Gaussian 09 GINC-KIMIK2125 CBGUSER 000097935 EM64L-G09RevD.01 21-Jun-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 207.0123999999999 0 1 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000097935.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 000097935 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 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 7 12 4 13 5 6 14 7 15 16 8 9 17 18 10 19 11 20 12 21 12 22 23 24 25 1.778 1.721 1.436 1.4159 1.5463 1.4915 1.0985 1.5265 1.0986 1.0943 1.3947 1.3949 1.0929 1.0942 1.3949 1.0866 1.3949 1.0868 1.3949 1.0871 1.395 1.087 1.0952 1.0949 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 4 3 3 3 5 5 6 4 4 4 7 7 15 4 4 8 1 1 1 5 5 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 3 3 23 23 24 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25 110.9869 107.7747 108.7362 107.28 114.5583 109.5693 108.6785 115.0794 109.1737 111.4255 109.5946 105.4435 105.6739 120.0006 119.9938 120.0056 112.1139 106.4355 107.5473 111.2896 110.7606 108.4898 119.9933 121.6297 118.3709 120.0028 120.7857 119.2113 120.0098 119.2072 120.7826 119.9961 119.2019 120.802 120.0093 119.9983 119.9923 112.8536 107.2842 111.0899 107.2076 111.7461 106.2543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 4 3 3 3 6 6 6 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 14 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10 -55.2757 -179.9989 62.6347 -39.5906 -157.4538 86.8126 175.3723 -60.9342 55.4068 -63.4728 60.2207 176.5616 58.9481 -177.3584 -61.0174 30.5792 -149.3706 -90.0455 90.0047 147.0517 -32.8981 -178.5351 62.3797 -58.3984 57.9944 -61.0908 178.1311 -55.3249 -174.41 64.8118 -179.9438 0.9665 0.006 -179.0837 179.9551 0.0709 0.0053 -179.8789 -0.0205 -179.8098 179.0986 -0.6908 -0.002 -179.9778 179.884 -0.0918 179.9881 0.0238 -0.2259 179.8098 -179.9768 -0.0125 -0.0015 179.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5488 LenP2D= 18165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.13D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00262 0.00409 0.01105 0.01359 0.01672 0.02155 0.02156 0.02156 0.02157 0.02159 0.02162 0.02168 0.02195 0.03603 0.04763 0.04897 0.05324 0.05669 0.05705 0.08213 0.08251 0.10126 0.10685 0.12241 0.14379 0.15916 0.16000 0.16000 0.16006 0.16026 0.16054 0.16098 0.16218 0.17653 0.19283 0.20713 0.22002 0.22216 0.22642 0.23205 0.24979 0.24996 0.25087 0.28461 0.29905 0.32313 0.32480 0.33760 0.33861 0.34002 0.34223 0.34334 0.34347 0.34526 0.34552 0.34929 0.35152 0.35189 0.35204 0.35843 0.41686 0.42259 0.42500 0.44796 0.46388 0.46479 0.46740 0.52252 RFO step: Lambda=-3.84491313D-07. 1 2 3 0.00267324 0.00000329 0.00000000 0.00000257 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 A41 A42 A43 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 3.58373 3.44886 2.78576 2.76663 2.94913 2.87532 2.10697 2.88873 2.08829 2.08898 2.67876 2.67454 2.07663 2.08204 2.66745 2.06771 2.67259 2.07278 2.66296 2.06705 2.65903 2.06669 2.09875 2.08124 2.09508 1.99623 1.92273 1.85871 1.90829 1.96456 1.89809 1.91076 1.95942 1.89533 1.90697 1.92004 1.90029 1.88013 2.09547 2.10964 2.07788 1.92069 1.83521 1.82971 1.97262 1.96879 1.92657 2.10780 2.08216 2.09282 2.11149 2.09650 2.07514 2.07329 2.10911 2.10078 2.06914 2.11035 2.10366 2.07873 2.07774 2.12668 1.94221 1.84370 1.96316 1.90700 1.90419 1.90192 -1.27373 2.87414 0.81123 -0.91345 -2.98110 1.22928 3.14021 -1.01608 1.03023 -1.07138 1.05551 3.10182 1.04906 -3.10724 -1.06093 0.74904 -2.41382 -1.35966 1.76066 2.81032 -0.35255 -3.06073 1.17666 -1.02421 1.10971 -0.93609 -3.13696 -0.94690 -2.99269 1.08962 3.11391 -0.05878 -0.00680 3.10370 -3.10831 0.04405 0.01222 -3.11860 -0.00397 3.13385 -3.11429 0.02354 -0.00665 -3.13988 3.12430 -0.00893 -3.13964 0.00980 0.00571 -3.12804 -3.13830 -0.00454 -0.00503 3.12873 -0.00024 0.00010 0.00008 0.00000 -0.00012 0.00008 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00003 -0.00013 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00002 -0.00008 0.00005 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00007 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00006 0.00005 0.00004 -0.00002 0.00002 0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00114 -0.00038 0.00012 -0.00023 -0.00033 0.00022 0.00017 0.00027 0.00000 0.00011 0.00006 0.00007 0.00008 0.00010 -0.00008 0.00007 -0.00009 0.00008 0.00010 0.00007 0.00014 0.00006 0.00020 -0.00001 0.00015 -0.00019 0.00027 -0.00053 -0.00001 0.00014 0.00016 -0.00004 -0.00033 0.00047 -0.00010 -0.00022 0.00021 -0.00001 0.00012 0.00011 -0.00022 0.00012 0.00052 0.00031 -0.00038 -0.00028 -0.00017 0.00010 -0.00004 -0.00007 0.00012 0.00000 -0.00012 0.00017 -0.00006 -0.00012 0.00015 -0.00007 -0.00008 0.00016 0.00016 -0.00032 0.00013 0.00003 0.00022 0.00001 -0.00058 0.00021 0.00037 0.00037 0.00072 -0.00018 -0.00029 -0.00068 -0.00141 -0.00158 -0.00139 -0.00181 -0.00198 -0.00179 -0.00165 -0.00182 -0.00163 0.00143 0.00169 0.00137 0.00163 0.00109 0.00136 -0.00171 -0.00220 -0.00141 -0.00193 -0.00242 -0.00163 -0.00191 -0.00240 -0.00161 0.00030 0.00019 0.00004 -0.00007 -0.00027 -0.00014 -0.00001 0.00012 -0.00010 0.00002 0.00001 0.00014 0.00004 -0.00003 -0.00009 -0.00015 0.00018 0.00014 0.00005 0.00001 -0.00015 -0.00011 -0.00008 -0.00004 -0.00043 0.00038 0.00032 0.00013 -0.00028 0.00010 -0.00010 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00008 -0.00002 0.00005 -0.00007 -0.00001 -0.00009 0.00009 0.00038 -0.00028 0.00023 -0.00018 -0.00023 -0.00030 0.00008 0.00037 -0.00017 -0.00007 0.00011 -0.00007 -0.00001 0.00008 0.00010 0.00012 0.00018 -0.00043 0.00001 0.00008 -0.00004 -0.00007 0.00011 0.00001 -0.00002 0.00001 -0.00012 0.00008 0.00004 -0.00019 0.00016 0.00003 -0.00012 -0.00013 0.00026 -0.00013 0.00001 -0.00005 0.00017 -0.00013 0.00014 0.00072 0.00015 0.00037 0.00077 0.00063 0.00047 0.00003 -0.00032 0.00005 0.00071 0.00036 0.00074 0.00043 0.00008 0.00046 0.00255 0.00218 0.00205 0.00169 0.00230 0.00193 -0.00109 -0.00104 -0.00080 -0.00088 -0.00082 -0.00058 -0.00087 -0.00081 -0.00058 -0.00029 -0.00027 0.00007 0.00009 0.00020 0.00021 -0.00017 -0.00015 0.00013 -0.00012 0.00011 -0.00014 0.00007 0.00011 0.00005 0.00010 -0.00023 -0.00024 0.00002 0.00002 0.00013 0.00014 0.00009 0.00009 -0.00156 0.00000 0.00044 -0.00009 -0.00061 0.00032 0.00007 0.00032 -0.00003 0.00008 0.00006 0.00007 0.00007 0.00007 -0.00014 0.00006 -0.00010 0.00006 0.00006 0.00004 0.00007 0.00004 0.00025 -0.00007 0.00014 -0.00029 0.00036 -0.00016 -0.00030 0.00037 -0.00003 -0.00027 -0.00063 0.00055 0.00026 -0.00039 0.00014 0.00009 0.00004 0.00010 -0.00015 0.00022 0.00064 0.00050 -0.00081 -0.00027 -0.00009 0.00006 -0.00010 0.00004 0.00013 -0.00002 -0.00011 0.00005 0.00002 -0.00008 -0.00004 0.00009 -0.00006 0.00004 0.00003 -0.00006 0.00000 0.00005 0.00017 0.00018 -0.00071 0.00035 0.00109 0.00053 0.00109 0.00058 0.00034 -0.00022 -0.00139 -0.00190 -0.00133 -0.00110 -0.00162 -0.00105 -0.00122 -0.00174 -0.00117 0.00397 0.00387 0.00342 0.00332 0.00339 0.00329 -0.00280 -0.00323 -0.00221 -0.00281 -0.00324 -0.00222 -0.00278 -0.00321 -0.00219 0.00001 -0.00008 0.00011 0.00002 -0.00007 0.00007 -0.00017 -0.00003 0.00003 -0.00010 0.00012 -0.00001 0.00011 0.00009 -0.00004 -0.00006 -0.00005 -0.00010 0.00007 0.00002 -0.00001 0.00003 0.00001 0.00005 3.58216 3.44886 2.78619 2.76654 2.94852 2.87564 2.10704 2.88904 2.08826 2.08906 2.67882 2.67461 2.07670 2.08210 2.66731 2.06777 2.67250 2.07285 2.66302 2.06709 2.65910 2.06672 2.09900 2.08117 2.09522 1.99595 1.92308 1.85855 1.90800 1.96493 1.89807 1.91049 1.95879 1.89588 1.90723 1.91965 1.90043 1.88022 2.09551 2.10975 2.07774 1.92090 1.83584 1.83020 1.97181 1.96852 1.92648 2.10786 2.08205 2.09286 2.11162 2.09648 2.07503 2.07335 2.10913 2.10070 2.06911 2.11044 2.10361 2.07877 2.07777 2.12662 1.94220 1.84375 1.96333 1.90718 1.90348 1.90228 -1.27265 2.87466 0.81232 -0.91287 -2.98076 1.22906 3.13883 -1.01798 1.02890 -1.07249 1.05389 3.10076 1.04784 -3.10897 -1.06210 0.75301 -2.40995 -1.35624 1.76398 2.81371 -0.34926 -3.06353 1.17343 -1.02642 1.10690 -0.93932 -3.13918 -0.94968 -2.99590 1.08743 3.11392 -0.05886 -0.00669 3.10372 -3.10839 0.04412 0.01204 -3.11863 -0.00395 3.13375 -3.11417 0.02353 -0.00654 -3.13980 3.12427 -0.00899 -3.13969 0.00970 0.00578 -3.12802 -3.13831 -0.00451 -0.00502 3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000038 0.008938 0.002673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.490235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 13 7 12 4 13 5 6 14 7 15 16 8 9 17 18 10 19 11 20 12 21 12 22 23 24 25 1.8964 1.8251 1.4742 1.464 1.5606 1.5216 1.115 1.5286 1.1051 1.1054 1.4175 1.4153 1.0989 1.1018 1.4116 1.0942 1.4143 1.0969 1.4092 1.0938 1.4071 1.0936 1.1106 1.1013 1.1087 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 3 3 3 5 5 6 4 4 4 7 7 15 4 4 8 1 1 1 5 5 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 3 3 23 23 24 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 9 9 5 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 23 24 25 24 25 25 114.3757 110.1641 106.496 109.3372 112.561 108.7526 109.4787 112.2664 108.5946 109.2614 110.0101 108.8784 107.7232 120.0613 120.8737 119.054 110.0473 105.1497 104.8344 113.0226 112.8036 110.3843 120.7678 119.2987 119.9095 120.9797 120.1207 118.8968 118.7909 120.8429 120.3659 118.5532 120.9139 120.5311 119.1027 119.0459 121.8499 111.2803 105.6363 112.4805 109.263 109.102 108.9722 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 13 13 13 4 4 4 3 3 3 6 6 6 14 14 14 3 3 5 5 14 14 4 4 4 15 15 15 16 16 16 4 4 9 9 4 4 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 14 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 -72.9796 164.6759 46.4802 -52.3366 -170.8044 70.4325 179.921 -58.217 59.0278 -61.3858 60.4762 177.721 60.1065 -178.0315 -60.7867 42.9168 -138.302 -77.9026 100.8787 161.0193 -20.1995 -175.3669 67.4178 -58.6831 63.5816 -53.6338 -179.7346 -54.2533 -171.4687 62.4305 178.4138 -3.3676 -0.3895 177.829 -178.0933 2.5238 0.7 -178.6829 -0.2277 179.5562 -178.4354 1.3485 -0.381 -179.9021 179.0093 -0.5117 -179.8881 0.5613 0.327 -179.2237 -179.8111 -0.2602 -0.2881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.209029 0.000000 5.144708 6.604735 0.000000 4.173368 6.002263 1.436006 0.000000 2.744980 6.792926 2.410187 1.546330 0.000000 4.806227 4.510749 2.379639 1.491514 2.555953 0.000000 1.777994 6.853199 3.804801 2.592764 1.526501 3.160858 0.000000 5.620074 4.000240 2.739224 2.500050 3.384913 1.394747 4.183000 0.000000 5.089927 4.000060 3.627590 2.500122 3.384598 1.394930 3.393613 2.415999 0.000000 6.548278 2.703469 4.103755 3.781814 4.615819 2.415819 5.150787 1.394894 2.789636 0.000000 6.099226 2.703392 4.743181 3.781928 4.615565 2.416055 4.533103 2.789906 1.394851 2.416042 0.000000 6.759237 1.720958 4.933487 4.281305 5.121447 2.789791 5.296856 2.416164 2.416033 1.394914 1.394998 0.000000 5.194059 8.004243 1.415916 2.350186 2.744323 3.652999 4.146485 4.128285 4.788526 5.507014 6.017910 6.317837 0.000000 4.482308 6.438331 2.050852 1.098514 2.176189 2.116790 2.840232 3.332680 2.624158 4.487588 3.989807 4.748262 2.592952 0.000000 2.924517 6.681673 2.658859 2.171185 1.098631 2.811556 2.159177 3.195343 3.815645 4.378426 4.849657 5.081839 3.104575 3.077350 0.000000 2.834652 7.853330 2.647940 2.196596 1.094345 3.495912 2.101779 4.303508 4.337426 5.604640 5.630701 6.164826 2.374329 2.538116 1.747627 0.000000 2.335624 5.977859 4.192483 2.885479 2.176226 2.899107 1.092857 3.828327 2.864125 4.550442 3.775305 4.528237 4.831186 3.237633 2.518175 3.031913 0.000000 2.351927 7.241469 4.119187 2.847880 2.170604 3.520676 1.094176 4.750412 3.493513 5.705114 4.710200 5.688493 4.333433 2.656195 3.073423 2.471075 1.774826 0.000000 5.809418 4.840468 2.457759 2.735090 3.461623 2.171545 4.545889 1.086605 3.411350 2.137028 3.876121 3.389531 3.745483 3.696140 3.053897 4.219470 4.371303 5.208780 0.000000 4.859065 4.849604 4.004810 2.720469 3.453604 2.163045 3.155082 3.406062 1.086779 3.876341 2.146232 3.395546 4.939491 2.450393 4.132691 4.271209 2.755186 2.925691 4.320583 0.000000 7.320938 2.866513 4.731793 4.645330 5.409068 3.395632 6.042819 2.146527 3.876704 1.087145 3.406491 2.163302 6.106310 5.426746 5.007269 6.356603 5.453539 6.679686 2.441754 4.963441 0.000000 6.593982 2.866649 5.699327 4.645217 5.409364 3.395702 5.084229 3.876851 2.146330 3.406492 1.087022 2.163481 6.913095 4.680591 5.731382 6.398079 4.270162 5.111366 4.963123 2.455581 4.313848 0.000000 5.064201 8.383976 2.099752 2.505893 2.858151 3.931869 3.993606 4.708019 4.827804 6.059719 6.153307 6.676157 1.095247 2.292401 3.537757 2.319783 4.790207 3.908160 4.534720 4.735985 6.784389 6.932386 0.000000 6.270118 8.517809 2.030968 3.250711 3.817993 4.386879 5.235272 4.669371 5.547054 5.990558 6.697372 6.885828 1.094898 3.424217 4.078498 3.446628 5.885282 5.394008 4.159261 5.756741 6.476612 7.612044 1.762920 0.000000 4.782893 8.449109 2.077551 2.843853 2.657283 4.133816 4.078418 4.491304 5.328644 5.878949 6.541029 6.772725 1.093937 3.296908 2.752297 2.085934 4.832752 4.442997 3.974659 5.510265 6.404645 7.463165 1.812199 1.751000 0.000000 0.8840362 0.2814083 0.2302177 -9.95066 -9.93905 -9.91963 -9.91835 -9.91754 -9.91570 -9.91108 -9.91029 -9.18964 -9.17249 -7.01492 -7.00155 -7.00094 -6.99795 -6.98433 -6.98412 -0.96905 -0.83374 -0.80222 -0.78410 -0.72425 -0.69702 -0.67579 -0.64314 -0.59125 -0.57288 -0.55902 -0.52982 -0.48111 -0.46235 -0.44567 -0.43089 -0.42607 -0.41739 -0.40837 -0.39215 -0.38632 -0.37450 -0.36697 -0.36204 -0.35010 -0.33184 -0.32383 -0.31303 -0.29720 -0.27776 -0.27265 -0.25733 -0.25433 -0.24239 -0.22250 -0.21109 -0.04954 -0.04609 0.00640 0.02368 0.05762 0.07962 0.08695 0.09210 0.10169 0.11191 0.12895 0.13212 0.14331 0.14580 0.15214 0.16149 0.16724 0.17190 0.17846 0.19109 0.20402 0.21167 0.22061 0.23167 0.25345 0.26168 0.27188 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70843 -100.69185 -18.77140 -9.96511 -9.96216 -9.95066 -9.93905 -9.91963 -9.91835 -9.91754 -9.91570 -9.91108 -9.91029 -9.18964 -9.17249 -7.01492 -7.00155 -7.00094 -6.99795 -6.98433 -6.98412 -0.96905 -0.83374 -0.80222 -0.78410 -0.72425 -0.69702 -0.67579 -0.64314 -0.59125 -0.57288 -0.55902 -0.52982 -0.48111 -0.46235 -0.44567 -0.43089 -0.42607 -0.41739 -0.40837 -0.39215 -0.38632 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AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.261033 0.000000 5.296026 6.742440 0.000000 4.249943 6.161653 1.474158 0.000000 2.814375 6.886576 2.488918 1.560610 0.000000 4.860930 4.640501 2.400431 1.521554 2.563728 0.000000 1.896426 6.813079 3.852698 2.565183 1.528649 3.080539 0.000000 5.504152 4.108415 2.826095 2.546645 3.294267 1.417539 3.970784 0.000000 5.311571 4.107187 3.625928 2.555056 3.509473 1.415308 3.471159 2.441541 0.000000 6.433027 2.796135 4.186864 3.849549 4.557442 2.459490 4.951165 1.411552 2.827072 0.000000 6.266113 2.793632 4.772400 3.858904 4.718004 2.462497 4.556672 2.831853 1.414276 2.461380 0.000000 6.749713 1.825058 4.970976 4.336652 5.120565 2.815443 5.172535 2.427805 2.425381 1.409177 1.407099 0.000000 5.675558 8.172780 1.464038 2.469419 3.102586 3.736546 4.480172 4.287830 4.817307 5.650035 6.069512 6.393657 0.000000 4.529522 6.628212 2.122447 1.114961 2.190300 2.165563 2.805096 3.439032 2.654462 4.611703 4.060005 4.833172 2.635082 0.000000 3.023830 6.737978 2.710551 2.180949 1.105077 2.802622 2.171187 3.032073 3.939148 4.253366 4.947013 5.049487 3.487588 3.095379 0.000000 2.919594 7.961669 2.727488 2.189906 1.105440 3.505562 2.156917 4.250609 4.438981 5.576904 5.724658 6.176849 2.778412 2.518642 1.785203 0.000000 2.427611 5.919749 4.250073 2.913448 2.204159 2.851512 1.098907 3.583132 3.027177 4.305809 3.850220 4.395418 5.147826 3.282031 2.513014 3.094128 0.000000 2.424915 7.205964 4.201758 2.842488 2.203671 3.456488 1.101766 4.601262 3.536038 5.555314 4.703839 5.573334 4.648181 2.630427 3.108956 2.548293 1.806910 0.000000 5.598173 4.970853 2.547275 2.740086 3.286120 2.173640 4.271951 1.094185 3.431022 2.174855 3.925724 3.422586 3.928827 3.777245 2.769994 4.089980 4.062884 5.018892 0.000000 5.256620 4.962093 3.974056 2.770087 3.669515 2.182726 3.414698 3.439603 1.096869 3.923787 2.168538 3.416321 4.917658 2.423689 4.354631 4.442014 3.156037 3.132655 4.342057 0.000000 7.136135 2.923188 4.854895 4.729846 5.331938 3.453952 5.807502 2.184522 3.920832 1.093836 3.448235 2.177310 6.297450 5.577106 4.846296 6.318239 5.151910 6.507201 2.518057 5.017465 0.000000 6.866374 2.922765 5.727996 4.740968 5.570603 3.456136 5.203600 3.925452 2.187574 3.449525 1.093643 2.177037 6.950222 4.757247 5.893259 6.544708 4.467861 5.185524 5.019257 2.506290 4.346550 0.000000 5.914566 8.444811 2.134737 2.702601 3.485371 3.993711 4.626684 4.820813 4.807230 6.128847 6.123160 6.663485 1.110612 2.384779 4.138944 3.111237 5.347078 4.527945 4.677888 4.673492 6.892294 6.880814 0.000000 6.677654 8.578753 2.055616 3.369420 4.080731 4.422763 5.514529 4.731828 5.545255 6.023056 6.691200 6.870801 1.101346 3.601241 4.285747 3.786852 6.119129 5.733201 4.228017 5.739657 6.539989 7.598631 1.803741 0.000000 5.131273 8.785933 2.147983 2.857080 2.895871 4.258783 4.276681 4.780206 5.388472 6.187100 6.675650 6.987853 1.108670 3.100823 3.210172 2.247157 5.080703 4.518591 4.322890 5.463951 6.800939 7.570362 1.807899 1.798901 0.000000 0.7908713 0.2787176 0.2249259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 164 164 164 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5470 LenP2D= 17968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1382.55578904703 -1382.60811112175 -0.052322074718 -1382.75339575049 -0.145284628742 -1382.75684450411 -0.003448753618 -1382.78185772703 -0.025013222921 -1382.78224828586 -0.000390558834 -1382.78228521234 -0.000036926477 -1382.78229218991 -0.000006977567 -1382.78235044908 -0.000058259169 -1382.78235043648 0.000000012594 -1382.78235055338 -0.000000116897 -1382.78235072563 -0.000000172246 -1382.78235073378 -0.000000008150 -1382.78235073413 -0.000000000352 -1382.78235073414 -0.000000000008 -1382.78235073414 -0.000000000007 -1382.78235073 16 1.378834997902e+03 -5.151545628489e+03 1.446133133841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.95086370e-01 -4.06922892e-01 5.81956917e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028343994 0.022010243 -0.020085637 0.045061227 0.009544076 -0.005916293 0.020344192 -0.011825989 -0.005358104 -0.010700512 0.010654239 0.000093411 -0.002059943 0.014944445 -0.002933693 -0.010671438 -0.003221381 -0.000661345 0.030988023 -0.018574982 0.016629100 0.002806163 -0.003056784 -0.010269284 0.001180459 0.003037536 0.003736366 0.004610820 -0.005565317 -0.009639802 0.004331495 0.009989572 0.009787823 -0.028910391 -0.006345441 0.004100628 -0.015878071 -0.025939982 -0.003980689 -0.003821309 0.004777236 0.011191841 0.004017410 -0.000329596 -0.005087870 -0.004451509 -0.005083128 0.003024023 0.005321635 0.001700627 0.000088235 -0.001418435 0.000580734 0.005956887 -0.005126931 -0.003817304 0.000673385 -0.003201592 0.001744845 0.005477645 0.004538745 -0.001285817 -0.003353422 0.004524722 0.003060059 0.002345475 -0.005461826 0.005122023 0.006749313 0.001533022 -0.007001923 0.000548425 -0.009211963 0.004882010 -0.003116417 0.045061227 0.011369762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1382.80185777329 -1382.80219715988 -0.000339386589 -1382.80219744605 -0.000000286172 -1382.80219863059 -0.000001184545 -1382.80226739599 -0.000068765397 -1382.80226751548 -0.000000119489 -1382.80226743201 0.000000083467 -1382.80226761376 -0.000000181748 -1382.80226761984 -0.000000006084 -1382.80226762001 -0.000000000166 -1382.80226762002 -0.000000000013 -1382.80226762004 -0.000000000016 -1382.80226762 12 1.377851887836e+03 -5.111662594045e+03 1.426869674104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 4160749568 MDV= 4055001509 LenX= 4055001509 LenY= 4054972168 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705175 -100.685684 -18.775752 -9.974424 -9.973138 -9.961132 -9.947497 -9.930005 -9.928058 -9.927095 -9.926275 -9.921324 -9.918130 -9.184199 -9.164349 -7.009931 -6.996260 -6.995899 -6.990075 -6.976517 -6.976337 -0.944804 -0.815383 -0.778962 -0.767343 -0.720709 -0.696640 -0.674280 -0.641115 -0.591630 -0.573047 -0.559372 -0.528449 -0.476437 -0.457100 -0.439160 -0.424838 -0.422449 -0.413701 -0.405545 -0.393572 -0.381667 -0.369840 -0.365971 -0.354745 -0.345116 -0.332333 -0.324027 -0.315329 -0.290853 -0.277354 -0.271038 -0.254797 -0.251668 -0.244917 -0.224628 -0.216900 -0.057740 -0.054975 -0.030725 -0.017188 0.041958 0.072027 0.077806 0.085213 0.096555 0.102474 0.114177 0.125998 0.138994 0.139465 0.143302 0.152854 0.162324 0.164397 0.174674 0.179999 0.191181 0.201993 0.209503 0.227846 0.238017 0.248486 0.270774 0.274580 0.277411 0.287185 0.293819 0.298232 0.320479 0.326478 0.334833 0.339643 0.345055 0.353088 0.369746 0.379183 0.390326 0.396252 0.409845 0.418440 0.420257 0.434509 0.438662 0.456870 0.490043 0.503455 0.515361 0.527316 0.555808 0.568250 0.608190 0.622614 0.641257 0.657681 0.687467 0.690379 0.698367 0.715777 0.735525 0.741414 0.786098 0.787214 0.849643 0.855830 0.876578 0.889043 0.907571 0.931077 0.949187 0.965734 1.005777 1.017767 1.026845 1.034201 1.047883 1.062379 1.070618 1.086878 1.125297 1.166477 1.191584 1.196323 1.209080 1.303245 1.336200 1.380116 1.459359 1.732577 5.872890 5.903604 5.905671 5.908105 5.909177 5.927807 8.676465 8.802665 22.291165 22.466853 22.517177 22.519763 22.558540 22.598010 22.630918 22.645744 22.687391 22.765459 41.532076 217.552508 217.703824 137.016895 137.017133 29.117950 15.959275 15.956676 15.958277 15.958629 15.954394 15.954782 15.954843 15.954719 15.954485 15.956525 21.398072 21.398339 20.479091 20.497489 20.497551 20.479802 20.497395 20.497672 2.461848 1.840917 2.085524 2.328291 2.086289 1.613103 2.070328 1.777296 1.837519 1.435654 1.577553 1.408008 1.153797 1.497967 1.349448 1.299308 1.344784 1.243472 1.371015 1.208723 1.286664 1.404904 1.632192 1.268190 1.582083 1.412725 1.430643 1.477232 1.784360 2.092722 2.374156 2.305459 2.274507 1.188121 1.741167 2.219979 1.428828 1.588390 2.449676 2.652889 1.802752 1.563858 1.248148 1.146897 1.368032 1.131129 1.579195 1.258449 1.160110 1.320313 1.422533 1.690323 1.202131 1.311352 1.378678 1.233597 1.455033 1.203436 1.172926 1.366957 1.385506 1.141075 1.307448 1.514703 1.782198 1.458933 1.484374 1.441758 1.446511 1.453899 2.129414 1.743182 1.818780 1.656058 1.832660 1.596164 2.120574 2.294813 2.089167 1.634259 2.275794 2.074796 1.965729 2.063961 1.856076 2.075791 2.426045 1.827770 2.533728 2.422165 3.411567 2.567244 2.180217 2.821510 2.775349 2.946076 2.697820 3.016377 2.792302 2.853287 2.681390 2.898372 2.966108 2.931761 3.018858 2.750930 2.832966 2.832928 3.007849 3.021808 3.053258 2.959994 2.813006 3.072381 2.707752 3.077338 2.853607 3.113336 2.645559 2.566080 2.933268 2.730315 2.806401 3.063382 2.767846 2.849340 3.023190 5.167636 16.519269 16.515602 16.521667 16.580318 16.530971 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0.00012 -0.00409 -0.00459 0.00042 -0.00121 0.00647 -0.02289 0.00831 0.00011 0.00895 0.00145 0.05157 -0.02813 0.00213 0.02287 -0.08356 -0.01812 0.03484 -0.08767 0.03677 -0.04750 -0.00212 0.02511 -0.05297 -0.02574 -0.02651 -0.01467 0.08219 -0.01064 0.02158 -0.00387 -0.00048 0.06207 0.17891 0.01736 0.02521 0.00366 -0.00046 -0.23584 -0.40573 0.73349 -0.07771 -0.52925 -0.08548 0.13140 0.81007 0.72165 -0.06562 -0.39708 -0.28165 -0.88478 0.08382 -0.78468 -0.24591 -0.38028 -0.79846 0.55708 0.41284 0.37231 -0.08131 0.05597 -0.08154 -0.11753 0.07926 -0.10480 -0.20887 0.05497 0.10230 0.38610 -0.01997 -0.03112 0.02628 -0.13931 -0.17527 -0.07268 0.00746 0.05710 0.06054 0.37556 -0.03783 0.15377 -0.15149 -0.02194 0.15441 0.02629 -0.12970 -0.21355 0.05527 0.05567 -0.00738 -0.10243 -0.02403 0.03493 0.03072 0.12372 -0.01990 0.20262 -0.06157 0.64444 0.08590 -1.20178 0.29106 -0.62288 -0.32894 0.26675 -0.73029 -0.01708 0.30903 0.69261 0.81172 0.27007 0.27055 1.10790 -0.66001 0.21120 0.52461 -1.25084 -0.40794 0.57407 0.26276 -0.54250 0.28376 -0.29483 0.17586 0.17281 0.09788 -0.00200 0.00191 -0.00696 -0.00027 -0.00557 0.01775 -0.02815 0.01209 0.00887 -0.06887 -0.09286 -0.14776 -0.02259 0.05440 -0.02953 -0.01464 0.01378 0.00906 0.02528 -0.00546 0.00254 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97399 1.01228 1.08051 0.92952 1.79444 1.79567 1.79731 0.22849 0.22839 0.22826 0.81205 0.82730 0.84860 0.81580 0.85833 0.87107 0.74383 1.22402 0.97457 1.01042 1.08766 0.92823 1.78286 1.80183 1.80286 0.22887 0.22780 0.22741 0.66994 0.90708 0.92354 0.58567 0.96318 0.96721 1.13240 0.85936 0.94411 0.92546 1.08873 1.02212 1.29498 0.30260 0.26449 0.45204 1.17446 0.81396 0.73855 0.63970 0.89693 0.72997 0.91654 0.05095 0.01251 0.17827 1.17429 0.81420 0.72883 0.60205 0.91580 0.83955 0.91179 0.18447 0.01972 0.16756 1.17438 0.81396 0.75592 0.40194 0.89193 0.81348 0.88626 -0.15802 0.11490 -0.18860 1.17446 0.81412 0.73117 0.78915 0.86187 0.83377 0.88601 0.20657 0.10306 0.20167 1.17439 0.81401 0.75392 0.55504 0.90957 0.80667 0.89458 0.07018 0.21018 0.17147 1.17439 0.81404 0.75154 0.55545 0.90639 0.80730 0.89954 0.11637 0.21588 0.19986 1.17438 0.81407 0.75302 0.52804 0.91384 0.80442 0.89786 0.02745 0.16889 0.13016 1.17438 0.81409 0.75316 0.51928 0.91063 0.81689 0.88920 0.04002 0.21322 0.07827 1.17452 0.81399 0.75163 0.64684 0.75125 0.85189 0.92568 -0.03091 0.18181 0.04048 1.17436 0.81433 0.74852 0.66869 0.77034 0.92387 0.93719 0.09323 0.19831 0.18430 0.51529 0.29203 0.50957 0.24636 0.51222 0.25743 0.51067 0.20223 0.51136 0.23726 0.51172 0.22110 0.51522 0.24763 0.51136 0.23327 0.51152 0.23222 0.51218 0.28635 0.51294 0.24674 0.51377 0.27592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H -0.069886 -0.057023 -0.286276 -0.151833 -0.358263 0.493876 -0.601847 -0.360005 -0.440766 -0.212143 -0.209136 -0.107178 -0.513152 0.192680 0.244064 0.230345 0.287099 0.251379 0.267185 0.237155 0.255369 0.256264 0.201468 0.240314 0.210309 0.00000 -7.62270614e-01 -6.44056311e-01 7.72102676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9375 -1.6370 1.9625 3.2070 -99.2157 -98.0343 -86.2542 10.1578 -5.2313 5.7485 -4.7143 -3.5328 8.2472 10.1578 -5.2313 5.7485 -38.3067 -104.3542 29.7800 9.0291 -70.8224 23.4693 6.2363 -26.5664 18.6586 1.9337 -4290.0235 -1466.8530 -402.1561 233.0083 -90.1625 220.7973 106.3842 -71.6689 110.2293 -957.3124 -735.7311 -307.9400 63.4969 -45.5746 41.3235 0 -1382.8022676 6.376E-9 7.295E-5 -3.5049908,-2.6265833,6.1315741,7.5521079,-3.8893618,4.2738813 C01 [X(C10H12Cl2O1)] -0.7622706 -0.6440563 0.7721027 @ 0.000153485 -0.000147021 0.000122739 0.000097826 0.000021270 -0.000006397 0.000048531 -0.000116855 -0.000043162 -0.000151259 0.000224919 -0.000055440 0.000045440 -0.000203433 0.000002603 0.000052493 -0.000049864 0.000012056 -0.000166649 0.000251546 -0.000099210 0.000095242 0.000049421 -0.000019267 0.000066042 -0.000007747 -0.000039353 -0.000037406 0.000000235 0.000001403 -0.000028020 0.000014629 0.000051389 -0.000151533 -0.000042869 0.000008036 0.000024448 -0.000089834 -0.000086660 0.000010403 -0.000000418 0.000010973 -0.000011877 0.000052820 0.000005763 -0.000015618 -0.000008709 0.000014009 0.000029125 -0.000053186 0.000004628 -0.000006499 -0.000014020 0.000011281 -0.000022585 -0.000007252 0.000007392 -0.000003021 -0.000002144 0.000020174 0.000007970 0.000004118 0.000002965 0.000008528 -0.000004388 -0.000000435 -0.000044926 0.000052018 0.000041428 0.000028651 0.000032002 0.000008893 -0.000028791 0.000044762 0.000024191 207.0123999999999 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000097935 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.0123999999999 0 1 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15935.inp" -scrdir="/scratch/" chk=000097935-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097935 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 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000090 0.080378 0.029791 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106827e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.1387318202 170 384 170 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.261034 0.000000 5.296026 6.742441 0.000000 4.249943 6.161653 1.474159 0.000000 2.814375 6.886576 2.488919 1.560610 0.000000 4.860930 4.640501 2.400431 1.521554 2.563728 0.000000 1.896426 6.813079 3.852698 2.565183 1.528649 3.080539 0.000000 5.504152 4.108415 2.826096 2.546646 3.294268 1.417539 3.970784 0.000000 5.311570 4.107187 3.625928 2.555056 3.509473 1.415308 3.471159 2.441542 0.000000 6.433027 2.796135 4.186865 3.849549 4.557443 2.459490 4.951164 1.411552 2.827072 0.000000 6.266113 2.793633 4.772400 3.858904 4.718004 2.462497 4.556672 2.831853 1.414276 2.461380 0.000000 6.749713 1.825058 4.970976 4.336652 5.120565 2.815443 5.172535 2.427805 2.425381 1.409177 1.407099 0.000000 5.675558 8.172780 1.464038 2.469419 3.102586 3.736546 4.480172 4.287830 4.817307 5.650035 6.069512 6.393657 0.000000 4.529522 6.628213 2.122447 1.114962 2.190300 2.165563 2.805097 3.439032 2.654462 4.611704 4.060005 4.833172 2.635082 0.000000 3.023830 6.737979 2.710550 2.180949 1.105076 2.802622 2.171187 3.032074 3.939147 4.253366 4.947013 5.049487 3.487588 3.095379 0.000000 2.919594 7.961670 2.727489 2.189906 1.105440 3.505562 2.156917 4.250609 4.438981 5.576905 5.724658 6.176849 2.778412 2.518643 1.785202 0.000000 2.427612 5.919749 4.250074 2.913448 2.204160 2.851512 1.098907 3.583132 3.027176 4.305809 3.850219 4.395417 5.147826 3.282031 2.513014 3.094128 0.000000 2.424914 7.205965 4.201759 2.842489 2.203671 3.456489 1.101766 4.601263 3.536038 5.555314 4.703839 5.573334 4.648181 2.630428 3.108956 2.548293 1.806910 0.000000 5.598173 4.970854 2.547275 2.740085 3.286120 2.173640 4.271951 1.094186 3.431023 2.174855 3.925724 3.422586 3.928827 3.777246 2.769994 4.089980 4.062884 5.018892 0.000000 5.256620 4.962093 3.974056 2.770087 3.669516 2.182725 3.414698 3.439603 1.096869 3.923786 2.168537 3.416320 4.917657 2.423689 4.354631 4.442014 3.156037 3.132656 4.342057 0.000000 7.136136 2.923188 4.854896 4.729846 5.331938 3.453952 5.807502 2.184522 3.920833 1.093836 3.448235 2.177311 6.297450 5.577107 4.846297 6.318240 5.151911 6.507202 2.518058 5.017465 0.000000 6.866374 2.922764 5.727997 4.740968 5.570603 3.456136 5.203600 3.925452 2.187574 3.449525 1.093643 2.177036 6.950222 4.757247 5.893260 6.544708 4.467860 5.185525 5.019258 2.506290 4.346550 0.000000 5.914566 8.444811 2.134736 2.702601 3.485371 3.993711 4.626684 4.820813 4.807229 6.128846 6.123159 6.663485 1.110612 2.384779 4.138943 3.111237 5.347078 4.527945 4.677887 4.673491 6.892294 6.880813 0.000000 6.677653 8.578753 2.055615 3.369419 4.080731 4.422763 5.514529 4.731828 5.545255 6.023056 6.691199 6.870801 1.101346 3.601241 4.285746 3.786852 6.119129 5.733201 4.228016 5.739657 6.539988 7.598631 1.803741 0.000000 5.131273 8.785933 2.147982 2.857080 2.895871 4.258783 4.276682 4.780206 5.388471 6.187100 6.675650 6.987853 1.108670 3.100823 3.210172 2.247157 5.080704 4.518592 4.322890 5.463951 6.800940 7.570362 1.807900 1.798901 0.000000 C10H12Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0123999999999 AuxInfo=1/0/N:13,8,9,10,11,5,7,6,12,4,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25ClClOCCC3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s5;s6;s6;s8;s9;s2s10s11;s3;s4;s5;s5;s7;s7;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7908713 0.2787175 0.2249259 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= 6105 NPrTT= 29710 LenC2= 5470 LenP2D= 17968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.88D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1382.60017545736 -1382.63920543519 -0.039029977833 -1382.77205787427 -0.132852439076 -1382.77226676102 -0.000208886745 -1382.80144408607 -0.029177325057 -1382.80211169291 -0.000667606838 -1382.80215760044 -0.000045907527 -1382.80216949685 -0.000011896416 -1382.80229875683 -0.000129259974 -1382.80229865328 0.000000103551 -1382.80229888256 -0.000000229287 -1382.80229901965 -0.000000137082 -1382.80229903234 -0.000000012696 -1382.80229903269 -0.000000000348 -1382.80229903274 -0.000000000051 -1382.80229903274 -0.000000000002 -1382.80229903 16 1.377851931097e+03 -5.111662948745e+03 1.426869986795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.26D-15 1.28D-09 XBig12= 2.58D+02 9.55D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.26D-15 1.28D-09 XBig12= 4.82D+01 1.14D+00. 75 vectors produced by pass 2 Test12= 8.26D-15 1.28D-09 XBig12= 3.97D-01 1.15D-01. 75 vectors produced by pass 3 Test12= 8.26D-15 1.28D-09 XBig12= 4.80D-04 3.88D-03. 51 vectors produced by pass 4 Test12= 8.26D-15 1.28D-09 XBig12= 5.73D-08 2.30D-05. 5 vectors produced by pass 5 Test12= 8.26D-15 1.28D-09 XBig12= 3.44D-12 2.90D-07. 1 vectors produced by pass 6 Test12= 8.26D-15 1.28D-09 XBig12= 1.02D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.993 14.963 106.900 2.096 -7.685 105.593 280.666 31.015 163.749 7.041 -23.862 210.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1008.900S 2017-06-21T18:40:48.000+02:00 -100.70517 -100.68567 -18.77575 -9.97443 -9.97314 -9.96113 -9.94750 -9.93000 -9.92805 -9.92709 -9.92627 -9.92132 -9.91813 -9.18420 -9.16434 -7.00993 -6.99626 -6.99590 -6.99007 -6.97651 -6.97633 -0.94480 -0.81538 -0.77896 -0.76734 -0.72071 -0.69664 -0.67428 -0.64111 -0.59163 -0.57304 -0.55937 -0.52845 -0.47645 -0.45710 -0.43916 -0.42483 -0.42245 -0.41370 -0.40554 -0.39356 -0.38166 -0.36983 -0.36597 -0.35474 -0.34511 -0.33233 -0.32403 -0.31533 -0.29085 -0.27735 -0.27104 -0.25480 -0.25167 -0.24491 -0.22463 -0.21690 -0.05774 -0.05497 -0.03073 -0.01719 0.04196 0.07203 0.07781 0.08521 0.09655 0.10248 0.11418 0.12601 0.13900 0.13947 0.14330 0.15286 0.16233 0.16441 0.17468 0.18001 0.19118 0.20200 0.20951 0.22786 0.23802 0.24849 0.27080 0.27457 0.27745 0.28719 0.29383 0.29823 0.32050 0.32651 0.33484 0.33965 0.34504 0.35310 0.36973 0.37920 0.39033 0.39626 0.40986 0.41845 0.42026 0.43450 0.43864 0.45686 0.49002 0.50346 0.51536 0.52729 0.55581 0.56825 0.60818 0.62266 0.64123 0.65769 0.68745 0.69039 0.69837 0.71579 0.73550 0.74143 0.78609 0.78722 0.84967 0.85584 0.87659 0.88904 0.90758 0.93108 0.94919 0.96574 1.00578 1.01779 1.02686 1.03422 1.04788 1.06240 1.07062 1.08688 1.12530 1.16648 1.19160 1.19634 1.20908 1.30325 1.33620 1.38013 1.45934 1.73256 5.87291 5.90359 5.90564 5.90811 5.90922 5.92780 8.67649 8.80267 22.29117 22.46685 22.51718 22.51976 22.55854 22.59801 22.63092 22.64575 22.68739 22.76546 41.53208 217.55252 217.70383 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O C C C C C C C C C C H H H H H H H H H H H H -0.069888 -0.056980 -0.286252 -0.152047 -0.357991 0.493761 -0.601919 -0.360085 -0.440703 -0.212011 -0.209121 -0.107312 -0.513015 0.192719 0.244026 0.230319 0.287118 0.251387 0.267218 0.237154 0.255341 0.256262 0.201449 0.240283 0.210289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O C C C C C C C C C C -0.069888 -0.056980 -0.286252 0.040671 0.116355 0.493761 -0.063414 -0.092868 -0.203550 0.043330 0.047141 -0.107312 0.139006 0.00000 6.79743121e-01 8.18779677e-01 6.77726560e-01 1.72993316e+02 1.49632954e+01 1.06900104e+02 2.09633710e+00 -7.68451205e+00 1.05593230e+02 0.0008 0.0016 0.0017 1.9617 3.7454 10.2130 31.6597 36.4205 56.7479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6004 36.4180 56.6876 76.5784 92.1378 117.0978 146.0086 170.1656 215.5881 247.3258 261.7927 312.1474 327.5762 398.5814 408.8650 434.9493 491.2975 539.0847 624.6142 654.1968 672.0058 718.4016 765.2797 815.3533 827.3134 834.9167 898.6586 950.2893 968.2168 977.9437 1001.7485 1030.0565 1044.1249 1065.3632 1072.3784 1103.2960 1111.4899 1132.1340 1148.7736 1182.0468 1206.8195 1245.4292 1267.3649 1291.6000 1301.1036 1318.2302 1346.5492 1383.1846 1397.7552 1434.9491 1456.3760 1460.6773 1467.4458 1475.8055 1479.8407 1588.8492 1602.3671 2919.2436 2937.9082 3009.1332 3019.1959 3051.7016 3074.0807 3104.5489 3124.0927 3140.3623 3155.1562 3170.8730 3175.5670 4.7527 7.2083 2.2679 2.6582 3.9643 2.7473 4.3337 2.4544 2.3293 6.9045 5.4453 5.4440 4.1168 4.4572 3.0452 5.6245 4.3662 2.8100 7.0357 3.8913 6.3080 3.3304 1.9871 1.6935 1.3877 1.3926 4.8796 1.3911 1.3790 2.3256 3.8233 2.0259 7.3835 3.6785 2.7193 1.3226 1.2867 1.2464 1.4353 1.1153 1.9786 1.1675 1.2637 1.2892 1.1593 1.4128 1.8021 5.3452 2.2849 1.1309 1.0864 1.0764 1.0960 1.2270 1.8651 7.4376 6.3132 1.0834 1.0344 1.0613 1.0999 1.0588 1.1023 1.0978 1.0900 1.1098 1.0885 1.0951 1.0973 0.0028 0.0056 0.0043 0.0092 0.0198 0.0222 0.0544 0.0419 0.0638 0.2488 0.2199 0.3125 0.2603 0.4172 0.2999 0.6269 0.6209 0.4811 1.6173 0.9812 1.6784 1.0127 0.6856 0.6633 0.5596 0.5720 2.3218 0.7401 0.7616 1.3104 2.2605 1.2665 4.7426 2.4599 1.8425 0.9485 0.9366 0.9413 1.1160 0.9181 1.6978 1.0669 1.1959 1.2671 1.1563 1.4465 1.9252 6.0252 2.6302 1.3720 1.3576 1.3532 1.3905 1.5746 2.4064 11.0624 9.5505 5.4396 5.2604 5.6618 5.9071 5.8094 6.1372 6.2342 6.2681 6.4484 6.3842 6.4874 6.5195 0.0651 0.5804 4.8765 2.3691 0.7167 1.5146 1.7916 1.9237 3.8585 2.0201 1.0703 1.9088 2.7235 2.9151 0.0847 16.8551 3.4686 47.7026 1.4330 12.3890 54.6498 2.0351 1.1428 32.3716 28.3654 27.3823 5.9760 0.7652 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