Gaussian 09 GINC-KIMIK2032 CBGUSER 000262090 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.0071999999999 0 1 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-388.inp" -scrdir="/scratch/" chk=000262090.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 000262090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 13 15 7 23 12 24 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1.7135 1.7122 1.4184 0.9922 1.3787 0.9967 1.2045 1.4742 1.0194 1.0184 1.5622 1.515 1.1231 1.5287 1.1317 1.4005 1.4036 1.3965 1.0929 1.3967 1.0924 1.4004 1.3983 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 12 8 8 20 3 3 3 8 8 9 6 6 6 7 7 12 7 7 10 9 9 13 9 9 14 4 4 5 1 1 10 11 11 15 2 2 13 3 4 6 6 6 7 7 7 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 23 24 20 21 21 8 9 16 9 16 16 7 12 17 12 17 17 10 11 11 13 18 18 14 19 19 5 8 8 10 15 15 15 22 22 13 14 14 111.9126 112.9843 111.4057 111.1697 107.2876 109.0093 112.6524 102.0141 112.4779 108.9168 111.223 109.0829 112.3357 108.9776 112.6034 106.4464 107.1546 120.8683 119.0845 120.0454 119.4096 120.4109 120.1783 120.4443 120.0381 119.5169 120.1086 111.0186 128.8552 119.5352 119.9939 120.4708 119.3962 120.5397 120.0637 120.0291 119.7381 120.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 23 23 23 24 24 20 20 20 21 21 21 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 6 6 7 7 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 1 1 10 10 11 11 22 22 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 16 5 8 7 12 17 7 12 17 6 12 17 6 12 17 6 12 17 10 11 10 11 10 11 4 5 4 5 4 5 13 18 13 18 14 19 14 19 1 15 1 15 15 22 15 22 2 14 2 14 2 13 2 13 -60.6858 64.9026 -175.7663 -0.1371 -178.7413 -71.3532 54.2257 172.8127 169.0366 -65.3846 53.2025 -160.7807 73.7957 -43.3348 73.5298 -51.8939 -169.0244 -50.2448 -175.6685 67.201 -33.1498 146.3644 90.5366 -89.9493 -146.98 32.5342 -175.1398 6.4108 -51.5037 130.0468 65.2057 -113.2437 179.7887 0.1846 0.2792 -179.3249 -179.8881 -0.1852 -0.3699 179.3331 179.8712 -0.0193 -0.5238 179.5858 0.1953 179.9676 -179.5092 0.2631 0.0216 179.9556 179.9115 -0.1544 -179.9999 0.0659 0.2267 -179.7075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6078 LenP2D= 20136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00363 0.00503 0.00748 0.01505 0.01568 0.01900 0.01994 0.02086 0.02097 0.02107 0.02114 0.02125 0.02131 0.02185 0.02309 0.03921 0.04876 0.05102 0.05439 0.05776 0.06523 0.08011 0.14532 0.15778 0.15938 0.16024 0.16139 0.16220 0.17104 0.17912 0.18704 0.19175 0.20130 0.22782 0.23920 0.24395 0.24729 0.24998 0.25163 0.26007 0.27058 0.29208 0.30009 0.30978 0.31839 0.32722 0.34257 0.34614 0.34730 0.34868 0.39227 0.41713 0.42044 0.43225 0.44311 0.44763 0.45379 0.45636 0.46063 0.47057 0.47809 0.48424 0.48984 0.50638 0.98079 RFO step: Lambda=-4.56961004D-09. 1 2 3 0.00244632 0.00000237 0.00000000 0.00000168 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42987 3.42504 2.76327 1.88265 2.65537 1.87996 2.35561 2.76060 1.93516 1.92767 2.99573 2.89959 2.08775 2.88485 2.10729 2.67414 2.68259 2.66247 2.06586 2.66394 2.06658 2.66409 2.66591 2.06745 1.87500 1.92501 1.99962 2.01867 2.00358 1.90846 1.96440 1.82234 2.00199 1.84157 1.91244 1.98193 1.89792 1.97708 1.94389 1.80468 1.85371 2.08255 2.12201 2.07829 2.09924 2.08821 2.09548 2.10173 2.07717 2.10428 2.13535 1.94232 2.20550 2.06704 2.11396 2.10218 2.09679 2.10561 2.08079 2.12082 2.07437 2.08797 -0.98215 1.26436 -2.94591 -0.04829 3.09824 -2.40075 -0.22608 1.83050 1.49146 -2.61705 -0.56048 -2.78132 1.35219 -0.63168 1.27631 -0.87336 -2.85723 -0.83019 -2.97986 1.31946 0.14671 -3.02312 2.34351 -0.82632 -1.87269 1.24067 -3.05381 0.09296 -0.85687 2.28990 1.09614 -2.04028 3.13353 0.01639 0.01946 -3.09768 -3.13184 0.01030 -0.01842 3.12372 3.13857 -0.00780 -0.02758 3.10923 0.00565 -3.13636 -3.13650 0.00468 -0.00414 3.13149 -3.14083 -0.00519 -3.14115 0.00625 0.00085 -3.13494 0.00000 0.00000 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00002 0.00020 -0.00005 -0.00002 0.00001 -0.00007 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00008 0.00000 0.00005 0.00009 0.00003 0.00004 0.00012 0.00009 -0.00019 -0.00007 0.00003 0.00005 0.00010 -0.00014 -0.00023 0.00002 0.00019 0.00015 -0.00014 -0.00001 0.00000 0.00007 -0.00008 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00077 0.00064 0.00079 0.00000 -0.00029 0.00274 0.00256 0.00278 0.00251 0.00233 0.00255 -0.00029 -0.00029 -0.00042 -0.00034 -0.00033 -0.00047 -0.00020 -0.00020 -0.00034 -0.00257 -0.00241 -0.00257 -0.00241 -0.00277 -0.00261 -0.00073 -0.00104 -0.00075 -0.00106 -0.00073 -0.00104 0.00020 0.00035 0.00005 0.00020 -0.00020 -0.00005 -0.00004 0.00011 0.00001 -0.00002 -0.00014 -0.00017 0.00000 -0.00002 -0.00015 -0.00017 -0.00001 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00000 -0.00007 0.00001 0.00004 0.00000 0.00000 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00005 0.00006 0.00005 0.00002 0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00025 0.00019 0.00023 0.00000 0.00003 0.00028 0.00030 0.00025 0.00007 0.00008 0.00004 0.00006 0.00007 0.00007 0.00008 0.00008 0.00009 0.00012 0.00013 0.00013 -0.00028 -0.00024 -0.00029 -0.00025 -0.00034 -0.00030 -0.00017 -0.00014 -0.00016 -0.00013 -0.00014 -0.00010 0.00006 0.00012 0.00001 0.00008 -0.00005 0.00002 0.00000 0.00006 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 0.00000 -0.00008 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00012 0.00001 0.00006 0.00000 -0.00001 -0.00012 -0.00002 -0.00003 0.00022 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00003 0.00010 0.00015 0.00009 0.00006 0.00013 0.00014 -0.00025 -0.00008 0.00003 0.00005 0.00008 -0.00015 -0.00021 0.00005 0.00017 0.00017 -0.00015 -0.00002 0.00001 0.00007 -0.00009 0.00002 0.00005 -0.00007 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00102 0.00084 0.00102 0.00000 -0.00027 0.00302 0.00286 0.00303 0.00258 0.00241 0.00259 -0.00023 -0.00022 -0.00035 -0.00026 -0.00025 -0.00038 -0.00008 -0.00008 -0.00021 -0.00285 -0.00265 -0.00286 -0.00266 -0.00311 -0.00291 -0.00090 -0.00118 -0.00092 -0.00120 -0.00087 -0.00115 0.00026 0.00047 0.00007 0.00028 -0.00024 -0.00003 -0.00004 0.00017 0.00000 -0.00004 -0.00022 -0.00025 -0.00001 -0.00002 -0.00022 -0.00023 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00005 0.00002 0.00005 3.42987 3.42504 2.76315 1.88266 2.65543 1.87997 2.35560 2.76048 1.93514 1.92764 2.99595 2.89955 2.08773 2.88485 2.10724 2.67412 2.68260 2.66247 2.06585 2.66394 2.06658 2.66408 2.66591 2.06745 1.87510 1.92498 1.99972 2.01882 2.00367 1.90852 1.96453 1.82247 2.00174 1.84149 1.91247 1.98198 1.89801 1.97693 1.94369 1.80472 1.85388 2.08272 2.12186 2.07827 2.09925 2.08828 2.09539 2.10175 2.07722 2.10421 2.13533 1.94231 2.20554 2.06702 2.11397 2.10218 2.09678 2.10561 2.08080 2.12084 2.07437 2.08797 -0.98114 1.26519 -2.94490 -0.04829 3.09797 -2.39773 -0.22322 1.83353 1.49404 -2.61464 -0.55789 -2.78155 1.35197 -0.63203 1.27605 -0.87361 -2.85761 -0.83027 -2.97994 1.31925 0.14386 -3.02577 2.34065 -0.82898 -1.87580 1.23776 -3.05471 0.09178 -0.85779 2.28870 1.09527 -2.04143 3.13379 0.01686 0.01953 -3.09740 -3.13208 0.01027 -0.01846 3.12389 3.13857 -0.00784 -0.02780 3.10899 0.00564 -3.13637 -3.13673 0.00445 -0.00416 3.13144 -3.14082 -0.00521 -3.14113 0.00629 0.00087 -3.13489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.008659 0.002446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.425775e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 13 15 7 23 12 24 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1.815 1.8125 1.4623 0.9963 1.4052 0.9948 1.2465 1.4608 1.024 1.0201 1.5853 1.5344 1.1048 1.5266 1.1151 1.4151 1.4196 1.4089 1.0932 1.4097 1.0936 1.4098 1.4107 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 12 8 8 20 3 3 3 8 8 9 6 6 6 7 7 12 7 7 10 9 9 13 9 9 14 4 4 5 1 1 10 11 11 15 2 2 13 3 4 6 6 6 7 7 7 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 23 24 20 21 21 8 9 16 9 16 16 7 12 17 12 17 17 10 11 11 13 18 18 14 19 19 5 8 8 10 15 15 15 22 22 13 14 14 107.4296 110.2949 114.5699 115.6612 114.7966 109.3467 112.552 104.4122 114.7056 105.5143 109.5747 113.556 108.7429 113.2786 111.3769 103.4003 106.2098 119.3212 121.5821 119.0774 120.2775 119.6456 120.062 120.4204 119.0133 120.5663 122.3463 111.2869 126.3661 118.4325 121.121 120.4459 120.137 120.6425 119.2205 121.5143 118.8528 119.6321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 23 24 24 20 20 20 21 21 21 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 6 6 7 7 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 1 1 10 10 11 11 22 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 16 5 8 7 12 17 7 12 17 6 12 17 6 12 17 6 12 17 10 11 10 11 10 11 4 5 4 5 4 5 13 18 13 18 14 19 14 19 1 15 1 15 15 22 15 22 2 14 2 14 2 13 2 -56.2733 72.4423 -168.7885 -2.7667 177.5159 -137.5528 -12.9532 104.8797 85.4544 -149.946 -32.1131 -159.358 77.4748 -36.1924 73.1274 -50.0398 -163.707 -47.5663 -170.7335 75.5993 8.4057 -173.2121 134.273 -47.3448 -107.2972 71.085 -174.9702 5.3262 -49.0949 131.2016 62.8042 -116.8993 179.538 0.9391 1.1149 -177.4839 -179.4413 0.5901 -1.0553 178.9762 179.8268 -0.447 -1.5802 178.146 0.3237 -179.6999 -179.7082 0.2682 -0.2374 179.4211 -179.9561 -0.2976 -179.9745 0.3579 0.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97451 1.00953 1.09059 0.91935 1.80079 1.78567 1.80248 0.22697 0.22817 0.22734 0.90444 0.71253 0.92025 0.87554 0.57192 0.94940 0.74382 1.22404 0.97446 1.00969 1.09050 0.91726 1.78521 1.80358 1.80016 0.22821 0.22669 0.22754 0.70654 0.94071 0.89055 0.56058 0.92224 0.90343 1.13225 0.85954 0.93845 0.90577 1.32698 1.01269 1.13309 0.50725 0.20626 0.39622 1.13228 0.85948 0.94364 0.87970 1.27297 0.99903 1.20346 0.52334 0.21260 0.43265 1.13247 0.85919 0.97733 0.82325 1.01186 1.30221 1.09422 0.35516 0.42194 0.19560 1.15937 0.83103 0.84120 0.78728 0.96278 1.08588 1.02006 0.14763 0.42782 0.27022 1.17441 0.81395 0.74090 0.61003 0.87552 0.89172 0.79640 0.06718 0.21659 0.09554 1.17437 0.81404 0.73421 0.59232 0.92637 0.80239 0.86670 0.23186 0.07025 0.03861 1.17435 0.81391 0.75709 0.37502 0.89685 0.91635 0.79790 -0.09981 -0.32349 0.15214 1.17431 0.81394 0.74878 0.51462 0.89457 0.93981 0.80668 0.06672 0.16945 0.21555 1.17435 0.81403 0.75103 0.55323 0.90171 0.94100 0.79107 0.11415 0.19786 0.22132 1.17464 0.81382 0.81362 0.23249 0.71704 0.87331 0.86111 0.15793 0.11508 0.09980 1.17432 0.81386 0.74411 0.64255 0.92904 0.81633 0.86900 0.03261 -0.08964 0.21000 1.17436 0.81404 0.75314 0.50955 0.91702 0.91339 0.79782 0.06213 0.04302 0.21268 1.17432 0.81391 0.74616 0.63306 0.81017 0.95147 0.85323 -0.02652 0.01376 0.19525 0.50534 0.22304 0.49763 0.21728 0.51226 0.23437 0.51448 0.21508 0.50486 0.21020 0.50622 0.21232 0.51260 0.22806 0.47726 0.15307 0.46500 0.14340 1.8142 -0.2552 -1.0699 2.1216 -101.3707 -92.0728 -111.7320 -7.7586 -2.1940 -4.7839 0.3544 9.6524 -10.0068 -7.7586 -2.1940 -4.7839 140.4246 5.5685 -13.4435 39.6910 12.9622 -11.2632 16.6661 15.5162 -3.4132 -6.4252 -3529.4160 -1095.5677 -703.4275 -211.2328 -101.0579 -308.2938 25.3476 -86.8804 -12.4818 -761.8738 -743.9440 -275.5960 -20.5667 -24.2445 -47.7637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295263 0.000000 5.266028 6.869327 0.000000 5.823619 6.863705 2.798294 0.000000 6.960019 6.896901 4.383082 2.324364 0.000000 7.313917 7.202361 3.767732 3.676577 2.763512 0.000000 5.313694 6.183266 1.462258 2.863240 3.636574 2.549156 0.000000 6.515494 7.009314 2.487401 2.421260 2.478113 1.460848 1.585272 0.000000 4.106268 4.648986 2.492706 3.266976 3.808048 3.248249 1.534399 2.626932 0.000000 2.777475 4.128918 2.797030 3.689263 4.742076 4.624476 2.546268 3.798549 1.415094 0.000000 4.630227 4.103146 3.819355 4.054813 3.773038 3.145748 2.578966 3.134079 1.419568 2.443399 0.000000 6.347905 6.778592 3.157580 1.405164 1.246537 2.428529 2.570569 1.526596 3.027181 3.932902 3.417949 0.000000 1.815007 2.818449 4.202718 4.698019 5.473678 5.602617 3.847330 4.968069 2.449078 1.408916 2.815552 4.904962 0.000000 4.123419 2.782602 4.943104 4.992413 4.664350 4.466277 3.871679 4.484386 2.455394 2.821246 1.409699 4.506524 2.438093 0.000000 2.815435 1.812452 5.100222 5.268470 5.443823 5.544277 4.370946 5.251565 2.836781 2.446522 2.444253 5.149807 1.409774 1.410737 0.000000 5.876533 6.631404 2.040328 3.912003 4.461186 2.660263 1.104789 2.161149 2.170446 3.180670 2.956646 3.475816 4.412825 4.256740 4.851455 0.000000 7.203647 8.012219 2.466729 2.663184 3.125338 2.159905 2.139155 1.115130 3.492553 4.505985 4.190040 2.127077 5.788818 5.549347 6.230523 2.512332 0.000000 2.894814 4.991576 2.385616 3.701956 5.222598 5.127020 2.734918 4.073582 2.174390 1.093204 3.434677 4.248231 2.173305 3.914086 3.435804 3.353307 4.540171 0.000000 5.723614 4.962258 4.194215 4.302519 3.524399 2.406735 2.775844 2.878380 2.171864 3.430261 1.093587 3.337673 3.909082 2.179708 3.438555 2.962266 3.946064 4.332717 0.000000 7.735512 7.337267 4.550899 3.837532 2.286295 1.024043 3.365672 2.103997 3.825755 5.168899 3.481633 2.446226 6.006903 4.641539 5.793315 3.633314 2.796994 5.754698 2.661371 0.000000 8.038842 7.971088 4.148555 4.475088 3.689946 1.020080 3.029414 2.113122 3.932574 5.305093 3.877067 3.311097 6.340575 5.209792 6.307435 2.785171 2.406291 5.730453 3.079006 1.722046 0.000000 4.981862 2.889543 5.934450 5.802875 5.085127 4.876868 4.757584 5.166588 3.450236 3.915237 2.180900 5.153942 3.425307 1.094047 2.166569 5.057033 6.265995 5.008011 2.523444 4.892915 5.582306 0.000000 5.179945 6.873939 0.996257 2.021287 3.977469 4.027400 2.000860 2.605199 2.759962 2.899048 4.053966 2.765958 4.222237 5.085694 5.156731 2.861401 2.586895 2.450516 4.484065 4.640229 4.563000 6.080938 0.000000 5.971062 6.926421 3.714352 0.994833 2.420618 4.403154 3.779293 3.294904 3.930096 4.190874 4.567451 1.983409 4.983220 5.305967 5.490517 4.851623 3.577540 4.242009 4.857648 4.375910 5.263673 6.051320 2.859089 0.000000 0.7973330 0.2637880 0.2335819 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6018 LenP2D= 19864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1547.59233083797 -1547.55469828929 0.037632548678 -1547.84452605928 -0.289827769985 -1547.71188920133 0.132636857949 -1547.91506920246 -0.203180001128 -1547.92602399206 -0.010954789597 -1547.92713680886 -0.001112816809 -1547.92722633460 -0.000089525737 -1547.92723024851 -0.000003913912 -1547.92735591081 -0.000125662293 -1547.92735612200 -0.000000211190 -1547.92735604797 0.000000074028 -1547.92735624528 -0.000000197318 -1547.92735626661 -0.000000021324 -1547.92735626809 -0.000000001477 -1547.92735626821 -0.000000000119 -1547.92735626822 -0.000000000016 -1547.92735627 17 1.543382842052e+03 -6.116482257649e+03 1.794315262666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.13743265e-01 -1.00393804e-01 -4.20946748e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016051085 -0.046452063 0.002588118 -0.046343141 -0.003976501 -0.016691821 0.004714484 -0.017747124 0.029166791 0.001216722 -0.022425254 0.025416720 -0.003136896 -0.000181922 -0.068525173 0.004857623 -0.004264340 0.002051048 0.005487296 0.007737537 0.004462414 0.010618844 0.019660250 -0.000810964 0.006639680 0.009035547 0.001399420 0.003490177 -0.001667829 0.002026480 0.001338219 0.007880368 -0.001790900 0.004232247 0.008124663 0.044918239 0.015395995 0.025625614 0.000635702 -0.001580011 0.006771046 -0.002156216 0.025558523 0.007860305 0.008023413 -0.000884195 -0.007873978 -0.014499943 -0.014025946 0.000662482 -0.005302199 -0.003151636 -0.000854448 0.000361972 0.001276155 0.001606198 0.000910546 -0.009994312 0.000839433 -0.002668480 0.008994914 0.003473171 -0.003828294 -0.001884777 0.000471595 -0.000604773 0.002969566 0.002029934 -0.002860445 0.000261554 0.003665315 -0.002221656 0.068525173 0.015536256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.94868433169 -1547.94875304309 -0.000068711403 -1547.94875226324 0.000000779854 -1547.94878015949 -0.000027896251 -1547.94877942395 0.000000735535 -1547.94878056279 -0.000001138835 -1547.94878070026 -0.000000137466 -1547.94878070600 -0.000000005743 -1547.94878070659 -0.000000000594 -1547.94878070665 -0.000000000058 -1547.94878070669 -0.000000000044 -1547.94878071 11 1.542466049749e+03 -6.050667115952e+03 1.762268074167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 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 -100.709609 -100.708903 -18.846294 -18.800775 -18.769118 -14.001562 -10.068752 -9.979407 -9.978728 -9.978516 -9.977961 -9.933465 -9.928862 -9.925724 -9.917986 -9.188542 -9.187842 -7.014610 -7.013901 -7.000537 -6.999927 -6.999856 -6.999225 -1.049729 -0.972398 -0.944708 -0.837722 -0.832129 -0.778989 -0.769960 -0.709452 -0.687205 -0.674632 -0.624134 -0.571625 -0.567388 -0.539294 -0.502722 -0.484040 -0.459369 -0.458497 -0.440043 -0.434845 -0.425464 -0.412119 -0.408767 -0.395991 -0.391931 -0.379316 -0.367671 -0.365644 -0.346166 -0.330883 -0.311502 -0.299538 -0.296321 -0.285596 -0.282113 -0.268438 -0.263601 -0.242837 -0.235941 -0.222844 -0.204100 -0.082678 -0.055999 -0.055045 -0.043851 0.005503 0.015345 0.040964 0.072344 0.074809 0.095574 0.101966 0.107348 0.130868 0.140593 0.152002 0.154614 0.163554 0.167047 0.182657 0.188674 0.203543 0.205765 0.228020 0.235086 0.246498 0.261094 0.289389 0.299765 0.309830 0.318759 0.328046 0.337819 0.343716 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20.497714 20.498072 20.497671 20.498076 2.511447 2.835334 2.495485 1.830351 1.950711 2.767608 2.088442 1.895832 1.869359 2.027179 1.841614 1.812846 1.579587 1.715859 1.346887 1.524775 1.875962 1.562585 1.485837 1.793193 1.777150 1.670044 1.818719 1.578525 1.640834 1.760173 1.574839 1.635360 1.820664 1.559621 2.357415 2.002394 1.884247 2.037198 2.267554 2.375614 2.524141 2.285381 1.519066 1.800336 1.750169 2.271988 1.554644 1.573281 2.656646 1.658868 2.939135 1.651562 1.760757 1.631467 1.923339 1.588095 1.382143 1.721116 1.768894 1.480504 1.924397 1.693411 1.611453 1.451506 1.695499 1.865836 1.221231 1.524994 1.470999 1.536840 1.550805 1.592635 2.040892 1.585762 1.692619 1.948506 1.628803 1.947042 1.670413 1.851308 1.960881 1.584245 1.777810 2.350349 1.938428 1.648904 2.167244 1.854619 1.938095 2.261079 2.274599 2.886967 2.291583 1.935363 2.507103 2.358546 1.957651 2.206941 2.877659 2.642677 2.799849 2.589525 2.764660 2.290955 2.842192 3.019308 2.605660 2.654818 3.170784 2.601650 2.761326 2.674807 2.720212 2.412755 2.659357 2.848236 2.968214 2.936377 2.882312 3.065106 2.970355 3.014095 2.854841 3.093179 3.017510 3.032909 3.002045 2.788837 2.866326 3.269157 3.151409 3.099767 3.640589 3.137124 2.872929 2.958538 3.062300 3.233940 3.258378 4.814012 5.171467 4.901484 16.525660 16.519734 16.515764 16.576688 16.579012 16.512882 34.830911 34.908580 57.409038 57.404804 57.410167 57.406236 57.404577 57.391651 57.384555 57.397839 57.383773 80.072204 105.853584 105.842866 105.846211 561.848472 562.042790 1.542466049749D+03 PT4658.600S Wed Mar 7 23:24:09 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C H H H H H H H H H 0.032664 0.044787 -0.418498 -0.459141 -0.173233 -0.533258 -0.282245 -0.251125 0.539683 -0.344445 -0.459739 0.141157 -0.142175 -0.197146 -0.164806 0.271620 0.285100 0.253368 0.270443 0.284937 0.281453 0.259337 0.369668 0.391594 0.00000 -14.00156 -10.06875 -9.97941 -9.97873 -9.97852 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97478 1.00998 1.09171 0.92260 1.79743 1.79105 1.79889 0.22762 0.22843 0.22780 0.85686 0.77229 0.87237 0.84640 0.74651 0.88956 0.74384 1.22401 0.97475 1.01006 1.09174 0.92086 1.78377 1.80298 1.80063 0.22881 0.22735 0.22763 0.68165 0.92579 0.89488 0.59896 0.95691 0.91845 1.13233 0.85947 0.94463 0.91011 1.31200 1.00033 1.13273 0.51118 0.22489 0.40796 1.13233 0.85943 0.94772 0.89189 1.27285 0.99973 1.18216 0.51710 0.22342 0.42815 1.13255 0.85913 0.97933 0.85207 1.01472 1.29602 1.06154 0.37098 0.45166 0.20167 1.15919 0.83131 0.81744 0.78196 1.22009 0.92715 0.96294 0.56202 0.19936 0.19327 1.17447 0.81397 0.74218 0.59140 0.86738 0.84016 0.83027 0.03216 0.17230 0.12668 1.17436 0.81408 0.73297 0.60229 0.92064 0.80177 0.87660 0.19418 0.04304 0.05231 1.17440 0.81394 0.75555 0.43148 0.88312 0.85589 0.84587 -0.09664 -0.05987 -0.00346 1.17436 0.81398 0.74952 0.55088 0.87992 0.87231 0.87011 0.06406 0.20988 0.22367 1.17437 0.81403 0.75232 0.56538 0.90473 0.87862 0.83659 0.06462 0.22633 0.17307 1.17470 0.81390 0.81127 0.24554 0.70789 0.82528 0.88206 0.16792 0.10394 0.08000 1.17445 0.81392 0.74073 0.67713 0.88740 0.80230 0.85625 0.01476 0.04869 0.04585 1.17438 0.81407 0.75408 0.51835 0.90354 0.85293 0.85849 0.01164 0.10769 0.19930 1.17446 0.81395 0.74221 0.67804 0.77454 0.90001 0.87169 0.00094 0.07954 0.07297 0.51386 0.23288 0.50567 0.21423 0.50661 0.19607 0.50749 0.18543 0.48844 0.19092 0.49934 0.20879 0.51090 0.23233 0.47430 0.15278 0.46581 0.13514 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C H H H H H H H H H -0.022135 -0.013060 -0.435624 -0.454791 -0.219673 -0.654713 -0.190983 -0.212245 0.399709 -0.408680 -0.390062 0.187508 -0.061462 -0.194472 -0.108335 0.253269 0.280099 0.297319 0.307082 0.320637 0.291870 0.256770 0.372927 0.399045 0.00000 1.72460547e+00 4.35305935e-01 -4.97785738e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3835 1.1064 -1.2652 4.6947 -103.2642 -89.1944 -110.6182 -0.5840 0.6137 1.2890 -2.2386 11.8312 -9.5926 -0.5840 0.6137 1.2890 197.6717 20.5053 -44.8478 81.7330 30.8300 -22.5895 25.3820 10.6434 -24.8283 7.3328 -4086.5566 -834.2903 -1013.0000 -266.2352 151.4917 -291.0428 176.5574 142.3071 165.2279 -740.5841 -883.1444 -265.7488 63.6516 34.7913 -103.7302 0 -1547.9487807 6.396E-9 6.653E-6 -1.6643552,8.7962096,-7.1318543,-0.434223,0.4562485,0.9583158 C01 [X(C9H9Cl2N1O3)] 1.7246055 0.4353059 -0.4977857 @ -0.000000522 0.000001759 -0.000001274 -0.000003606 0.000002258 -0.000003406 -0.000012133 0.000019164 -0.000012071 0.000000281 -0.000015194 0.000008578 0.000003037 -0.000002791 0.000001061 0.000004214 -0.000019629 0.000007180 0.000011713 -0.000014463 0.000012275 -0.000010218 0.000003070 -0.000005659 -0.000002059 0.000011067 -0.000005125 -0.000000933 -0.000001208 -0.000001919 0.000009224 -0.000005441 0.000006610 -0.000000652 0.000015163 -0.000009212 0.000001410 -0.000000581 0.000002472 -0.000007434 -0.000001070 -0.000005194 0.000007647 0.000005287 -0.000000986 -0.000002604 0.000001368 0.000003424 0.000007889 -0.000002321 0.000000860 -0.000004518 -0.000001630 -0.000000343 -0.000000987 0.000005218 -0.000001019 -0.000004804 0.000001931 0.000003893 -0.000000530 -0.000000829 0.000001241 0.000003349 0.000002471 0.000000527 0.000001756 -0.000005896 0.000001419 0.000000480 0.000002297 -0.000003334 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000262090 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0071999999999 0 1 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1633.inp" -scrdir="/scratch/" chk=000262090-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 000262090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000245 0.000070 0.089074 0.034799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.817123e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.9841954893 184 420 184 64 64 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295263 0.000000 5.266028 6.869328 0.000000 5.823619 6.863705 2.798294 0.000000 6.960020 6.896901 4.383082 2.324364 0.000000 7.313916 7.202361 3.767732 3.676577 2.763512 0.000000 5.313694 6.183267 1.462258 2.863240 3.636574 2.549156 0.000000 6.515493 7.009314 2.487401 2.421260 2.478113 1.460849 1.585272 0.000000 4.106269 4.648987 2.492706 3.266976 3.808048 3.248248 1.534399 2.626931 0.000000 2.777475 4.128918 2.797031 3.689263 4.742077 4.624476 2.546269 3.798550 1.415095 0.000000 4.630227 4.103146 3.819355 4.054813 3.773039 3.145748 2.578966 3.134079 1.419568 2.443399 0.000000 6.347904 6.778592 3.157579 1.405164 1.246538 2.428528 2.570568 1.526596 3.027181 3.932901 3.417948 0.000000 1.815007 2.818450 4.202718 4.698018 5.473678 5.602616 3.847330 4.968069 2.449078 1.408915 2.815551 4.904961 0.000000 4.123419 2.782603 4.943103 4.992414 4.664350 4.466277 3.871678 4.484386 2.455394 2.821245 1.409698 4.506524 2.438093 0.000000 2.815435 1.812453 5.100222 5.268470 5.443823 5.544276 4.370946 5.251565 2.836782 2.446522 2.444252 5.149806 1.409774 1.410737 0.000000 5.876533 6.631404 2.040328 3.912003 4.461186 2.660264 1.104790 2.161150 2.170445 3.180671 2.956646 3.475816 4.412824 4.256739 4.851455 0.000000 7.203646 8.012219 2.466729 2.663184 3.125338 2.159905 2.139154 1.115130 3.492552 4.505985 4.190040 2.127077 5.788818 5.549347 6.230523 2.512332 0.000000 2.894814 4.991577 2.385615 3.701955 5.222599 5.127020 2.734918 4.073581 2.174390 1.093204 3.434677 4.248230 2.173305 3.914086 3.435804 3.353307 4.540170 0.000000 5.723615 4.962259 4.194215 4.302520 3.524399 2.406734 2.775845 2.878380 2.171864 3.430262 1.093588 3.337672 3.909082 2.179708 3.438555 2.962267 3.946063 4.332718 0.000000 7.735512 7.337268 4.550899 3.837532 2.286295 1.024043 3.365672 2.103997 3.825755 5.168900 3.481633 2.446226 6.006902 4.641539 5.793315 3.633314 2.796994 5.754697 2.661370 0.000000 8.038841 7.971088 4.148554 4.475088 3.689946 1.020081 3.029413 2.113122 3.932573 5.305093 3.877067 3.311097 6.340574 5.209791 6.307434 2.785170 2.406291 5.730453 3.079006 1.722045 0.000000 4.981862 2.889542 5.934450 5.802875 5.085128 4.876868 4.757584 5.166588 3.450236 3.915237 2.180900 5.153942 3.425306 1.094047 2.166568 5.057033 6.265995 5.008011 2.523444 4.892915 5.582306 0.000000 5.179945 6.873939 0.996257 2.021287 3.977469 4.027400 2.000860 2.605198 2.759962 2.899048 4.053966 2.765957 4.222237 5.085693 5.156730 2.861402 2.586894 2.450515 4.484065 4.640228 4.562999 6.080937 0.000000 5.971061 6.926421 3.714352 0.994833 2.420618 4.403153 3.779293 3.294904 3.930096 4.190874 4.567451 1.983409 4.983219 5.305966 5.490516 4.851624 3.577540 4.242009 4.857648 4.375910 5.263673 6.051320 2.859088 0.000000 C9H9Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7973330 0.2637881 0.2335819 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= 6786 NPrTT= 33751 LenC2= 6018 LenP2D= 19864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.85D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1547.63565201071 -1547.55961277116 0.076039239554 -1547.84563822024 -0.286025449088 -1547.63786373356 0.207774486681 -1547.91695026416 -0.279086530598 -1547.94543922960 -0.028488965442 -1547.94840205635 -0.002962826743 -1547.94857026497 -0.000168208622 -1547.94858445984 -0.000014194873 -1547.94858667177 -0.000002211926 -1547.94880649076 -0.000219818997 -1547.94880672588 -0.000000235120 -1547.94880666067 0.000000065218 -1547.94880675658 -0.000000095920 -1547.94880676141 -0.000000004827 -1547.94880676163 -0.000000000217 -1547.94880676171 -0.000000000080 -1547.94880676170 0.000000000007 -1547.94880676 18 1.542466035469e+03 -6.050667116202e+03 1.762268078482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 2.73D+02 8.01D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 8.04D+01 2.70D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 5.17D-01 1.51D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 1.47D-03 4.72D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 2.71D-07 5.45D-05. 7 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.64D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 2.60D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 359 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.232 -4.543 134.897 -19.046 2.508 86.598 279.387 -12.406 284.146 -48.520 -1.273 142.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1230.600S Wed Mar 7 23:29:25 2018 -100.70961 -100.70890 -18.84628 -18.80077 -18.76911 -14.00155 -10.06876 -9.97941 -9.97873 -9.97853 -9.97797 -9.93347 -9.92887 -9.92573 -9.91799 -9.18854 -9.18784 -7.01461 -7.01390 -7.00053 -6.99992 -6.99986 -6.99922 -1.04973 -0.97239 -0.94471 -0.83772 -0.83213 -0.77899 -0.76996 -0.70946 -0.68721 -0.67463 -0.62414 -0.57162 -0.56739 -0.53930 -0.50272 -0.48404 -0.45937 -0.45850 -0.44004 -0.43484 -0.42547 -0.41212 -0.40877 -0.39599 -0.39193 -0.37931 -0.36767 -0.36564 -0.34617 -0.33088 -0.31150 -0.29954 -0.29632 -0.28560 -0.28212 -0.26844 -0.26360 -0.24283 -0.23594 -0.22284 -0.20409 -0.08268 -0.05600 -0.05505 -0.04386 0.00551 0.01534 0.04096 0.07234 0.07481 0.09557 0.10197 0.10734 0.13086 0.14059 0.15200 0.15461 0.16354 0.16704 0.18265 0.18867 0.20354 0.20577 0.22801 0.23506 0.24648 0.26109 0.28940 0.29976 0.30983 0.31876 0.32805 0.33785 0.34374 0.34998 0.35578 0.36363 0.36850 0.38478 0.39359 0.39938 0.41331 0.41848 0.42700 0.43670 0.44718 0.46194 0.48325 0.49507 0.50193 0.51423 0.52307 0.53865 0.54834 0.59121 0.59786 0.61109 0.61341 0.63104 0.63726 0.65057 0.67018 0.68904 0.69858 0.71646 0.72256 0.73923 0.75138 0.77069 0.79038 0.79860 0.81510 0.82256 0.87022 0.88105 0.89927 0.92208 0.93900 0.95521 0.97640 0.98799 0.99855 1.01571 1.02452 1.05041 1.06089 1.13684 1.14036 1.18398 1.20243 1.24543 1.32795 1.35241 1.38304 1.49510 1.58487 1.68150 1.74153 5.85249 5.85603 5.88911 5.89546 5.91772 5.95414 8.74221 8.90252 22.25181 22.38151 22.51846 22.55245 22.57191 22.61665 22.64477 22.68618 22.77171 31.46445 41.42630 41.50266 41.51929 217.63729 217.81528 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O O N C C C C C C C C C H H H H H H H H H -0.022150 -0.013059 -0.435685 -0.454785 -0.219652 -0.654733 -0.190953 -0.212155 0.399670 -0.408736 -0.389958 0.187440 -0.061393 -0.194495 -0.108325 0.253292 0.280099 0.297310 0.307049 0.320635 0.291854 0.256773 0.372926 0.399031 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 Cl Cl O O O N C C C C C C C C C -0.022150 -0.013059 -0.062759 -0.055753 -0.219652 -0.042244 0.062339 0.067944 0.399670 -0.111426 -0.082908 0.187440 -0.061393 0.062278 -0.108325 0.00000 1.81636563e+00 -3.02100579e-01 1.43946518e-01 1.67232464e+02 -4.54263467e+00 1.34896868e+02 -1.90460731e+01 2.50804915e+00 8.65978954e+01 -8.7142 -5.3692 -2.8809 -0.0010 0.0022 0.0026 14.2881 43.0585 70.9982 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7502 43.0314 70.9969 96.3998 129.9509 159.1212 173.2021 186.6580 204.0735 235.4659 283.5969 294.0589 299.4975 366.6017 383.0722 420.8725 441.1200 461.5095 463.2378 513.6692 534.0407 549.6004 570.5418 599.2725 623.1998 647.8642 664.7443 693.9188 732.3373 794.9775 834.9186 867.7848 927.3455 976.3460 993.4180 995.9935 1006.2597 1049.3302 1115.9568 1122.1565 1139.3667 1163.2538 1197.0485 1209.8105 1217.8666 1249.0759 1268.1082 1325.4082 1359.5403 1376.6647 1378.7895 1384.1449 1453.9014 1563.4422 1593.1923 1613.5736 1679.9018 2916.7071 3035.6019 3153.8583 3170.7369 3173.2490 3474.2384 3485.8219 3523.2170 3628.3175 7.7543 9.6343 9.8997 7.2198 6.6963 5.4654 8.0814 11.4959 2.9666 1.6743 6.3046 8.8905 3.8862 6.7221 4.6385 9.6817 3.3829 3.6157 3.9576 5.3396 1.1865 3.3113 1.4990 2.5292 1.7798 5.0432 6.7348 4.5453 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