Gaussian 09 GINC-KIMIK2131 CBGUSER 000035684 EM64L-G09RevD.01 5-May-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 135.52730000000003 0 1 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5014.inp" -scrdir="/scratch/" chk=000035684.chk nprocshared=8 mem=31GB #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 000035684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 6 9 16 4 5 6 7 10 8 11 12 13 9 14 9 15 1.7781 1.3611 0.9726 1.3947 1.395 1.4912 1.395 1.0868 1.3949 1.0868 1.0952 1.0952 1.3948 1.0867 1.3948 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 7 3 3 8 1 1 1 3 3 12 4 4 9 5 5 9 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 7 10 10 8 11 11 3 12 13 12 13 13 9 14 14 9 15 15 7 8 8 108.9044 120.0053 120.0128 119.9818 119.9964 120.7135 119.29 119.9941 120.7205 119.2853 110.7061 108.0818 108.0846 111.3102 111.3123 107.1888 120.0018 119.2778 120.7204 119.9991 119.666 120.3349 119.9643 120.0324 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 4 4 14 14 5 5 15 15 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 8 7 10 7 10 8 11 8 11 1 12 13 1 12 13 9 14 9 14 9 15 9 15 2 8 2 8 2 7 2 7 -0.0291 -179.9816 0.0078 179.9168 -179.9526 -0.0435 0.0016 -179.9133 179.962 0.0471 90.0016 -30.2374 -149.7544 -89.9588 149.8022 30.2852 -0.0125 179.986 -179.9228 0.0756 -0.0062 -179.9906 179.9099 -0.0745 -179.9446 0.0078 0.057 -179.9906 179.954 0.0016 -0.0618 179.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2486 LenP2D= 8963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.87D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00882 0.01637 0.02150 0.02156 0.02156 0.02157 0.02157 0.02158 0.02168 0.02176 0.02197 0.04513 0.07250 0.12902 0.15558 0.16000 0.16000 0.16001 0.16036 0.17282 0.18057 0.21345 0.22106 0.22782 0.24434 0.24860 0.25045 0.34052 0.34221 0.34441 0.35117 0.35192 0.35234 0.35530 0.42203 0.42588 0.45544 0.46555 0.46806 0.49177 0.50167 0.53156 RFO step: Lambda=-3.18191244D-06. 1 2 3 0.00144145 0.00000171 0.00000000 0.00000228 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.65773 2.65402 1.87055 2.68123 2.68749 2.82291 2.66326 2.07178 2.65687 2.07182 2.07660 2.07656 2.67717 2.07401 2.67475 2.06658 1.93770 2.06674 2.10758 2.10886 2.11400 2.08512 2.08404 2.11613 2.08392 2.08313 1.95389 1.79830 1.79846 1.98012 1.97937 1.93705 2.08263 2.09830 2.10226 2.08241 2.12613 2.07464 2.14504 2.03369 2.10446 -0.01390 3.12947 -0.00534 3.12952 3.13752 -0.01081 0.00569 -3.12987 -3.13716 0.01046 1.56944 -0.45685 -2.68775 -1.57086 2.68604 0.45513 0.00269 -3.13900 -3.13217 0.00932 -0.00338 3.13910 3.13219 -0.00852 -3.14000 -0.00026 0.00169 3.14143 3.14046 0.00060 -0.00199 3.14134 0.00036 -0.00085 -0.00022 -0.00004 -0.00008 0.00001 0.00006 -0.00007 0.00014 -0.00006 0.00005 0.00004 0.00018 0.00005 -0.00010 0.00002 0.00027 0.00003 0.00002 -0.00005 -0.00010 0.00008 0.00002 -0.00001 0.00003 -0.00002 -0.00014 0.00001 0.00001 0.00012 0.00014 -0.00018 0.00019 -0.00015 -0.00003 0.00013 -0.00021 0.00008 -0.00017 0.00041 -0.00024 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00434 -0.00114 -0.00063 -0.00040 0.00002 -0.00095 -0.00005 -0.00025 -0.00029 -0.00034 -0.00029 -0.00025 -0.00022 -0.00021 -0.00043 -0.00001 -0.00052 0.00034 -0.00014 -0.00020 -0.00045 0.00024 0.00021 -0.00020 0.00011 0.00009 -0.00105 -0.00113 -0.00113 0.00152 0.00159 -0.00034 0.00032 -0.00062 0.00030 0.00012 -0.00036 0.00023 -0.00072 0.00084 -0.00012 -0.00050 -0.00069 0.00039 0.00044 0.00053 0.00058 -0.00038 -0.00046 -0.00052 -0.00060 0.00014 0.00130 -0.00096 0.00028 0.00144 -0.00082 -0.00032 -0.00033 -0.00037 -0.00038 0.00031 0.00028 0.00039 0.00035 0.00004 0.00024 0.00005 0.00025 -0.00005 -0.00023 -0.00002 -0.00020 -0.00052 -0.00116 -0.00001 0.00023 -0.00022 0.00034 0.00010 -0.00004 0.00048 0.00007 0.00039 0.00034 0.00057 0.00033 0.00008 0.00006 0.00225 -0.00010 0.00023 -0.00012 -0.00016 0.00030 -0.00014 0.00004 0.00013 -0.00016 -0.00019 0.00027 0.00023 0.00014 0.00022 -0.00066 0.00069 -0.00044 -0.00025 0.00053 -0.00110 0.00057 -0.00025 0.00124 -0.00099 -0.00039 0.00016 -0.00032 0.00006 0.00042 0.00079 0.00024 0.00008 -0.00049 -0.00066 0.00016 -0.00015 0.00047 0.00091 0.00061 0.00122 0.00057 0.00022 0.00020 -0.00015 -0.00042 -0.00004 -0.00026 0.00012 -0.00018 -0.00075 0.00016 -0.00040 0.00014 0.00068 -0.00023 0.00031 0.00382 -0.00230 -0.00064 -0.00017 -0.00020 -0.00061 0.00005 -0.00028 0.00019 -0.00027 0.00009 0.00008 0.00035 0.00011 -0.00034 0.00005 0.00172 0.00023 0.00009 -0.00032 -0.00062 0.00054 0.00007 -0.00017 0.00024 -0.00007 -0.00124 -0.00086 -0.00089 0.00165 0.00180 -0.00101 0.00101 -0.00106 0.00006 0.00066 -0.00146 0.00080 -0.00096 0.00208 -0.00111 -0.00089 -0.00053 0.00007 0.00050 0.00095 0.00137 -0.00014 -0.00038 -0.00102 -0.00125 0.00030 0.00115 -0.00050 0.00119 0.00205 0.00040 0.00025 -0.00011 -0.00017 -0.00053 -0.00011 0.00024 0.00013 0.00047 -0.00014 -0.00051 0.00022 -0.00015 0.00009 0.00044 -0.00025 0.00010 3.66156 2.65171 1.86991 2.68106 2.68729 2.82231 2.66332 2.07150 2.65706 2.07155 2.07669 2.07664 2.67752 2.07412 2.67441 2.06663 1.93942 2.06697 2.10767 2.10854 2.11338 2.08567 2.08412 2.11596 2.08416 2.08306 1.95265 1.79744 1.79757 1.98178 1.98117 1.93604 2.08364 2.09723 2.10232 2.08306 2.12468 2.07544 2.14408 2.03577 2.10334 -0.01480 3.12894 -0.00526 3.13002 3.13847 -0.00944 0.00555 -3.13025 -3.13818 0.00920 1.56974 -0.45570 -2.68825 -1.56967 2.68808 0.45553 0.00294 -3.13911 -3.13234 0.00879 -0.00349 3.13933 3.13231 -0.00805 -3.14015 -0.00077 0.00191 3.14128 3.14055 0.00105 -0.00224 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000846 0.000146 0.005351 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642515e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 6 9 16 4 5 6 7 10 8 11 12 13 9 14 9 15 1.9356 1.4044 0.9899 1.4188 1.4222 1.4938 1.4093 1.0963 1.406 1.0964 1.0989 1.0989 1.4167 1.0975 1.4154 1.0936 -DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 4 4 5 3 3 7 3 3 8 1 1 1 3 3 12 4 4 9 5 5 9 2 2 7 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 16 5 6 6 7 10 10 8 11 11 3 12 13 12 13 13 9 14 14 9 15 15 7 8 8 111.0218 118.4154 120.7556 120.8289 121.1232 119.4689 119.4068 121.2451 119.3997 119.3543 111.9496 103.035 103.0441 113.4528 113.4094 110.9846 119.3259 120.2235 120.4505 119.3131 121.8185 118.8683 122.9017 116.5217 120.5765 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002 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 16 16 5 5 6 6 4 4 6 6 4 4 4 5 5 5 3 3 10 10 3 3 11 11 4 4 14 14 5 5 15 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 8 7 10 7 10 8 11 8 11 1 12 13 1 12 13 9 14 9 14 9 15 9 15 2 8 2 8 2 7 2 -0.7966 179.3055 -0.3057 179.3083 179.7666 -0.6194 0.3262 -179.3286 -179.7462 0.599 89.9223 -26.1756 -153.9968 -90.0036 153.8985 26.0773 0.1544 -179.8515 -179.4599 0.5342 -0.1937 179.857 179.4611 -0.4881 -179.9089 -0.0151 0.0971 179.9909 179.9349 0.0346 -0.1143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.52730000000003 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.487100 0.000000 2.694503 4.150779 0.000000 3.487616 3.658349 1.394712 0.000000 3.486969 3.658846 1.394969 2.416000 0.000000 1.778107 5.641976 1.491198 2.499898 2.499728 0.000000 4.686760 2.386306 2.415882 1.394958 2.789713 3.781676 0.000000 4.686343 2.387142 2.416048 2.789777 1.394925 3.781562 2.415900 0.000000 5.183090 1.361109 2.789670 2.416012 2.415968 4.280868 1.394788 1.394807 0.000000 3.554930 4.530469 2.162098 1.086790 3.405634 2.719197 2.147183 3.876505 3.396034 0.000000 3.553791 4.531198 2.162425 3.405665 1.086817 2.718943 3.876468 2.147125 3.395996 4.311800 0.000000 2.360075 6.125739 2.147130 2.657471 3.364690 1.095199 4.028138 4.525976 4.789173 2.472464 3.703272 0.000000 2.360106 6.125681 2.147146 3.364577 2.657259 1.095186 4.525793 4.027826 4.788905 3.703205 2.472313 1.762900 0.000000 5.469348 2.641118 3.395717 2.146948 3.876316 4.645559 1.086664 3.405452 2.162135 2.458077 4.963097 4.717915 5.464162 0.000000 5.472668 2.635774 3.398416 3.876261 2.150941 4.649230 3.402739 1.086497 2.157947 4.963000 2.464310 5.467444 4.722589 4.307803 0.000000 6.853948 0.972649 4.559354 3.778910 4.327934 6.027394 2.390313 3.188204 1.912201 4.473418 5.287246 6.375748 6.625274 2.217106 3.579520 0.000000 3.9572156 0.6841569 0.6370632 -9.91334 -9.91168 -9.91137 -9.90629 -9.16370 -6.98921 -6.97544 -6.97540 -1.00034 -0.80869 -0.77831 -0.69455 -0.69322 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-0.34246 -0.10833 0.33871 0.00319 0.00300 0.01705 -0.03410 -0.00577 0.05272 0.01882 0.02692 0.02359 -0.05710 -0.00458 -0.00972 -0.00672 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22406 0.97364 1.01238 1.07993 0.92181 1.79822 1.80300 1.78754 0.22806 0.22752 0.22847 0.86171 0.92440 0.73144 0.88217 0.96473 0.62037 1.13224 0.85949 0.94758 0.88093 1.05385 1.12462 1.30653 0.27792 0.30959 0.51493 1.17431 0.81406 0.75436 0.32566 0.89080 0.92470 0.80894 -0.20097 -0.23395 0.21152 1.17437 0.81404 0.75545 0.52260 0.92167 0.94193 0.76350 0.07504 0.14683 0.23148 1.17438 0.81405 0.75564 0.52586 0.92427 0.94145 0.76069 0.07216 0.13677 0.23628 1.17426 0.81409 0.72245 0.87899 0.88169 0.98898 0.80389 0.12106 0.33500 0.11014 1.17428 0.81412 0.74644 0.51751 0.92843 0.91456 0.81726 0.13370 0.09700 0.27423 1.17430 0.81412 0.75026 0.51616 0.92590 0.92865 0.79616 0.07046 0.13290 0.24274 1.17439 0.81403 0.78057 0.26241 0.77897 0.97753 0.80854 -0.00034 -0.09731 0.18246 0.51953 0.23813 0.51925 0.23511 0.51401 0.21728 0.51384 0.21628 0.51868 0.25863 0.51495 0.22962 0.49330 0.15153 1.3693 -1.5924 -1.5823 2.6296 -62.8886 -51.7193 -62.5625 -6.4492 5.9431 -0.7788 -3.8318 7.3375 -3.5057 -6.4492 5.9431 -0.7788 102.7824 1.2705 -15.0420 31.2763 -23.2624 -18.5988 20.7269 0.2852 -6.6701 -2.7643 -1818.6935 -283.8046 -165.3303 -82.0868 97.0791 1.5197 -0.0049 48.9235 0.2287 -309.3033 -314.3913 -86.9457 -9.7897 26.8660 0.2644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.705258 0.000000 2.852994 4.239667 0.000000 3.655734 3.746207 1.418846 0.000000 3.659844 3.690655 1.422160 2.440506 0.000000 1.935589 5.733281 1.493821 2.532263 2.536040 0.000000 4.866737 2.478120 2.463027 1.409339 2.824411 3.830955 0.000000 4.868190 2.398163 2.464452 2.826983 1.405956 3.831819 2.459775 0.000000 5.365580 1.404445 2.836654 2.439068 2.434884 4.330472 1.416698 1.415416 0.000000 3.693366 4.640697 2.178434 1.096339 3.436009 2.741960 2.169221 3.923294 3.431413 0.000000 3.698335 4.562328 2.180680 3.435027 1.096360 2.745547 3.920745 2.165633 3.427159 4.343690 0.000000 2.431775 6.263150 2.178464 2.712004 3.434287 1.098889 4.102537 4.614021 4.873063 2.504423 3.762524 0.000000 2.431898 6.238998 2.177923 3.430440 2.714308 1.098868 4.612415 4.101603 4.871510 3.759331 2.506721 1.811062 0.000000 5.655771 2.745716 3.455760 2.178988 3.921927 4.710023 1.097516 3.455125 2.188048 2.500136 5.018259 4.805451 5.566221 0.000000 5.671189 2.587861 3.464255 3.920297 2.189499 4.723635 3.440673 1.093585 2.166554 5.016569 2.520123 5.577223 4.822609 4.345106 0.000000 7.141509 0.989855 4.717267 3.939709 4.417126 6.193720 2.543018 3.243059 1.987377 4.663446 5.372600 6.591620 6.812935 2.388023 3.561637 0.000000 3.7702439 0.6411856 0.6008290 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13089 LenC2= 2481 LenP2D= 8888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.88D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.529957117224 -805.578000066244 -0.048042949020 -805.671078376529 -0.093078310286 -805.669806525687 0.001271850842 -805.678343710009 -0.008537184322 -805.678540480996 -0.000196770987 -805.678552281219 -0.000011800223 -805.678555821177 -0.000003539958 -805.678458756606 0.000097064571 -805.678458962481 -0.000000205875 -805.678458858147 0.000000104335 -805.678459039486 -0.000000181340 -805.678459041099 -0.000000001613 -805.678459041168 -0.000000000068 -805.678459041186 -0.000000000019 -805.678459041181 0.000000000005 -805.678459041 16 8.033209003600e+02 -2.851014213081e+03 7.661599394091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031848. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38740038e-01 -6.26509390e-01 -6.22525364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.028573344 0.000017947 0.039554798 0.026153466 0.016624612 0.004203860 -0.016728223 -0.000728518 -0.008052637 0.004019897 -0.008339865 0.000392625 0.006109642 0.006083074 0.000823348 0.016189696 -0.000273925 -0.036896541 -0.006689222 -0.012683802 -0.000857825 0.003683128 0.017207491 0.000871751 -0.013220408 -0.002038818 -0.001903137 -0.004199058 -0.004535531 -0.000564214 -0.003661162 0.004606095 -0.000481810 -0.002071459 -0.004527888 -0.000240044 -0.001957069 0.004514150 -0.000219614 0.005110478 -0.006696726 0.000752619 0.005295914 0.003126404 0.000779238 0.010537725 -0.012354700 0.001837585 0.039554798 0.011803541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.690622846162 -805.690643753625 -0.000020907463 -805.690642075299 0.000001678326 -805.690644885263 -0.000002809965 -805.690644932209 -0.000000046946 -805.690644948993 -0.000000016783 -805.690644950650 -0.000000001657 -805.690644950777 -0.000000000128 -805.690644950798 -0.000000000020 -805.690644950805 -0.000000000008 -805.690644951 10 8.026527260040e+02 -2.826188051616e+03 7.542136331660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21030895. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.39239 0.68690 -0.12919 -0.15083 -0.24898 -1.47132 -0.84439 0.32216 0.10457 0.05067 -1.10183 0.06632 0.51356 0.05544 -0.03811 0.46223 0.08199 0.15431 -0.32750 -0.12484 0.34909 -0.00089 0.00136 0.01591 -0.02317 -0.00615 0.04636 0.01835 0.02841 0.02045 -0.05053 -0.00800 -0.00686 -0.00446 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22403 0.97401 1.01268 1.07849 0.93428 1.79674 1.80271 1.78771 0.22872 0.22806 0.22922 0.83629 0.91485 0.72382 0.89886 0.99235 0.69472 1.13231 0.85943 0.94957 0.89869 1.02406 1.12494 1.30356 0.28104 0.33259 0.52149 1.17436 0.81412 0.75491 0.35280 0.88302 0.91194 0.80569 -0.20337 -0.24521 0.21086 1.17442 0.81406 0.75629 0.54165 0.91335 0.93483 0.75344 0.07792 0.13190 0.23337 1.17442 0.81407 0.75611 0.54444 0.91745 0.93357 0.75062 0.07675 0.12941 0.23667 1.17445 0.81407 0.72808 0.88095 0.86257 0.98351 0.74468 0.12331 0.31276 0.14772 1.17433 0.81417 0.74586 0.52768 0.91629 0.90904 0.81019 0.10985 0.09598 0.27159 1.17434 0.81414 0.75135 0.53291 0.91990 0.92086 0.78853 0.06844 0.12269 0.24205 1.17450 0.81406 0.77900 0.31822 0.75718 0.96543 0.79538 -0.00454 -0.08084 0.19169 0.51486 0.24784 0.51483 0.24557 0.51108 0.22316 0.51090 0.22227 0.51281 0.26363 0.51061 0.23378 0.48384 0.15956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.101378 -0.427695 0.540897 -0.331229 -0.333502 -0.772094 -0.374981 -0.335212 0.289931 0.237296 0.239599 0.265765 0.266835 0.223555 0.255607 0.356606 0.00000 8.43823400e-01 -6.34716187e-01 -7.20262522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1448 -1.6133 -1.8307 3.2487 -63.9518 -51.6851 -63.0846 -6.5588 7.3604 -0.8507 -4.3780 7.8887 -3.5108 -6.5588 7.3604 -0.8507 124.4049 1.2129 -16.0930 32.5785 -24.7066 -21.1603 23.0010 0.2943 -7.2585 -3.0832 -1938.8908 -288.8532 -179.3365 -89.6437 125.0061 1.4566 -0.6917 59.3954 -0.6389 -329.5435 -337.2150 -90.2980 -11.5997 31.2515 -0.2087 0 -805.690645 5.246E-9 2.858E-4 -3.2549082,5.865075,-2.6101668,-4.8763407,5.472293,-0.6324862 C01 [X(C7H7Cl1O1)] 0.8438234 -0.6347162 -0.7202625 @ -0.000161167 0.000004640 0.000323579 -0.000862194 -0.000619545 -0.000152086 0.000161676 0.000011180 0.000055714 -0.000203012 -0.000209627 -0.000006223 -0.000272081 0.000118884 -0.000014733 0.000375300 0.000035798 -0.000198333 -0.000094381 0.000138052 -0.000036622 0.000070440 -0.000422815 0.000001196 0.001176225 0.000675068 0.000235354 0.000061383 0.000042962 -0.000017101 0.000054288 -0.000040133 -0.000013365 -0.000103991 0.000033575 -0.000094197 -0.000108176 -0.000040408 -0.000098940 -0.000029290 -0.000071732 0.000003391 -0.000108254 0.000088121 -0.000007277 0.000043233 0.000255979 0.000019642 135.52730000000003 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000035684 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.52730000000003 0 1 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21697.inp" -scrdir="/scratch/" chk=000035684-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 000035684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 (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| 0.001190 0.000286 0.006500 0.002409 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.524635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.6310510726 112 256 112 37 37 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 6.705258 0.000000 2.852994 4.239668 0.000000 3.655734 3.746207 1.418845 0.000000 3.659845 3.690655 1.422160 2.440506 0.000000 1.935589 5.733281 1.493820 2.532263 2.536040 0.000000 4.866737 2.478121 2.463027 1.409338 2.824410 3.830955 0.000000 4.868190 2.398164 2.464452 2.826982 1.405955 3.831818 2.459775 0.000000 5.365579 1.404446 2.836654 2.439068 2.434884 4.330472 1.416698 1.415415 0.000000 3.693366 4.640697 2.178434 1.096340 3.436009 2.741959 2.169221 3.923294 3.431413 0.000000 3.698335 4.562328 2.180680 3.435026 1.096360 2.745547 3.920745 2.165632 3.427159 4.343690 0.000000 2.431776 6.263150 2.178463 2.712004 3.434286 1.098889 4.102537 4.614020 4.873062 2.504423 3.762524 0.000000 2.431898 6.238998 2.177923 3.430440 2.714307 1.098868 4.612415 4.101602 4.871509 3.759331 2.506720 1.811062 0.000000 5.655771 2.745717 3.455760 2.178988 3.921927 4.710023 1.097517 3.455125 2.188048 2.500136 5.018259 4.805450 5.566221 0.000000 5.671189 2.587862 3.464255 3.920296 2.189499 4.723635 3.440673 1.093585 2.166554 5.016569 2.520122 5.577222 4.822609 4.345106 0.000000 7.141509 0.989855 4.717267 3.939709 4.417126 6.193720 2.543017 3.243059 1.987378 4.663446 5.372600 6.591619 6.812935 2.388023 3.561637 0.000000 C7H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.52730000000003 AuxInfo=1/0/N:4,5,7,8,6,3,9,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:16ClOC3C3C3CC3C3C3HHHHHHH/rB:;;s3;s3;s1s3;s4;s5;s2s7s8;s4;s5;s6;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 3.7702442 0.6411855 0.6008290 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= 2628 NPrTT= 13089 LenC2= 2481 LenP2D= 8888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.88D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -805.553812587731 -805.590563834086 -0.036751246355 -805.681726061449 -0.091162227363 -805.682258617273 -0.000532555824 -805.690423386709 -0.008164769436 -805.690710692964 -0.000287306255 -805.690727157454 -0.000016464490 -805.690733543018 -0.000006385564 -805.690659798971 0.000073744047 -805.690659883079 -0.000000084109 -805.690659856231 0.000000026849 -805.690659997763 -0.000000141532 -805.690660001123 -0.000000003360 -805.690660001221 -0.000000000098 -805.690660001233 -0.000000000012 -805.690660001238 -0.000000000005 -805.690660001 16 8.026527338775e+02 -2.826188104555e+03 7.542136596040e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21030855. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21021651. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.28D+02 1.49D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 7.31D+01 2.74D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 3.41D-01 6.76D-02. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 1.84D-04 1.57D-03. 33 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 3.26D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 3.74D-12 1.81D-07. 1 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.11D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 232 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.687 2.073 82.634 4.293 0.266 51.093 256.654 0.971 165.956 12.305 -0.261 85.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.100S Fri May 5 11:41:59 2017 -100.67233 -18.80563 -9.98287 -9.95672 -9.92584 -9.92377 -9.92293 -9.92123 -9.91575 -9.15081 -6.97649 -6.96305 -6.96300 -0.98321 -0.79522 -0.75096 -0.69373 -0.69174 -0.61547 -0.57587 -0.54442 -0.50603 -0.45150 -0.43709 -0.40657 -0.39215 -0.38084 -0.37574 -0.35932 -0.34712 -0.33073 -0.30709 -0.29582 -0.24452 -0.24332 -0.23834 -0.20809 -0.06717 -0.05198 0.00096 0.02193 0.07916 0.08394 0.11147 0.13040 0.14100 0.14410 0.14971 0.15818 0.18100 0.20501 0.21470 0.24640 0.27805 0.28599 0.28868 0.30679 0.32164 0.33754 0.34360 0.34938 0.35901 0.36830 0.38127 0.38655 0.40607 0.41611 0.42522 0.43093 0.47769 0.48886 0.50750 0.51671 0.61038 0.62575 0.62980 0.64798 0.67982 0.68612 0.70472 0.72776 0.73458 0.74096 0.83614 0.86247 0.90025 0.92652 0.95754 0.97286 1.02290 1.03465 1.04410 1.09690 1.12611 1.15332 1.23542 1.30142 1.43846 1.70166 5.91716 5.91738 5.93634 8.64972 22.25730 22.49196 22.55623 22.57353 22.63700 22.67370 22.76006 41.50446 217.52008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C C C H H H H H H H -0.101412 -0.427706 0.540770 -0.331192 -0.333445 -0.771993 -0.374962 -0.335220 0.289900 0.237291 0.239586 0.265760 0.266829 0.223571 0.255619 0.356604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O C C C C C C C -0.101412 -0.071102 0.540770 -0.093901 -0.093859 -0.239404 -0.151390 -0.079601 0.289900 0.00000 -8.95055975e-01 -6.24759486e-01 6.64946924e-01 1.32686802e+02 2.07294531e+00 8.26338523e+01 4.29257577e+00 2.65667014e-01 5.10925003e+01 -11.6688 0.0014 0.0016 0.0027 4.4370 16.1004 52.3300 80.1982 188.4743 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 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 52.3015 80.1975 188.4742 290.8669 343.3565 381.6448 402.1090 409.6276 465.1953 507.6798 600.3797 634.3487 725.5682 751.1924 808.9530 828.3776 841.8780 899.5361 936.8521 962.3614 1002.8925 1090.9993 1131.0633 1145.8962 1179.9389 1233.1263 1239.4830 1254.4940 1318.6202 1398.3619 1430.6511 1461.1995 1505.9937 1595.3285 1624.9912 3068.1977 3117.2430 3134.2063 3143.7588 3150.0930 3175.2202 3577.5313 4.5441 9.5088 7.9594 2.5831 6.6098 1.1232 3.2849 2.9240 5.7278 3.5222 4.0200 6.6823 4.0697 4.4124 1.3449 4.3567 1.7355 1.5224 1.3695 1.3599 2.7801 1.3170 1.1237 1.3345 1.1052 2.0005 1.2421 3.5000 1.2941 6.0560 3.0381 1.1284 2.8321 6.4528 6.3726 1.0575 1.0880 1.0905 1.0967 1.1113 1.0957 1.0660 0.0073 0.0360 0.1666 0.1288 0.4591 0.0964 0.3129 0.2891 0.7303 0.5349 0.8537 1.5843 1.2623 1.4670 0.5185 1.7614 0.7247 0.7258 0.7082 0.7421 1.6475 0.9236 0.8470 1.0324 0.9066 1.7923 1.1243 3.2453 1.3258 6.9771 3.6638 1.4195 3.7845 9.6761 9.9144 5.8656 6.2288 6.3112 6.3861 6.4971 6.5084 8.0387 1.7557 1.2989 3.2365 2.9951 9.8179 147.5819 11.7178 0.3278 22.4515 35.1775 108.2933 0.6198 5.3807 2.3318 17.5792 26.5445 46.8600 1.0668 0.0794 0.1026 0.7895 32.1413 52.5638 211.2045 8.6333 7.4793 39.4542 66.2718 8.0048 14.1251 8.5412 5.8215 44.7043 22.7906 92.9827 23.6525 14.1732 10.7009 8.7235 8.8456 4.7568 48.3414 17 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.18 0.00 0.01 0.09 -0.01 0.00 -0.14 0.00 -0.10 -0.10 0.14 0.10 -0.10 -0.14 0.00 -0.21 0.00 -0.11 -0.02 0.15 0.10 -0.03 -0.14 0.00 0.01 0.00 -0.18 -0.13 0.25 0.18 -0.13 -0.25 0.00 -0.33 -0.20 0.00 -0.33 0.20 -0.19 0.01 0.26 0.18 0.00 -0.26 -0.07 0.11 0.10 0.27 0.00 0.16 -0.19 0.00 0.36 -0.03 0.00 -0.26 -0.04 0.00 -0.24 -0.04 0.00 -0.24 -0.07 0.00 -0.09 -0.08 0.00 -0.08 -0.08 0.00 -0.08 -0.12 0.00 0.06 -0.03 0.00 -0.28 -0.03 0.00 -0.29 -0.17 0.01 -0.02 -0.17 0.00 -0.03 -0.09 0.00 -0.02 -0.10 0.00 -0.01 -0.22 0.00 0.45 0.26 0.00 -0.07 -0.03 0.00 -0.30 -0.04 0.00 -0.05 -0.11 0.01 0.13 -0.12 -0.01 0.13 0.01 0.00 -0.18 -0.15 0.01 0.24 -0.15 0.00 0.24 -0.13 0.00 0.09 -0.14 0.00 0.15 -0.14 0.00 0.15 0.01 0.00 -0.18 0.01 -0.01 -0.17 -0.16 0.00 0.31 -0.15 0.00 0.29 0.00 0.00 -0.43 0.00 0.01 0.00 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