBig12= 8.16D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.638 -1.951 120.019 -0.452 -2.368 92.292 331.562 -2.488 238.705 4.905 -6.929 187.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.600S Sat Mar 3 15:35:49 2018 -100.73785 -100.73049 -18.83274 -18.77667 -14.15360 -14.09279 -10.04336 -10.00729 -10.00328 -10.00036 -9.96238 -9.96107 -9.96058 -9.92436 -9.21668 -9.20944 -7.04267 -7.03543 -7.02874 -7.02808 -7.02139 -7.02095 -1.09414 -0.99048 -0.90390 -0.84827 -0.82297 -0.77903 -0.73514 -0.71272 -0.69311 -0.64274 -0.61071 -0.59124 -0.53263 -0.49325 -0.48498 -0.48027 -0.45602 -0.43968 -0.43455 -0.42286 -0.41353 -0.39674 -0.39153 -0.38511 -0.38030 -0.37150 -0.36163 -0.34932 -0.34338 -0.30235 -0.30024 -0.29524 -0.28362 -0.27112 -0.24880 -0.24713 -0.21632 -0.14521 -0.09742 -0.08479 -0.05697 -0.04930 -0.03854 0.02974 0.06304 0.08432 0.09241 0.10894 0.11317 0.12242 0.13765 0.14060 0.14598 0.15078 0.16819 0.18325 0.20092 0.21150 0.22212 0.24493 0.25464 0.26041 0.27102 0.28522 0.30339 0.31328 0.31394 0.32353 0.33804 0.35066 0.35215 0.36341 0.36856 0.37872 0.38283 0.40358 0.41563 0.43108 0.43867 0.46717 0.48052 0.48705 0.49809 0.50203 0.50864 0.53373 0.56802 0.57799 0.58834 0.60494 0.61273 0.61834 0.62927 0.66617 0.68111 0.69685 0.70717 0.72237 0.74959 0.76869 0.77320 0.78953 0.81739 0.82882 0.85043 0.88709 0.90952 0.91823 0.94712 0.95277 0.99241 1.01080 1.06066 1.08682 1.10149 1.12462 1.15637 1.19002 1.26157 1.27987 1.38720 1.45427 1.58507 1.62029 5.84964 5.85719 5.87620 5.87980 5.88516 5.89477 8.75995 8.82587 22.22002 22.37781 22.46961 22.53428 22.58596 22.60896 22.63004 22.73146 31.28031 31.48682 41.43673 41.50176 217.66185 217.73231 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 Cl Cl O O N N C C C C C C C C H H H H H H 0.001055 -0.025019 -0.173770 -0.179939 -0.285306 0.131710 0.566990 -0.307636 -0.281878 -0.088503 -0.188915 -0.211813 0.203383 -0.762709 0.284276 0.268085 0.268712 0.268414 0.252196 0.260667 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 Cl Cl O O N N C C C C C C C C 0.001055 -0.025019 -0.173770 -0.179939 -0.285306 0.131710 0.566990 -0.307636 0.002398 -0.088503 0.079170 0.056899 0.203383 0.018568 0.00000 1.41170046e+00 1.08021283e+00 -1.33307652e+00 1.70638309e+02 -1.95114481e+00 1.20018585e+02 -4.51511770e-01 -2.36815258e+00 9.22918386e+01 -11.9596 -8.5737 -3.2692 -0.0017 -0.0013 0.0002 15.7316 49.2612 78.5688 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 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