Gaussian 09 GINC-KIMIK2108 CBGUSER 000114731 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29270.inp" -scrdir="/scratch/" chk=000114731.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 7 8 11 13 6 7 9 8 10 11 12 13 15 14 16 12 17 14 18 1.747 1.7357 1.7322 1.7216 1.4152 1.4044 1.4044 1.4045 1.4043 1.3951 1.3951 1.3952 1.0871 1.3952 1.0867 1.3917 1.0885 1.3916 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 3 3 7 8 8 11 4 4 9 10 10 13 5 5 5 6 6 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 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 9 14 14 13 18 18 119.2786 119.2771 121.4443 119.2752 119.2751 121.4497 121.0248 118.2972 120.678 123.0515 116.2775 120.671 120.6769 121.7275 117.5956 120.6798 122.1842 117.136 122.9467 117.0074 120.046 120.0513 119.9963 119.9524 120.0891 119.8676 120.0433 120.0478 119.1426 120.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 15 15 6 6 16 16 3 3 7 7 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 10 8 10 1 11 1 11 13 15 13 15 2 12 2 12 14 16 14 16 3 12 3 12 11 17 11 17 4 14 4 14 13 18 13 18 8 17 8 17 10 18 10 18 0.0044 -180.0 180.0 -0.0044 179.9559 0.0001 -0.0396 -179.9954 -0.0003 179.9967 179.9952 -0.0078 179.999 -0.0092 0.0035 179.9953 0.0094 -179.9964 -179.9951 -0.0009 0.002 -179.957 179.959 0.0 -179.9982 -0.003 0.0094 -179.9953 179.9723 0.0002 -0.0248 -179.9969 -0.0096 -179.9968 179.9959 0.0087 -179.9661 0.0386 -0.0048 180.0 -179.9674 0.0195 0.0048 179.9918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5065 LenP2D= 16322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02088 0.02091 0.02092 0.02093 0.02093 0.02163 0.02166 0.02168 0.02169 0.02180 0.02181 0.13545 0.16003 0.16003 0.16011 0.17657 0.22450 0.23608 0.24448 0.24849 0.25000 0.25000 0.25003 0.25073 0.25169 0.28023 0.30913 0.32236 0.32802 0.35000 0.35148 0.35192 0.35201 0.38695 0.41475 0.42037 0.43654 0.44604 0.45675 0.45740 0.45856 0.46440 0.46652 0.50311 RFO step: Lambda=-5.56386172D-06. 1 2 0.00075224 0.00000064 0.00000049 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.42342 3.43842 3.41506 3.43331 2.75030 2.72074 2.70724 2.70982 2.70572 2.63557 2.62498 2.62744 2.06432 2.63489 2.06687 2.69428 2.06456 2.69215 2.06626 2.07619 2.07538 2.13162 2.05549 2.07610 2.15160 2.08271 2.09632 2.10415 2.08770 2.05624 2.13925 2.08845 2.08474 2.10999 2.11729 2.07190 2.09400 2.12497 2.04537 2.11284 2.07846 2.11648 2.08824 2.08248 2.06510 2.13560 2.07356 2.11305 2.09658 -0.00003 3.14158 3.14156 -0.00002 3.14156 0.00005 -0.00002 -3.14154 0.00002 3.14159 -3.14157 -0.00001 -3.14157 -0.00002 0.00001 3.14156 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14154 3.14153 -0.00002 -3.14159 0.00001 0.00004 -3.14154 3.14157 -0.00001 0.00000 -3.14157 0.00003 -3.14158 -3.14156 0.00001 -3.14158 0.00001 -0.00002 3.14156 3.14159 0.00002 -0.00002 3.14159 -0.00046 0.00039 -0.00035 0.00034 -0.00038 -0.00060 -0.00013 -0.00057 -0.00022 0.00003 0.00014 -0.00001 -0.00008 0.00017 -0.00009 -0.00004 -0.00015 -0.00061 -0.00010 0.00007 0.00007 -0.00014 -0.00001 0.00015 -0.00014 -0.00008 0.00001 0.00007 0.00025 -0.00048 0.00023 -0.00028 0.00022 0.00006 -0.00017 0.00020 -0.00003 0.00024 -0.00022 -0.00002 -0.00034 0.00017 0.00017 -0.00008 -0.00023 0.00030 -0.00008 0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 0.00162 0.00089 0.00179 -0.00016 -0.00007 0.00020 -0.00031 -0.00015 -0.00073 -0.00043 -0.00060 -0.00024 -0.00019 -0.00006 0.00003 -0.00026 -0.00035 -0.00026 -0.00031 0.00003 0.00027 -0.00037 0.00025 0.00012 -0.00019 -0.00007 0.00025 -0.00055 -0.00048 0.00103 -0.00076 -0.00010 0.00087 -0.00011 -0.00057 0.00068 0.00002 -0.00047 0.00044 -0.00105 0.00091 0.00014 -0.00023 -0.00086 0.00108 -0.00050 0.00076 -0.00026 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00175 0.00054 -0.00149 0.00025 -0.00076 -0.00132 -0.00034 -0.00105 -0.00031 0.00063 0.00067 0.00040 -0.00004 0.00054 -0.00021 0.00010 -0.00025 -0.00101 -0.00009 0.00031 0.00036 -0.00067 0.00001 0.00052 -0.00053 -0.00028 0.00019 0.00009 0.00132 -0.00174 0.00042 -0.00088 0.00119 -0.00031 -0.00069 0.00142 -0.00073 0.00088 -0.00074 -0.00015 -0.00068 0.00011 0.00057 -0.00023 -0.00046 0.00069 0.00000 -0.00017 0.00017 0.00004 0.00002 0.00006 0.00003 0.00009 -0.00008 0.00007 -0.00010 -0.00004 0.00000 -0.00003 0.00002 -0.00005 0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00013 0.00014 0.00004 0.00000 -0.00001 -0.00008 -0.00009 0.00006 0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00005 -0.00002 -0.00004 0.00004 0.00002 -0.00117 0.00217 -0.00060 0.00205 -0.00091 -0.00139 -0.00015 -0.00136 -0.00046 -0.00010 0.00024 -0.00020 -0.00028 0.00035 -0.00028 0.00013 -0.00051 -0.00135 -0.00035 0.00000 0.00039 -0.00040 -0.00036 0.00077 -0.00041 -0.00046 0.00012 0.00034 0.00077 -0.00222 0.00145 -0.00165 0.00109 0.00055 -0.00080 0.00085 -0.00005 0.00091 -0.00120 0.00030 -0.00173 0.00102 0.00071 -0.00046 -0.00132 0.00178 -0.00050 0.00059 -0.00009 0.00003 0.00001 0.00004 0.00002 0.00007 -0.00006 0.00006 -0.00007 -0.00003 0.00000 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00010 0.00011 0.00003 0.00001 0.00000 -0.00006 -0.00007 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 3.42225 3.44058 3.41446 3.43536 2.74938 2.71934 2.70709 2.70846 2.70527 2.63546 2.62522 2.62723 2.06403 2.63524 2.06660 2.69441 2.06405 2.69080 2.06591 2.07619 2.07577 2.13122 2.05512 2.07687 2.15119 2.08226 2.09644 2.10449 2.08847 2.05402 2.14069 2.08680 2.08583 2.11055 2.11649 2.07275 2.09394 2.12588 2.04417 2.11314 2.07674 2.11750 2.08895 2.08202 2.06379 2.13738 2.07306 2.11364 2.09649 0.00000 3.14159 -3.14158 0.00000 -3.14156 -0.00001 0.00003 3.14157 -0.00001 -3.14159 3.14159 0.00001 3.14158 0.00001 -0.00001 -3.14157 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14155 -3.14155 0.00001 -3.14158 0.00001 -0.00002 3.14158 -3.14157 0.00000 0.00001 3.14159 -0.00001 3.14159 3.14158 0.00000 3.14157 -0.00002 0.00001 -3.14159 3.14159 -0.00001 0.00001 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000606 0.000180 0.002672 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.346346e-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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 12 13 14 7 8 11 13 6 7 9 8 10 11 12 13 15 14 16 12 17 14 18 1.8116 1.8195 1.8072 1.8168 1.4554 1.4398 1.4326 1.434 1.4318 1.3947 1.3891 1.3904 1.0924 1.3943 1.0937 1.4258 1.0925 1.4246 1.0934 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001 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 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 3 3 7 8 8 11 4 4 9 10 10 13 5 5 5 6 6 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 7 9 9 8 10 10 5 11 11 6 12 12 13 15 15 14 16 16 7 12 12 11 17 17 9 14 14 13 18 18 118.9568 118.9103 122.1328 117.7707 118.9516 123.2778 119.3308 120.1105 120.5587 119.6164 117.8138 122.5698 119.6594 119.447 120.8936 121.3118 118.7111 119.9771 121.752 117.1912 121.0568 119.0872 121.2652 119.6475 119.3174 118.3217 122.3608 118.8061 121.0688 120.1251 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 15 15 6 6 16 16 3 3 7 7 4 4 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 10 8 10 1 11 1 11 13 15 13 15 2 12 2 12 14 16 14 16 3 12 3 12 11 17 11 17 4 14 4 14 13 18 13 18 8 17 8 17 10 18 10 -0.0017 179.9994 -180.002 -0.001 -180.0018 0.0028 -0.0014 180.0031 0.0014 -180.0 180.001 -0.0004 180.0015 -0.001 0.0004 -180.0021 -0.0006 -180.0006 -179.9995 0.0005 0.0008 180.0033 -180.0037 -0.0012 -179.9999 0.0006 0.0025 180.003 -180.0015 -0.0003 0.0 180.0012 0.0018 180.0006 180.0017 0.0006 180.001 0.0004 -0.0014 -180.0019 179.9999 0.001 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.267263 0.000000 3.166421 5.309767 0.000000 5.440663 7.044052 7.901873 0.000000 2.748335 4.061191 4.050702 4.015710 0.000000 4.054978 2.764822 4.539254 4.530118 1.415241 0.000000 1.747003 4.522221 2.752310 5.153106 1.404374 2.432940 0.000000 4.535368 1.735675 3.980484 5.934543 2.433005 1.404497 2.788866 0.000000 3.052106 5.197463 5.201628 2.705337 1.404408 2.432952 2.449984 3.712255 0.000000 5.179942 3.094498 5.943546 3.997671 2.432852 1.404322 3.712068 2.450080 2.788762 0.000000 2.703494 3.975574 1.732201 6.415803 2.432626 2.808497 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-0.11743 -0.03606 0.00183 0.09583 0.10581 -0.00170 0.04751 -0.07421 -0.03973 -0.03586 -0.04630 -0.01940 0.00711 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97476 1.00924 1.09321 0.91811 1.80399 1.78209 1.80222 0.22666 0.22857 0.22745 0.94538 0.66531 0.91577 0.92542 0.52276 0.95104 0.74382 1.22403 0.97461 1.00939 1.09180 0.91940 1.80338 1.78291 1.80232 0.22675 0.22837 0.22745 0.93709 0.67715 0.91696 0.93157 0.52800 0.95361 0.74383 1.22402 0.97465 1.00954 1.09308 0.91841 1.78664 1.79954 1.80223 0.22814 0.22696 0.22749 0.72443 0.88966 0.91552 0.59580 0.83976 0.95340 0.74382 1.22404 0.97444 1.00976 1.08974 0.92254 1.78742 1.79923 1.80220 0.22792 0.22706 0.22752 0.73567 0.88477 0.91472 0.60614 0.85143 0.95628 1.17424 0.81375 0.75800 0.35412 0.92990 0.92228 0.80706 -0.16468 -0.36975 0.19689 1.17423 0.81377 0.75639 0.36561 0.93212 0.91993 0.81299 -0.15145 -0.41418 0.19604 1.17429 0.81381 0.73377 0.71570 0.95076 0.78821 0.86880 0.12527 -0.03472 0.25532 1.17433 0.81380 0.74227 0.70417 0.96687 0.79273 0.84089 0.19807 -0.04032 0.26094 1.17429 0.81396 0.74735 0.54197 0.90290 0.96177 0.78108 -0.01727 0.21521 0.22534 1.17434 0.81398 0.75327 0.54632 0.91701 0.96067 0.75475 0.04305 0.19575 0.23617 1.17432 0.81390 0.74378 0.63079 0.83726 0.92160 0.85070 -0.09462 0.03721 0.24533 1.17431 0.81400 0.75020 0.50056 0.94702 0.90566 0.79154 0.13264 0.00990 0.21180 1.17436 0.81395 0.75220 0.62094 0.84347 0.93352 0.82645 -0.03562 0.01485 0.25093 1.17435 0.81403 0.75328 0.51692 0.95462 0.91234 0.76771 0.12961 -0.02849 0.22305 0.51092 0.20596 0.51444 0.21496 0.50981 0.20582 0.51511 0.22219 0.4684 1.4917 -0.0002 1.5635 -106.7533 -106.0962 -109.5090 1.1583 0.0001 -0.0003 0.6995 1.3566 -2.0561 1.1583 0.0001 -0.0003 23.3588 43.4973 0.0124 25.4941 36.9405 0.0003 9.9283 12.6090 -0.0007 -0.0059 -3674.5674 -2194.0752 -118.6041 40.8753 -0.0534 33.3496 -0.0110 -0.0716 -0.0182 -965.5915 -654.8399 -405.0003 -0.0077 -0.0172 5.8598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.450977 0.000000 3.254661 5.500664 0.000000 5.549174 7.188217 8.086405 0.000000 2.812487 4.159608 4.145006 4.115460 0.000000 4.162967 2.818836 4.660379 4.641654 1.455394 0.000000 1.811597 4.639670 2.804235 5.287722 1.439753 2.494002 0.000000 4.632148 1.819532 4.065271 6.074905 2.473716 1.433977 2.820604 0.000000 3.110776 5.305141 5.316663 2.776294 1.432608 2.487265 2.513838 3.780929 0.000000 5.297312 3.142452 6.092155 4.087915 2.487106 1.431807 3.796113 2.521808 2.841069 0.000000 2.786047 4.091986 1.807172 6.544768 2.461675 2.854389 1.394682 2.426499 3.781652 4.285887 0.000000 4.124508 2.756604 2.766485 6.893498 2.862270 2.475969 2.455517 1.389078 4.294666 3.796199 1.425754 0.000000 4.498467 5.429764 6.558363 1.816830 2.440665 2.824990 3.771438 4.258079 1.390380 2.426513 4.902151 5.112809 0.000000 5.447631 4.533000 6.913998 2.790398 2.862126 2.463586 4.301486 3.791465 2.466398 1.394325 5.133234 4.939523 1.424624 0.000000 2.637132 6.286176 5.409788 2.913553 2.187329 3.478233 2.748519 4.657540 1.092389 3.933427 4.135963 4.936031 2.164752 3.456527 0.000000 6.278683 2.669098 6.691796 4.950110 3.474221 2.179670 4.669926 2.754492 3.934806 1.093742 4.920146 4.139007 3.424019 2.159720 5.027168 0.000000 4.969276 2.885267 2.868471 7.972634 3.954657 3.468682 3.436671 2.167578 5.387130 4.687121 2.183438 1.092518 6.181712 5.916359 6.010061 4.849662 0.000000 6.498674 5.131261 7.993435 2.909707 3.955305 3.459694 5.394806 4.688810 3.446808 2.171006 6.204109 5.919983 2.188312 1.093416 4.346332 2.505117 6.848878 0.000000 0.5042862 0.3106339 0.1922255 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= 170 170 171 171 171 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 28268 LenC2= 5050 LenP2D= 16146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.61D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 171 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.60071874796 -2222.63285106107 -0.032132313110 -2222.79568243188 -0.162831370810 -2222.78395950100 0.011722930880 -2222.82153192087 -0.037572419867 -2222.83354609370 -0.012014172829 -2222.83380987175 -0.000263778054 -2222.83385125175 -0.000041380000 -2222.83385234650 -0.000001094747 -2222.83397686995 -0.000124523449 -2222.83397723278 -0.000000362832 -2222.83397704164 0.000000191142 -2222.83397729391 -0.000000252272 -2222.83397730434 -0.000000010431 -2222.83397730467 -0.000000000331 -2222.83397730484 -0.000000000171 -2222.83397730487 -0.000000000023 -2222.83397730485 0.000000000012 -2222.83397730 18 2.216821318753e+03 -7.715349760179e+03 2.048834570228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773281. IVT= 118306 IEndB= 118306 NGot= 2818572288 MDV= 2685763788 LenX= 2685763788 LenY= 2685730947 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84296472e-01 5.86889117e-01 -7.88840220e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.003351807 -0.029805019 0.000006379 0.001508528 0.036746529 -0.000004137 -0.029543599 -0.018731173 0.000003962 0.037877466 -0.020020580 -0.000002003 0.004185862 -0.011378802 0.000002173 0.002975906 0.020714574 0.000017720 -0.023556097 0.006397263 -0.000022809 -0.026447278 -0.027320286 -0.000000789 0.023817988 -0.008577177 -0.000006567 0.024714956 0.003483100 -0.000022037 0.022934980 -0.001881345 -0.000021711 0.002716180 0.024557562 0.000025870 -0.037072127 -0.004213776 0.000019061 -0.000390515 0.027370277 0.000007099 -0.004205121 -0.004241848 0.000003234 -0.005034875 0.004412003 0.000001675 -0.002865745 0.001105608 -0.000003219 0.005031684 0.001383090 -0.000003902 0.037877466 0.015275469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.85143292285 -2222.85149667522 -0.000063752369 -2222.85147987186 0.000016803361 -2222.85150378062 -0.000023908762 -2222.85150479920 -0.000001018580 -2222.85150485930 -0.000000060106 -2222.85150486621 -0.000000006901 -2222.85150486677 -0.000000000561 -2222.85150486691 -0.000000000141 -2222.85150486699 -0.000000000087 -2222.85150487 10 2.215771798411e+03 -7.658938824407e+03 2.021219078207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773281. IVT= 118306 IEndB= 118306 NGot= 2818572288 MDV= 2685763788 LenX= 2685763788 LenY= 2685730947 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97504 1.00936 1.09544 0.92004 1.80381 1.78095 1.80245 0.22682 0.22900 0.22759 0.94132 0.64604 0.91677 0.93477 0.54558 0.96141 0.74384 1.22401 0.97487 1.00971 1.09232 0.92494 1.80332 1.78156 1.80249 0.22702 0.22894 0.22769 0.93301 0.65395 0.91617 0.95170 0.55793 0.96933 0.74385 1.22400 0.97491 1.00980 1.09490 0.92134 1.78599 1.79876 1.80244 0.22854 0.22730 0.22768 0.71131 0.87624 0.91573 0.62512 0.85368 0.96581 0.74384 1.22401 0.97472 1.01016 1.09043 0.92812 1.78619 1.79888 1.80235 0.22850 0.22747 0.22781 0.71369 0.87570 0.91315 0.63817 0.87694 0.97376 1.17434 0.81381 0.75378 0.43375 0.91048 0.90137 0.79484 -0.13975 -0.37989 0.21080 1.17432 0.81384 0.75302 0.43066 0.91673 0.89826 0.80200 -0.15173 -0.39178 0.20711 1.17440 0.81384 0.73255 0.73719 0.93656 0.76197 0.85641 0.10816 -0.02915 0.25320 1.17446 0.81382 0.74157 0.72466 0.95349 0.75469 0.83232 0.13926 -0.03097 0.25787 1.17433 0.81398 0.74941 0.54933 0.89239 0.96223 0.77623 0.00739 0.20515 0.22432 1.17437 0.81400 0.75430 0.55058 0.90631 0.95688 0.75177 0.04423 0.18948 0.23537 1.17443 0.81394 0.74098 0.67255 0.81230 0.89714 0.84191 -0.09576 0.00873 0.24589 1.17434 0.81405 0.75131 0.51671 0.94986 0.89019 0.78934 0.13075 0.03156 0.21471 1.17450 0.81395 0.75021 0.65841 0.80743 0.91064 0.81617 -0.03919 -0.02134 0.24896 1.17438 0.81407 0.75440 0.53374 0.95339 0.89858 0.76325 0.12767 -0.02001 0.22492 0.50643 0.20476 0.51001 0.21890 0.50574 0.20697 0.51037 0.22508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.015770 -0.022779 0.012591 -0.033899 0.526466 0.547566 -0.345146 -0.361161 -0.354762 -0.377304 -0.112127 -0.262808 -0.119753 -0.224393 0.288807 0.271086 0.287293 0.264554 0.00000 1.35842914e-01 6.21363265e-01 -4.88983542e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3453 1.5793 -0.0001 1.6166 -108.2681 -107.0176 -110.3628 1.6516 0.0002 -0.0002 0.2814 1.5319 -1.8133 1.6516 0.0002 -0.0002 17.0016 43.2978 0.0002 26.6818 41.9643 -0.0014 9.5152 13.3692 -0.0011 -0.0012 -3838.9357 -2319.9720 -120.1715 44.5099 0.0445 33.1112 0.0381 0.0440 0.0428 -1013.4024 -682.9218 -428.1704 0.0109 0.0137 4.3971 0 -2222.8515049 9.133E-9 3.587E-4 0.2092013,1.1389527,-1.3481539,1.2279183,0.0001153,-0.0001408 C01 [X(C10H4Cl4)] 0.1358429 0.6213633 -0.0000489 @ 0.000019994 0.000457216 0.000001469 -0.000243420 0.000370157 0.000000398 0.000240685 0.000283880 0.000000940 0.000323751 -0.000111535 -0.000000492 -0.000361998 0.000264088 0.000001239 -0.000156296 -0.000273912 -0.000000425 0.000600818 -0.000080661 -0.000004926 0.001129976 -0.000900255 -0.000002406 -0.000145252 -0.000480307 0.000002171 -0.000575315 0.000267791 0.000001048 -0.000054041 -0.000335912 -0.000001412 -0.000756607 0.000341035 0.000001651 -0.000720120 0.000950432 0.000001672 0.000460985 -0.000610160 -0.000002001 0.000078821 0.000084426 -0.000000447 0.000109525 -0.000087941 0.000000585 0.000127757 -0.000076222 0.000000999 -0.000079263 -0.000062119 -0.000000062 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000114731 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.91899999999987 0 1 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6402.inp" -scrdir="/scratch/" chk=000114731-Freq.chk nprocshared=8 mem=21GB #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 000114731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001140 0.000365 0.003401 0.001286 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.344789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.0964549424 180 400 180 66 66 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.450977 0.000000 3.254661 5.500663 0.000000 5.549174 7.188216 8.086405 0.000000 2.812487 4.159608 4.145006 4.115460 0.000000 4.162968 2.818836 4.660379 4.641653 1.455394 0.000000 1.811597 4.639670 2.804234 5.287722 1.439754 2.494003 0.000000 4.632149 1.819531 4.065270 6.074905 2.473716 1.433977 2.820604 0.000000 3.110777 5.305141 5.316663 2.776293 1.432608 2.487265 2.513839 3.780930 0.000000 5.297312 3.142452 6.092155 4.087915 2.487106 1.431807 3.796113 2.521808 2.841069 0.000000 2.786047 4.091986 1.807172 6.544767 2.461675 2.854389 1.394682 2.426499 3.781653 4.285887 0.000000 4.124508 2.756603 2.766486 6.893498 2.862270 2.475969 2.455518 1.389078 4.294666 3.796199 1.425754 0.000000 4.498467 5.429763 6.558362 1.816830 2.440664 2.824989 3.771438 4.258079 1.390379 2.426512 4.902151 5.112809 0.000000 5.447632 4.533000 6.913997 2.790398 2.862126 2.463586 4.301487 3.791465 2.466398 1.394325 5.133234 4.939523 1.424624 0.000000 2.637132 6.286176 5.409788 2.913553 2.187329 3.478233 2.748519 4.657540 1.092390 3.933427 4.135963 4.936031 2.164752 3.456528 0.000000 6.278684 2.669098 6.691796 4.950110 3.474221 2.179670 4.669926 2.754493 3.934806 1.093742 4.920146 4.139006 3.424018 2.159719 5.027169 0.000000 4.969276 2.885267 2.868471 7.972633 3.954657 3.468682 3.436670 2.167578 5.387129 4.687120 2.183438 1.092518 6.181712 5.916359 6.010061 4.849662 0.000000 6.498675 5.131261 7.993435 2.909707 3.955305 3.459694 5.394806 4.688810 3.446808 2.171007 6.204110 5.919983 2.188312 1.093417 4.346333 2.505117 6.848878 0.000000 C10H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:14,10,9,12,13,6,5,8,11,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s3s7;s8s11;s4s9;s10s13;s9;s10;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.5042862 0.3106340 0.1922255 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= 5886 NPrTT= 28268 LenC2= 5050 LenP2D= 16146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.61D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.65503880438 -2222.67930236280 -0.024263558415 -2222.81284145771 -0.133539094909 -2222.80947568608 0.003365771630 -2222.84980290299 -0.040327216912 -2222.85105088377 -0.001247980780 -2222.85128960443 -0.000238720658 -2222.85131941993 -0.000029815504 -2222.85132005985 -0.000000639916 -2222.85152228845 -0.000202228603 -2222.85152239631 -0.000000107858 -2222.85152206809 0.000000328223 -2222.85152262805 -0.000000559962 -2222.85152263972 -0.000000011667 -2222.85152264030 -0.000000000586 -2222.85152264038 -0.000000000081 -2222.85152264036 0.000000000019 -2222.85152264040 -0.000000000034 -2222.85152264 18 2.215771820463e+03 -7.658938986605e+03 2.021219188559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773569. IVT= 118594 IEndB= 118594 NGot= 2818572288 MDV= 2685763500 LenX= 2685763500 LenY= 2685730659 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660743. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 6.28D+02 1.63D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 8.82D+01 2.24D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 9.62D-01 1.65D-01. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 1.78D-03 5.96D-03. 53 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 7.10D-07 1.49D-04. 17 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 1.17D-10 1.11D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 1.93D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 288 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.447 -1.180 179.569 -0.004 0.005 51.124 459.629 -3.342 376.365 -0.008 0.011 73.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT631.100S 2017-08-22T07:33:10.000+02:00 -100.73052 -100.72950 -100.72884 -100.72037 -10.00219 -9.99942 -9.99839 -9.99135 -9.96892 -9.96332 -9.95384 -9.94488 -9.94333 -9.94276 -9.20941 -9.20849 -9.20772 -9.19938 -7.03551 -7.03434 -7.03396 -7.02523 -7.02135 -7.02077 -7.02045 -7.02011 -7.01967 -7.01895 -7.01145 -7.01092 -0.86469 -0.83114 -0.82346 -0.80077 -0.78235 -0.75309 -0.72094 -0.69670 -0.67361 -0.59866 -0.59340 -0.55844 -0.50267 -0.48838 -0.48182 -0.44104 -0.42704 -0.42511 -0.41627 -0.40784 -0.40251 -0.38266 -0.36421 -0.35695 -0.34859 -0.34256 -0.32004 -0.30357 -0.30341 -0.29435 -0.28473 -0.28146 -0.27990 -0.26858 -0.24484 -0.22222 -0.10844 -0.08143 -0.06805 -0.04208 -0.03853 -0.02843 0.00400 0.00976 0.09788 0.10066 0.12360 0.12475 0.13854 0.15117 0.16378 0.18169 0.19632 0.21666 0.22431 0.23455 0.25099 0.26979 0.28726 0.29890 0.30729 0.30988 0.31946 0.32575 0.32692 0.33928 0.34056 0.35044 0.36259 0.37228 0.37795 0.38439 0.38575 0.39559 0.39782 0.41494 0.41893 0.42807 0.47351 0.48530 0.48783 0.51579 0.53742 0.54708 0.55572 0.58814 0.60879 0.61214 0.62839 0.64164 0.65079 0.65208 0.66494 0.67529 0.68621 0.70026 0.70694 0.72142 0.76279 0.78634 0.80003 0.81415 0.85678 0.87080 0.89896 0.94847 0.95059 0.96084 0.99476 1.00535 1.06079 1.10615 1.12947 1.13456 1.16390 1.20005 1.21293 1.30452 1.32142 1.40158 5.83679 5.84550 5.85563 5.85882 5.87262 5.87275 5.88861 5.89036 5.89363 5.89825 5.91359 5.96222 8.70725 8.82083 8.85163 8.90449 22.18962 22.41777 22.52145 22.53442 22.56147 22.64486 22.65154 22.68678 22.72875 22.75791 217.59868 217.72670 217.76430 217.82027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.015800 -0.022787 0.012596 -0.033894 0.526549 0.547622 -0.345283 -0.361205 -0.354792 -0.377322 -0.112093 -0.262784 -0.119765 -0.224388 0.288811 0.271092 0.287288 0.264556 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 Cl Cl C C C C C C C C C C 0.015800 -0.022787 0.012596 -0.033894 0.526549 0.547622 -0.345283 -0.361205 -0.065981 -0.106230 -0.112093 0.024504 -0.119765 0.040168 0.00000 -1.15872408e-01 6.25294557e-01 4.91940777e-05 2.27446726e+02 -1.18004997e+00 1.79568804e+02 -3.53144741e-03 4.69904050e-03 5.11243601e+01 -0.0027 -0.0021 -0.0012 4.2695 6.5426 6.6984 56.7015 81.5178 120.4451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.7001 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