Gaussian 09 GINC-KIMIK2064 CBGUSER 000100989 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.4641999999999 0 1 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20541.inp" -scrdir="/scratch/" chk=000100989.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 8 8 8 8 9 10 12 13 13 14 14 16 16 16 9 10 15 7 11 11 12 9 10 11 12 17 18 13 14 16 15 19 15 20 21 22 23 1.7258 1.7258 1.7211 1.3969 1.3948 1.2229 1.2297 1.3794 1.3794 1.51 1.5154 1.0954 1.0954 1.395 1.395 1.5075 1.3947 1.088 1.3948 1.088 1.0927 1.0928 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 9 11 11 11 12 12 17 1 1 7 2 2 7 4 4 5 6 6 8 9 9 15 10 10 15 3 3 13 12 12 12 21 21 22 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 9 10 10 12 17 18 17 18 18 7 13 13 7 14 14 5 8 8 8 16 16 15 19 19 15 20 20 13 14 14 21 22 23 22 23 23 112.9766 118.864 118.8752 122.2608 116.5692 107.8008 107.7458 107.364 107.356 109.9224 122.2449 118.8871 118.868 122.2376 118.8994 118.863 126.2979 107.8189 125.8788 123.2628 120.7366 115.9942 120.0015 120.0793 119.9192 120.0063 120.0772 119.9165 119.9981 120.0015 120.0004 109.58 109.5938 109.7432 110.2262 108.9159 108.7643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 4 4 10 10 4 4 9 9 12 12 17 17 18 18 11 11 17 17 18 18 1 1 7 7 2 2 7 7 6 6 6 8 8 8 9 9 19 19 10 10 20 20 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 9 10 5 8 1 13 1 13 2 14 2 14 4 5 4 5 4 5 6 16 6 16 6 16 15 19 15 19 15 20 15 20 21 22 23 21 22 23 3 14 3 14 3 13 3 13 90.0027 -89.9819 -0.7383 179.993 0.0023 -179.9833 179.9863 0.0007 -0.0068 179.9729 -179.9909 -0.0112 -179.9015 0.8259 59.3662 -119.9063 -59.2221 121.5054 0.1589 179.247 121.1229 -59.789 -120.7275 58.3606 -179.984 0.0085 0.002 179.9945 179.9992 -0.0006 0.0188 -179.981 117.3145 -121.6136 -2.2382 -61.7984 59.2735 178.6489 179.9881 0.0057 -0.0044 -179.9868 -179.9986 -0.0163 0.0011 179.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6321 LenP2D= 19931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 74 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00120 0.00213 0.00262 0.01796 0.02049 0.02116 0.02154 0.02161 0.02202 0.02234 0.02325 0.02393 0.02527 0.02933 0.04011 0.04669 0.05849 0.06784 0.07174 0.09398 0.11189 0.13421 0.14446 0.14923 0.15345 0.15986 0.16067 0.16272 0.17481 0.19072 0.20473 0.22918 0.23340 0.23717 0.24398 0.24979 0.25167 0.25585 0.26437 0.27046 0.28982 0.30919 0.32270 0.32786 0.32964 0.34037 0.34316 0.34448 0.34683 0.35043 0.35087 0.35753 0.39169 0.42476 0.42748 0.44966 0.46450 0.47837 0.50217 0.53459 0.81185 0.89963 RFO step: Lambda=-6.98634925D-08. 1 2 3 0.00191165 0.00000157 0.00000000 0.00000087 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.41495 3.41501 3.42833 2.67090 2.70480 2.34741 2.36804 2.67089 2.66946 2.85946 2.94537 2.07650 2.09040 2.65974 2.66023 2.86617 2.66143 2.06379 2.66124 2.06381 2.08662 2.09377 2.07932 2.05988 2.11545 2.09858 2.06678 1.95318 1.92746 1.87610 1.89888 1.88378 1.92399 2.08111 2.07971 2.12233 2.07914 2.08060 2.12344 2.14368 1.90763 2.23167 2.08950 2.15634 2.03686 2.05868 2.10678 2.11773 2.05773 2.10756 2.11789 2.07284 2.07295 2.13740 1.93734 1.90629 1.92449 1.86210 1.93287 1.89922 1.45265 -1.76403 0.03043 -3.09110 -0.06928 3.06429 -3.13711 -0.00354 0.08169 -3.06272 -3.13293 0.00585 1.98552 -1.13471 -0.13270 3.03025 -2.23224 0.93071 -2.00512 1.16886 0.12950 -2.97970 2.21721 -0.89199 3.13322 -0.00576 -0.00035 -3.13934 3.13465 -0.00452 -0.00413 3.13988 2.36622 -1.86856 0.21762 -0.80912 1.23928 -2.95773 -3.13909 0.00217 -0.00012 3.14113 3.14128 0.00002 -0.00275 3.13918 -0.00002 -0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00002 0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 -0.00004 0.00004 -0.00013 0.00000 0.00001 0.00002 0.00004 0.00005 -0.00003 0.00002 0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 0.00013 -0.00021 0.00016 0.00005 0.00025 -0.00015 0.00011 0.00003 -0.00006 -0.00019 -0.00003 0.00008 -0.00005 -0.00002 0.00006 -0.00004 -0.00001 -0.00007 0.00008 -0.00002 -0.00012 0.00014 0.00005 -0.00006 0.00001 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00008 0.00011 -0.00004 -0.00002 -0.00004 -0.00008 0.00244 0.00248 -0.00077 -0.00093 -0.00004 0.00004 -0.00008 0.00000 -0.00011 -0.00005 -0.00008 -0.00002 0.00138 0.00121 0.00127 0.00110 0.00152 0.00135 -0.00017 -0.00019 -0.00017 -0.00019 -0.00041 -0.00043 0.00008 0.00011 0.00000 0.00003 0.00011 -0.00003 0.00004 -0.00009 0.00029 0.00038 0.00032 0.00032 0.00040 0.00034 0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 0.00010 0.00009 -0.00013 -0.00014 0.00013 0.00007 0.00008 -0.00008 -0.00005 0.00007 0.00006 0.00012 0.00007 -0.00003 0.00001 0.00004 0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00005 0.00004 0.00002 0.00029 -0.00003 -0.00008 0.00011 -0.00029 0.00016 -0.00004 0.00019 -0.00002 0.00000 0.00001 0.00008 -0.00009 -0.00003 0.00015 -0.00012 -0.00001 -0.00016 0.00017 0.00002 -0.00007 0.00006 0.00004 -0.00005 0.00001 0.00005 -0.00007 0.00003 -0.00003 0.00002 0.00001 -0.00016 0.00043 -0.00002 -0.00014 -0.00008 -0.00001 -0.00212 -0.00219 0.00057 0.00062 0.00011 -0.00005 0.00019 0.00002 0.00024 0.00011 0.00017 0.00004 0.00070 0.00075 0.00054 0.00060 0.00048 0.00053 0.00111 0.00072 0.00125 0.00086 0.00134 0.00095 -0.00025 -0.00015 -0.00009 0.00002 -0.00017 -0.00029 -0.00004 -0.00016 0.00037 0.00036 0.00060 0.00078 0.00077 0.00100 0.00011 0.00009 0.00000 -0.00001 -0.00005 -0.00003 0.00007 0.00009 -0.00020 -0.00014 0.00009 0.00010 -0.00005 -0.00007 -0.00004 0.00010 0.00010 0.00018 0.00004 -0.00001 0.00004 0.00006 0.00007 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00004 0.00007 0.00003 0.00042 -0.00024 0.00008 0.00015 -0.00004 0.00001 0.00007 0.00022 -0.00008 -0.00019 -0.00001 0.00016 -0.00015 -0.00005 0.00021 -0.00016 -0.00002 -0.00023 0.00025 0.00000 -0.00019 0.00020 0.00009 -0.00011 0.00002 0.00009 -0.00011 0.00003 -0.00001 0.00003 -0.00002 -0.00009 0.00053 -0.00006 -0.00016 -0.00012 -0.00009 0.00032 0.00029 -0.00020 -0.00032 0.00008 -0.00001 0.00011 0.00002 0.00013 0.00006 0.00009 0.00002 0.00208 0.00196 0.00182 0.00170 0.00200 0.00188 0.00094 0.00053 0.00108 0.00067 0.00093 0.00052 -0.00018 -0.00004 -0.00009 0.00005 -0.00006 -0.00032 0.00000 -0.00025 0.00066 0.00074 0.00092 0.00109 0.00117 0.00135 0.00012 0.00012 -0.00002 -0.00002 -0.00008 -0.00008 0.00018 0.00018 3.41475 3.41486 3.42842 2.67100 2.70474 2.34734 2.36800 2.67098 2.66956 2.85963 2.94541 2.07649 2.09044 2.65980 2.66030 2.86613 2.66140 2.06380 2.66127 2.06384 2.08666 2.09384 2.07935 2.06030 2.11522 2.09866 2.06694 1.95313 1.92747 1.87617 1.89910 1.88370 1.92380 2.08110 2.07987 2.12219 2.07909 2.08082 2.12328 2.14367 1.90739 2.23193 2.08950 2.15615 2.03706 2.05876 2.10667 2.11775 2.05781 2.10745 2.11792 2.07283 2.07298 2.13738 1.93725 1.90682 1.92442 1.86194 1.93275 1.89912 1.45298 -1.76374 0.03023 -3.09142 -0.06920 3.06428 -3.13700 -0.00352 0.08182 -3.06265 -3.13284 0.00587 1.98761 -1.13275 -0.13088 3.03195 -2.23024 0.93259 -2.00419 1.16939 0.13058 -2.97903 2.21814 -0.89147 3.13304 -0.00580 -0.00044 -3.13929 3.13459 -0.00484 -0.00412 3.13964 2.36689 -1.86782 0.21853 -0.80803 1.24045 -2.95639 -3.13897 0.00229 -0.00014 3.14111 3.14120 -0.00005 -0.00257 3.13936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000018 0.006454 0.001912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.072635e-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 1 2 3 4 4 5 6 7 7 8 8 8 8 9 10 12 13 13 14 14 16 16 16 9 10 15 7 11 11 12 9 10 11 12 17 18 13 14 16 15 19 15 20 21 22 23 1.8071 1.8071 1.8142 1.4134 1.4313 1.2422 1.2531 1.4134 1.4126 1.5132 1.5586 1.0988 1.1062 1.4075 1.4077 1.5167 1.4084 1.0921 1.4083 1.0921 1.1042 1.108 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 9 11 11 11 12 12 17 1 1 7 2 2 7 4 4 5 6 6 8 9 9 15 10 10 15 3 3 13 12 12 12 21 21 22 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 11 9 10 10 12 17 18 17 18 18 7 13 13 7 14 14 5 8 8 8 16 16 15 19 19 15 20 20 13 14 14 21 22 23 22 23 23 118.0224 121.2064 120.2398 118.418 111.9087 110.4353 107.4927 108.7979 107.9325 110.2364 119.239 119.1587 121.6006 119.126 119.2099 121.6639 122.8241 109.2989 127.8655 119.7194 123.5493 116.7032 117.9535 120.7094 121.337 117.8991 120.7545 121.3462 118.7648 118.7711 122.464 111.0014 109.2224 110.2649 106.6904 110.7453 108.8171 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 7 7 4 4 10 10 4 4 9 9 12 12 17 17 18 18 11 11 17 17 18 18 1 1 7 7 2 2 7 7 6 6 6 8 8 8 9 9 19 19 10 10 20 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 9 10 5 8 1 13 1 13 2 14 2 14 4 5 4 5 4 5 6 16 6 16 6 16 15 19 15 19 15 20 15 20 21 22 23 21 22 23 3 14 3 14 3 13 3 83.231 -101.0717 1.7434 -177.1071 -3.9693 175.571 -179.743 -0.2027 4.6803 -175.4807 -179.5038 0.3352 113.7621 -65.0143 -7.603 173.6206 -127.8979 53.3257 -114.8852 66.9708 7.4199 -170.7241 127.0366 -51.1074 179.5204 -0.3302 -0.0202 -179.8708 179.6024 -0.259 -0.2365 179.9022 135.5746 -107.0606 12.4686 -46.3594 71.0053 -169.4655 -179.8567 0.1241 -0.0071 179.9737 179.9821 0.0013 -0.1574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.4641999999999 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.438006 0.000000 5.384080 5.384357 0.000000 2.983891 2.983970 5.876411 0.000000 3.754819 3.772683 6.248416 2.336765 0.000000 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-0.20182 0.68046 -0.52767 -0.74078 1.61280 0.04798 1.45291 0.02109 -0.25299 0.90413 0.03625 0.10010 -0.01372 -0.21354 0.00862 0.11619 -0.01614 -0.00090 -0.01818 0.00088 0.00225 -0.02047 0.00013 0.02540 0.00121 -0.01203 0.00000 -0.00405 -0.02409 -0.07814 0.02386 0.01378 -0.00045 -0.13804 0.03508 0.00416 0.00021 0.00107 -0.02412 -0.00493 0.00565 -0.00213 0.00000 -0.00100 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97470 1.00938 1.09375 0.92070 1.79970 1.78653 1.80216 0.22703 0.22810 0.22721 0.89052 0.72347 0.91758 0.85908 0.59452 0.93449 0.74383 1.22402 0.97469 1.00939 1.09374 0.92069 1.79965 1.78657 1.80217 0.22703 0.22809 0.22721 0.88993 0.72398 0.91767 0.85822 0.59526 0.93467 0.74382 1.22404 0.97447 1.00980 1.09103 0.92252 1.78472 1.80382 1.80019 0.22818 0.22668 0.22754 0.70106 0.94325 0.89087 0.55490 0.94351 0.90436 1.13233 0.85927 0.94727 0.90537 0.99026 1.29286 1.16899 0.14562 0.46687 0.35321 1.13255 0.85907 0.98398 0.84524 1.31468 0.99101 1.07244 0.39398 0.34703 0.19442 1.13253 0.85914 0.98112 0.85251 1.37071 0.92378 1.08245 0.42707 0.33276 0.19340 1.17426 0.81386 0.76652 0.20822 0.78157 0.94952 0.86853 -0.01489 -0.36550 0.14396 1.17414 0.81410 0.72758 0.65985 0.86642 0.94616 0.92610 0.08783 0.21045 0.17053 1.17429 0.81389 0.74405 0.66731 0.92332 0.83963 0.86030 0.08462 -0.04913 0.23181 1.17429 0.81389 0.74409 0.66696 0.92305 0.83978 0.86053 0.08475 -0.04895 0.23201 1.17460 0.81395 0.80571 0.23708 0.88055 0.72879 0.84700 0.06836 0.16083 0.06373 1.17462 0.81395 0.79466 0.31498 0.93093 0.66366 0.87159 0.03240 0.15861 0.01770 1.17431 0.81403 0.74963 0.50618 0.89407 0.94295 0.80645 0.02760 0.10877 0.18306 1.17431 0.81403 0.74962 0.50610 0.89393 0.94306 0.80653 0.02682 0.10926 0.18321 1.17434 0.81401 0.75156 0.61978 0.81116 0.96280 0.83342 -0.03673 0.02359 0.21301 1.17416 0.81426 0.73005 0.69965 0.88834 0.92782 0.94325 0.15632 0.20002 0.22573 0.50471 0.22899 0.50473 0.22975 0.50998 0.20931 0.51001 0.20928 0.50886 0.25683 0.50925 0.25861 0.50751 0.22806 -0.5741 0.0238 -3.9014 3.9435 -98.9714 -106.7949 -121.4234 -0.0593 13.6748 0.0396 10.0918 2.2684 -12.3602 -0.0593 13.6748 0.0396 -179.7249 -0.1052 3.3431 -33.4557 0.0834 -41.6213 -21.4458 -0.0796 5.0534 -0.0018 -5586.7644 -1392.2171 -483.5820 -0.6585 46.3028 -0.0663 -0.3154 -81.7874 -0.1664 -1140.5354 -1133.1722 -317.0136 -0.3074 -19.1973 0.4187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.4641999999999 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556846 0.000000 5.548696 5.549948 0.000000 3.052145 3.027352 6.033639 0.000000 3.623871 4.071897 6.648856 2.349311 0.000000 4.569864 6.788599 9.615490 4.024843 4.234746 0.000000 2.785397 2.783222 4.622736 1.413377 2.776400 5.238892 0.000000 4.385915 4.626821 8.302310 2.402061 2.477939 2.436420 3.727158 0.000000 1.807115 4.092930 4.084062 2.462782 3.358925 5.545830 1.413373 4.545820 0.000000 4.093803 1.807144 4.083883 2.450337 3.582716 6.463864 1.412619 4.651725 2.427642 0.000000 3.457446 3.723568 6.880864 1.431316 1.242196 3.460219 2.438682 1.513159 3.261847 3.391567 0.000000 4.388192 6.079474 9.100505 3.476158 3.165182 1.253114 4.681070 1.558623 5.119079 5.828472 2.545381 0.000000 2.779417 4.630608 2.780984 3.755112 4.464861 6.929415 2.462389 5.913498 1.407474 2.823490 4.559918 6.499241 0.000000 4.631671 2.780370 2.780989 3.747350 4.640236 7.696517 2.462718 5.997495 2.824580 1.407735 4.656351 7.081675 2.468992 0.000000 4.081167 4.081345 1.814196 4.219820 4.977769 7.864420 2.808542 6.498506 2.413058 2.412506 5.098926 7.336010 1.408367 1.408266 0.000000 4.914111 6.841715 9.537354 4.421824 3.233902 2.443661 5.414825 2.618077 5.711659 6.525417 3.191449 1.516713 6.989962 7.681589 7.852680 0.000000 4.612400 4.529295 8.426408 2.396638 3.331784 2.538130 3.809857 1.098836 4.708609 4.673957 2.158278 2.177268 6.077162 6.050231 6.613706 3.525652 0.000000 5.361070 4.769586 8.898640 3.172590 2.764284 3.166143 4.415716 1.106193 5.363993 5.117932 2.125930 2.171331 6.672389 6.473899 7.117558 2.795224 1.808865 0.000000 2.916580 5.722714 2.924244 4.637696 5.192142 7.396171 3.451486 6.663454 2.177990 3.915598 5.353751 7.050839 1.092108 3.458875 2.185412 7.454191 6.858720 7.475703 0.000000 5.723791 2.918873 2.924467 4.626540 5.455908 8.632823 3.451835 6.794377 3.916700 2.178714 5.497807 7.980203 3.458963 1.092121 2.185428 8.572030 6.816498 7.160009 4.362675 0.000000 4.496416 6.397904 8.767068 4.135212 2.477534 3.236811 4.906405 2.801283 5.138954 5.960227 2.827407 2.172574 6.321074 7.017745 7.143986 1.104190 3.838149 2.970995 6.778472 7.896209 0.000000 5.938759 7.155721 10.298815 5.051500 3.745632 3.074411 6.111966 2.958243 6.574623 7.089217 3.735502 2.152807 7.850916 8.295233 8.601879 1.107975 3.857372 2.713121 8.385452 9.108994 1.774704 0.000000 5.144285 7.804784 10.095575 5.205638 4.113992 2.600188 6.134897 3.546976 6.227017 7.340731 4.094930 2.160374 7.468205 8.435763 8.460913 1.100329 4.329690 3.838764 7.796219 9.378473 1.814023 1.795771 0.000000 0.6407585 0.2085410 0.1699125 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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6348 LenP2D= 20009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.05D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1989.67826683769 -1989.19323908533 0.485027752356 -1989.72164354319 -0.528404457857 -1990.02546525098 -0.303821707792 -1990.03452403842 -0.009058787441 -1990.05368229036 -0.019158251936 -1990.05660478124 -0.002922490879 -1990.05694835785 -0.000343576612 -1990.05698053262 -0.000032174773 -1990.05698234357 -0.000001810947 -1990.05716500444 -0.000182660873 -1990.05716481961 0.000000184831 -1990.05716517035 -0.000000350742 -1990.05716553816 -0.000000367804 -1990.05716555903 -0.000000020879 -1990.05716556087 -0.000000001831 -1990.05716556111 -0.000000000248 -1990.05716556104 0.000000000075 -1990.05716556 18 1.984597728770e+03 -7.512113638062e+03 2.133994855632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25886946e-01 9.35976451e-03 -1.53494490e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.019219561 -0.030006234 -0.006551197 -0.019296956 0.029989319 -0.006484477 0.039190486 0.000043601 0.014075780 0.000460692 0.000542850 -0.013027710 0.020086252 0.000342017 0.018002944 0.000925388 -0.000507935 0.037351051 -0.018637423 -0.000126189 -0.012167587 0.002479508 0.000097305 -0.000247008 0.029159516 0.010513250 0.009074088 0.029166417 -0.010499334 0.009049040 -0.039943124 -0.001462388 -0.000128412 -0.004897852 0.001740409 -0.009985506 0.009200899 -0.013935424 0.002726453 0.009191120 0.013918402 0.002760759 -0.030666865 0.000000950 -0.010985475 -0.001254898 -0.001498417 0.000426921 0.000171094 -0.001575077 -0.010744204 -0.000179382 0.001495787 -0.010787125 0.001322255 -0.003758279 0.000514824 0.001341075 0.003803559 0.000522627 -0.002952595 0.004652182 -0.008250135 -0.003119763 -0.003944861 -0.008843977 -0.002526282 0.000174510 0.003698327 0.039943124 0.013776193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1990.08547087034 -1990.08562189039 -0.000151020047 -1990.08561573666 0.000006153730 -1990.08562384879 -0.000008112128 -1990.08583027444 -0.000206425654 -1990.08583017233 0.000000102109 -1990.08583031731 -0.000000144977 -1990.08583079008 -0.000000472776 -1990.08583087502 -0.000000084939 -1990.08583087814 -0.000000003120 -1990.08583087826 -0.000000000116 -1990.08583087828 -0.000000000025 -1990.08583087831 -0.000000000026 -1990.08583088 13 1.983443202739e+03 -7.470354512935e+03 2.113668105435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V -100.733926 -100.733803 -100.729053 -18.845038 -18.796802 -18.780052 -10.067012 -10.018852 -10.015422 -10.006937 -10.006821 -10.003480 -9.957473 -9.957323 -9.942956 -9.911267 -9.212712 -9.212566 -9.207996 -7.038969 -7.038816 -7.034058 -7.024622 -7.024414 -7.023993 -7.023910 -7.019894 -7.019480 -1.048122 -0.978331 -0.976342 -0.859953 -0.822684 -0.817145 -0.768152 -0.746059 -0.706045 -0.705347 -0.676093 -0.607214 -0.591143 -0.557086 -0.508279 -0.491800 -0.480043 -0.471861 -0.452006 -0.441053 -0.434683 -0.425724 -0.414718 -0.409334 -0.395573 -0.390951 -0.388282 -0.373991 -0.363681 -0.362184 -0.350539 -0.341049 -0.333522 -0.329070 -0.302403 -0.299037 -0.295214 -0.288976 -0.286845 -0.266098 -0.251314 -0.243964 -0.223119 -0.096123 -0.083094 -0.079812 -0.076923 -0.070052 -0.020826 -0.016803 0.041975 0.057981 0.092063 0.105268 0.109828 0.114704 0.122181 0.131946 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0.25663 0.21898 -0.00268 0.00837 0.04013 -0.02909 0.22888 -0.26775 -0.10126 -0.16779 -0.03747 0.00127 -0.23752 0.00628 -0.09101 0.11372 -0.04346 0.04931 -0.23260 -0.00905 -0.15476 -1.05254 0.07706 0.38600 -0.29558 0.56582 -0.82086 0.16566 0.30627 0.36028 -0.18539 -0.03960 -0.79006 2.06671 0.25991 0.87439 -0.15134 0.22465 0.05607 -0.06910 -0.73632 0.11950 -0.09375 -0.23717 0.19229 -0.00184 -0.00029 -0.00255 0.00612 0.00022 0.00859 -0.00593 -0.00448 -0.00964 0.00965 0.00597 0.00483 -0.00681 -0.05918 -0.03260 -0.00739 0.00388 -0.10466 0.06654 0.05913 0.01179 0.00056 -0.02079 -0.01419 0.01705 0.00184 0.00093 0.00107 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97502 1.00961 1.09521 0.92691 1.79400 1.79217 1.80090 0.22775 0.22820 0.22736 0.81449 0.78807 0.90097 0.77904 0.75320 0.91023 0.74385 1.22400 0.97490 1.00985 1.09449 0.92529 1.80229 1.79328 1.79159 0.22712 0.22805 0.22828 0.91996 0.80294 0.78032 0.93187 0.77253 0.74633 0.74384 1.22401 0.97476 1.01017 1.09209 0.92773 1.78472 1.80315 1.79944 0.22866 0.22731 0.22766 0.69470 0.92813 0.88019 0.61087 0.96557 0.89795 1.13239 0.85925 0.95149 0.90358 0.97368 1.24685 1.20482 0.16089 0.43584 0.40288 1.13255 0.85911 0.98028 0.85148 1.29500 1.03011 1.04824 0.42573 0.32728 0.24013 1.13258 0.85911 0.98293 0.85884 1.11226 1.05517 1.19010 0.38162 0.22970 0.37902 1.17433 0.81399 0.76386 0.25551 0.78929 0.90366 0.86711 -0.02547 -0.13024 -0.03459 1.17421 0.81413 0.72932 0.70039 0.86427 0.93180 0.91459 0.10198 0.17863 0.16826 1.17445 0.81391 0.74402 0.69502 0.86574 0.81297 0.87083 0.05873 0.07046 0.11702 1.17445 0.81391 0.74371 0.70588 0.92589 0.81831 0.80532 0.06106 0.07548 0.11898 1.17471 0.81393 0.81148 0.25838 0.83715 0.74438 0.83158 0.06189 0.13426 0.07537 1.17474 0.81395 0.80028 0.34511 0.75835 0.82555 0.83458 0.10371 0.04360 0.07206 1.17434 0.81407 0.75156 0.51977 0.87344 0.87868 0.87700 0.00967 0.14283 0.18979 1.17434 0.81407 0.75176 0.51627 0.90172 0.88212 0.84542 0.09243 0.15086 0.09836 1.17448 0.81401 0.75013 0.65352 0.78104 0.89891 0.85920 -0.01551 0.07713 0.09833 1.17418 0.81433 0.72741 0.70716 0.92159 0.93884 0.88541 0.19698 0.22597 0.15837 0.50391 0.20498 0.50041 0.25325 0.50531 0.20691 0.50532 0.20700 0.50061 0.21901 0.50102 0.26112 0.50530 0.23790 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 Cl Cl Cl O O O C C C C C C C C C C H H H H H H H 0.009033 0.003078 -0.020935 -0.271674 -0.189899 -0.181328 0.622547 -0.577587 -0.223140 -0.242988 0.256849 0.228075 -0.231165 -0.227352 -0.091241 -0.750230 0.291110 0.246338 0.287783 0.287676 0.280384 0.237865 0.256800 0.00000 5.54271339e-03 7.32442583e-01 5.63487140e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0141 1.8617 0.1432 1.8672 -105.7635 -118.6278 -113.2803 -9.9519 -1.8439 -7.8513 6.7937 -6.0706 -0.7231 -9.9519 -1.8439 -7.8513 -110.3787 22.8697 54.6674 6.8317 59.3692 26.2063 -26.4854 3.0810 24.4846 14.2180 -5473.3792 -1152.9899 -1036.7216 -480.4285 -427.2249 -342.9638 231.0523 -291.4523 249.7239 -1186.6899 -1093.3437 -358.1800 -21.7174 -128.8207 -125.0381 0 -1990.0858309 6.026E-9 2.5E-5 5.0509691,-4.5133751,-0.537594,-7.3990031,-1.3708865,-5.8372401 C01 [X(C10H7Cl3O3)] 0.0055427 0.7324426 0.0563487 @ 0.000011147 0.000012340 -0.000014768 -0.000012028 -0.000007552 0.000010551 0.000012401 0.000002068 0.000003718 -0.000063179 0.000010109 0.000038724 0.000016979 -0.000020075 -0.000024994 0.000004353 0.000022211 0.000031195 0.000042270 0.000016780 -0.000026897 0.000036150 -0.000019013 -0.000025544 -0.000050890 -0.000068082 0.000038645 0.000010423 0.000060870 -0.000059009 -0.000000103 0.000010800 0.000036805 -0.000014368 -0.000008785 -0.000004191 0.000027223 0.000033937 -0.000011682 -0.000000023 -0.000009394 0.000031742 0.000013325 -0.000009790 0.000008026 -0.000000358 -0.000051821 -0.000042791 -0.000001886 0.000010543 -0.000012738 -0.000014275 -0.000009487 -0.000009369 -0.000002330 -0.000003055 -0.000000638 0.000000645 0.000007352 -0.000014897 -0.000004656 0.000006569 0.000009122 -0.000016394 0.000020127 0.000030676 0.000005573 -0.000006650 0.000008315 274.4641999999999 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100989 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.4641999999999 0 1 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8063.inp" -scrdir="/scratch/" chk=000100989-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 000100989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000160 0.000048 0.099617 0.034738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.475776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.1574208411 198 448 198 71 71 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 23 23 23 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 0 274.4641999999999 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556845 0.000000 5.548696 5.549947 0.000000 3.052144 3.027352 6.033639 0.000000 3.623871 4.071897 6.648856 2.349311 0.000000 4.569864 6.788600 9.615490 4.024844 4.234747 0.000000 2.785396 2.783223 4.622736 1.413377 2.776400 5.238892 0.000000 4.385914 4.626822 8.302310 2.402061 2.477940 2.436419 3.727158 0.000000 1.807115 4.092930 4.084062 2.462782 3.358925 5.545831 1.413373 4.545820 0.000000 4.093802 1.807144 4.083882 2.450336 3.582715 6.463864 1.412619 4.651725 2.427641 0.000000 3.457446 3.723568 6.880864 1.431317 1.242196 3.460219 2.438683 1.513159 3.261848 3.391568 0.000000 4.388191 6.079474 9.100505 3.476158 3.165183 1.253113 4.681070 1.558622 5.119079 5.828472 2.545380 0.000000 2.779417 4.630607 2.780984 3.755111 4.464861 6.929415 2.462388 5.913498 1.407473 2.823489 4.559918 6.499241 0.000000 4.631671 2.780369 2.780990 3.747349 4.640235 7.696517 2.462717 5.997495 2.824580 1.407734 4.656350 7.081675 2.468992 0.000000 4.081166 4.081345 1.814197 4.219819 4.977768 7.864420 2.808542 6.498506 2.413057 2.412506 5.098926 7.336009 1.408367 1.408267 0.000000 4.914111 6.841716 9.537355 4.421825 3.233903 2.443662 5.414825 2.618077 5.711660 6.525417 3.191448 1.516714 6.989962 7.681589 7.852680 0.000000 4.612399 4.529295 8.426408 2.396638 3.331783 2.538130 3.809857 1.098836 4.708609 4.673957 2.158278 2.177267 6.077161 6.050230 6.613705 3.525651 0.000000 5.361070 4.769586 8.898639 3.172590 2.764284 3.166143 4.415716 1.106193 5.363993 5.117932 2.125930 2.171331 6.672388 6.473898 7.117558 2.795225 1.808864 0.000000 2.916580 5.722713 2.924244 4.637695 5.192142 7.396172 3.451485 6.663454 2.177989 3.915597 5.353751 7.050839 1.092108 3.458875 2.185412 7.454191 6.858719 7.475702 0.000000 5.723791 2.918873 2.924467 4.626540 5.455908 8.632824 3.451836 6.794378 3.916701 2.178715 5.497808 7.980203 3.458964 1.092121 2.185429 8.572031 6.816498 7.160009 4.362675 0.000000 4.496416 6.397904 8.767069 4.135213 2.477534 3.236811 4.906405 2.801283 5.138954 5.960227 2.827407 2.172574 6.321074 7.017744 7.143986 1.104191 3.838148 2.970996 6.778471 7.896209 0.000000 5.938759 7.155720 10.298814 5.051500 3.745632 3.074411 6.111965 2.958243 6.574623 7.089216 3.735502 2.152807 7.850915 8.295232 8.601878 1.107975 3.857371 2.713121 8.385452 9.108994 1.774704 0.000000 5.144285 7.804785 10.095575 5.205639 4.113993 2.600189 6.134898 3.546976 6.227018 7.340731 4.094930 2.160374 7.468205 8.435763 8.460914 1.100329 4.329690 3.838765 7.796219 9.378474 1.814024 1.795771 0.000000 C10H7Cl3O3 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 0 274.4641999999999 AuxInfo=1/0/N:16,8,13,14,12,15,9,10,11,7,3,1,2,6,5,4/E:(3,4)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23ClClClOO1O1C3CC3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;s4;;s1s7;s2s7;s4s5s8;s6s8;s9;s10;s3s13s14;s12;s8;s8;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6407586 0.2085410 0.1699125 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= 7503 NPrTT= 36939 LenC2= 6348 LenP2D= 20009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.05D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 186 186 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1989.74562626753 -1989.19333864196 0.552287625570 -1989.82421429331 -0.630875651355 -1990.03341085705 -0.209196563735 -1990.06291358256 -0.029502725514 -1990.08231569793 -0.019402115370 -1990.08530870640 -0.002993008470 -1990.08565981211 -0.000351105709 -1990.08571977158 -0.000059959465 -1990.08572438319 -0.000004611609 -1990.08572578068 -0.000001397498 -1990.08587783828 -0.000152057597 -1990.08587816028 -0.000000322002 -1990.08587789312 0.000000267162 -1990.08587832956 -0.000000436435 -1990.08587834675 -0.000000017192 -1990.08587834892 -0.000000002177 -1990.08587834904 -0.000000000116 -1990.08587834910 -0.000000000057 -1990.08587834905 0.000000000048 -1990.08587835 20 1.983443147439e+03 -7.470354706121e+03 2.113668259491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 939524096 MDV= 745310642 LenX= 745310642 LenY= 745270997 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021919. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.25D-14 1.39D-09 XBig12= 3.36D+02 8.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.25D-14 1.39D-09 XBig12= 9.62D+01 1.80D+00. 69 vectors produced by pass 2 Test12= 1.25D-14 1.39D-09 XBig12= 7.57D-01 1.62D-01. 69 vectors produced by pass 3 Test12= 1.25D-14 1.39D-09 XBig12= 1.26D-03 4.92D-03. 65 vectors produced by pass 4 Test12= 1.25D-14 1.39D-09 XBig12= 3.53D-07 5.76D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.39D-09 XBig12= 6.53D-11 9.52D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.39D-09 XBig12= 1.06D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.516 2.118 150.735 10.489 1.212 86.631 331.729 8.501 293.374 40.387 8.034 173.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1202.500S 2017-07-25T01:58:33.000+02:00 -100.73393 -100.73382 -100.72905 -18.84504 -18.79679 -18.78005 -10.06700 -10.01885 -10.01542 -10.00694 -10.00682 -10.00348 -9.95747 -9.95732 -9.94295 -9.91126 -9.21271 -9.21258 -9.20799 -7.03897 -7.03883 -7.03405 -7.02462 -7.02443 -7.02399 -7.02393 -7.01989 -7.01947 -1.04812 -0.97833 -0.97634 -0.85996 -0.82269 -0.81715 -0.76816 -0.74605 -0.70604 -0.70535 -0.67609 -0.60721 -0.59114 -0.55709 -0.50827 -0.49180 -0.48004 -0.47186 -0.45200 -0.44105 -0.43468 -0.42573 -0.41471 -0.40933 -0.39557 -0.39095 -0.38828 -0.37399 -0.36368 -0.36218 -0.35053 -0.34105 -0.33352 -0.32907 -0.30240 -0.29904 -0.29521 -0.28898 -0.28685 -0.26609 -0.25132 -0.24397 -0.22312 -0.09612 -0.08309 -0.07981 -0.07692 -0.07005 -0.02082 -0.01680 0.04198 0.05798 0.09207 0.10528 0.10983 0.11471 0.12219 0.13195 0.13621 0.13920 0.15006 0.16724 0.17073 0.18079 0.18944 0.21686 0.22325 0.23778 0.24770 0.24900 0.25905 0.26805 0.28439 0.30535 0.30829 0.31210 0.31759 0.32543 0.33219 0.33790 0.34938 0.35948 0.36172 0.36970 0.37491 0.37787 0.38580 0.39887 0.42156 0.43338 0.45339 0.46281 0.47535 0.48404 0.49363 0.49797 0.50781 0.52764 0.54185 0.57374 0.58080 0.60340 0.60759 0.62881 0.64147 0.65559 0.66714 0.67587 0.68563 0.70463 0.73039 0.73847 0.75896 0.76556 0.77277 0.79930 0.81787 0.83653 0.84461 0.85785 0.88543 0.91301 0.92198 0.93680 0.94809 0.96165 0.98349 1.00961 1.01770 1.06062 1.07813 1.12016 1.12876 1.14581 1.16257 1.18950 1.24429 1.31876 1.34692 1.61712 1.64453 1.73415 5.84615 5.85600 5.86165 5.87593 5.87729 5.88019 5.89072 5.89501 5.90943 8.71282 8.83690 8.84794 22.21444 22.31597 22.45468 22.47019 22.52352 22.58737 22.59792 22.60910 22.62941 22.73411 41.49608 41.50128 41.51921 217.60124 217.74808 217.76078 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 Cl Cl Cl O O O C C C C C C C C C C H H H H H H H 0.009017 0.003149 -0.020939 -0.271678 -0.189973 -0.181308 0.622505 -0.577543 -0.223087 -0.243075 0.256907 0.228034 -0.231212 -0.227309 -0.091197 -0.750220 0.291091 0.246339 0.287795 0.287659 0.280402 0.237851 0.256792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O O O C C C C C C C C C C 0.009017 0.003149 -0.020939 -0.271678 -0.189973 -0.181308 0.622505 -0.040113 -0.223087 -0.243075 0.256907 0.228034 0.056582 0.060350 -0.091197 0.024825 0.00000 1.01571938e-01 5.04869285e-01 5.24063007e-01 2.05516190e+02 2.11784985e+00 1.50735360e+02 1.04893522e+01 1.21216944e+00 8.66314238e+01 -6.0616 -0.9705 -0.0031 -0.0021 -0.0012 3.7522 8.7040 27.2240 36.6354 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 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 5.4940 27.1938 36.6070 40.5307 60.0880 107.6827 122.4472 143.6083 173.2733 175.0561 184.4797 196.7345 253.5264 288.1643 343.0203 350.3174 353.7717 408.3877 425.9065 471.1603 505.8311 506.7055 536.6966 551.4058 578.5756 660.3689 675.4387 752.4525 760.9414 786.9827 801.5537 854.5700 862.2942 864.8381 894.9939 1005.5830 1022.2390 1042.1847 1066.9660 1107.6390 1168.9802 1186.5558 1207.5106 1217.4538 1280.8399 1356.9747 1372.5777 1379.4747 1425.6699 1433.5759 1447.3442 1454.6209 1565.0458 1575.8670 1647.3242 1673.9068 2984.6530 3020.9894 3070.6196 3130.0006 3132.6308 3188.5785 3190.7480 5.1472 11.2523 6.5003 13.7365 5.8704 13.1749 1.1004 8.1300 21.5908 14.8614 6.0312 4.8820 6.2616 13.6372 9.3872 19.7480 3.1729 8.0029 3.5971 4.6133 4.1810 4.2979 5.4480 4.8643 4.6115 5.2280 6.8079 7.8653 10.7985 5.3503 4.9913 1.4398 1.3842 3.0928 2.3840 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