Gaussian 09 GINC-KIMIK2035 CBGUSER 000042836 EM64L-G09RevD.01 12-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 353.3921999999999 0 1 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7480.inp" -scrdir="/scratch/" chk=000042836.chk nprocshared=4 mem=7GB #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 000042836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 18 12 13 16 18 19 8 10 9 11 9 12 13 11 14 15 16 17 18 20 19 21 17 22 19 1.7353 1.7262 1.7303 1.7289 1.7289 1.3719 1.3718 1.3719 1.3719 1.394 1.3944 1.3943 1.3942 1.3944 1.3944 1.3951 1.3951 1.3952 1.0875 1.3951 1.0874 1.3961 1.0884 1.396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 2 2 9 10 10 18 11 11 19 3 3 12 13 13 16 4 4 14 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 9 17 17 18 20 20 19 21 21 12 17 17 16 22 22 14 19 19 15 18 18 115.7245 115.7196 122.141 117.6578 120.2012 122.1418 117.6523 120.2059 122.1381 117.6676 120.1943 122.135 117.6694 120.1956 119.4492 120.8907 119.6601 121.5383 118.7988 119.6628 119.6726 119.6192 120.7082 119.6693 119.6096 120.7211 122.3612 117.5031 120.1357 120.1344 119.8346 120.0311 117.7557 122.1156 120.1287 117.7483 122.1122 120.1395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 2 2 9 9 10 10 20 20 11 11 21 21 3 3 12 12 4 4 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 2 17 2 17 7 15 7 15 18 20 18 20 19 21 19 21 3 17 3 17 16 22 16 22 4 19 4 19 5 18 5 18 13 22 13 22 5 15 5 15 0.0095 -179.9907 -0.0192 179.9909 -0.0091 179.9911 -0.0007 -179.9955 0.0047 -179.9954 -179.9951 0.0048 -0.0917 179.9955 179.9081 -0.0048 0.0576 179.9998 -179.9423 0.0 0.0155 -179.9897 -179.9949 -0.0001 179.9949 -0.0018 0.0048 -179.9919 179.9951 0.0031 0.0001 -179.9919 0.1422 -179.9116 -179.9462 0.0 179.9391 -0.0514 -0.0047 -179.9952 -179.9493 -0.0095 0.0473 179.9871 -179.9575 -0.0048 0.0344 179.987 179.9535 -0.056 0.0047 179.9953 -0.1028 179.9467 179.9601 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 47989 LenC2= 7839 LenP2D= 24414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.56D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02115 0.02134 0.02144 0.02145 0.02145 0.02146 0.02147 0.02148 0.02149 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02159 0.15825 0.16000 0.16007 0.16542 0.23315 0.23994 0.24380 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25030 0.25104 0.25495 0.29347 0.32024 0.32536 0.32623 0.32915 0.35002 0.35108 0.35182 0.39246 0.42431 0.42465 0.42715 0.44906 0.45738 0.46397 0.46495 0.46499 0.46526 0.46993 0.47336 0.47837 0.50007 0.50598 0.51481 RFO step: Lambda=-4.50503304D-06. 1 2 0.00062738 0.00000046 0.00000026 0.00000016 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 3.39547 3.40694 3.40951 3.41138 3.41146 2.66914 2.68280 2.67021 2.67966 2.68055 2.66472 2.65805 2.67341 2.64617 2.64661 2.67275 2.66121 2.66796 2.06472 2.66777 2.06491 2.65869 2.06399 2.66843 2.02642 2.02452 2.12623 2.05481 2.10214 2.13261 2.06839 2.08218 2.12888 2.05203 2.10228 2.12772 2.05451 2.10095 2.07462 2.12835 2.08022 2.08490 2.08784 2.11044 2.08350 2.08761 2.11208 2.08370 2.08729 2.11220 2.10415 2.06904 2.11000 2.08139 2.10028 2.10152 2.06666 2.11894 2.09759 2.06644 2.11839 2.09836 0.00006 -3.14156 -0.00002 3.14154 -0.00004 3.14156 0.00007 -3.14155 -0.00003 3.14156 3.14159 0.00000 0.00009 -3.14149 -3.14153 0.00007 -0.00003 3.14153 3.14156 -0.00006 -0.00004 3.14158 3.14158 0.00002 -3.14157 0.00001 -0.00001 3.14157 -3.14156 0.00001 0.00000 3.14157 -0.00012 3.14152 3.14147 -0.00008 -3.14157 0.00002 0.00005 -3.14154 3.14154 -0.00003 -0.00004 3.14158 3.14154 -0.00003 -0.00003 3.14158 -3.14153 0.00007 0.00002 -3.14157 0.00009 -3.14152 -3.14152 0.00005 -0.00045 0.00023 -0.00002 -0.00024 -0.00024 -0.00023 0.00017 -0.00042 0.00016 -0.00015 0.00008 -0.00014 -0.00066 0.00023 0.00023 -0.00043 -0.00016 -0.00018 -0.00005 -0.00018 -0.00006 0.00030 -0.00014 -0.00020 -0.00030 -0.00026 0.00012 -0.00011 -0.00001 0.00016 -0.00006 -0.00010 0.00014 -0.00020 0.00006 0.00014 -0.00021 0.00007 -0.00006 0.00003 0.00004 -0.00001 -0.00025 0.00025 -0.00012 0.00002 0.00009 -0.00012 0.00002 0.00010 0.00013 -0.00022 0.00009 -0.00028 0.00007 0.00021 -0.00020 0.00014 0.00006 -0.00020 0.00015 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00115 0.00104 0.00091 0.00091 0.00043 0.00068 0.00023 0.00065 -0.00023 -0.00006 -0.00022 -0.00050 0.00017 0.00017 -0.00037 -0.00019 -0.00013 -0.00019 -0.00014 -0.00018 -0.00037 -0.00016 -0.00067 -0.00059 -0.00059 0.00025 0.00005 -0.00029 0.00036 0.00001 -0.00038 0.00027 -0.00038 0.00011 0.00030 -0.00042 0.00012 -0.00018 -0.00006 0.00024 -0.00048 -0.00048 0.00097 -0.00033 0.00019 0.00014 -0.00033 0.00020 0.00013 -0.00022 -0.00019 0.00041 -0.00095 0.00050 0.00046 -0.00023 0.00001 0.00022 -0.00024 0.00002 0.00022 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00154 0.00026 -0.00053 -0.00115 -0.00116 -0.00067 0.00004 -0.00096 0.00004 -0.00014 0.00026 -0.00013 -0.00111 0.00043 0.00043 -0.00068 -0.00018 -0.00028 0.00000 -0.00026 -0.00003 0.00106 -0.00032 0.00007 -0.00084 -0.00074 0.00036 -0.00048 0.00012 0.00042 -0.00022 -0.00020 0.00044 -0.00063 0.00019 0.00036 -0.00061 0.00025 -0.00016 0.00020 -0.00004 0.00021 -0.00071 0.00051 -0.00032 -0.00010 0.00042 -0.00035 -0.00013 0.00049 0.00060 -0.00083 0.00023 -0.00061 -0.00019 0.00079 -0.00070 0.00057 0.00013 -0.00069 0.00058 0.00011 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00005 -0.00013 -0.00003 -0.00010 0.00001 0.00009 0.00000 0.00009 0.00004 0.00001 0.00000 -0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00008 0.00004 0.00015 0.00011 0.00001 0.00001 -0.00007 -0.00008 0.00004 0.00005 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 -0.00007 -0.00006 -0.00003 -0.00002 -0.00006 -0.00006 -0.00007 -0.00007 -0.00120 0.00141 0.00051 -0.00024 -0.00025 -0.00024 0.00073 -0.00073 0.00069 -0.00037 0.00021 -0.00035 -0.00161 0.00060 0.00060 -0.00105 -0.00037 -0.00041 -0.00019 -0.00040 -0.00021 0.00069 -0.00048 -0.00061 -0.00143 -0.00133 0.00061 -0.00043 -0.00018 0.00078 -0.00020 -0.00058 0.00071 -0.00101 0.00030 0.00067 -0.00104 0.00037 -0.00035 0.00015 0.00020 -0.00028 -0.00120 0.00148 -0.00065 0.00009 0.00056 -0.00069 0.00007 0.00061 0.00038 -0.00102 0.00064 -0.00156 0.00031 0.00125 -0.00093 0.00059 0.00034 -0.00093 0.00060 0.00033 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00005 -0.00010 -0.00002 -0.00007 0.00001 0.00007 0.00000 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00006 0.00002 0.00011 0.00007 0.00001 0.00001 -0.00005 -0.00005 0.00004 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00001 -0.00006 -0.00005 -0.00006 -0.00005 3.39427 3.40834 3.41002 3.41113 3.41121 2.66890 2.68353 2.66949 2.68034 2.68019 2.66493 2.65770 2.67180 2.64677 2.64720 2.67170 2.66084 2.66755 2.06453 2.66737 2.06470 2.65938 2.06350 2.66782 2.02499 2.02318 2.12683 2.05438 2.10197 2.13339 2.06819 2.08160 2.12958 2.05103 2.10257 2.12838 2.05347 2.10133 2.07427 2.12849 2.08042 2.08463 2.08665 2.11191 2.08284 2.08770 2.11264 2.08301 2.08736 2.11281 2.10453 2.06802 2.11064 2.07983 2.10058 2.10277 2.06573 2.11952 2.09793 2.06551 2.11899 2.09868 0.00004 -3.14154 -0.00004 3.14155 -0.00004 3.14154 0.00005 -3.14156 0.00000 -3.14159 3.14159 0.00000 0.00004 -3.14159 -3.14155 0.00001 -0.00002 -3.14159 3.14156 -0.00001 -0.00001 -3.14159 3.14159 0.00001 3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00000 3.14159 -0.00005 3.14154 3.14158 -0.00001 -3.14156 0.00002 0.00000 3.14159 3.14158 0.00000 -0.00002 3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00003 -3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000656 0.000146 0.002488 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.218490e-06 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 4 5 6 6 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 17 18 12 13 16 18 19 8 10 9 11 9 12 13 11 14 15 16 17 18 20 19 21 17 22 19 1.7968 1.8029 1.8042 1.8052 1.8053 1.4124 1.4197 1.413 1.418 1.4185 1.4101 1.4066 1.4147 1.4003 1.4005 1.4144 1.4083 1.4118 1.0926 1.4117 1.0927 1.4069 1.0922 1.4121 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002 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 8 9 6 6 9 7 7 8 6 6 11 7 7 10 1 1 8 2 2 9 10 10 18 11 11 19 3 3 12 13 13 16 4 4 14 5 5 15 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 11 9 12 12 8 13 13 11 14 14 10 15 15 8 16 16 9 17 17 18 20 20 19 21 21 12 17 17 16 22 22 14 19 19 15 18 18 116.1055 115.9963 121.8238 117.7322 120.444 122.1897 118.5101 119.3003 121.9756 117.5729 120.4515 121.9092 117.7149 120.3758 118.8671 121.9452 119.1877 119.4562 119.6247 120.9191 119.3755 119.611 121.0135 119.387 119.593 121.02 120.5587 118.5472 120.8941 119.2548 120.3369 120.4083 118.4106 121.4061 120.1832 118.3984 121.3746 120.2269 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 10 10 8 8 11 11 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 14 14 6 6 11 11 7 7 10 10 1 1 8 8 2 2 9 9 10 10 20 20 11 11 21 21 3 3 12 12 4 4 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 10 10 9 9 11 11 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 9 12 11 14 8 13 10 15 7 13 7 13 1 16 1 16 2 17 2 17 7 15 7 15 18 20 18 20 19 21 19 21 3 17 3 17 16 22 16 22 4 19 4 19 5 18 5 18 13 22 13 22 5 15 5 0.0034 -179.9982 -0.0014 179.9968 -0.0021 179.9981 0.0041 -179.9978 -0.0016 -180.0018 179.9999 -0.0003 0.0052 -179.9942 -179.9963 0.0043 -0.0019 -180.0037 179.9983 -0.0035 -0.0024 -180.0005 179.9994 0.0013 180.0013 0.0005 -0.0004 179.9987 -179.9984 0.0003 -0.0002 179.9985 -0.0068 179.9959 179.9927 -0.0047 -179.9987 0.001 0.0031 180.0028 179.9971 -0.0016 -0.002 179.9993 179.9969 -0.0018 -0.0017 179.9995 -179.9964 0.0039 0.001 -179.9987 0.0054 -179.9959 -179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.3921999999999 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.258092 0.000000 3.212312 5.352749 0.000000 7.536049 8.826375 10.146743 0.000000 8.778369 7.595705 10.613071 3.234206 0.000000 2.899530 5.148205 5.108554 5.041555 5.886004 0.000000 5.127634 2.945063 5.885730 5.886213 5.041447 2.853728 0.000000 2.708324 4.018923 4.026726 6.267493 6.617275 1.371850 2.420827 0.000000 4.008930 2.727914 4.515304 6.617441 6.267407 2.420742 1.371937 1.394003 0.000000 4.269186 5.228380 6.320557 3.983997 4.514432 1.371841 2.420923 2.323280 2.709475 0.000000 5.192711 4.315666 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97485 1.00917 1.09654 0.91353 1.80432 1.78140 1.80238 0.22650 0.22866 0.22742 0.95163 0.65641 0.91802 0.91479 0.50231 0.94871 0.74383 1.22402 0.97469 1.00935 1.09442 0.91801 1.80416 1.78176 1.80246 0.22655 0.22851 0.22743 0.94889 0.66238 0.91894 0.93146 0.50022 0.95195 0.74383 1.22402 0.97466 1.00954 1.09325 0.91948 1.78507 1.80088 1.80247 0.22826 0.22685 0.22744 0.70449 0.90675 0.91880 0.56501 0.86581 0.95394 0.74382 1.22403 0.97461 1.00958 1.09264 0.91829 1.78998 1.79610 1.80243 0.22773 0.22735 0.22747 0.76800 0.84504 0.91817 0.65612 0.77821 0.95494 0.74382 1.22403 0.97461 1.00958 1.09257 0.91843 1.78757 1.79852 1.80242 0.22793 0.22715 0.22747 0.73725 0.87591 0.91807 0.60944 0.82492 0.95488 1.13221 0.85939 0.94426 0.89336 0.98276 1.18958 1.30875 0.12004 0.34523 0.45236 1.13220 0.85939 0.94363 0.89367 0.98247 1.19013 1.30960 0.11966 0.34153 0.45290 1.17420 0.81395 0.76917 0.17938 0.84191 0.88898 0.88742 -0.16153 -0.06096 0.19732 1.17420 0.81395 0.76849 0.18786 0.82000 0.90708 0.89363 -0.13272 -0.06545 0.19722 1.17425 0.81398 0.77239 0.23002 0.82373 0.91057 0.87618 -0.08759 0.01915 0.20945 1.17425 0.81397 0.77244 0.23051 0.84864 0.88674 0.87450 -0.10695 0.03319 0.20865 1.17423 0.81390 0.72708 0.76162 0.94129 0.80447 0.88573 0.07411 -0.05635 0.25036 1.17426 0.81391 0.73406 0.74729 0.95554 0.80518 0.86632 0.13996 -0.07259 0.25785 1.17427 0.81404 0.74627 0.55934 0.89685 0.95912 0.80075 -0.01828 0.19241 0.21665 1.17427 0.81404 0.74626 0.55902 0.89684 0.95892 0.80118 -0.00809 0.18332 0.21700 1.17430 0.81392 0.74084 0.64520 0.82504 0.92828 0.86095 -0.10893 0.02887 0.24451 1.17430 0.81403 0.74858 0.50828 0.93628 0.90809 0.80083 0.11673 0.01824 0.20840 1.17430 0.81395 0.74190 0.63808 0.85765 0.89386 0.86307 0.00673 -0.11140 0.24518 1.17430 0.81395 0.74207 0.63795 0.84176 0.91010 0.86234 -0.00146 -0.10356 0.24510 0.50778 0.19810 0.50782 0.19826 0.50860 0.20608 -0.7499 0.6343 -0.0003 0.9822 -147.7720 -141.7233 -142.3643 -3.3915 -0.0001 0.0012 -3.8188 2.2299 1.5889 -3.3915 -0.0001 0.0012 -58.6093 16.8244 0.0255 12.3140 29.9561 0.0104 -1.0646 6.5849 -0.0052 0.0014 -9599.4563 -2577.3363 -149.8826 -137.1804 -0.0934 -64.9831 -0.0156 -0.0145 -0.0299 -1981.9468 -1631.7192 -477.7840 0.0216 0.0224 -20.3651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420671 0.000000 3.282497 5.535408 0.000000 7.704045 9.011510 10.385965 0.000000 8.975935 7.755125 10.876370 3.292655 0.000000 2.952596 5.251422 5.214665 5.175993 6.033073 0.000000 5.243963 2.985696 6.034684 6.032603 5.176521 2.916035 0.000000 2.768276 4.099093 4.107429 6.439805 6.794340 1.412448 2.478760 0.000000 4.098542 2.779010 4.622640 6.790340 6.438905 2.473881 1.413016 1.418488 0.000000 4.369104 5.331648 6.476810 4.078313 4.613687 1.419679 2.476465 2.403163 2.785993 0.000000 5.310626 4.401600 6.813580 4.614833 4.078464 2.478718 1.418013 2.791196 2.400802 1.414707 0.000000 1.796806 4.624241 2.801867 7.591582 8.186498 2.416001 3.760697 1.410110 2.455104 3.690453 4.201299 0.000000 4.617868 1.802873 4.081877 8.182217 7.599722 3.744462 2.423307 2.437917 1.406579 4.192402 3.691193 2.821368 0.000000 5.109756 6.685195 7.626414 2.770798 4.123288 2.411779 3.751221 3.678419 4.186286 1.400293 2.443399 4.827175 5.592677 0.000000 6.660640 5.154950 8.193716 4.123764 2.770580 3.752912 2.412357 4.191715 3.678139 2.442676 1.400525 5.601821 4.834596 2.832591 0.000000 2.813927 4.090522 1.804233 8.857484 9.117147 3.711712 4.231071 2.435988 2.818621 4.839142 5.041816 1.414356 2.428805 6.087734 6.409350 0.000000 4.122631 2.782728 2.767814 9.125100 8.869615 4.236424 3.723902 2.824514 2.448926 5.049541 4.849725 2.454230 1.408254 6.415876 6.100208 1.406918 0.000000 6.506397 7.206725 8.888291 1.805223 2.811990 3.708929 4.227454 4.830835 5.031135 2.427674 2.809844 6.090111 6.409139 1.411825 2.448272 7.266817 7.412069 0.000000 7.171402 6.549844 9.136176 2.812378 1.805264 4.227873 3.708749 5.034609 4.828729 2.808657 2.427928 6.411906 6.093620 2.447822 1.411724 7.403055 7.277647 1.412074 0.000000 4.817513 7.471100 7.664944 2.907585 4.997260 2.615554 4.633310 4.018518 4.821009 2.160215 3.430305 4.931895 6.201967 1.092600 3.925111 6.293660 6.840085 2.185544 3.443912 0.000000 7.453004 4.870838 8.640214 4.997723 2.907375 4.635531 2.617470 4.827690 4.020598 3.429807 2.160315 6.215874 4.946167 3.925217 1.092703 6.836164 6.308033 3.444359 2.185607 5.017676 0.000000 4.988236 2.918707 2.894272 10.183712 9.773379 5.328583 4.596978 3.916730 3.437491 6.115761 5.820686 3.444011 2.174826 7.491788 7.006169 2.174382 1.092215 8.452051 8.241467 7.931725 7.102417 0.000000 0.4249083 0.1184710 0.0926412 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= 211 211 212 212 212 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 9870 NPrTT= 47989 LenC2= 7773 LenP2D= 24095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 211 211 211 211 211 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2908.35428372738 -2908.40532408587 -0.051040358483 -2908.52515908463 -0.119834998763 -2908.53128327542 -0.006124190793 -2908.56488714688 -0.033603871459 -2908.56609757625 -0.001210429362 -2908.56641156547 -0.000313989221 -2908.56641726440 -0.000005698929 -2908.56641929639 -0.000002031995 -2908.56658271979 -0.000163423398 -2908.56658300959 -0.000000289800 -2908.56658244612 0.000000563464 -2908.56658327795 -0.000000831830 -2908.56658329458 -0.000000016627 -2908.56658329542 -0.000000000835 -2908.56658329556 -0.000000000143 -2908.56658329549 0.000000000067 -2908.56658329553 -0.000000000035 -2908.56658330 18 2.900874936555e+03 -1.083837952076e+04 3.051865331668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95049228e-01 2.49535886e-01 -1.09904199e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.000265153 -0.030749352 0.000013635 0.004780508 0.036045813 -0.000001623 -0.031126402 -0.017115579 -0.000005770 0.031644175 -0.020050397 0.000011561 0.033895850 0.016092429 -0.000007752 -0.005613126 -0.027406584 -0.000007740 0.000714118 0.027675648 -0.000014938 -0.017279131 0.000958302 0.000027151 -0.014040778 0.006371762 0.000032754 0.025527233 -0.003689200 0.000001656 0.024734651 0.001937260 -0.000004292 -0.001669156 0.007868627 -0.000075276 -0.007855821 -0.023963399 -0.000043709 -0.007635377 -0.003244801 0.000009130 -0.006865151 0.003953703 0.000001968 0.012996308 0.017568961 0.000066523 -0.006442351 0.004317804 0.000003467 -0.015612909 0.005663198 -0.000058839 -0.016333152 -0.003788080 0.000049182 -0.001051914 -0.003357074 -0.000003036 -0.000645757 0.003484128 0.000000439 -0.002386970 0.001426831 0.000005509 0.036045813 0.013295896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2908.58695973501 -2908.58701110038 -0.000051365375 -2908.58700243613 0.000008664251 -2908.58701928323 -0.000016847096 -2908.58701955959 -0.000000276365 -2908.58701960211 -0.000000042513 -2908.58701960980 -0.000000007693 -2908.58701961033 -0.000000000531 -2908.58701961048 -0.000000000150 -2908.58701961049 -0.000000000008 -2908.58701961047 0.000000000022 -2908.58701961 11 2.899410429122e+03 -1.074996548688e+04 3.008565782796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 939524096 MDV= 548273022 LenX= 548273022 LenY= 548216885 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734381 -100.733161 -100.732600 -100.729124 -100.729088 -18.859226 -18.858390 -10.027574 -10.024012 -10.017723 -10.017434 -10.008113 -10.007038 -10.005825 -10.003259 -10.002941 -9.959018 -9.957024 -9.956904 -9.213041 -9.211917 -9.211459 -9.208005 -9.207949 -7.039660 -7.038314 -7.037804 -7.034284 -7.034250 -7.024891 -7.023976 -7.023766 -7.023289 -7.023087 -7.022690 -7.019865 -7.019820 -7.019251 -7.019209 -1.059825 -1.027299 -0.871967 -0.857478 -0.830294 -0.810245 -0.801395 -0.796913 -0.777192 -0.732914 -0.724077 -0.693372 -0.685787 -0.636616 -0.615127 -0.586690 -0.568553 -0.555245 -0.511800 -0.490406 -0.478584 -0.467236 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0.800454 0.818905 0.830770 0.839602 0.852402 0.866062 0.867596 0.895010 0.919178 0.924158 0.933250 0.964254 0.983117 0.992261 1.003710 1.020242 1.075817 1.080017 1.111934 1.146743 1.155037 1.173831 1.227840 1.242404 1.289715 1.347265 1.417321 1.722053 1.764249 5.832562 5.833553 5.835170 5.835962 5.851040 5.868120 5.870087 5.871488 5.874184 5.883622 5.886738 5.896682 5.899451 5.936432 5.938611 8.696837 8.758700 8.837557 8.886592 8.898023 22.182378 22.237370 22.455193 22.482225 22.516905 22.541602 22.595572 22.615761 22.629359 22.639308 22.739146 22.749986 41.508472 41.510418 217.587185 217.658460 217.746178 217.801164 217.813726 137.016861 137.016872 137.016858 137.016859 137.016861 29.115241 29.115240 15.954886 15.954592 15.955534 15.954307 15.954812 15.955768 15.955031 15.956461 15.955734 15.953919 15.953285 15.953641 21.398654 21.398497 21.398325 21.398328 21.398303 20.478493 20.478639 20.478553 20.478603 20.478621 20.498285 20.499033 20.498144 20.498051 20.498608 20.498345 20.497974 20.497984 20.498278 20.498339 2.410178 2.697818 1.808977 1.944184 2.425213 2.482185 2.725944 2.607851 2.479257 2.087640 2.220178 2.336081 2.286424 1.985253 1.642085 1.949705 1.798661 1.947334 1.528799 2.096144 1.547480 1.828512 1.312923 1.852450 1.347995 2.214421 1.108532 1.897676 2.054162 1.833421 2.448546 2.147909 1.886827 1.442661 1.767913 2.302717 1.739401 2.036182 2.172614 2.335242 2.307305 2.448366 2.576404 2.554783 2.195541 1.752073 1.907255 1.970790 2.114383 1.673502 2.734889 1.588693 1.792086 2.674569 1.967786 2.854355 2.884658 3.018981 2.761163 1.989303 2.219353 2.732174 2.344072 1.267576 1.822391 2.469129 1.874713 1.604414 1.425926 1.788400 1.561512 1.218342 1.238355 1.641504 1.290615 1.630343 1.567257 1.381982 2.412514 1.379244 1.909921 2.025352 1.431525 2.262042 1.895708 1.893364 1.840885 1.451721 1.815254 2.479278 1.469349 2.014470 1.510102 2.053181 2.290497 2.259825 2.464009 2.214171 1.543204 1.586305 2.101162 1.902646 1.533800 2.577539 2.765081 2.807310 2.732230 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Cl Cl Cl O O C C C C C C C C C C C C H H H 0.075520 0.050967 0.049469 0.045509 0.045434 -0.227935 -0.225191 0.470161 0.435751 0.257881 0.264068 -0.376443 -0.421790 -0.341416 -0.342763 -0.152956 -0.233749 -0.123318 -0.122555 0.294119 0.293918 0.285318 0.00000 -18.85923 -18.85839 -10.02757 -10.02401 -10.01772 -10.01743 -10.00811 -10.00704 -10.00583 -10.00326 -10.00294 -9.95902 -9.95702 -9.95690 -9.21304 -9.21192 -9.21146 -9.20801 -9.20795 -7.03966 -7.03831 -7.03780 -7.03428 -7.03425 -7.02489 -7.02398 -7.02377 -7.02329 -7.02309 -7.02269 -7.01987 -7.01982 -7.01925 -7.01921 -1.05982 -1.02730 -0.87197 -0.85748 -0.83029 -0.81025 -0.80140 -0.79691 -0.77719 -0.73291 -0.72408 -0.69337 -0.68579 -0.63662 -0.61513 -0.58669 -0.56855 -0.55524 -0.51180 -0.49041 -0.47858 -0.46724 -0.45983 -0.44883 -0.43766 -0.43018 -0.40532 -0.40345 -0.40195 -0.39455 -0.38917 -0.38563 -0.38489 -0.37569 -0.34398 -0.33110 -0.32805 -0.31825 -0.30843 -0.30500 -0.30155 -0.29412 -0.28424 -0.28270 -0.28133 -0.26060 -0.25656 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73438 -100.73316 -100.73260 -100.72912 -100.72909 -18.85923 -18.85839 -10.02757 -10.02401 -10.01772 -10.01743 -10.00811 -10.00704 -10.00583 -10.00326 -10.00294 -9.95902 -9.95702 -9.95690 -9.21304 -9.21192 -9.21146 -9.20801 -9.20795 -7.03966 -7.03831 -7.03780 -7.03428 -7.03425 -7.02489 -7.02398 -7.02377 -7.02329 -7.02309 -7.02269 -7.01987 -7.01982 -7.01925 -7.01921 -1.05982 -1.02730 -0.87197 -0.85748 -0.83029 -0.81025 -0.80140 -0.79691 -0.77719 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97512 1.00931 1.09890 0.91565 1.80428 1.78014 1.80257 0.22666 0.22908 0.22755 0.94918 0.63595 0.91870 0.92599 0.52283 0.95776 0.74385 1.22400 0.97497 1.00963 1.09560 0.92297 1.80396 1.78055 1.80263 0.22681 0.22902 0.22763 0.94331 0.64139 0.91849 0.94591 0.52972 0.96503 0.74385 1.22400 0.97492 1.00979 1.09502 0.92290 1.78457 1.79997 1.80264 0.22865 0.22718 0.22763 0.69339 0.89197 0.91858 0.59909 0.87443 0.96588 0.74385 1.22400 0.97490 1.00980 1.09484 0.92121 1.78868 1.79594 1.80259 0.22819 0.22764 0.22765 0.74682 0.83938 0.91787 0.67441 0.80242 0.96651 0.74385 1.22400 0.97490 1.00980 1.09477 0.92133 1.78609 1.79854 1.80259 0.22843 0.22741 0.22765 0.71344 0.87282 0.91778 0.62821 0.84877 0.96652 1.13233 0.85929 0.94950 0.91458 0.95855 1.16498 1.30809 0.15408 0.35280 0.46295 1.13233 0.85930 0.94906 0.91456 0.95791 1.16546 1.30941 0.15219 0.34882 0.46267 1.17430 0.81399 0.76738 0.23919 0.82543 0.87251 0.87513 -0.15527 -0.07773 0.20528 1.17429 0.81400 0.76610 0.23879 0.80673 0.89053 0.88192 -0.13168 -0.07844 0.20347 1.17434 0.81400 0.77074 0.27372 0.80492 0.89717 0.86700 -0.07472 -0.00952 0.21356 1.17434 0.81400 0.77067 0.27359 0.83123 0.87252 0.86587 -0.09833 0.00499 0.21283 1.17434 0.81394 0.72503 0.78427 0.92464 0.78117 0.87358 0.05389 -0.04613 0.25006 1.17438 0.81393 0.73159 0.77765 0.94041 0.77242 0.85683 0.09618 -0.06050 0.25667 1.17430 0.81407 0.74744 0.56654 0.88729 0.95917 0.79612 -0.00920 0.18702 0.21932 1.17430 0.81407 0.74734 0.56669 0.88735 0.95877 0.79669 0.00010 0.17830 0.21971 1.17441 0.81396 0.73856 0.68041 0.79659 0.90988 0.85070 -0.09519 -0.00570 0.24561 1.17433 0.81407 0.74994 0.52087 0.93316 0.90124 0.79753 0.12107 0.03530 0.21206 1.17442 0.81399 0.73914 0.67483 0.83044 0.87405 0.85082 0.00660 -0.12412 0.24582 1.17442 0.81399 0.73932 0.67450 0.81236 0.89235 0.85029 0.00233 -0.12055 0.24575 0.50404 0.20090 0.50403 0.20123 0.50491 0.20687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.052495 0.014542 0.015548 0.013297 0.013102 -0.257164 -0.251703 0.459776 0.434296 0.268788 0.278291 -0.334792 -0.359558 -0.342069 -0.343316 -0.109234 -0.259582 -0.085991 -0.084750 0.295062 0.294737 0.288226 0.00000 -3.23609095e-01 2.54985842e-01 -1.03255101e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8225 0.6481 0.0000 1.0472 -149.2876 -142.3957 -143.4378 -3.6355 0.0002 0.0000 -4.2472 2.6447 1.6025 -3.6355 0.0002 0.0000 -67.6975 16.6862 -0.0161 13.1659 33.4582 -0.0069 -1.7300 7.1799 -0.0050 -0.0005 -10071.5725 -2692.9710 -151.6929 -158.0418 0.0397 -70.1628 0.0410 0.0318 0.0475 -2073.8681 -1712.5831 -500.5668 0.0137 0.0106 -23.9424 0 -2908.5870196 3.488E-9 3.308E-4 -3.1576908,1.9662601,1.1914307,-2.7029161,0.0001665,-0.0000108 C01 [X(C12H3Cl5O2)] -0.3236091 0.2549858 -0.0000103 @ 0.000036765 0.000450050 -0.000001650 -0.000049158 0.000242381 -0.000000250 -0.000027159 0.000109775 0.000002352 -0.000253968 0.000044230 -0.000001523 -0.000255091 -0.000031040 0.000001527 -0.000338028 -0.000319035 0.000000949 -0.000455997 0.000232995 0.000001238 0.000336507 0.000220708 -0.000000335 0.000440829 0.000058557 0.000000136 -0.000039024 0.001194007 0.000002094 -0.000159217 -0.001177979 -0.000001150 -0.000464150 -0.000222923 -0.000001604 0.000107011 -0.000757296 -0.000001510 0.000371063 -0.000381663 0.000001324 0.000416673 0.000347135 -0.000001903 0.000655499 -0.000668143 -0.000000764 -0.000436259 0.000706941 0.000001089 0.000018778 0.000217161 -0.000000168 0.000004144 -0.000237815 0.000000075 -0.000033062 0.000048726 0.000000332 -0.000036771 -0.000060993 -0.000000024 0.000160614 -0.000015779 -0.000000236 353.3921999999999 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000042836 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H3Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.3921999999999 0 1 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7879.inp" -scrdir="/scratch/" chk=000042836-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 000042836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001216 0.000335 0.002607 0.000998 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -5.656239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.4023051097 236 528 236 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.3921999999999 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.420670 0.000000 3.282497 5.535408 0.000000 7.704046 9.011511 10.385966 0.000000 8.975934 7.755125 10.876371 3.292655 0.000000 2.952596 5.251422 5.214664 5.175994 6.033073 0.000000 5.243963 2.985696 6.034684 6.032604 5.176521 2.916034 0.000000 2.768276 4.099092 4.107430 6.439805 6.794339 1.412447 2.478760 0.000000 4.098541 2.779010 4.622639 6.790340 6.438905 2.473880 1.413016 1.418488 0.000000 4.369104 5.331649 6.476811 4.078313 4.613686 1.419679 2.476465 2.403164 2.785993 0.000000 5.310626 4.401600 6.813581 4.614833 4.078463 2.478718 1.418014 2.791196 2.400803 1.414707 0.000000 1.796806 4.624240 2.801867 7.591583 8.186498 2.416001 3.760697 1.410111 2.455103 3.690453 4.201299 0.000000 4.617867 1.802873 4.081877 8.182217 7.599722 3.744462 2.423306 2.437916 1.406578 4.192402 3.691194 2.821368 0.000000 5.109756 6.685194 7.626414 2.770799 4.123287 2.411779 3.751221 3.678419 4.186286 1.400292 2.443398 4.827175 5.592677 0.000000 6.660639 5.154950 8.193716 4.123763 2.770579 3.752913 2.412358 4.191715 3.678139 2.442676 1.400525 5.601822 4.834596 2.832591 0.000000 2.813927 4.090521 1.804234 8.857484 9.117146 3.711711 4.231070 2.435988 2.818620 4.839142 5.041816 1.414355 2.428804 6.087733 6.409350 0.000000 4.122631 2.782727 2.767815 9.125100 8.869615 4.236423 3.723901 2.824514 2.448925 5.049541 4.849725 2.454229 1.408254 6.415876 6.100208 1.406917 0.000000 6.506397 7.206724 8.888291 1.805224 2.811989 3.708929 4.227454 4.830834 5.031134 2.427674 2.809843 6.090111 6.409138 1.411825 2.448271 7.266816 7.412068 0.000000 7.171402 6.549843 9.136176 2.812378 1.805264 4.227873 3.708749 5.034609 4.828729 2.808656 2.427928 6.411906 6.093620 2.447822 1.411723 7.403055 7.277646 1.412073 0.000000 4.817512 7.471099 7.664943 2.907586 4.997260 2.615554 4.633310 4.018518 4.821009 2.160215 3.430304 4.931896 6.201966 1.092601 3.925111 6.293659 6.840084 2.185544 3.443912 0.000000 7.453004 4.870839 8.640215 4.997723 2.907375 4.635531 2.617471 4.827690 4.020599 3.429807 2.160315 6.215874 4.946167 3.925216 1.092704 6.836163 6.308032 3.444358 2.185607 5.017676 0.000000 4.988235 2.918707 2.894272 10.183713 9.773379 5.328583 4.596978 3.916730 3.437491 6.115762 5.820687 3.444011 2.174827 7.491787 7.006169 2.174382 1.092216 8.452051 8.241467 7.931725 7.102418 0.000000 C12H3Cl5O2 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 0 353.3921999999999 AuxInfo=1/0/N:17,15,14,19,18,16,13,11,10,12,9,8,5,4,3,2,1,7,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s6;s7s8;s6;s7s10;s1s8;s2s9;s10;s11;s3s12;s13s16;s4s14;s5s15s18;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4249084 0.1184710 0.0926412 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= 9870 NPrTT= 47989 LenC2= 7773 LenP2D= 24095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.03D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 211 211 211 211 211 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2908.39723203959 -2908.43481803316 -0.037585993571 -2908.53517482186 -0.100356788700 -2908.54370472680 -0.008529904937 -2908.58495541344 -0.041250686637 -2908.58638416934 -0.001428755903 -2908.58677582453 -0.000391655190 -2908.58678561755 -0.000009793021 -2908.58678907652 -0.000003458973 -2908.58704026943 -0.000251192906 -2908.58704032837 -0.000000058940 -2908.58703981129 0.000000517076 -2908.58704082369 -0.000001012396 -2908.58704083926 -0.000000015569 -2908.58704084049 -0.000000001228 -2908.58704084059 -0.000000000109 -2908.58704084069 -0.000000000095 -2908.58704084062 0.000000000069 -2908.58704084 18 2.899410483800e+03 -1.074996569941e+04 3.008565869658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 939524096 MDV= 548272646 LenX= 548272646 LenY= 548216509 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725548. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.89D-14 1.45D-09 XBig12= 6.75D+02 1.47D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.89D-14 1.45D-09 XBig12= 1.33D+02 3.09D+00. 66 vectors produced by pass 2 Test12= 1.89D-14 1.45D-09 XBig12= 9.66D-01 1.39D-01. 66 vectors produced by pass 3 Test12= 1.89D-14 1.45D-09 XBig12= 2.38D-03 6.25D-03. 66 vectors produced by pass 4 Test12= 1.89D-14 1.45D-09 XBig12= 1.81D-06 1.84D-04. 30 vectors produced by pass 5 Test12= 1.89D-14 1.45D-09 XBig12= 3.25D-10 1.95D-06. 2 vectors produced by pass 6 Test12= 1.89D-14 1.45D-09 XBig12= 9.34D-14 2.88D-08. 2 vectors produced by pass 7 Test12= 1.89D-14 1.45D-09 XBig12= 3.58D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 364 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.459 -3.178 211.850 0.000 0.005 63.631 533.734 -12.155 453.168 0.001 0.011 91.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.600S 2017-05-12T07:55:33.000+02:00 -100.73439 -100.73317 -100.73260 -100.72912 -100.72908 -18.85922 -18.85839 -10.02757 -10.02401 -10.01772 -10.01743 -10.00811 -10.00704 -10.00583 -10.00326 -10.00294 -9.95902 -9.95702 -9.95690 -9.21304 -9.21192 -9.21146 -9.20800 -9.20794 -7.03966 -7.03832 -7.03780 -7.03428 -7.03425 -7.02489 -7.02398 -7.02377 -7.02329 -7.02309 -7.02269 -7.01986 -7.01982 -7.01925 -7.01920 -1.05982 -1.02730 -0.87197 -0.85748 -0.83030 -0.81025 -0.80139 -0.79691 -0.77719 -0.73291 -0.72408 -0.69337 -0.68579 -0.63662 -0.61513 -0.58669 -0.56855 -0.55524 -0.51180 -0.49040 -0.47858 -0.46724 -0.45983 -0.44883 -0.43766 -0.43018 -0.40532 -0.40345 -0.40195 -0.39455 -0.38917 -0.38563 -0.38489 -0.37568 -0.34398 -0.33110 -0.32805 -0.31825 -0.30843 -0.30500 -0.30155 -0.29413 -0.28424 -0.28270 -0.28133 -0.26060 -0.25656 -0.23688 -0.21150 -0.09299 -0.08252 -0.08202 -0.08003 -0.06341 -0.05389 -0.03943 -0.01465 -0.00558 0.00999 0.05041 0.07416 0.08752 0.09281 0.11465 0.12507 0.12669 0.15063 0.16627 0.17687 0.17861 0.20518 0.21254 0.21603 0.21675 0.24453 0.25911 0.26987 0.28485 0.28760 0.29541 0.30230 0.30811 0.31343 0.31581 0.32524 0.32951 0.33542 0.33885 0.34703 0.35128 0.35572 0.35735 0.36517 0.37238 0.37822 0.38084 0.38559 0.40905 0.40994 0.44145 0.44303 0.45258 0.47212 0.47525 0.48205 0.49229 0.50232 0.51825 0.55399 0.55758 0.56411 0.58013 0.60496 0.60711 0.61333 0.61975 0.63470 0.64216 0.64713 0.65202 0.66723 0.66865 0.68510 0.69422 0.69882 0.70044 0.72045 0.73241 0.76083 0.80047 0.81891 0.83076 0.83959 0.85239 0.86605 0.86760 0.89501 0.91918 0.92416 0.93325 0.96426 0.98312 0.99226 1.00372 1.02024 1.07581 1.08002 1.11193 1.14674 1.15504 1.17384 1.22784 1.24240 1.28972 1.34727 1.41732 1.72206 1.76425 5.83256 5.83355 5.83516 5.83597 5.85103 5.86812 5.87010 5.87148 5.87419 5.88361 5.88675 5.89668 5.89946 5.93643 5.93860 8.69684 8.75870 8.83755 8.88660 8.89802 22.18238 22.23737 22.45519 22.48223 22.51691 22.54160 22.59557 22.61576 22.62936 22.63931 22.73915 22.74999 41.50847 41.51042 217.58719 217.65846 217.74617 217.80117 217.81372 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C H H H 0.052475 0.014501 0.015550 0.013299 0.013111 -0.257189 -0.251729 0.459772 0.434366 0.268823 0.278274 -0.334814 -0.359497 -0.342070 -0.343324 -0.109221 -0.259614 -0.085959 -0.084783 0.295064 0.294737 0.288229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C 0.052475 0.014501 0.015550 0.013299 0.013111 -0.257189 -0.251729 0.459772 0.434366 0.268823 0.278274 -0.334814 -0.359497 -0.047007 -0.048586 -0.109221 0.028614 -0.085959 -0.084783 0.00000 3.16608673e-01 2.63611515e-01 1.03599646e-05 3.16458892e+02 -3.17756190e+00 2.11849647e+02 -1.39332183e-04 5.10503948e-03 6.36314745e+01 0.0019 0.0028 0.0029 3.1825 3.9871 5.6022 26.3444 43.1982 73.3397 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 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 26.3400 43.1978 73.3386 92.5219 130.9364 137.2763 155.0172 155.7666 180.8427 188.9840 201.9398 245.6619 264.9621 284.6496 316.7308 333.8201 338.3355 366.5443 393.6489 430.8387 443.9613 516.6438 519.5191 522.8866 562.8607 580.7086 581.9032 590.3806 639.1965 658.5677 681.1660 695.9537 758.4411 795.1173 838.7777 845.2087 871.5601 877.5317 908.4336 931.2435 1098.1417 1103.6051 1114.2039 1174.9628 1214.6408 1221.6743 1266.0188 1351.5514 1358.3206 1371.0314 1398.0674 1420.9372 1465.6290 1561.2069 1568.9702 1593.8292 1623.0889 3182.3506 3185.4696 3187.2729 17.7772 19.7991 25.5785 24.0132 10.0839 11.3646 11.0351 29.1821 29.0185 29.3970 17.5890 7.6872 21.5303 6.9671 27.3446 14.2673 11.8595 12.2276 16.2796 11.1419 3.0950 8.2424 11.7928 5.0582 7.1414 11.3025 10.8696 11.9752 9.3054 4.0962 8.6468 6.9281 8.7734 8.5232 1.3997 1.4248 1.3835 10.1938 9.1311 11.2000 1.6889 8.5239 6.1083 1.9183 4.7133 1.2892 5.9496 8.3692 10.7118 8.5041 9.5131 4.3550 3.9408 9.9486 9.6959 10.4846 9.2166 1.0927 1.0932 1.0933 0.0073 0.0218 0.0811 0.1211 0.1019 0.1262 0.1562 0.4172 0.5591 0.6186 0.4226 0.2733 0.8906 0.3326 1.6162 0.9367 0.7999 0.9679 1.4863 1.2185 0.3594 1.2962 1.8753 0.8148 1.3330 2.2456 2.1685 2.4592 2.2400 1.0467 2.3638 1.9771 2.9735 3.1748 0.5802 0.5997 0.6192 4.6250 4.4397 5.7226 1.2000 6.1167 4.4679 1.5603 4.0971 1.1337 5.6184 9.0074 11.6444 9.4183 10.9554 5.1808 4.9875 14.2868 14.0626 15.6923 14.3055 6.5201 6.5358 6.5437 0.0330 0.0146 0.0051 0.0124 0.0184 0.0451 1.0534 0.1161 0.0487 0.0387 0.3541 0.0022 0.0926 0.2652 0.0709 0.1131 0.2648 2.6307 9.9550 2.1692 9.8916 18.1275 3.5913 8.9245 1.2260 2.2262 6.8110 0.3864 4.7474 0.0637 9.8591 0.8874 27.0400 70.9452 20.4737 0.1232 54.3466 14.6457 148.8196 134.3173 104.8348 28.1944 30.1031 20.7607 0.5433 0.2691 127.6528 57.3101 51.4365 34.8640 289.3899 423.4722 438.7170 35.0875 2.8956 4.6475 5.0169 4.4468 2.0423 3.5698 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.17 0.00 0.00 0.25 0.00 0.00 -0.43 0.00 0.00 -0.38 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 -0.06 0.00 0.00 0.29 0.00 0.00 -0.20 0.00 0.00 0.29 0.00 0.00 -0.07 0.00 0.00 0.44 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 -0.40 0.00 0.00 0.19 0.00 0.00 0.56 0.00 0.00 0.36 0.00 0.00 -0.36 0.00 0.00 0.02 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 -0.31 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.23 0.00 0.00 0.05 0.00 0.00 0.00 0.00 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