Gaussian 09 GINC-KIMIK2034 CBGUSER 000250265 EM64L-G09RevD.01 10-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 212.99709999999988 0 1 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22014.inp" -scrdir="/scratch/" chk=000250265.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 000250265 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 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 13 8 9 12 13 12 6 7 10 8 14 15 9 16 17 18 19 20 21 11 22 12 23 24 25 26 1.7874 1.7871 1.3847 1.4509 1.2167 1.4823 1.4813 1.3837 1.5324 1.1156 1.1176 1.53 1.1171 1.1178 1.1082 1.1054 1.1078 1.1083 1.3599 1.1073 1.4518 1.0869 1.0944 1.0944 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 18 2 2 2 7 7 20 5 5 11 10 10 12 3 3 4 3 3 3 24 24 25 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 10 10 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 11 22 22 12 23 23 4 11 11 24 25 26 25 26 26 116.1786 117.7849 121.835 119.1241 109.283 110.4825 110.4865 110.5218 110.4204 105.6079 113.1027 108.9922 109.0639 110.5405 109.2077 105.6555 107.8301 108.1755 108.131 112.1361 112.3763 108.0419 110.1721 107.3511 107.5333 111.2211 112.3787 107.9795 125.0152 115.5414 119.397 119.423 124.4372 116.1394 120.8323 109.7173 129.4505 109.6512 109.6057 102.6085 110.5353 112.0789 112.0631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 13 13 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 22 22 10 10 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 4 11 24 25 26 8 14 15 8 14 15 9 16 17 9 16 17 11 22 11 22 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 23 12 23 3 4 3 4 -0.1632 179.8292 60.4029 -61.1037 179.6692 -106.9916 14.8215 131.3191 85.9293 -152.2576 -35.76 -88.9571 34.4267 149.3172 78.4828 -158.1334 -43.2428 -7.0044 175.5004 -173.9159 8.5889 177.8535 -63.1614 58.7803 56.0641 175.0493 -63.0091 -60.4173 58.5679 -179.4905 79.9052 -161.1821 -39.9855 -42.6203 76.2925 -162.511 -158.45 -39.5372 81.6593 -176.8423 3.3593 0.5636 -179.2347 179.4399 -0.5686 -0.7454 179.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5567 LenP2D= 17828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.19D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00346 0.00394 0.00718 0.00905 0.01013 0.01395 0.01699 0.01894 0.02062 0.02318 0.02598 0.04179 0.04788 0.04842 0.05441 0.05483 0.05523 0.05757 0.05799 0.06080 0.09221 0.09602 0.10125 0.10620 0.12618 0.13063 0.15567 0.15861 0.16000 0.16013 0.16016 0.16028 0.16031 0.16087 0.16258 0.20690 0.21916 0.22130 0.22150 0.22245 0.23266 0.24385 0.24613 0.25038 0.25153 0.25825 0.27019 0.27204 0.29523 0.30609 0.31842 0.31996 0.32095 0.32291 0.32795 0.32829 0.32850 0.32994 0.33104 0.34306 0.34310 0.34401 0.34620 0.35184 0.35559 0.38159 0.39419 0.48402 0.48657 0.53502 0.95388 RFO step: Lambda=-7.43737653D-08. 1 2 3 0.00173188 0.00000150 0.00000000 0.00000104 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.56594 3.57127 2.66645 2.79259 2.38808 2.79218 2.78650 2.60909 2.91023 2.08245 2.08759 2.90043 2.08662 2.09642 2.07714 2.07931 2.08099 2.07896 2.60459 2.07651 2.76275 2.06436 2.08560 2.08555 2.07784 2.00903 2.08552 2.11624 2.08032 1.92684 1.90766 1.91589 1.92428 1.91988 1.86839 1.99923 1.90671 1.90394 1.91248 1.86906 1.86774 1.90335 1.85124 1.84738 1.96182 1.96180 1.93102 1.94129 1.84005 1.84133 1.94250 1.95834 1.93432 2.23430 2.01353 2.03533 2.06665 2.16719 2.04933 2.13201 1.92558 2.22560 1.92992 1.92906 1.83014 1.89872 1.93793 1.93785 -0.00615 3.13552 1.05353 -1.05001 -3.13956 -1.74618 0.37331 2.41764 1.44653 -2.71717 -0.67284 -1.71031 0.44241 2.47859 1.38123 -2.74923 -0.71305 0.00295 -3.12908 -3.08768 0.06348 -3.11598 -1.06818 1.12420 1.05761 3.10540 -0.98540 -0.99898 1.04882 -3.04199 1.19185 -3.04512 -0.86622 -0.95777 1.08844 -3.01584 -2.97775 -0.93154 1.24737 3.14122 0.00559 -0.01005 3.13751 -3.13436 0.00731 0.00167 -3.13984 -0.00002 -0.00001 0.00006 -0.00001 0.00013 -0.00007 0.00001 0.00000 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00010 0.00001 -0.00010 -0.00001 0.00004 -0.00001 -0.00008 0.00001 0.00000 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00011 0.00012 0.00001 0.00009 0.00002 -0.00005 0.00008 -0.00006 -0.00007 -0.00010 -0.00008 0.00016 -0.00004 0.00012 -0.00005 0.00007 0.00004 -0.00001 -0.00010 0.00008 -0.00007 -0.00009 0.00013 0.00001 0.00004 0.00003 -0.00012 0.00001 -0.00006 0.00005 0.00005 -0.00001 -0.00004 0.00008 -0.00004 -0.00002 0.00001 0.00001 0.00006 0.00000 -0.00004 -0.00003 0.00008 -0.00008 0.00020 0.00019 0.00019 0.00145 0.00162 0.00151 0.00098 0.00115 0.00103 -0.00069 -0.00088 -0.00089 -0.00021 -0.00040 -0.00042 -0.00028 -0.00042 -0.00075 -0.00090 -0.00021 -0.00018 -0.00029 -0.00034 -0.00031 -0.00042 -0.00026 -0.00023 -0.00035 -0.00010 0.00003 -0.00007 0.00011 0.00025 0.00014 0.00013 0.00026 0.00016 -0.00021 -0.00018 -0.00007 -0.00003 0.00001 -0.00016 -0.00002 -0.00019 0.00003 0.00006 0.00011 -0.00004 0.00016 -0.00022 0.00003 -0.00001 0.00016 0.00002 -0.00006 0.00012 -0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00015 -0.00007 0.00009 0.00003 -0.00009 -0.00004 -0.00021 0.00008 0.00007 0.00020 -0.00013 -0.00008 0.00004 -0.00007 0.00014 0.00012 0.00006 -0.00009 -0.00009 0.00005 0.00001 0.00004 0.00001 -0.00002 -0.00002 0.00009 -0.00011 0.00007 0.00016 0.00001 -0.00017 -0.00016 0.00013 0.00003 -0.00006 0.00013 -0.00007 -0.00001 0.00004 -0.00009 0.00001 0.00001 0.00005 -0.00011 0.00001 0.00066 0.00064 0.00062 0.00169 0.00171 0.00181 0.00046 0.00048 0.00058 -0.00110 -0.00134 -0.00122 0.00011 -0.00014 -0.00002 -0.00018 -0.00001 -0.00140 -0.00123 -0.00007 -0.00011 -0.00001 -0.00001 -0.00005 0.00005 -0.00035 -0.00039 -0.00029 -0.00080 -0.00077 -0.00070 -0.00054 -0.00052 -0.00044 -0.00072 -0.00070 -0.00062 -0.00001 -0.00043 -0.00018 -0.00059 -0.00039 -0.00026 0.00000 0.00013 0.00003 -0.00002 0.00001 -0.00003 0.00005 -0.00023 0.00007 -0.00002 0.00008 0.00003 -0.00006 0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00017 0.00021 0.00004 -0.00001 -0.00003 -0.00027 0.00017 0.00000 0.00013 -0.00023 -0.00016 0.00020 -0.00011 0.00026 0.00007 0.00013 -0.00005 -0.00009 -0.00005 0.00009 -0.00004 -0.00009 0.00011 -0.00002 0.00012 -0.00008 -0.00005 0.00017 -0.00006 -0.00011 -0.00011 0.00012 -0.00001 0.00001 0.00009 -0.00010 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00003 -0.00007 0.00086 0.00083 0.00081 0.00314 0.00333 0.00332 0.00144 0.00163 0.00161 -0.00178 -0.00222 -0.00212 -0.00011 -0.00055 -0.00044 -0.00046 -0.00044 -0.00215 -0.00213 -0.00028 -0.00029 -0.00030 -0.00036 -0.00036 -0.00038 -0.00062 -0.00062 -0.00064 -0.00090 -0.00074 -0.00077 -0.00043 -0.00027 -0.00030 -0.00060 -0.00044 -0.00047 -0.00022 -0.00060 -0.00024 -0.00063 -0.00038 -0.00042 -0.00002 -0.00007 3.56597 3.57125 2.66646 2.79256 2.38813 2.79195 2.78657 2.60908 2.91031 2.08248 2.08753 2.90047 2.08659 2.09644 2.07717 2.07932 2.08098 2.07895 2.60458 2.07652 2.76276 2.06434 2.08561 2.08555 2.07784 2.00898 2.08535 2.11645 2.08035 1.92683 1.90764 1.91562 1.92445 1.91988 1.86852 1.99900 1.90655 1.90414 1.91236 1.86932 1.86781 1.90349 1.85119 1.84729 1.96177 1.96188 1.93098 1.94120 1.84016 1.84132 1.94262 1.95826 1.93427 2.23447 2.01347 2.03521 2.06654 2.16731 2.04932 2.13202 1.92567 2.22550 1.92991 1.92910 1.83011 1.89872 1.93790 1.93786 -0.00618 3.13545 1.05439 -1.04918 -3.13876 -1.74303 0.37664 2.42096 1.44796 -2.71555 -0.67123 -1.71210 0.44019 2.47648 1.38112 -2.74978 -0.71349 0.00249 -3.12951 -3.08984 0.06135 -3.11626 -1.06847 1.12389 1.05725 3.10504 -0.98578 -0.99959 1.04820 -3.04263 1.19095 -3.04586 -0.86698 -0.95820 1.08817 -3.01614 -2.97835 -0.93197 1.24690 3.14100 0.00498 -0.01029 3.13688 -3.13474 0.00689 0.00165 -3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000018 0.004802 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833686e-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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 13 13 8 9 12 13 12 6 7 10 8 14 15 9 16 17 18 19 20 21 11 22 12 23 24 25 26 1.887 1.8898 1.411 1.4778 1.2637 1.4776 1.4746 1.3807 1.54 1.102 1.1047 1.5348 1.1042 1.1094 1.0992 1.1003 1.1012 1.1001 1.3783 1.0988 1.462 1.0924 1.1037 1.1036 1.0995 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 18 2 2 2 7 7 20 5 5 11 10 10 12 3 3 4 3 3 3 24 24 25 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 7 10 10 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 11 22 22 12 23 23 4 11 11 24 25 26 25 26 26 115.1091 119.4914 121.2514 119.1934 110.3996 109.301 109.7724 110.2532 110.0008 107.0507 114.5475 109.2464 109.0876 109.5768 107.089 107.0137 109.054 106.0681 105.8472 112.4042 112.4026 110.639 111.2275 105.4271 105.5006 111.2971 112.2044 110.8282 128.0158 115.3665 116.6156 118.4104 124.1709 117.4179 122.1549 110.3277 127.5174 110.576 110.5271 104.8596 108.7885 111.0353 111.0304 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 13 13 12 12 12 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 22 22 10 10 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 4 11 24 25 26 8 14 15 8 14 15 9 16 17 9 16 17 11 22 11 22 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 23 12 23 3 4 3 -0.3524 179.652 60.3629 -60.1614 -179.8836 -100.0486 21.3889 138.5207 82.8798 -155.6827 -38.5509 -97.9938 25.3482 142.013 79.1385 -157.5195 -40.8547 0.1688 -179.2829 -176.9113 3.637 -178.5324 -61.2023 64.4117 60.5965 177.9266 -56.4594 -57.2372 60.0929 -174.2931 68.288 -174.4726 -49.6305 -54.8764 62.363 -172.7949 -170.6126 -53.3731 71.4689 179.9785 0.32 -0.5756 179.7659 -179.5857 0.4189 0.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 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-0.02390 -0.06423 -0.05640 -0.34524 -0.33515 0.13205 0.04904 0.07472 0.07605 0.65724 0.08081 1.73214 0.02281 0.00493 0.85234 0.30741 0.54933 0.37168 0.03952 0.16243 -0.58256 0.18409 0.39324 -0.61351 0.14380 -0.07925 -0.14431 0.07473 -0.75882 -0.61621 0.63749 0.59891 -0.23941 0.63040 -0.49002 0.19729 -0.07217 -0.27600 0.40613 0.05599 0.11318 -0.17189 0.03349 -0.32619 0.02672 -0.24937 -0.32801 -0.04258 0.27932 -0.14336 -0.09394 0.00786 0.05712 -0.05105 -0.00024 -0.50500 0.01671 0.03639 0.21381 -1.31164 0.53816 -0.56288 0.04161 -0.33305 -0.06034 -0.09603 -0.27644 -0.15112 -0.14947 -0.08486 -0.12708 -0.27931 -0.07792 0.08659 2.07605 -1.02354 0.49196 -0.21270 0.76026 -0.22257 -0.20371 -0.20709 0.06348 0.21679 0.04093 -0.00075 0.00062 -0.00208 -0.00018 -0.00107 -0.00498 -0.00388 -0.00920 -0.02546 -0.00925 -0.00138 -0.11832 0.03004 0.00897 -0.00524 -0.03536 -0.00110 0.04211 0.00223 -0.00087 -0.00186 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22406 0.97367 1.01219 1.08173 0.92069 1.80049 1.79369 1.79444 0.22761 0.22807 0.22795 0.89379 0.80801 0.81839 0.90422 0.77464 0.77616 0.74381 1.22406 0.97367 1.01218 1.08250 0.91980 1.79497 1.80160 1.79210 0.22795 0.22736 0.22809 0.82462 0.90886 0.78920 0.79161 0.93609 0.72323 1.13234 0.85933 0.94782 0.88229 0.99099 1.21822 1.23200 0.16143 0.42059 0.43727 1.13242 0.85928 0.96928 0.83235 1.26999 1.07661 1.07339 0.41249 0.29528 0.33460 1.15915 0.83118 0.81709 0.69046 0.95160 1.03519 1.09515 0.02424 0.20825 0.26465 1.17435 0.81423 0.73385 0.64089 0.95646 0.80331 0.86835 0.21542 0.02097 0.14279 1.17434 0.81426 0.73354 0.62743 0.87883 0.85562 0.89270 0.16854 0.10099 0.15979 1.17436 0.81413 0.73219 0.76825 0.95456 0.80669 0.87086 0.28698 0.07128 0.14443 1.17437 0.81415 0.73409 0.75419 0.88878 0.91868 0.82699 0.20100 0.13287 0.13132 1.17444 0.81423 0.77040 0.41724 0.85143 0.88464 0.84582 -0.01936 0.15350 0.18051 1.17420 0.81417 0.74052 0.50607 0.88396 0.90864 0.89053 0.06207 0.18921 0.22637 1.17453 0.81393 0.80367 0.19926 0.90561 0.80507 0.78328 0.06942 0.10630 0.13013 1.17433 0.81431 0.75340 0.65737 0.69348 0.97511 0.98023 0.06540 0.19330 0.19884 0.50460 0.22849 0.50616 0.24052 0.50606 0.23763 0.50775 0.25314 0.50786 0.19394 0.50902 0.22457 0.50771 0.22305 0.50597 0.20557 0.50682 0.22849 0.51297 0.22403 0.51423 0.25087 0.51428 0.25089 0.51613 0.25661 1.6714 1.1648 -1.8609 2.7592 -91.0979 -97.3133 -92.8016 8.7575 -12.0765 0.7650 2.6398 -3.5757 0.9360 8.7575 -12.0765 0.7650 -211.7832 75.4367 -41.0241 -51.2667 -0.8549 -20.7454 -40.2963 11.2099 -28.5298 -14.9520 -3863.9628 -1953.7853 -407.0629 13.0827 -288.2278 67.0521 114.1755 -167.3117 98.9455 -1072.6905 -757.1976 -382.2405 35.0661 -112.5739 -4.2793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877259 0.000000 6.515612 7.400305 0.000000 7.276548 6.725284 2.342217 0.000000 4.143981 3.342547 4.837822 4.271440 0.000000 2.798199 3.553840 5.203761 5.259031 1.477555 0.000000 5.074609 2.833315 6.097431 5.083856 1.474554 2.550025 0.000000 1.887015 4.952677 5.468391 5.741783 2.478136 1.540026 3.447676 0.000000 6.148857 1.889834 6.679676 5.518893 2.531905 3.487965 1.534844 4.714835 0.000000 4.914247 4.282860 3.637257 2.894993 1.380672 2.491210 2.463046 3.242030 3.244608 0.000000 4.902266 5.262562 2.358313 2.446362 2.479904 3.001321 3.784551 3.512354 4.499645 1.378288 0.000000 6.248472 6.387702 1.411025 1.263718 3.766325 4.457515 4.878977 4.881451 5.446460 2.440188 1.461984 0.000000 7.956100 8.641199 1.477777 2.723924 6.161159 6.648769 7.316506 6.896617 7.812291 4.870206 3.717660 2.438131 0.000000 2.979696 2.926864 6.232495 6.194654 2.115161 1.101983 2.614625 2.181972 3.303429 3.355002 4.017843 5.458710 7.672095 0.000000 2.945443 3.844439 4.683681 5.111389 2.123179 1.104707 3.371823 2.180789 4.025558 2.673381 2.735682 4.154828 6.144955 1.774444 0.000000 4.719518 2.963124 6.917550 6.073473 2.113518 2.627064 1.104194 3.274418 2.170419 3.342380 4.568760 5.775406 8.200276 2.365356 3.622101 0.000000 5.765005 3.793577 6.167380 4.831006 2.115399 3.384728 1.109379 3.990496 2.141770 2.635204 3.991430 4.854626 7.259479 3.620747 4.211989 1.779555 0.000000 2.432525 5.706253 4.690522 5.131088 2.777649 2.206855 3.938239 1.099173 5.248896 3.063654 3.010288 4.224523 6.070193 3.111107 2.553237 3.988988 4.277021 0.000000 2.430127 5.126904 6.283547 6.267216 2.803299 2.207715 3.338214 1.100323 4.734714 3.719805 4.254274 5.562921 7.661959 2.533982 3.110728 2.904284 3.735062 1.808729 0.000000 6.972471 2.427210 7.644586 6.284443 3.475710 4.433866 2.190019 5.534801 1.101215 4.179229 5.489815 6.355421 8.715391 4.141292 5.067258 2.541030 2.447491 6.106035 5.377906 0.000000 6.651426 2.427557 6.114033 4.827985 2.763458 3.870443 2.200519 5.172042 1.100137 3.007421 4.143373 4.872396 7.133626 3.905150 4.176365 3.099597 2.580360 5.533011 5.356133 1.812320 0.000000 5.932793 4.580757 3.964582 2.515828 2.100861 3.455920 2.588443 4.174463 3.170609 1.098843 2.112854 2.584072 4.957229 4.193646 3.728319 3.607634 2.368976 3.977590 4.468281 3.928930 2.755421 0.000000 4.197329 5.490779 2.480499 3.371514 2.848132 2.798237 4.298493 3.154452 5.059792 2.187323 1.092411 2.191255 3.956625 3.829562 2.255828 4.907135 4.687714 2.619850 4.088493 6.104683 4.820704 3.119099 0.000000 8.304967 9.107099 2.132666 2.704596 6.414256 7.019836 7.480486 7.123040 8.085980 5.092773 4.076019 2.732720 1.103652 8.075202 6.666448 8.354280 7.266949 6.226939 7.771501 8.916835 7.443896 5.037505 4.450866 0.000000 8.594647 8.566763 2.132034 2.705629 6.404482 7.012234 7.452394 7.468954 7.739684 5.084072 4.070631 2.730485 1.103624 7.970757 6.484280 8.414750 7.396586 6.742796 8.231713 8.607183 6.940727 5.031339 4.445271 1.794609 0.000000 8.192164 9.347705 2.055780 3.793376 6.893330 7.191431 8.141395 7.352420 8.664991 5.679295 4.413551 3.322700 1.099546 8.214315 6.584061 8.971453 8.161594 6.492923 8.186739 9.613559 8.016827 5.900580 4.405374 1.816099 1.816022 0.000000 0.5287188 0.2953081 0.2071632 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 30691 LenC2= 5542 LenP2D= 17687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.39D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1436.89578011841 -1436.87058151818 0.025198600237 -1437.02958318422 -0.159001666046 -1437.00134800096 0.028235183258 -1437.10893024451 -0.107582243550 -1437.11398128428 -0.005051039769 -1437.11457124035 -0.000589956070 -1437.11484147098 -0.000270230623 -1437.11484953553 -0.000008064555 -1437.11507055553 -0.000221020000 -1437.11507053572 0.000000019808 -1437.11507058707 -0.000000051345 -1437.11507075509 -0.000000168018 -1437.11507078114 -0.000000026057 -1437.11507078178 -0.000000000638 -1437.11507078181 -0.000000000032 -1437.11507078182 -0.000000000013 -1437.11507078180 0.000000000024 -1437.11507078 18 1.432659554476e+03 -5.346265378555e+03 1.500278080684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57585621e-01 4.58267482e-01 -7.32120695e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012599513 -0.029037335 0.021611169 0.023954579 -0.004888712 0.031144592 0.005081185 -0.018427534 0.014405805 -0.017225216 0.053714492 -0.042416534 0.010119323 0.008177520 0.001916753 -0.002203958 0.005685505 0.001676133 -0.004535378 -0.006144425 -0.011367298 -0.013916456 0.014607870 -0.021294976 -0.016981021 0.016980541 -0.024315582 0.015562560 0.002914442 -0.007962422 -0.009516641 -0.003006120 0.004978259 0.019615256 -0.034947365 0.028482817 -0.001335888 -0.004112431 0.003257854 -0.007298865 -0.000876853 -0.005325616 0.002401830 -0.000519596 -0.006482063 -0.005559847 0.005101119 0.002328404 -0.000510411 -0.000748798 0.006407889 0.004205502 0.002504698 0.001834805 -0.000131095 0.002415144 0.002967248 -0.000444972 -0.003288677 0.000723290 0.002064568 -0.003831566 -0.003638095 0.000033649 -0.005451336 0.003516944 0.001728273 -0.002849373 0.001231209 -0.005431144 0.001036551 -0.004766991 -0.005125661 0.005203651 0.000490106 -0.007149682 -0.000211413 0.000596299 0.053714492 0.013605378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1437.13023999744 -1437.13027098619 -0.000030988757 -1437.13027057866 0.000000407537 -1437.13027116254 -0.000000583882 -1437.13027120147 -0.000000038932 -1437.13027121445 -0.000000012981 -1437.13027121480 -0.000000000345 -1437.13027121488 -0.000000000085 -1437.13027121493 -0.000000000045 -1437.13027121 9 1.432070689587e+03 -5.315350623535e+03 1.485204475043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704811 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22404 0.97398 1.01233 1.08272 0.92732 1.80089 1.79133 1.79513 0.22787 0.22862 0.22830 0.89527 0.77345 0.82221 0.93321 0.76513 0.82369 0.74383 1.22404 0.97398 1.01236 1.08310 0.92694 1.79778 1.80206 1.78750 0.22811 0.22764 0.22889 0.85567 0.91099 0.72529 0.87812 0.96880 0.67591 1.13242 0.85927 0.95189 0.89829 0.97592 1.20784 1.22555 0.17190 0.42485 0.44032 1.13252 0.85920 0.97242 0.85603 1.27454 1.04998 1.05607 0.44021 0.30455 0.34526 1.15913 0.83119 0.81655 0.68557 0.95629 1.02664 1.10492 0.02577 0.19898 0.26665 1.17433 0.81424 0.73615 0.63041 0.96152 0.79642 0.88104 0.21603 0.02211 0.14094 1.17432 0.81426 0.73579 0.62015 0.89109 0.85811 0.89028 0.16322 0.09066 0.15136 1.17447 0.81410 0.73536 0.77167 0.95587 0.77157 0.85488 0.27333 0.07866 0.15146 1.17448 0.81411 0.73706 0.76067 0.91086 0.91447 0.75740 0.22308 0.13121 0.11193 1.17444 0.81425 0.77130 0.41242 0.84893 0.88669 0.84355 -0.02740 0.15715 0.17820 1.17423 0.81421 0.73955 0.51802 0.87385 0.90595 0.88476 0.05513 0.19351 0.23090 1.17463 0.81397 0.80304 0.23971 0.88329 0.79261 0.76955 0.05859 0.10382 0.13112 1.17436 0.81433 0.75079 0.66701 0.69289 0.96352 0.97316 0.07330 0.19340 0.20151 0.51067 0.22385 0.51050 0.23216 0.51147 0.23685 0.50972 0.24827 0.51029 0.19206 0.51089 0.22630 0.50863 0.22357 0.50881 0.20716 0.50999 0.22477 0.51033 0.23061 0.51030 0.25334 0.51025 0.25290 0.51362 0.25829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N C C C C C C C C H H H H H H H H H H H H H -0.049338 -0.051011 -0.288250 -0.290786 -0.071695 -0.373175 -0.389246 -0.581381 -0.535273 -0.059526 -0.390110 0.229664 -0.504266 0.265476 0.257348 0.251680 0.242008 0.297650 0.262812 0.267796 0.284034 0.265237 0.259057 0.236360 0.236847 0.228088 0.00000 6.87959003e-01 4.68024532e-01 -9.49289859e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7486 1.1896 -2.4129 3.2085 -88.8289 -99.6998 -93.1002 8.5764 -13.1743 -0.3304 5.0474 -5.8235 0.7761 8.5764 -13.1743 -0.3304 -211.7578 80.7635 -47.8941 -53.9823 4.4999 -27.0425 -37.7962 9.9948 -33.6787 -17.6865 -3720.6089 -2161.9061 -425.4453 39.8784 -297.5237 98.0449 75.9354 -163.0749 71.8077 -1109.6337 -754.7132 -416.9066 19.4364 -119.7000 2.2181 0 -1437.1302712 7.936E-9 2.976E-5 3.7526322,-4.3296182,0.5769861,6.3763309,-9.7947852,-0.2456607 C01 [X(C8H13Cl2N1O2)] 0.687959 0.4680245 -0.9492899 @ -0.000006399 0.000009218 -0.000008183 -0.000008853 0.000003725 -0.000011701 -0.000056683 -0.000044020 0.000025014 -0.000032585 0.000095188 -0.000073927 0.000004861 -0.000026364 0.000085328 0.000002283 0.000073300 0.000011794 0.000001063 -0.000031556 -0.000087177 0.000013331 -0.000043675 -0.000000108 0.000034526 0.000027172 0.000035957 0.000012556 -0.000006696 -0.000000331 -0.000013032 0.000009747 0.000009921 0.000088142 -0.000073141 0.000054148 0.000018280 0.000013049 0.000003988 0.000005659 0.000012416 -0.000006353 -0.000014309 0.000012801 -0.000023984 -0.000010640 0.000004136 0.000016722 -0.000006673 -0.000010765 -0.000008193 -0.000002280 -0.000006174 0.000004807 -0.000000182 -0.000000398 0.000004775 -0.000004533 -0.000003560 -0.000003069 -0.000005360 -0.000010039 -0.000016564 -0.000009215 -0.000000105 -0.000000815 -0.000008672 -0.000001522 -0.000010306 -0.000002309 -0.000005437 -0.000001271 -0.000002201 0.000003651 -0.000005898 0.000003224 -0.000000950 0.000005426 212.99709999999988 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000250265 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.99709999999988 0 1 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22539.inp" -scrdir="/scratch/" chk=000250265-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 000250265 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 35 35 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000047 0.040962 0.008788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.477238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.9452342283 172 388 172 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877258 0.000000 6.515613 7.400305 0.000000 7.276548 6.725284 2.342218 0.000000 4.143981 3.342546 4.837822 4.271440 0.000000 2.798199 3.553840 5.203761 5.259031 1.477556 0.000000 5.074609 2.833314 6.097431 5.083856 1.474553 2.550025 0.000000 1.887015 4.952677 5.468391 5.741783 2.478136 1.540026 3.447676 0.000000 6.148857 1.889834 6.679675 5.518892 2.531904 3.487966 1.534844 4.714835 0.000000 4.914246 4.282860 3.637257 2.894993 1.380672 2.491209 2.463045 3.242029 3.244608 0.000000 4.902266 5.262561 2.358314 2.446362 2.479904 3.001320 3.784551 3.512354 4.499645 1.378288 0.000000 6.248473 6.387702 1.411025 1.263718 3.766325 4.457515 4.878977 4.881451 5.446460 2.440188 1.461984 0.000000 7.956101 8.641199 1.477776 2.723924 6.161160 6.648769 7.316505 6.896616 7.812291 4.870206 3.717660 2.438130 0.000000 2.979695 2.926865 6.232495 6.194654 2.115161 1.101983 2.614625 2.181972 3.303430 3.355001 4.017843 5.458711 7.672095 0.000000 2.945442 3.844438 4.683680 5.111389 2.123179 1.104707 3.371823 2.180789 4.025558 2.673380 2.735682 4.154828 6.144955 1.774444 0.000000 4.719518 2.963123 6.917550 6.073472 2.113517 2.627064 1.104193 3.274419 2.170419 3.342380 4.568760 5.775406 8.200276 2.365356 3.622101 0.000000 5.765005 3.793576 6.167380 4.831006 2.115398 3.384728 1.109379 3.990497 2.141770 2.635203 3.991430 4.854626 7.259479 3.620747 4.211989 1.779555 0.000000 2.432525 5.706253 4.690523 5.131088 2.777649 2.206855 3.938239 1.099173 5.248896 3.063654 3.010288 4.224523 6.070193 3.111107 2.553237 3.988988 4.277021 0.000000 2.430126 5.126904 6.283548 6.267216 2.803300 2.207715 3.338214 1.100324 4.734714 3.719804 4.254274 5.562921 7.661959 2.533982 3.110728 2.904285 3.735062 1.808729 0.000000 6.972471 2.427210 7.644586 6.284442 3.475709 4.433866 2.190019 5.534801 1.101215 4.179229 5.489815 6.355421 8.715390 4.141292 5.067258 2.541029 2.447491 6.106035 5.377907 0.000000 6.651425 2.427557 6.114033 4.827985 2.763458 3.870443 2.200519 5.172042 1.100136 3.007421 4.143373 4.872396 7.133626 3.905150 4.176365 3.099596 2.580361 5.533011 5.356133 1.812320 0.000000 5.932794 4.580756 3.964582 2.515828 2.100861 3.455920 2.588443 4.174464 3.170608 1.098843 2.112854 2.584072 4.957229 4.193646 3.728319 3.607634 2.368976 3.977590 4.468281 3.928930 2.755421 0.000000 4.197330 5.490778 2.480499 3.371514 2.848132 2.798237 4.298492 3.154451 5.059791 2.187323 1.092411 2.191256 3.956625 3.829562 2.255827 4.907135 4.687714 2.619850 4.088493 6.104683 4.820704 3.119099 0.000000 8.304968 9.107098 2.132666 2.704596 6.414257 7.019836 7.480486 7.123039 8.085980 5.092773 4.076019 2.732720 1.103652 8.075202 6.666447 8.354279 7.266949 6.226939 7.771501 8.916834 7.443896 5.037505 4.450866 0.000000 8.594648 8.566763 2.132034 2.705630 6.404483 7.012234 7.452394 7.468954 7.739684 5.084073 4.070632 2.730485 1.103625 7.970757 6.484279 8.414750 7.396586 6.742796 8.231714 8.607182 6.940727 5.031339 4.445271 1.794609 0.000000 8.192164 9.347704 2.055779 3.793376 6.893330 7.191430 8.141394 7.352419 8.664990 5.679295 4.413551 3.322700 1.099545 8.214314 6.584061 8.971453 8.161593 6.492923 8.186738 9.613558 8.016826 5.900579 4.405374 1.816099 1.816022 0.000000 C8H13Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.99709999999988 AuxInfo=1/0/N:13,11,8,9,10,6,7,12,1,2,5,4,3/E:(3,4)(6,7)(9,10)/CRV:2.3,5.3,8.3,12.1/rA:26ClClOO1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s5;s10;s3s4s11;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5287189 0.2953081 0.2071632 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= 6328 NPrTT= 30691 LenC2= 5542 LenP2D= 17687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.39D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -1436.91164272450 -1436.84329819070 0.068344533801 -1437.02698235820 -0.183684167502 -1436.99154163026 0.035440727941 -1437.11352038324 -0.121978752979 -1437.12869898215 -0.015178598913 -1437.12971717964 -0.001018197482 -1437.13014054317 -0.000423363530 -1437.13015792095 -0.000017377787 -1437.13026023785 -0.000102316896 -1437.13025975229 0.000000485561 -1437.13026055754 -0.000000805252 -1437.13026063663 -0.000000079087 -1437.13026070810 -0.000000071474 -1437.13026071095 -0.000000002854 -1437.13026071117 -0.000000000215 -1437.13026071116 0.000000000006 -1437.13026071114 0.000000000018 -1437.13026071 18 1.432070678618e+03 -5.315350549146e+03 1.485204375589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.23D-15 1.23D-09 XBig12= 3.46D+02 1.59D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.23D-15 1.23D-09 XBig12= 1.06D+02 2.42D+00. 78 vectors produced by pass 2 Test12= 8.23D-15 1.23D-09 XBig12= 3.17D-01 6.20D-02. 78 vectors produced by pass 3 Test12= 8.23D-15 1.23D-09 XBig12= 1.99D-04 2.00D-03. 50 vectors produced by pass 4 Test12= 8.23D-15 1.23D-09 XBig12= 3.04D-08 2.46D-05. 4 vectors produced by pass 5 Test12= 8.23D-15 1.23D-09 XBig12= 2.11D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.23D-09 XBig12= 5.06D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.576 3.896 117.647 2.761 -16.429 92.312 285.169 8.163 191.894 5.004 -50.861 164.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1034.900S 2018-02-10T17:58:17.000+01:00 -100.70482 -100.69613 -18.78962 -18.73736 -14.06020 -10.01103 -9.97932 -9.97742 -9.96798 -9.96069 -9.96044 -9.93798 -9.90320 -9.18348 -9.17474 -7.00923 -7.00055 -6.99573 -6.99532 -6.98690 -6.98663 -0.98517 -0.90781 -0.90358 -0.79168 -0.78039 -0.72589 -0.70963 -0.67354 -0.64078 -0.59895 -0.59394 -0.53362 -0.50203 -0.49130 -0.46412 -0.44607 -0.43505 -0.42665 -0.41766 -0.40707 -0.39886 -0.39320 -0.38460 -0.36959 -0.35977 -0.35552 -0.34849 -0.34302 -0.34029 -0.30075 -0.29120 -0.27161 -0.26946 -0.26297 -0.26050 -0.23885 -0.21338 -0.19393 -0.06577 -0.04627 -0.03518 0.03560 0.05492 0.06238 0.06474 0.07472 0.08949 0.09124 0.10036 0.10663 0.12138 0.13139 0.13745 0.14929 0.16228 0.17072 0.17734 0.18326 0.18635 0.19626 0.21006 0.21354 0.22546 0.23508 0.24234 0.25362 0.26030 0.26661 0.27379 0.28468 0.29778 0.31211 0.31863 0.32090 0.33508 0.34426 0.35533 0.38224 0.38792 0.40341 0.40435 0.42094 0.44087 0.44353 0.46947 0.48274 0.49688 0.53839 0.56427 0.58377 0.60854 0.62916 0.66726 0.69533 0.70105 0.70303 0.71669 0.73595 0.75023 0.75493 0.77071 0.81161 0.81416 0.84236 0.84739 0.85387 0.86028 0.88348 0.90403 0.91956 0.94174 0.97832 0.98907 1.05139 1.05284 1.07387 1.07597 1.08517 1.09121 1.10249 1.13573 1.14118 1.16141 1.21678 1.28360 1.35985 1.36691 1.48538 1.66111 1.75673 5.88926 5.89783 5.89877 5.90098 5.91235 5.92408 8.63340 8.66071 22.32550 22.44699 22.47334 22.51940 22.52205 22.56302 22.60034 22.70493 31.48691 41.52239 41.56985 217.50559 217.53522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N C C C C C C C C H H H H H H H H H H H H H -0.049310 -0.050975 -0.288224 -0.290747 -0.071754 -0.372781 -0.389065 -0.581545 -0.535389 -0.059583 -0.390179 0.229586 -0.504282 0.265390 0.257270 0.251618 0.241979 0.297670 0.262825 0.267803 0.284044 0.265255 0.259060 0.236382 0.236862 0.228091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O N C C C C C C C C -0.049310 -0.050975 -0.288224 -0.290747 -0.071754 0.149879 0.104532 -0.021049 0.016458 0.205672 -0.131120 0.229586 0.197052 0.00000 6.17387078e-01 -5.46503526e-01 9.55926448e-01 1.76575725e+02 3.89621678e+00 1.17646895e+02 2.76086607e+00 -1.64287395e+01 9.23124695e+01 -9.7664 -4.4879 0.0028 0.0030 0.0030 5.2834 27.7216 33.7415 48.6495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6376 33.7225 48.6439 55.9087 78.1841 93.0059 95.6745 108.5678 136.0200 191.6215 217.8622 230.7218 247.8096 282.2000 301.8474 362.6808 367.5760 470.0582 491.9236 554.3629 608.8851 670.4542 683.8914 691.1012 778.7906 806.2363 827.7572 891.0972 908.2101 957.3049 975.8894 998.8130 1004.9901 1033.7250 1045.5458 1112.8211 1112.9697 1131.0693 1147.5239 1155.7612 1209.3019 1224.2001 1259.4081 1279.5095 1294.4348 1304.4167 1345.2483 1355.2441 1361.4618 1407.3838 1429.2396 1438.0151 1450.7862 1453.3850 1460.1518 1465.2520 1491.8525 1605.0924 1652.5400 2980.1647 2997.7685 3024.2298 3052.1402 3062.1243 3065.9654 3094.6498 3095.7349 3113.0505 3140.0021 3140.3678 3148.1283 3175.3698 9.0963 9.3790 6.9704 7.7161 3.0969 2.2796 1.3387 3.0001 3.8481 4.8322 4.6318 4.1193 3.3378 3.8902 3.7780 2.8261 3.3833 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