Gaussian 09 GINC-KIMIK2024 CBGUSER 000051378 EM64L-G09RevD.01 16-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 317.93919999999986 0 1 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31846.inp" -scrdir="/scratch/" chk=000051378.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 000051378 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 7 7 8 9 9 10 11 12 13 14 14 15 16 17 17 18 11 12 13 15 7 9 8 10 8 12 11 10 13 14 15 16 17 18 19 16 20 18 21 22 1.7354 1.726 1.7259 1.73 1.3719 1.3719 1.3719 1.3719 1.394 1.3943 1.3944 1.3941 1.3945 1.3944 1.3951 1.3953 1.3951 1.3951 1.0864 1.396 1.0883 1.3961 1.0871 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 8 2 2 7 3 3 9 10 10 18 4 4 11 12 12 15 13 13 18 14 14 17 5 6 7 7 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 9 10 8 12 12 7 11 11 10 13 13 9 14 14 8 15 15 7 16 16 9 17 17 18 19 19 11 16 16 15 20 20 18 21 21 17 22 22 115.7169 115.7208 122.1431 117.6536 120.2033 122.14 117.6607 120.1993 122.1408 117.662 120.1971 122.1384 117.6661 120.1955 119.4521 120.8823 119.6656 121.4909 118.848 119.6611 121.5187 118.8144 119.6669 119.6723 120.5988 119.7289 122.356 117.5089 120.135 120.1358 119.8269 120.0373 120.1359 120.8448 119.0193 120.1323 119.9404 119.9273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 5 5 12 12 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 1 1 8 8 2 2 7 7 3 3 9 9 10 10 19 19 4 4 11 11 13 13 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 8 12 10 13 7 11 9 14 6 11 6 11 2 16 2 16 1 15 1 15 6 14 6 14 3 17 3 17 18 19 18 19 4 16 4 16 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 14 22 14 22 -0.0046 179.9861 -0.0002 -179.9955 0.0093 -179.9954 -0.0141 179.9911 0.0 -179.9952 -179.9905 0.0143 -0.0257 179.9949 179.9652 -0.0142 0.0007 179.9951 179.9961 -0.0095 0.0101 -179.9952 -179.9947 0.0 -0.0584 179.9954 179.9462 0.0 179.9996 -0.0064 0.0047 179.9987 0.0027 179.999 -179.9916 0.0047 -179.9705 0.0174 0.0094 179.9973 -179.9524 0.0413 -0.0048 179.9889 -0.0095 -179.9966 179.9965 0.0094 179.9918 0.0039 -0.0047 -179.9926 0.0095 179.9966 -179.9843 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8778 NPrTT= 43164 LenC2= 7321 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.61D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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 0.02158 0.02159 0.14860 0.16000 0.16004 0.16030 0.16701 0.22151 0.23611 0.24138 0.24968 0.25000 0.25000 0.25000 0.25000 0.25000 0.25038 0.25115 0.25849 0.29332 0.32096 0.32663 0.32942 0.35013 0.35146 0.35260 0.35262 0.39122 0.42348 0.42446 0.42711 0.45071 0.46084 0.46376 0.46493 0.46496 0.46522 0.46958 0.47198 0.48525 0.49630 0.50872 0.51364 RFO step: Lambda=-5.49036010D-06. 1 2 0.00071474 0.00000072 0.00000039 0.00000017 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 3.39769 3.40620 3.41588 3.41153 2.66792 2.67842 2.66441 2.68918 2.67991 2.65785 2.66429 2.67519 2.65833 2.64914 2.67261 2.66207 2.66691 2.67222 2.06570 2.65866 2.06416 2.66785 2.06590 2.06700 2.02642 2.03537 2.13190 2.06921 2.08208 2.12344 2.05694 2.10281 2.13190 2.07457 2.07672 2.11736 2.04930 2.11652 2.07383 2.12939 2.07997 2.08485 2.08821 2.11012 2.08055 2.09592 2.10672 2.07699 2.07616 2.13004 2.10355 2.06967 2.10996 2.08143 2.10021 2.10154 2.08366 2.08516 2.11436 2.10576 2.09030 2.08713 -0.00009 3.14153 0.00008 -3.14152 0.00008 -3.14150 -0.00009 3.14152 0.00001 3.14159 3.14158 -0.00002 0.00002 -3.14158 -3.14156 0.00003 0.00001 -3.14159 -3.14157 0.00001 0.00001 3.14158 -3.14157 0.00000 0.00006 -3.14155 -3.14154 0.00003 3.14154 -0.00001 -0.00003 -3.14158 -0.00001 3.14157 -3.14159 0.00000 3.14156 -0.00002 -0.00002 3.14158 3.14154 -0.00004 -0.00004 3.14156 0.00003 -3.14157 3.14158 -0.00002 -3.14159 -0.00001 0.00001 3.14159 0.00000 -3.14158 3.14159 0.00000 -0.00053 0.00010 0.00009 -0.00012 -0.00022 -0.00055 -0.00044 0.00026 -0.00014 -0.00013 0.00011 -0.00038 -0.00006 0.00004 -0.00046 -0.00019 -0.00042 -0.00036 0.00000 0.00029 -0.00015 0.00031 -0.00010 -0.00008 -0.00029 -0.00045 0.00018 -0.00015 -0.00004 0.00018 -0.00008 -0.00010 0.00022 -0.00002 -0.00020 0.00016 -0.00027 0.00011 -0.00009 0.00000 0.00009 0.00003 -0.00027 0.00024 0.00006 -0.00031 0.00025 0.00007 0.00002 -0.00009 0.00015 -0.00024 0.00009 -0.00028 0.00006 0.00021 -0.00009 0.00009 0.00000 -0.00014 0.00001 0.00013 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 0.00043 0.00123 0.00137 0.00118 0.00031 0.00038 0.00028 0.00086 -0.00011 -0.00022 -0.00003 -0.00042 -0.00021 0.00003 -0.00037 -0.00018 -0.00022 -0.00008 -0.00014 -0.00039 -0.00017 -0.00025 -0.00012 -0.00002 -0.00080 -0.00076 0.00049 -0.00010 -0.00040 0.00029 0.00004 -0.00033 0.00047 0.00027 -0.00074 0.00030 -0.00053 0.00023 -0.00021 -0.00005 0.00026 -0.00051 -0.00050 0.00101 -0.00042 -0.00049 0.00091 0.00016 -0.00030 0.00014 -0.00025 -0.00019 0.00044 -0.00098 0.00052 0.00046 -0.00042 0.00005 0.00037 -0.00014 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00183 -0.00017 -0.00028 -0.00087 -0.00056 -0.00131 -0.00098 0.00018 -0.00017 -0.00012 0.00032 -0.00055 0.00003 0.00007 -0.00075 -0.00026 -0.00077 -0.00070 0.00013 0.00101 -0.00033 0.00101 -0.00021 -0.00021 -0.00088 -0.00129 0.00042 -0.00050 0.00008 0.00064 -0.00036 -0.00027 0.00060 -0.00012 -0.00048 0.00052 -0.00082 0.00031 -0.00030 0.00010 0.00020 0.00038 -0.00081 0.00043 0.00045 -0.00093 0.00047 0.00022 0.00031 -0.00053 0.00070 -0.00090 0.00019 -0.00063 -0.00020 0.00083 -0.00007 0.00034 -0.00027 -0.00044 -0.00026 0.00071 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00003 -0.00004 0.00005 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00003 0.00005 0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00140 0.00106 0.00109 0.00031 -0.00025 -0.00093 -0.00070 0.00104 -0.00028 -0.00035 0.00030 -0.00097 -0.00018 0.00011 -0.00112 -0.00044 -0.00099 -0.00078 -0.00001 0.00062 -0.00050 0.00075 -0.00033 -0.00022 -0.00168 -0.00205 0.00091 -0.00059 -0.00032 0.00093 -0.00032 -0.00061 0.00107 0.00015 -0.00122 0.00082 -0.00135 0.00054 -0.00051 0.00005 0.00046 -0.00013 -0.00131 0.00144 0.00003 -0.00142 0.00139 0.00037 0.00001 -0.00038 0.00045 -0.00109 0.00064 -0.00161 0.00032 0.00129 -0.00049 0.00039 0.00010 -0.00058 -0.00013 0.00071 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 0.00005 0.00000 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 3.39629 3.40727 3.41697 3.41184 2.66767 2.67749 2.66371 2.69022 2.67963 2.65750 2.66458 2.67421 2.65815 2.64924 2.67149 2.66163 2.66591 2.67144 2.06568 2.65928 2.06366 2.66860 2.06557 2.06678 2.02473 2.03332 2.13281 2.06861 2.08176 2.12437 2.05662 2.10220 2.13297 2.07472 2.07550 2.11817 2.04795 2.11706 2.07332 2.12944 2.08043 2.08472 2.08690 2.11156 2.08058 2.09450 2.10810 2.07736 2.07617 2.12965 2.10401 2.06858 2.11060 2.07982 2.10053 2.10284 2.08317 2.08555 2.11446 2.10518 2.09017 2.08784 -0.00007 3.14153 0.00008 -3.14152 0.00008 -3.14152 -0.00007 3.14153 0.00000 -3.14159 3.14157 -0.00001 0.00000 3.14158 -3.14158 0.00000 0.00001 -3.14157 -3.14159 0.00001 0.00000 3.14158 -3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 -0.00001 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00002 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000555 0.000162 0.002397 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.175846e-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 5 6 6 7 7 8 9 9 10 11 12 13 14 14 15 16 17 17 18 11 12 13 15 7 9 8 10 8 12 11 10 13 14 15 16 17 18 19 16 20 18 21 22 1.798 1.8025 1.8076 1.8053 1.4118 1.4174 1.4099 1.4231 1.4181 1.4065 1.4099 1.4156 1.4067 1.4019 1.4143 1.4087 1.4113 1.4141 1.0931 1.4069 1.0923 1.4118 1.0932 1.0938 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 5 5 8 6 6 7 5 5 10 6 6 9 1 1 8 2 2 7 3 3 9 10 10 18 4 4 11 12 12 15 13 13 18 14 14 17 5 6 7 7 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 9 10 8 12 12 7 11 11 10 13 13 9 14 14 8 15 15 7 16 16 9 17 17 18 19 19 11 16 16 15 20 20 18 21 21 17 22 22 116.105 116.618 122.1487 118.5569 119.2944 121.664 117.8541 120.482 122.1488 118.8639 118.9873 121.3156 117.4165 121.2679 118.8215 122.0052 119.1734 119.453 119.6458 120.9012 119.2068 120.0872 120.706 119.0026 118.9554 122.042 120.5248 118.5834 120.8918 119.2573 120.3333 120.4094 119.3852 119.4709 121.144 120.6511 119.7653 119.5836 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 9 9 7 7 10 10 8 8 5 5 12 12 5 5 8 8 6 6 7 7 5 5 13 13 5 5 10 10 6 6 9 9 1 1 8 8 2 2 7 7 3 3 9 9 10 10 19 19 4 4 11 11 13 13 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 9 9 8 8 10 10 8 8 8 8 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 8 12 10 13 7 11 9 14 6 11 6 11 2 16 2 16 1 15 1 15 6 14 6 14 3 17 3 17 18 19 18 19 4 16 4 16 15 20 15 20 18 21 18 21 17 22 17 22 12 20 12 20 14 22 14 -0.005 179.9962 0.0045 -179.9961 0.0047 -179.9948 -0.0052 179.9959 0.0005 -180.0001 179.9992 -0.0014 0.001 180.0006 -179.9978 0.0018 0.0009 -180.0 -179.9986 0.0006 0.0006 179.9995 -179.9988 0.0001 0.0034 -179.9975 -179.9972 0.0019 179.997 -0.0005 -0.002 180.0005 -0.0007 -180.0011 180.0001 -0.0002 179.9982 -0.0011 -0.0014 -180.0008 179.997 -0.0025 -0.0021 179.9984 0.0019 180.0013 -180.0007 -0.0013 180.0003 -0.0004 0.0006 179.9999 0.0001 -179.9993 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257934 0.000000 7.856736 4.812139 0.000000 3.211870 5.353218 8.821659 0.000000 5.127744 2.943853 2.944853 5.885522 0.000000 2.899706 5.147475 5.148019 5.108307 2.853769 0.000000 4.009037 2.727145 4.315425 4.515136 1.371895 2.420793 0.000000 2.708414 4.018367 5.228083 4.026469 2.420842 1.371882 1.394044 0.000000 5.192791 4.314397 2.727627 6.642308 1.371882 2.420842 2.323255 2.709441 0.000000 4.269388 5.227301 4.018757 6.320298 2.420889 1.371861 2.709436 2.323276 1.394142 0.000000 1.735371 4.522576 6.575565 2.742798 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22401 0.97482 1.00920 1.09613 0.91332 1.80342 1.78232 1.80238 0.22659 0.22858 0.22743 0.94005 0.66821 0.91788 0.89944 0.52043 0.94986 0.74383 1.22402 0.97471 1.00932 1.09486 0.91723 1.80370 1.78222 1.80244 0.22655 0.22849 0.22742 0.94337 0.66821 0.91873 0.92050 0.50895 0.95124 0.74382 1.22403 0.97464 1.00941 1.09342 0.91728 1.80261 1.78352 1.80236 0.22676 0.22832 0.22747 0.92837 0.68507 0.91729 0.90924 0.53482 0.95342 0.74383 1.22403 0.97463 1.00956 1.09298 0.91913 1.78319 1.80278 1.80247 0.22840 0.22671 0.22746 0.68061 0.93083 0.91873 0.52928 0.90390 0.95489 1.13221 0.85938 0.94460 0.89269 0.98802 1.18310 1.30957 0.12904 0.33022 0.45237 1.13222 0.85938 0.94502 0.89356 0.99300 1.17763 1.30905 0.12963 0.33708 0.45284 1.17420 0.81395 0.76887 0.18570 0.79825 0.92896 0.89293 -0.09377 -0.11319 0.19600 1.17420 0.81395 0.76937 0.18072 0.86891 0.86318 0.88586 -0.20276 -0.01245 0.19749 1.17421 0.81393 0.76999 0.19416 0.86519 0.86083 0.89211 -0.20083 0.04161 0.19962 1.17426 0.81397 0.77391 0.22316 0.79943 0.93619 0.87236 -0.05761 -0.00836 0.20885 1.17423 0.81390 0.72714 0.75905 0.93526 0.80962 0.88679 0.07582 -0.06041 0.25107 1.17426 0.81391 0.73416 0.74829 0.95349 0.80787 0.86552 0.14200 -0.07230 0.25758 1.17428 0.81390 0.73714 0.73301 0.94582 0.81714 0.86083 0.08663 -0.05310 0.25648 1.17429 0.81409 0.74938 0.55405 0.91619 0.94823 0.78799 0.02803 0.17926 0.23456 1.17429 0.81392 0.74074 0.64559 0.81202 0.94072 0.86180 -0.10036 0.01861 0.24497 1.17430 0.81403 0.74843 0.50712 0.92687 0.91706 0.80163 0.08751 0.04678 0.20957 1.17433 0.81406 0.75257 0.51391 0.94023 0.91502 0.78169 0.12948 -0.00633 0.22510 1.17436 0.81414 0.75536 0.51570 0.93396 0.92999 0.76552 0.04928 0.03056 0.23836 0.51326 0.21448 0.50875 0.20687 0.51413 0.22362 0.51748 0.23610 1.6219 -1.1214 0.0004 1.9718 -119.5560 -130.1414 -130.9507 -11.1061 0.0000 -0.0010 7.3267 -3.2587 -4.0680 -11.1061 0.0000 -0.0010 165.0079 -61.9008 0.0098 43.0491 -21.7136 0.0108 30.3297 -13.7780 0.0078 -0.0053 -5822.9896 -2563.7174 -138.2682 -398.9110 0.1117 -295.0828 -0.0205 0.0996 -0.0083 -1406.8167 -1094.6944 -479.8874 -0.0229 0.0284 -71.9191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.93919999999986 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421588 0.000000 8.017342 4.852159 0.000000 3.284279 5.537284 9.017427 0.000000 5.242195 2.985893 2.991961 6.034682 0.000000 2.953753 5.246490 5.252648 5.214432 2.909529 0.000000 4.098983 2.778532 4.401764 4.623792 1.411801 2.469479 0.000000 2.768499 4.098248 5.337335 4.107767 2.476909 1.409947 1.418147 0.000000 5.309554 4.401043 2.779913 6.814165 1.417358 2.474523 2.400638 2.791017 0.000000 4.372923 5.336814 4.096336 6.484112 2.479585 1.423053 2.792728 2.410590 1.415649 0.000000 1.797979 4.624027 6.699425 2.802309 3.759066 2.415212 2.455073 1.409880 4.200892 3.697023 0.000000 4.619182 1.802486 5.175909 4.083687 2.422761 3.740469 1.406475 2.437459 3.690929 4.199051 2.821542 0.000000 6.658854 5.178873 1.807604 8.204430 2.431619 3.746025 3.692474 4.197514 1.406729 2.431689 5.607384 4.852933 0.000000 5.105143 6.695001 4.632753 7.628264 3.761263 2.414011 4.194550 3.683210 2.455485 1.401863 4.828921 5.600789 2.825181 0.000000 2.815727 4.090684 7.215294 1.805306 4.229956 3.710046 2.818686 2.435547 5.041561 4.846132 1.414282 2.429213 6.420130 6.091026 0.000000 4.124205 2.783045 6.570126 2.769272 3.723379 4.233445 2.449012 2.823963 4.849646 5.056686 2.454124 1.408705 6.116396 6.421960 1.406903 0.000000 7.179126 6.574503 2.795861 9.153259 3.732344 4.236098 4.849692 5.050612 2.449090 2.813523 6.426411 6.116020 1.411265 2.455240 7.420634 7.298670 0.000000 6.504108 7.219117 4.107137 8.892871 4.239451 3.711120 5.040874 4.836897 2.822384 2.426337 6.093874 6.419366 2.437206 1.414078 7.272444 7.420577 1.411764 0.000000 4.793074 7.467238 5.725422 7.646029 4.632479 2.604453 4.814398 4.006435 3.435186 2.154969 4.914543 6.194137 3.917970 1.093120 6.277508 6.827963 3.456708 2.198796 0.000000 4.990104 2.919347 7.288520 2.895871 4.596824 5.325704 3.437653 3.916269 5.820739 6.122965 3.444003 2.175270 7.024488 7.498283 2.174456 1.092306 8.263582 8.461236 7.919793 0.000000 8.271453 7.285489 2.920207 10.207936 4.599543 5.329324 5.816414 6.115504 3.433121 3.906688 7.501473 7.018419 2.169080 3.451304 8.458117 8.258501 1.093228 2.187388 4.372360 9.186705 0.000000 7.218014 8.311878 4.967015 9.801231 5.333196 4.587064 6.108881 5.809268 3.916188 3.418443 7.000152 7.496186 3.427595 2.175266 8.237059 8.461364 2.171225 1.093809 2.537147 9.513767 2.517225 0.000000 0.4531949 0.1890204 0.1333869 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= 208 208 208 208 208 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= 8778 NPrTT= 43164 LenC2= 7269 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2448.96225641014 -2448.99337547983 -0.031119069691 -2449.10669617840 -0.113320698564 -2448.82758552574 0.279110652658 -2449.16613675659 -0.338551230845 -2449.19010882082 -0.023972064231 -2449.19130381755 -0.001194996732 -2449.19134346797 -0.000039650418 -2449.19134905171 -0.000005583748 -2449.19141135625 -0.000062304531 -2449.19141076691 0.000000589334 -2449.19141171494 -0.000000948029 -2449.19141205714 -0.000000342204 -2449.19141211159 -0.000000054450 -2449.19141211326 -0.000000001668 -2449.19141211332 -0.000000000058 -2449.19141211338 -0.000000000061 -2449.19141211338 0.000000000005 -2449.19141211 18 2.442636823273e+03 -9.294601095234e+03 2.651913181355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38091427e-01 -4.41186119e-01 1.66517902e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.004202664 -0.030780429 -0.000002121 0.009894335 0.034780388 0.000003617 0.004686973 0.037979108 -0.000003610 -0.033615081 -0.012576130 -0.000001360 0.002653390 0.026404037 -0.000009302 -0.011056110 -0.024148131 -0.000003093 -0.012465966 0.008475538 0.000009216 -0.017317828 0.002887464 -0.000017879 0.016017492 0.000340744 0.000021345 0.029072191 -0.008331590 0.000007642 -0.000443089 0.008441118 0.000009242 -0.011026282 -0.022390176 -0.000003094 0.001994084 -0.024967319 -0.000031874 -0.002514430 -0.010091474 0.000012618 0.015702608 0.015494181 -0.000009135 -0.005685719 0.005276340 0.000008892 0.013475666 -0.002900021 0.000013415 0.005238495 -0.003322374 -0.000005527 -0.005151532 -0.003796899 -0.000003119 -0.002218355 0.001831163 -0.000000192 0.003192965 0.004644965 -0.000000114 0.003768859 -0.003250503 0.000004434 0.037979108 0.012584530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2449.21038764623 -2449.21045268484 -0.000065038606 -2449.21043887508 0.000013809754 -2449.21046455315 -0.000025678072 -2449.21046545026 -0.000000897109 -2449.21046551575 -0.000000065490 -2449.21046553206 -0.000000016310 -2449.21046553247 -0.000000000407 -2449.21046553267 -0.000000000196 -2449.21046553268 -0.000000000010 -2449.21046553 10 2.441265937167e+03 -9.218966932812e+03 2.614991310817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063459. IVT= 166434 IEndB= 166434 NGot= 939524096 MDV= 643857458 LenX= 643857458 LenY= 643808617 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729730 -100.728193 -100.726744 -100.720849 -18.852333 -18.851597 -10.021509 -10.017979 -10.011282 -10.008471 -10.002734 -10.002026 -10.000025 -9.992356 -9.953659 -9.941032 -9.940449 -9.940018 -9.208395 -9.207056 -9.205486 -9.199629 -7.034993 -7.033383 -7.031904 -7.025913 -7.020253 -7.019350 -7.018890 -7.018308 -7.017347 -7.016624 -7.011564 -7.010843 -1.053206 -1.020466 -0.865516 -0.836644 -0.822668 -0.801978 -0.786990 -0.773825 -0.729446 -0.713081 -0.692968 -0.682934 -0.633297 -0.598241 -0.579364 -0.558759 -0.556324 -0.500417 -0.492089 -0.468817 -0.459459 -0.453145 -0.440634 -0.425190 -0.417994 -0.396871 -0.394951 -0.393315 -0.387031 -0.381705 -0.367481 -0.364603 -0.355829 -0.334104 -0.323516 -0.316655 -0.303511 -0.300491 -0.287699 -0.286687 -0.282177 -0.279486 -0.263021 -0.245094 -0.229617 -0.206886 -0.086788 -0.077220 -0.074917 -0.067472 -0.046687 -0.043753 -0.032439 -0.005571 0.027450 0.058163 0.083462 0.085081 0.097968 0.117243 0.124915 0.129434 0.139127 0.144726 0.167526 0.191412 0.198780 0.206982 0.223105 0.227242 0.234479 0.239809 0.251438 0.279442 0.287652 0.290764 0.300593 0.305132 0.320934 0.323392 0.323637 0.330926 0.337506 0.340851 0.347852 0.353889 0.358203 0.361585 0.367443 0.369378 0.373997 0.380728 0.386141 0.397082 0.401057 0.436154 0.447380 0.451314 0.461793 0.474520 0.482823 0.488357 0.506174 0.524333 0.558160 0.565099 0.569620 0.577751 0.589501 0.606449 0.619045 0.619640 0.625735 0.652831 0.657310 0.665735 0.676518 0.681761 0.701157 0.710889 0.718674 0.729204 0.730727 0.772603 0.782192 0.825101 0.833291 0.854990 0.877917 0.881159 0.890160 0.914069 0.930898 0.962286 0.971302 0.991556 0.999046 1.008831 1.043298 1.069960 1.102791 1.130742 1.146083 1.167551 1.179892 1.217084 1.248537 1.290724 1.361502 1.451668 1.731207 1.770077 5.837111 5.839495 5.857301 5.861643 5.872546 5.875753 5.888718 5.892194 5.896558 5.898312 5.901859 5.942887 8.724964 8.827809 8.850743 8.902015 22.190291 22.253917 22.483650 22.504730 22.523287 22.543948 22.606301 22.619121 22.628292 22.636291 22.746968 22.755798 41.515967 41.516812 217.617438 217.733161 217.760508 217.817981 137.016866 137.016862 137.016872 137.016878 29.115173 29.115237 15.954814 15.954568 15.954571 15.955176 15.954865 15.955767 15.955032 15.955231 15.953944 15.954885 15.955557 15.954839 21.398647 21.398320 21.398513 21.398459 20.478512 20.478579 20.478627 20.478744 20.498260 20.499007 20.498027 20.498312 20.498136 20.498680 20.497983 20.498540 2.409655 2.697516 1.832272 1.969841 2.390371 2.675375 2.490680 2.452275 1.967097 2.285929 2.004564 2.265163 1.884891 1.797104 1.820608 1.750873 1.870290 1.583164 1.868888 1.402824 1.720937 1.314575 1.558772 2.258391 1.884207 1.214777 1.852858 1.951989 1.754238 2.437974 1.733093 1.523826 1.456294 1.774851 2.310190 1.975474 2.033781 2.331930 2.454333 1.874136 2.443517 2.569017 1.715832 1.870910 1.895724 2.049474 1.586141 2.737236 1.818125 1.637490 1.828078 2.731714 2.873220 2.949010 2.760740 1.974310 2.187916 2.719420 1.823913 1.291882 1.523429 1.547175 2.549272 2.548433 1.358588 1.488032 1.249428 1.593004 1.244395 1.313015 1.500986 1.474232 1.283482 1.607332 1.338878 2.249648 1.918942 1.387996 1.416882 2.115913 2.141981 1.834234 2.101984 1.411428 1.735798 2.080244 1.447515 2.098094 2.176349 2.113115 1.545925 2.081523 2.392898 2.127487 1.522109 2.055365 1.990409 1.552109 2.282619 1.583572 2.575860 2.648118 2.782659 2.899339 2.607102 1.592823 2.555941 3.013816 2.449768 2.561647 3.180472 3.062563 2.830558 2.971385 2.969816 3.134418 2.944634 3.153723 3.135843 2.847715 2.580321 2.873252 2.980639 2.589277 2.394635 2.781675 2.904103 2.742540 2.924826 2.814429 2.859026 2.886572 2.909769 3.005172 3.002033 2.886472 2.936506 3.058061 3.028240 3.043020 3.239739 2.733152 3.436401 3.432053 3.497383 3.099621 3.017212 3.764639 3.481811 3.271256 5.443176 5.520355 16.517996 16.522618 16.515751 16.516555 16.513481 16.572596 16.566508 16.545116 16.576554 16.516736 16.566727 16.506055 34.824995 34.877225 34.892536 34.921282 57.405529 57.408199 57.405059 57.405626 57.407027 57.408574 57.394942 57.397410 57.397998 57.397520 57.384652 57.387984 105.841925 105.840848 561.846831 561.968269 562.000914 562.067155 2.441265937167D+03 PT836.500S 2017-05-16T00:11:21.000+02:00 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 O O C C C C C C C C C C C C H H H H 0.072073 0.054216 0.038150 0.046591 -0.221201 -0.229415 0.448088 0.461529 0.389176 0.263859 -0.372460 -0.424791 -0.372121 -0.386063 -0.152320 -0.233292 -0.240069 -0.207239 0.272259 0.284372 0.262246 0.246413 0.00000 -18.85160 -10.02151 -10.01798 -10.01128 -10.00847 -10.00273 -10.00203 -10.00003 -9.99236 -9.95366 -9.94103 -9.94045 -9.94002 -9.20840 -9.20706 -9.20549 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0.52433 0.55816 0.56510 0.56962 0.57775 0.58950 0.60645 0.61904 0.61964 0.62574 0.65283 0.65731 0.66574 0.67652 0.68176 0.70116 0.71089 0.71867 0.72920 0.73073 0.77260 0.78219 0.82510 0.83329 0.85499 0.87792 0.88116 0.89016 0.91407 0.93090 0.96229 0.97130 0.99156 0.99905 1.00883 1.04330 1.06996 1.10279 1.13074 1.14608 1.16755 1.17989 1.21708 1.24854 1.29072 1.36150 1.45167 1.73121 1.77008 5.83711 5.83949 5.85730 5.86164 5.87255 5.87575 5.88872 5.89219 5.89656 5.89831 5.90186 5.94289 8.72496 8.82781 8.85074 8.90202 22.19029 22.25392 22.48365 22.50473 22.52329 22.54395 22.60630 22.61912 22.62829 22.63629 22.74697 22.75580 41.51597 41.51681 217.61744 217.73316 217.76051 217.81798 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72973 -100.72819 -100.72674 -100.72085 -18.85233 -18.85160 -10.02151 -10.01798 -10.01128 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0.77944 0.93753 0.77597 0.85606 0.10333 -0.06525 0.25655 1.17441 0.81392 0.73491 0.76611 0.92898 0.78295 0.84909 0.05552 -0.04046 0.25578 1.17433 0.81412 0.74978 0.56564 0.90696 0.94411 0.78369 0.03377 0.16910 0.23500 1.17441 0.81396 0.73844 0.68113 0.78131 0.92372 0.85164 -0.08412 -0.01872 0.24615 1.17433 0.81407 0.74969 0.51993 0.92183 0.91168 0.79879 0.09646 0.05895 0.21363 1.17437 0.81410 0.75337 0.52978 0.93620 0.90411 0.77786 0.13188 -0.00416 0.22881 1.17440 0.81417 0.75537 0.52963 0.92566 0.92138 0.76190 0.04985 0.03490 0.24100 0.50891 0.21960 0.50504 0.20797 0.51002 0.22760 0.51331 0.24255 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 O O C C C C C C C C C C C C H H H H 0.047326 0.017736 -0.000389 0.011186 -0.240166 -0.263078 0.446851 0.450837 0.398850 0.278130 -0.329248 -0.363486 -0.321209 -0.376487 -0.107924 -0.259347 -0.246317 -0.208259 0.271493 0.286987 0.262382 0.244133 0.00000 7.51495557e-01 -5.48135929e-01 5.86463393e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9101 -1.3932 0.0001 2.3642 -118.9169 -130.8305 -131.9779 -12.5894 0.0006 -0.0002 8.3248 -3.5887 -4.7361 -12.5894 0.0006 -0.0002 178.3746 -67.2485 -0.0200 44.7956 -23.6902 -0.0038 31.6572 -14.5135 -0.0046 -0.0017 -6042.7871 -2686.8001 -140.0334 -442.7044 -0.0065 -318.5954 0.0314 -0.0256 0.0406 -1467.1822 -1142.4979 -504.5238 0.0069 -0.0036 -79.3617 0 -2449.2104655 9.884E-9 3.215E-4 6.1893147,-2.6681123,-3.5212024,-9.3599324,0.0004709,-0.0001836 C01 [X(C12H4Cl4O2)] 0.7514956 -0.5481359 0.0000586 @ 0.000120854 0.000521527 -0.000000500 -0.000064048 0.000115529 0.000000705 0.000124659 0.000060990 -0.000001201 0.000080089 0.000147782 0.000000032 0.000248508 -0.000101663 0.000000583 -0.000634940 -0.000281634 0.000000779 0.000157061 -0.000158452 -0.000001442 0.000692181 -0.000019953 0.000001521 -0.000735128 0.000046506 -0.000000209 0.000400875 0.000860166 -0.000000413 -0.000559190 -0.000127126 0.000000377 0.000063270 -0.000588094 0.000000726 -0.000001995 -0.000699910 0.000000322 0.000193095 0.000110446 -0.000002977 0.000464575 -0.000832015 0.000000676 -0.000316973 0.000749134 -0.000001448 -0.000050045 0.000871031 0.000000807 -0.000204490 -0.000546286 0.000000932 0.000050146 -0.000013243 0.000000649 0.000158791 -0.000042891 -0.000000267 -0.000083692 -0.000076712 0.000000497 -0.000103605 0.000004868 -0.000000148 317.93919999999986 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000051378 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16869.inp" -scrdir="/scratch/" chk=000051378-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 000051378 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000904 0.000321 0.003625 0.001306 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.588190e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.4992354625 220 496 220 80 80 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 0 317.93919999999986 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421589 0.000000 8.017342 4.852159 0.000000 3.284279 5.537284 9.017427 0.000000 5.242195 2.985893 2.991962 6.034682 0.000000 2.953753 5.246490 5.252647 5.214433 2.909528 0.000000 4.098983 2.778533 4.401763 4.623793 1.411801 2.469478 0.000000 2.768499 4.098248 5.337335 4.107767 2.476908 1.409947 1.418147 0.000000 5.309553 4.401044 2.779913 6.814164 1.417358 2.474522 2.400637 2.791016 0.000000 4.372923 5.336814 4.096336 6.484112 2.479585 1.423052 2.792728 2.410590 1.415649 0.000000 1.797980 4.624026 6.699425 2.802308 3.759066 2.415212 2.455073 1.409881 4.200892 3.697023 0.000000 4.619181 1.802486 5.175909 4.083687 2.422761 3.740469 1.406475 2.437459 3.690929 4.199051 2.821542 0.000000 6.658854 5.178874 1.807604 8.204430 2.431619 3.746025 3.692474 4.197513 1.406730 2.431689 5.607384 4.852934 0.000000 5.105142 6.695001 4.632753 7.628264 3.761263 2.414010 4.194549 3.683209 2.455484 1.401863 4.828921 5.600789 2.825180 0.000000 2.815727 4.090684 7.215294 1.805306 4.229956 3.710047 2.818687 2.435548 5.041561 4.846132 1.414282 2.429213 6.420130 6.091026 0.000000 4.124205 2.783045 6.570125 2.769272 3.723378 4.233445 2.449012 2.823963 4.849645 5.056685 2.454124 1.408705 6.116395 6.421959 1.406904 0.000000 7.179126 6.574503 2.795861 9.153259 3.732344 4.236098 4.849692 5.050612 2.449091 2.813523 6.426412 6.116020 1.411265 2.455240 7.420634 7.298669 0.000000 6.504108 7.219118 4.107137 8.892872 4.239451 3.711120 5.040874 4.836897 2.822384 2.426338 6.093875 6.419366 2.437206 1.414079 7.272444 7.420577 1.411764 0.000000 4.793074 7.467238 5.725422 7.646029 4.632479 2.604453 4.814397 4.006435 3.435186 2.154969 4.914544 6.194137 3.917970 1.093119 6.277508 6.827962 3.456708 2.198796 0.000000 4.990105 2.919346 7.288520 2.895872 4.596824 5.325704 3.437653 3.916269 5.820739 6.122965 3.444003 2.175270 7.024488 7.498283 2.174456 1.092306 8.263582 8.461236 7.919793 0.000000 8.271453 7.285489 2.920207 10.207936 4.599543 5.329324 5.816413 6.115504 3.433121 3.906687 7.501473 7.018419 2.169079 3.451304 8.458117 8.258500 1.093228 2.187388 4.372359 9.186705 0.000000 7.218014 8.311879 4.967015 9.801231 5.333196 4.587064 6.108881 5.809268 3.916188 3.418443 7.000153 7.496186 3.427595 2.175267 8.237060 8.461364 2.171225 1.093810 2.537147 9.513768 2.517225 0.000000 C12H4Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:18,17,14,16,13,15,12,10,11,9,7,8,3,4,2,1,6,5/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:22ClClClClOOC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;s5;s6s7;s5;s6s9;s1s8;s2s7;s3s9;s10;s4s11;s12s15;s13;s14s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4531949 0.1890204 0.1333869 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= 8778 NPrTT= 43164 LenC2= 7269 LenP2D= 22898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 207 207 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2449.00587362675 -2449.01992810822 -0.014054481462 -2449.11826567447 -0.098337566251 -2448.91223345300 0.206032221471 -2449.19299219860 -0.280758745606 -2449.20845284662 -0.015460648022 -2449.20997347198 -0.001520625359 -2449.21006445679 -0.000090984807 -2449.21007227321 -0.000007816421 -2449.21007342393 -0.000001150715 -2449.21043404929 -0.000360625360 -2449.21043455602 -0.000000506729 -2449.21043417556 0.000000380453 -2449.21043467078 -0.000000495221 -2449.21043468019 -0.000000009411 -2449.21043468096 -0.000000000768 -2449.21043468107 -0.000000000112 -2449.21043468102 0.000000000054 -2449.21043468 18 2.441266110024e+03 -9.218967502307e+03 2.614991722139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063811. IVT= 166786 IEndB= 166786 NGot= 402653184 MDV= 106986194 LenX= 106986194 LenY= 106937353 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= 24310 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300904023. 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= 24310 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= 1.62D-14 1.45D-09 XBig12= 5.86D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.62D-14 1.45D-09 XBig12= 1.16D+02 2.47D+00. 66 vectors produced by pass 2 Test12= 1.62D-14 1.45D-09 XBig12= 1.25D+00 1.87D-01. 66 vectors produced by pass 3 Test12= 1.62D-14 1.45D-09 XBig12= 2.67D-03 6.27D-03. 66 vectors produced by pass 4 Test12= 1.62D-14 1.45D-09 XBig12= 1.10D-06 9.36D-05. 27 vectors produced by pass 5 Test12= 1.62D-14 1.45D-09 XBig12= 1.41D-10 1.19D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.45D-09 XBig12= 2.15D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 359 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.234 -1.617 214.360 0.000 -0.005 61.358 473.703 20.756 456.952 -0.001 -0.012 88.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1360.200S 2017-05-16T00:17:14.000+02:00 -100.72973 -100.72820 -100.72674 -100.72083 -18.85234 -18.85161 -10.02151 -10.01798 -10.01128 -10.00847 -10.00273 -10.00202 -10.00002 -9.99235 -9.95365 -9.94102 -9.94044 -9.94001 -9.20839 -9.20706 -9.20548 -9.19962 -7.03499 -7.03339 -7.03190 -7.02590 -7.02025 -7.01935 -7.01890 -7.01831 -7.01735 -7.01662 -7.01155 -7.01083 -1.05321 -1.02047 -0.86551 -0.83664 -0.82266 -0.80198 -0.78699 -0.77382 -0.72944 -0.71308 -0.69297 -0.68293 -0.63329 -0.59824 -0.57936 -0.55876 -0.55632 -0.50042 -0.49209 -0.46881 -0.45945 -0.45315 -0.44063 -0.42519 -0.41799 -0.39686 -0.39495 -0.39331 -0.38703 -0.38171 -0.36748 -0.36460 -0.35582 -0.33410 -0.32352 -0.31665 -0.30351 -0.30048 -0.28769 -0.28668 -0.28218 -0.27949 -0.26302 -0.24509 -0.22962 -0.20688 -0.08678 -0.07721 -0.07492 -0.06747 -0.04668 -0.04375 -0.03244 -0.00557 0.02744 0.05816 0.08346 0.08508 0.09798 0.11724 0.12492 0.12945 0.13913 0.14473 0.16751 0.19132 0.19877 0.20698 0.22318 0.22723 0.23451 0.23981 0.25156 0.27944 0.28764 0.29075 0.30058 0.30512 0.32092 0.32340 0.32362 0.33093 0.33745 0.34085 0.34786 0.35398 0.35821 0.36168 0.36745 0.36949 0.37396 0.38071 0.38620 0.39707 0.40107 0.43617 0.44735 0.45138 0.46179 0.47444 0.48280 0.48833 0.50610 0.52436 0.55817 0.56512 0.56955 0.57773 0.58948 0.60641 0.61906 0.61965 0.62568 0.65282 0.65737 0.66573 0.67649 0.68178 0.70113 0.71083 0.71861 0.72917 0.73076 0.77260 0.78222 0.82510 0.83331 0.85503 0.87798 0.88113 0.89014 0.91410 0.93090 0.96225 0.97134 0.99154 0.99909 1.00881 1.04335 1.06990 1.10281 1.13076 1.14604 1.16756 1.17984 1.21708 1.24857 1.29073 1.36149 1.45169 1.73120 1.77005 5.83711 5.83946 5.85735 5.86168 5.87254 5.87577 5.88876 5.89224 5.89656 5.89822 5.90189 5.94284 8.72496 8.82781 8.85076 8.90199 22.19030 22.25393 22.48366 22.50474 22.52329 22.54396 22.60631 22.61913 22.62830 22.63630 22.74698 22.75580 41.51595 41.51680 217.61744 217.73317 217.76052 217.81798 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 O O C C C C C C C C C C C C H H H H 0.047431 0.017782 -0.000302 0.011103 -0.240121 -0.263042 0.446960 0.450903 0.398857 0.278279 -0.329583 -0.363602 -0.321543 -0.376455 -0.107818 -0.259297 -0.246266 -0.208246 0.271473 0.286990 0.262378 0.244118 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 Cl Cl Cl Cl O O C C C C C C C C C C C C 0.047431 0.017782 -0.000302 0.011103 -0.240121 -0.263042 0.446960 0.450903 0.398857 0.278279 -0.329583 -0.363602 -0.321543 -0.104982 -0.107818 0.027693 0.016112 0.035872 0.00000 6.35175203e-01 -6.79625186e-01 5.84248004e-05 2.67233751e+02 -1.61669608e+00 2.14360027e+02 4.41878834e-04 -5.05937800e-03 6.13576551e+01 -2.6548 -0.0011 0.0026 0.0034 5.7504 9.1545 31.3225 46.3198 75.0135 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 31.3117 46.3172 75.0122 101.5136 141.9967 157.1863 161.7416 173.9999 192.3567 222.0491 272.9652 286.4868 300.1219 323.5938 337.2057 353.6157 381.1023 468.8879 495.9275 511.7534 518.9089 529.9494 554.9404 571.4499 584.6191 585.2891 675.3799 680.4393 698.8652 740.4403 769.8684 805.5168 837.4697 866.6107 884.2159 902.0733 925.1039 959.5158 1056.2849 1110.2533 1115.3433 1163.1021 1175.2491 1206.5254 1220.1625 1263.4084 1357.0008 1374.2874 1398.5646 1419.2597 1441.8597 1451.6750 1561.9040 1569.3394 1597.9529 1619.9273 3158.5022 3175.5075 3186.1090 3187.3776 13.3659 10.4172 24.0105 20.0947 11.1272 9.9545 20.7253 22.4938 26.0779 5.8739 6.2524 7.2348 16.2675 21.5128 11.7946 7.6936 15.1347 10.1815 9.4671 4.6790 4.9281 4.8699 8.2601 10.1866 11.8751 9.8845 4.9639 8.2533 6.2164 10.5203 1.3274 7.7906 1.3975 9.0650 1.3594 10.0379 11.3112 1.3074 2.0946 4.7165 6.8435 1.2442 1.9439 2.2723 2.4696 3.6368 11.1398 9.0484 6.7095 4.8419 2.7428 3.8214 9.0781 9.3151 8.3786 9.5977 1.0872 1.0928 1.0932 1.0996 0.0077 0.0132 0.0796 0.1220 0.1322 0.1449 0.3194 0.4012 0.5685 0.1706 0.2745 0.3499 0.8633 1.3272 0.7902 0.5668 1.2951 1.3189 1.3718 0.7220 0.7818 0.8058 1.4988 1.9599 2.3913 1.9950 1.3340 2.2514 1.7889 3.3983 0.4635 2.9783 0.5775 4.0111 0.6262 4.8126 5.7035 0.7092 1.3769 3.4254 5.0159 0.9917 1.5819 1.9489 2.1662 3.4202 12.0862 10.0687 7.7323 5.7464 3.3596 4.7447 13.0483 13.5167 12.6053 14.8391 6.3905 6.4924 6.5385 6.5821 0.5651 1.2388 0.1035 0.5118 0.5312 0.0587 0.0655 0.3415 0.0250 0.2584 0.4654 0.5402 1.2097 0.7649 0.2440 0.8060 1.8862 1.6102 6.8382 2.5419 0.0005 8.2715 1.4005 7.9592 2.0958 12.3427 6.0315 4.5773 7.8932 16.1452 74.2769 35.0026 20.4066 75.0388 1.0676 31.6218 196.8661 1.3789 17.9186 0.4227 44.1396 0.0790 22.4700 15.2431 3.4285 180.1815 97.6971 71.2792 54.5919 441.1209 139.0358 180.0944 31.2723 10.1828 45.3614 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