Gaussian 09 GINC-KIMIK2035 CBGUSER 000252567 EM64L-G09RevD.01 15-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 223.01179999999988 0 1 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20644.inp" -scrdir="/scratch/" chk=000252567.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 000252567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 12 12 12 13 13 14 14 8 11 10 12 10 6 7 10 8 15 9 16 11 11 17 13 18 19 14 20 21 22 1.7105 1.7114 1.3795 1.4627 1.2088 1.4039 1.4034 1.4852 1.396 1.0966 1.3969 1.0952 1.4028 1.3979 1.0917 1.4962 1.107 1.1091 1.3301 1.0929 1.0817 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 7 5 5 8 5 5 9 1 1 6 7 7 11 3 3 4 2 2 8 3 3 3 13 13 18 12 12 14 13 13 21 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 7 10 10 8 15 15 9 16 16 6 11 11 11 17 17 4 5 5 8 9 9 13 18 19 18 19 19 14 20 20 21 22 22 117.6326 120.7279 117.7768 121.4952 118.9691 120.2082 120.8227 120.0236 119.6206 120.3558 119.7293 119.9649 120.3058 119.333 120.4859 120.1812 121.8176 110.0983 128.0792 119.7324 119.627 120.6407 108.4025 101.8083 109.6905 113.2052 112.6269 110.5085 122.8913 114.4717 122.6369 122.9663 124.1956 112.8375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 7 7 10 10 6 6 10 10 6 6 7 7 5 5 15 15 5 5 16 16 1 1 6 6 7 7 17 17 3 3 18 18 19 19 12 12 20 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 10 10 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 4 5 13 18 19 8 15 8 15 9 16 9 16 3 4 3 4 1 11 1 11 11 17 11 17 2 9 2 9 2 8 2 8 14 20 14 20 14 20 21 22 21 22 2.6323 -178.1176 98.0687 -142.341 -25.2783 -0.0078 179.9751 -179.9607 0.0222 0.0178 179.9937 179.9689 -0.0552 -178.6794 0.5111 1.3681 -179.4414 179.9966 -0.0049 0.0139 -179.9877 -0.0148 179.9815 -179.9905 0.0058 -0.0001 -179.9938 -179.9985 0.0078 -179.9916 0.0022 0.0121 -179.9942 174.2142 -5.6785 62.0487 -117.844 -64.2264 115.881 179.9236 0.2112 -0.1924 -179.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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 22 22 22 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= 29236 LenC2= 5067 LenP2D= 16611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00264 0.00955 0.01630 0.01721 0.02042 0.02056 0.02074 0.02087 0.02088 0.02096 0.02106 0.02115 0.02124 0.02618 0.03183 0.05668 0.06399 0.06713 0.12021 0.13909 0.14084 0.15474 0.15673 0.15890 0.16001 0.16007 0.18886 0.20017 0.21756 0.22974 0.24257 0.24638 0.24958 0.25070 0.25207 0.25941 0.27357 0.29088 0.32593 0.32841 0.33018 0.33911 0.34197 0.34299 0.34577 0.34664 0.35437 0.35833 0.36081 0.37028 0.41745 0.42974 0.44672 0.45321 0.45728 0.47345 0.51265 0.59277 0.93546 RFO step: Lambda=-4.76576958D-09. 1 2 0.00022509 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.41886 3.41340 2.63777 2.84659 2.37403 2.67755 2.67948 2.82192 2.65599 2.06759 2.66068 2.06430 2.67193 2.66846 2.06655 2.84691 2.08018 2.08855 2.56215 2.07449 2.07000 2.07386 2.02381 2.09507 2.05240 2.13572 2.09170 2.08187 2.10962 2.09238 2.08680 2.10400 2.07291 2.11439 2.09589 2.09351 2.10904 2.08064 2.15393 1.94953 2.17971 2.11564 2.06972 2.09783 1.93682 1.81037 1.87720 1.95741 1.94115 1.93526 2.15573 2.02226 2.10498 2.12110 2.12481 2.03726 0.00906 -3.13816 1.47960 -2.69841 -0.64723 -0.00186 3.13955 -3.14071 0.00069 0.00137 -3.13884 3.14009 -0.00012 -3.11438 0.02148 0.03002 -3.11730 -3.14093 0.00102 0.00086 -3.14038 -0.00006 -3.14103 3.14014 -0.00083 -0.00017 -3.14094 3.14106 0.00029 -3.14156 -0.00077 -0.00058 3.14020 2.00493 -1.15918 -0.01082 3.10826 -2.18922 0.92985 3.11197 -0.02165 -0.00608 -3.13969 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00013 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00008 0.00003 -0.00006 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00004 0.00000 -0.00004 0.00005 0.00006 0.00036 0.00032 0.00035 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00010 -0.00009 -0.00010 -0.00008 -0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00005 -0.00013 -0.00011 -0.00006 -0.00003 0.00001 0.00005 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 -0.00011 0.00004 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00008 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00004 0.00006 0.00010 0.00008 0.00001 0.00004 -0.00003 0.00004 0.00004 0.00002 -0.00019 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00008 0.00008 -0.00007 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00004 0.00039 0.00035 0.00035 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00005 0.00002 -0.00009 -0.00011 -0.00012 -0.00013 0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00009 -0.00002 -0.00014 -0.00007 0.00000 0.00007 0.00009 0.00006 0.00002 -0.00001 3.41890 3.41344 2.63779 2.84640 2.37400 2.67755 2.67947 2.82191 2.65599 2.06758 2.66069 2.06430 2.67191 2.66845 2.06654 2.84697 2.08019 2.08856 2.56214 2.07449 2.07000 2.07387 2.02389 2.09507 2.05238 2.13572 2.09168 2.08188 2.10962 2.09238 2.08680 2.10401 2.07290 2.11439 2.09589 2.09350 2.10904 2.08064 2.15393 1.94952 2.17973 2.11564 2.06971 2.09784 1.93681 1.81045 1.87728 1.95734 1.94114 1.93520 2.15572 2.02228 2.10497 2.12112 2.12482 2.03723 0.00904 -3.13820 1.47999 -2.69806 -0.64687 -0.00186 3.13958 -3.14074 0.00070 0.00140 -3.13885 3.14014 -0.00010 -3.11447 0.02137 0.02990 -3.11744 -3.14090 0.00101 0.00085 -3.14042 -0.00009 -3.14106 3.14014 -0.00083 -0.00017 -3.14097 3.14110 0.00030 -3.14158 -0.00076 -0.00060 3.14023 2.00485 -1.15920 -0.01095 3.10819 -2.18922 0.92992 3.11205 -0.02159 -0.00606 -3.13970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.000725 0.000225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.800925e-09 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 1 2 3 3 4 5 5 5 6 6 7 7 8 9 9 12 12 12 13 13 14 14 8 11 10 12 10 6 7 10 8 15 9 16 11 11 17 13 18 19 14 20 21 22 1.8092 1.8063 1.3958 1.5063 1.2563 1.4169 1.4179 1.4933 1.4055 1.0941 1.408 1.0924 1.4139 1.4121 1.0936 1.5065 1.1008 1.1052 1.3558 1.0978 1.0954 1.0974 -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 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 10 6 6 7 5 5 8 5 5 9 1 1 6 7 7 11 3 3 4 2 2 8 3 3 3 13 13 18 12 12 14 13 13 21 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 12 7 10 10 8 15 15 9 16 16 6 11 11 11 17 17 4 5 5 8 9 9 13 18 19 18 19 19 14 20 20 21 22 22 115.956 120.0386 117.5936 122.3676 119.8453 119.2824 120.8723 119.8846 119.5649 120.5505 118.769 121.1455 120.0855 119.9492 120.8391 119.2117 123.4111 111.6997 124.8883 121.2173 118.586 120.1967 110.9715 103.7267 107.5557 112.1515 111.2196 110.882 123.5141 115.8669 120.6064 121.5299 121.7425 116.7261 -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 12 12 10 10 10 7 7 10 10 6 6 10 10 6 6 7 7 5 5 15 15 5 5 16 16 1 1 6 6 7 7 17 17 3 3 18 18 19 19 12 12 20 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 10 10 12 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 4 5 13 18 19 8 15 8 15 9 16 9 16 3 4 3 4 1 11 1 11 11 17 11 17 2 9 2 9 2 8 2 8 14 20 14 20 14 20 21 22 21 0.5192 -179.8033 84.7748 -154.6077 -37.0833 -0.1063 179.8828 -179.9494 0.0396 0.0787 -179.8424 179.9141 -0.007 -178.4408 1.2309 1.72 -178.6083 -179.9619 0.0586 0.0492 -179.9303 -0.0035 -179.9676 179.9169 -0.0473 -0.0097 -179.9624 179.9693 0.0166 -179.9982 -0.0443 -0.0334 179.9205 114.8743 -66.4161 -0.6197 178.0899 -125.4332 53.2765 178.3025 -1.2403 -0.3485 -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 0 223.01179999999988 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.105912 0.000000 6.312758 6.607810 0.000000 5.413754 6.774466 2.263309 0.000000 3.989305 4.495296 2.348783 2.425197 0.000000 2.691212 3.997645 3.642682 2.899625 1.403945 0.000000 4.507610 3.986758 2.694350 3.660483 1.403365 2.440070 0.000000 1.710477 2.697812 4.760290 4.292593 2.412099 1.395959 2.797166 0.000000 4.003159 2.692322 4.091103 4.844975 2.425360 2.819659 1.396863 2.433269 0.000000 5.161064 5.980026 1.379480 1.208831 1.485182 2.473919 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97454 1.00953 1.09180 0.91784 1.79332 1.79575 1.79983 0.22742 0.22739 0.22754 0.81100 0.84041 0.88672 0.71582 0.77122 0.89580 0.74382 1.22403 0.97453 1.00959 1.09192 0.91802 1.78523 1.80150 1.80212 0.22806 0.22691 0.22734 0.70831 0.91379 0.91583 0.55304 0.88081 0.94161 1.13232 0.85934 0.94406 0.89456 1.01076 1.19908 1.23606 0.19771 0.38234 0.44201 1.13244 0.85922 0.97199 0.83900 1.27166 1.09055 1.05132 0.39751 0.23402 0.36589 1.17430 0.81390 0.75557 0.44217 0.89171 0.91797 0.82241 -0.05488 -0.20417 0.17294 1.17435 0.81396 0.75180 0.54776 0.89869 0.94652 0.77975 0.03628 0.20071 0.19313 1.17437 0.81400 0.75466 0.55811 0.93735 0.91309 0.77050 0.09405 0.10610 0.21274 1.17431 0.81390 0.74570 0.62412 0.89044 0.87902 0.84841 0.00829 -0.08067 0.20566 1.17435 0.81406 0.75333 0.50252 0.90958 0.92927 0.79162 -0.04707 0.16039 0.19791 1.17451 0.81384 0.80646 0.18320 0.90142 0.83837 0.75604 0.08950 0.11519 0.14604 1.17435 0.81390 0.75178 0.60678 0.82761 0.92283 0.85611 -0.00830 -0.02748 0.21187 1.17438 0.81414 0.75137 0.63769 0.68094 0.98301 0.94447 0.03939 0.17369 0.14282 1.17446 0.81417 0.76746 0.41520 0.94986 0.78547 0.86117 0.01376 0.18915 0.06882 1.17439 0.81430 0.75335 0.56842 0.94132 0.79722 0.90439 0.10519 0.26026 0.24889 0.50469 0.20237 0.50886 0.20765 0.51183 0.22566 0.51080 0.25014 0.50327 0.24297 0.51286 0.24787 0.51799 0.25414 0.51923 0.25951 -1.9087 2.1397 -1.0701 3.0605 -90.9304 -95.7350 -93.5660 -1.2541 1.3786 0.6386 2.4801 -2.3245 -0.1555 -1.2541 1.3786 0.6386 -224.7127 11.4750 -46.6199 -28.0251 3.6779 -27.9616 -57.2149 0.0945 -19.3683 -10.5299 -5521.7410 -794.7304 -306.9388 -7.6617 -221.6247 -11.8464 65.6526 -234.9377 82.0544 -1138.2946 -993.5676 -182.0937 60.0812 -80.3780 -17.0499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.01179999999988 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285840 0.000000 6.454141 6.788726 0.000000 5.423871 6.891088 2.336197 0.000000 4.100221 4.625455 2.391590 2.440128 0.000000 2.774192 4.117466 3.690642 2.877097 1.416898 0.000000 4.635202 4.092680 2.770510 3.713516 1.417918 2.455501 0.000000 1.809185 2.812341 4.833801 4.281829 2.442359 1.405490 2.826155 0.000000 4.126699 2.774444 4.178378 4.884552 2.445873 2.828728 1.407971 2.449821 0.000000 5.254390 6.118141 1.395848 1.256280 1.493294 2.489504 2.550976 3.788077 3.831495 0.000000 2.813976 1.806294 5.029081 5.111285 2.819420 2.442742 2.441618 1.413927 1.412087 4.311882 0.000000 7.715278 8.282867 1.506349 2.763892 3.783618 4.946684 4.276021 6.200498 5.683943 2.461309 6.509771 0.000000 8.259026 8.913237 2.482558 3.306020 4.490875 5.560065 5.006542 6.812267 6.372184 3.207693 7.160058 1.506518 0.000000 9.455485 9.853057 3.521615 4.656738 5.622981 6.768469 5.914743 7.950107 7.241340 4.454269 8.156978 2.522591 1.355830 0.000000 2.910410 4.991721 4.038258 2.541335 2.172832 1.094119 3.441737 2.179597 3.922755 2.669382 3.440340 5.056200 5.592418 6.878994 0.000000 5.727449 4.951392 2.415121 4.027942 2.175381 3.441911 1.092382 3.918486 2.176982 2.773847 3.435588 3.831651 4.581436 5.314660 4.337592 0.000000 4.981250 2.880168 4.835210 5.854428 3.443478 3.922158 2.181027 3.434644 1.093569 4.727556 2.167291 6.310943 6.989716 7.716660 5.016233 2.523823 0.000000 8.462133 8.716379 2.065854 3.758610 4.430197 5.697781 4.643876 6.861755 6.020262 3.286444 6.999191 1.100785 2.175295 2.672514 5.925237 3.987613 6.498037 0.000000 7.657644 8.587110 2.120123 2.430228 4.003015 4.960967 4.752943 6.293798 6.134364 2.565374 6.792069 1.105214 2.167114 3.277133 4.869070 4.492823 6.866665 1.816735 0.000000 7.805750 8.775060 2.866341 2.922554 4.381802 5.233241 5.116779 6.512619 6.422088 3.114993 7.025207 2.217602 1.097773 2.135176 5.114262 4.906144 7.146915 3.129009 2.551597 0.000000 9.994144 10.460166 4.433788 5.318939 6.342684 7.399836 6.663048 8.560358 7.935924 5.219091 8.798379 3.523372 2.142777 1.095398 7.458945 6.114571 8.409265 3.765335 4.192181 2.487609 0.000000 10.046639 10.187013 3.797485 5.307760 6.059921 7.315069 6.164886 8.449943 7.481325 4.952598 8.523755 2.783884 2.146690 1.097442 7.523936 5.410767 7.842020 2.473098 3.603225 3.120574 1.866960 0.000000 1.2655597 0.2137319 0.1895392 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= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 29236 LenC2= 5056 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.43D-04 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= 163 163 163 164 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1455.25080716264 -1455.23399863476 0.016808527877 -1455.43126402720 -0.197265392443 -1455.35884062404 0.072423403160 -1455.52272824507 -0.163887621025 -1455.53017872215 -0.007450477086 -1455.53168525119 -0.001506529038 -1455.53185038595 -0.000165134757 -1455.53185551733 -0.000005131377 -1455.53185760665 -0.000002089326 -1455.53185725257 0.000000354082 -1455.53185776948 -0.000000516911 -1455.53185791806 -0.000000148580 -1455.53185795593 -0.000000037867 -1455.53185795907 -0.000000003140 -1455.53185795921 -0.000000000140 -1455.53185795918 0.000000000025 -1455.53185795917 0.000000000011 -1455.53185796 18 1.451322163086e+03 -5.447726051900e+03 1.534913872388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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. -7.50947457e-01 8.41813099e-01 -4.21026003e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.033052975 -0.032818199 0.017611758 0.044191616 0.019429287 0.002577812 0.003775070 0.016254773 -0.007368628 -0.013943848 -0.066027214 0.020237652 -0.006689560 -0.007605762 0.001328135 -0.002106393 -0.005232424 0.001371399 -0.006458385 0.011072861 -0.004874727 -0.024987675 0.014123593 -0.009827670 -0.003996815 0.006259509 -0.002907007 0.018552315 0.048553189 -0.013667684 -0.025397365 -0.006375411 -0.003074347 0.001941130 -0.001344542 -0.013501192 0.012730622 -0.000310855 -0.001036344 -0.022408662 0.002938409 0.008520882 -0.000289106 0.001678658 -0.000598615 0.001387881 -0.001879338 0.000849471 0.001436376 0.000990256 -0.000026373 -0.005673150 -0.003230022 0.002167967 -0.000278771 0.002613919 -0.000031014 -0.000514538 0.001915440 0.003712937 -0.001162157 0.004958647 0.009590498 -0.003161558 -0.005964775 -0.011054911 0.066027214 0.015720783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.55191672155 -1455.55203505622 -0.000118334670 -1455.55203319099 0.000001865232 -1455.55212491591 -0.000091724919 -1455.55212507294 -0.000000157032 -1455.55212496776 0.000000105175 -1455.55212515842 -0.000000190651 -1455.55212519077 -0.000000032350 -1455.55212519231 -0.000000001547 -1455.55212519236 -0.000000000045 -1455.55212519238 -0.000000000026 -1455.55212519 11 1.450388176861e+03 -5.408201356400e+03 1.515768745113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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. (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 -100.724407 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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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97488 1.00985 1.09382 0.92242 1.79290 1.79556 1.79878 0.22790 0.22782 0.22791 0.80009 0.83288 0.86983 0.75591 0.80997 0.89391 0.74384 1.22400 0.97486 1.00990 1.09405 0.92151 1.78430 1.80041 1.80254 0.22862 0.22735 0.22754 0.68997 0.89554 0.91840 0.59787 0.89193 0.95992 1.13242 0.85924 0.95107 0.90873 0.99538 1.19332 1.21873 0.20493 0.38251 0.43237 1.13253 0.85915 0.97476 0.86121 1.28016 1.04740 1.04772 0.42831 0.25128 0.36938 1.17434 0.81391 0.75519 0.46221 0.88454 0.90330 0.82503 -0.06285 -0.15491 0.14578 1.17438 0.81396 0.75397 0.55501 0.88994 0.93534 0.78823 0.02080 0.20380 0.19406 1.17439 0.81401 0.75552 0.56323 0.93069 0.89655 0.78055 0.10238 0.10899 0.20920 1.17444 0.81394 0.74109 0.67315 0.86346 0.85774 0.82988 0.00408 -0.07319 0.18162 1.17438 0.81408 0.75481 0.51312 0.90008 0.91876 0.79792 -0.05077 0.16933 0.19306 1.17460 0.81387 0.80477 0.22973 0.88216 0.82249 0.74956 0.06520 0.10221 0.14891 1.17448 0.81394 0.74746 0.65645 0.79311 0.89617 0.84975 0.00393 -0.03766 0.18732 1.17443 0.81412 0.75128 0.65966 0.68469 0.96822 0.93391 0.05324 0.19372 0.13323 1.17448 0.81422 0.76595 0.42671 0.85234 0.83191 0.89522 0.09603 0.12564 0.04861 1.17449 0.81429 0.76003 0.57987 0.85804 0.81077 0.92962 0.17529 0.19638 0.24643 0.50405 0.19737 0.50970 0.20911 0.50996 0.22656 0.51383 0.26223 0.50683 0.24943 0.51247 0.23328 0.51196 0.26294 0.51227 0.26878 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 Cl Cl O O C C C C C C C C C C H H H H H H H H -0.002279 0.007424 -0.278711 -0.251901 0.253459 -0.329493 -0.335517 -0.066201 -0.184767 0.206501 -0.084953 -0.366505 -0.031092 -0.545198 0.298582 0.281188 0.263481 0.223943 0.243740 0.254253 0.225098 0.218947 0.00000 -1.10913944e+00 8.52367506e-01 -5.40248702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8192 2.1665 -1.3732 3.8114 -92.0488 -95.5218 -93.3806 -2.6845 0.1718 -1.0885 1.6016 -1.8714 0.2698 -2.6845 0.1718 -1.0885 -233.2152 3.8597 -50.2072 -36.9438 16.2418 -25.8879 -62.9153 -3.9252 -25.5411 -4.7906 -5762.8024 -832.2978 -370.4587 -198.6859 -264.5267 -82.5802 89.1283 -249.2576 105.5800 -1116.1434 -996.2243 -195.4285 33.1671 -73.4829 -32.2663 0 -1455.5521252 7.927E-9 1.06E-5 1.1907575,-1.391326,0.2005685,-1.9958362,0.1277198,-0.8092765 C01 [X(C10H8Cl2O2)] -1.1091394 0.8523675 -0.5402487 @ 0.000006933 -0.000000383 -0.000000339 0.000005852 0.000007066 -0.000004036 -0.000043972 -0.000013979 0.000001091 0.000003703 0.000008808 -0.000005480 -0.000002747 0.000004299 -0.000003426 0.000003414 -0.000001701 0.000002090 -0.000002333 -0.000000447 -0.000000600 -0.000003752 0.000016137 -0.000008211 0.000003246 0.000003664 -0.000002941 0.000009280 -0.000010121 0.000007396 -0.000012330 -0.000006432 -0.000000050 0.000057040 0.000010827 -0.000003791 -0.000014623 0.000002431 0.000015520 0.000006813 -0.000007072 0.000001329 0.000002283 0.000002117 -0.000001608 -0.000002128 -0.000000404 -0.000000620 -0.000003108 0.000001372 -0.000002790 -0.000007133 -0.000005635 0.000000884 -0.000003119 -0.000003264 -0.000001413 0.000000193 -0.000002078 0.000000641 0.000000361 -0.000001455 0.000002040 -0.000003873 -0.000003749 0.000004314 223.01179999999988 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000252567 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.01179999999988 0 1 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-656.inp" -scrdir="/scratch/" chk=000252567-Freq.chk nprocshared=4 mem=3GB #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 000252567 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000033 0.065064 0.024204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.525589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.4922953421 172 392 172 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 22 22 22 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 0 223.01179999999988 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.285840 0.000000 6.454141 6.788726 0.000000 5.423872 6.891089 2.336198 0.000000 4.100221 4.625455 2.391590 2.440128 0.000000 2.774192 4.117466 3.690642 2.877097 1.416898 0.000000 4.635202 4.092680 2.770510 3.713517 1.417918 2.455501 0.000000 1.809186 2.812341 4.833801 4.281830 2.442359 1.405490 2.826155 0.000000 4.126699 2.774443 4.178379 4.884553 2.445872 2.828729 1.407972 2.449821 0.000000 5.254390 6.118141 1.395848 1.256281 1.493294 2.489504 2.550976 3.788077 3.831495 0.000000 2.813976 1.806295 5.029081 5.111286 2.819420 2.442742 2.441617 1.413927 1.412086 4.311881 0.000000 7.715277 8.282867 1.506349 2.763892 3.783618 4.946684 4.276020 6.200498 5.683943 2.461308 6.509770 0.000000 8.259026 8.913237 2.482558 3.306021 4.490875 5.560065 5.006542 6.812266 6.372184 3.207693 7.160058 1.506518 0.000000 9.455485 9.853056 3.521615 4.656738 5.622981 6.768469 5.914742 7.950106 7.241340 4.454269 8.156977 2.522591 1.355830 0.000000 2.910410 4.991721 4.038259 2.541335 2.172833 1.094119 3.441737 2.179597 3.922755 2.669383 3.440341 5.056200 5.592418 6.878994 0.000000 5.727449 4.951393 2.415121 4.027942 2.175381 3.441911 1.092382 3.918486 2.176982 2.773847 3.435588 3.831650 4.581435 5.314659 4.337593 0.000000 4.981250 2.880168 4.835211 5.854429 3.443478 3.922158 2.181027 3.434643 1.093568 4.727556 2.167290 6.310943 6.989716 7.716660 5.016233 2.523823 0.000000 8.462133 8.716379 2.065853 3.758610 4.430197 5.697781 4.643876 6.861755 6.020263 3.286444 6.999191 1.100785 2.175294 2.672513 5.925238 3.987612 6.498037 0.000000 7.657644 8.587110 2.120123 2.430228 4.003015 4.960966 4.752943 6.293798 6.134364 2.565374 6.792068 1.105214 2.167115 3.277134 4.869070 4.492822 6.866665 1.816735 0.000000 7.805750 8.775060 2.866341 2.922554 4.381803 5.233242 5.116779 6.512619 6.422089 3.114993 7.025207 2.217602 1.097774 2.135176 5.114262 4.906144 7.146916 3.129009 2.551598 0.000000 9.994145 10.460166 4.433788 5.318939 6.342684 7.399836 6.663048 8.560358 7.935924 5.219091 8.798379 3.523372 2.142777 1.095398 7.458945 6.114570 8.409266 3.765335 4.192182 2.487609 0.000000 10.046639 10.187013 3.797485 5.307760 6.059920 7.315069 6.164885 8.449942 7.481325 4.952598 8.523754 2.783884 2.146689 1.097442 7.523936 5.410766 7.842020 2.473098 3.603225 3.120574 1.866959 0.000000 C10H8Cl2O2 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 0 223.01179999999988 AuxInfo=1/0/N:14,13,7,9,12,6,5,11,8,10,2,1,4,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:22ClClOO1C3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;;;s5;s5;s1s6;s7;s3s4s5;s2s8s9;s3;s12;s13;s6;s7;s9;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2655597 0.2137319 0.1895392 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= 29236 LenC2= 5056 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.43D-04 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= 163 163 163 163 164 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1455.29334232107 -1454.61596981394 0.677372507128 -1455.20723896999 -0.591269156053 -1455.53085526125 -0.323616291256 -1455.52940264036 0.001452620893 -1455.52864042956 0.000762210799 -1455.55101581187 -0.022375382309 -1455.55202558745 -0.001009775581 -1455.55205147437 -0.000025886921 -1455.55205653880 -0.000005064428 -1455.55212574198 -0.000069203185 -1455.55212512423 0.000000617754 -1455.55212583789 -0.000000713662 -1455.55212594672 -0.000000108829 -1455.55212604118 -0.000000094463 -1455.55212604280 -0.000000001622 -1455.55212604292 -0.000000000112 -1455.55212604293 -0.000000000016 -1455.55212604290 0.000000000029 -1455.55212604 19 1.450388236152e+03 -5.408201634008e+03 1.515768976471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280436. 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.66D-15 1.45D-09 XBig12= 4.14D+02 9.82D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.66D-15 1.45D-09 XBig12= 1.17D+02 2.67D+00. 66 vectors produced by pass 2 Test12= 9.66D-15 1.45D-09 XBig12= 7.39D-01 1.27D-01. 66 vectors produced by pass 3 Test12= 9.66D-15 1.45D-09 XBig12= 1.83D-03 5.14D-03. 54 vectors produced by pass 4 Test12= 9.66D-15 1.45D-09 XBig12= 3.81D-07 5.51D-05. 11 vectors produced by pass 5 Test12= 9.66D-15 1.45D-09 XBig12= 2.18D-11 3.39D-07. 2 vectors produced by pass 6 Test12= 9.66D-15 1.45D-09 XBig12= 3.53D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.718 -8.659 130.772 -1.033 1.806 67.331 359.871 -16.174 287.215 -8.771 4.908 101.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.200S 2018-02-15T23:41:20.000+01:00 -100.72440 -100.72044 -18.81887 -18.77231 -10.04339 -9.99725 -9.99406 -9.96976 -9.95176 -9.94462 -9.94437 -9.94033 -9.92362 -9.91496 -9.20332 -9.19934 -7.02941 -7.02553 -7.01540 -7.01455 -7.01128 -7.01061 -1.01851 -0.94136 -0.84881 -0.79403 -0.78663 -0.73643 -0.70948 -0.69493 -0.64974 -0.59226 -0.58068 -0.54085 -0.51227 -0.48895 -0.45932 -0.45304 -0.43866 -0.42732 -0.41952 -0.41020 -0.40655 -0.39512 -0.37891 -0.36799 -0.35451 -0.34970 -0.33634 -0.31971 -0.31289 -0.30570 -0.29459 -0.27540 -0.27089 -0.25122 -0.25040 -0.24235 -0.23862 -0.10490 -0.07016 -0.05684 -0.05172 -0.01669 0.00343 0.05491 0.08089 0.09430 0.10399 0.10719 0.11329 0.13346 0.13738 0.14425 0.16119 0.16807 0.17652 0.19739 0.20131 0.21220 0.23907 0.24327 0.24854 0.25566 0.27555 0.28275 0.28652 0.29401 0.30308 0.31172 0.32274 0.32597 0.33850 0.34091 0.34457 0.35085 0.36498 0.37303 0.37603 0.38121 0.38736 0.40102 0.41221 0.42856 0.44980 0.46653 0.48198 0.49450 0.50347 0.50645 0.53050 0.53490 0.55773 0.58976 0.60560 0.61680 0.64172 0.65446 0.67018 0.69629 0.70403 0.70935 0.72253 0.73706 0.77515 0.80186 0.82479 0.84597 0.86262 0.89598 0.90702 0.92037 0.93526 0.94424 0.96030 1.01243 1.03719 1.06292 1.08616 1.09010 1.14409 1.15761 1.18170 1.22996 1.24529 1.29616 1.32307 1.41919 1.67900 1.74726 5.84007 5.84215 5.87656 5.88088 5.90476 5.94153 8.73116 8.89151 22.22077 22.36286 22.44689 22.53310 22.54543 22.56819 22.63112 22.66756 22.67163 22.74979 41.50629 41.54321 217.62676 217.80448 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 Cl Cl O O C C C C C C C C C C H H H H H H H H -0.002318 0.007466 -0.278705 -0.251913 0.253405 -0.329556 -0.335478 -0.066125 -0.184810 0.206550 -0.084966 -0.366593 -0.031018 -0.545226 0.298616 0.281174 0.263505 0.223959 0.243751 0.254240 0.225097 0.218944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O O C C C C C C C C C C -0.002318 0.007466 -0.278705 -0.251913 0.253405 -0.030940 -0.054304 -0.066125 0.078695 0.206550 -0.084966 0.101117 0.223222 -0.101185 0.00000 1.12557903e+00 -9.85559281e-01 -1.01738593e-01 2.18718218e+02 -8.65871660e+00 1.30771896e+02 -1.03279635e+00 1.80560528e+00 6.73305799e+01 -7.4975 -2.2341 0.0006 0.0015 0.0018 5.8600 22.0511 36.6425 60.7117 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 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