Gaussian 09 GINC-KIMIK2020 CBGUSER 000144782 EM64L-G09RevD.01 20-Jul-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 202.46619999999996 0 1 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9590.inp" -scrdir="/scratch/" chk=000144782.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 000144782 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 32 16 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 8 8 8 7 9 9 6 6 8 7 9 10 11 12 1.7306 1.7354 1.7366 1.6731 1.3542 1.4406 1.4733 1.3435 1.0928 1.0936 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 1 1 6 5 5 5 10 10 11 2 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 8 5 7 7 6 9 9 10 11 12 11 12 12 3 7 7 122.402 115.6382 126.1191 118.2407 114.3903 123.7164 121.8678 110.585 107.5158 110.5708 108.2789 111.4908 108.2583 115.2353 122.325 122.4397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 4 4 5 5 1 1 6 6 5 5 5 5 5 6 6 6 6 7 7 7 7 6 6 8 8 8 7 7 7 7 9 9 9 9 4 7 10 11 12 1 9 1 9 2 3 2 3 -179.5096 -0.0019 -63.1854 178.7896 60.7973 87.677 -90.551 -91.7736 89.9985 1.2655 -178.6532 179.3252 -0.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 12 12 12 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= 2926 NPrTT= 13397 LenC2= 2579 LenP2D= 8138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.58D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00491 0.01122 0.01981 0.02195 0.02807 0.03444 0.05185 0.10185 0.10780 0.11713 0.15374 0.15913 0.18099 0.23163 0.24777 0.25064 0.25505 0.26372 0.28168 0.29444 0.31993 0.32514 0.34306 0.34481 0.34976 0.35332 0.39286 0.42388 0.55471 0.60691 RFO step: Lambda=-1.06435320D-07. 1 2 3 0.00200554 0.00000241 0.00000000 0.00000212 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 3.44332 3.37860 3.40743 3.17040 2.60760 2.82004 2.82944 2.56397 2.08408 2.07571 2.08426 2.09848 2.10227 2.12212 2.05782 1.98221 2.10121 2.19944 1.92041 1.81523 1.93309 1.92889 1.93301 1.93015 2.00741 2.17898 2.09661 3.11534 -0.07320 -1.17028 3.04667 0.97278 1.54464 -1.56908 -1.54944 1.62003 -0.05063 3.11282 3.06134 -0.05839 0.00000 0.00009 -0.00001 -0.00007 0.00004 -0.00012 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00009 -0.00006 -0.00002 0.00008 0.00006 -0.00024 0.00012 0.00017 0.00008 0.00009 0.00007 0.00014 0.00000 0.00005 -0.00006 0.00011 0.00005 -0.00016 0.00003 -0.00001 0.00015 0.00000 -0.00011 -0.00005 0.00025 -0.00020 -0.00005 -0.00026 -0.00052 -0.00037 -0.00037 -0.00038 0.00035 0.00036 0.00061 0.00062 0.00021 0.00022 0.00020 0.00022 0.00012 0.00018 0.00001 -0.00017 0.00005 -0.00022 -0.00001 -0.00008 0.00000 -0.00010 -0.00001 -0.00016 0.00016 0.00006 -0.00022 -0.00002 0.00000 0.00001 -0.00009 0.00011 0.00025 0.00002 -0.00022 -0.00005 -0.00019 0.00007 0.00011 -0.00118 -0.00136 -0.00091 -0.00095 -0.00108 0.00118 0.00163 0.00137 0.00181 -0.00053 0.00045 -0.00100 -0.00002 0.00003 0.00012 -0.00001 -0.00009 0.00012 -0.00046 0.00011 0.00009 0.00008 -0.00001 0.00007 -0.00002 0.00016 0.00011 -0.00028 0.00008 0.00005 -0.00015 -0.00005 0.00009 0.00040 0.00001 -0.00033 -0.00009 0.00006 -0.00013 0.00006 -0.00144 -0.00188 -0.00128 -0.00132 -0.00146 0.00153 0.00199 0.00198 0.00243 -0.00032 0.00068 -0.00080 0.00020 3.44335 3.37872 3.40742 3.17031 2.60771 2.81958 2.82955 2.56406 2.08417 2.07570 2.08433 2.09847 2.10242 2.12223 2.05753 1.98229 2.10126 2.19929 1.92036 1.81532 1.93349 1.92890 1.93269 1.93005 2.00747 2.17885 2.09667 3.11390 -0.07508 -1.17156 3.04535 0.97132 1.54617 -1.56709 -1.54746 1.62246 -0.05095 3.11350 3.06054 -0.05819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000035 0.005697 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.919186e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 6 7 8 8 8 7 9 9 6 6 8 7 9 10 11 12 1.8221 1.7879 1.8031 1.6777 1.3799 1.4923 1.4973 1.3568 1.1029 1.0984 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 6 4 4 5 1 1 6 5 5 5 10 10 11 2 2 3 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 8 5 7 7 6 9 9 10 11 12 11 12 12 3 7 7 120.2341 120.451 121.5884 117.9042 113.572 120.3905 126.0184 110.0314 104.0051 110.7578 110.5172 110.7535 110.5892 115.0161 124.8462 120.127 -DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 8 8 6 6 6 4 4 5 5 1 1 6 5 5 5 5 5 6 6 6 6 7 7 7 6 6 8 8 8 7 7 7 7 9 9 9 4 7 10 11 12 1 9 1 9 2 3 2 178.4959 -4.1941 -67.0521 174.5611 55.7361 88.5014 -89.9014 -88.7763 92.821 -2.9009 178.3516 175.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.46619999999996 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.232401 0.000000 4.348404 2.932136 0.000000 3.770067 5.214822 3.885498 0.000000 3.467820 4.855960 3.605052 2.567820 0.000000 2.696559 4.084627 3.060473 1.673054 1.354224 0.000000 1.730613 2.703753 2.706306 2.806361 2.427482 1.473297 0.000000 3.636489 4.717580 3.886446 3.942931 1.440621 2.449519 2.824499 0.000000 2.716863 1.735431 1.736637 3.633121 3.270598 2.462877 1.343525 3.432174 0.000000 3.915459 4.162481 3.205412 4.339635 2.092057 2.793521 2.835705 1.092818 2.986937 0.000000 4.637807 5.761657 4.726825 4.608164 2.054179 3.317589 3.896963 1.093591 4.483177 1.771965 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5.17352 5.81456 5.82221 5.84051 5.84622 5.85354 5.85874 5.87015 5.88746 5.91005 7.37534 8.63450 8.78966 8.92977 22.26774 22.48039 22.49488 22.63046 41.46881 191.61587 217.51654 217.69140 217.86230 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75434 -100.74915 -100.74811 -88.06912 -18.83832 -10.03637 -10.03443 -10.00498 -9.97257 -9.23433 -9.22927 -9.22833 -7.67132 -7.06049 -7.05534 -7.05440 -7.04592 -7.04543 -7.04097 -7.04033 -7.04006 -7.03930 -5.69394 -5.68993 -5.68085 -1.03363 -0.89744 -0.84524 -0.80659 -0.75633 -0.70025 -0.66048 -0.58758 -0.52666 -0.49934 -0.48197 -0.44778 -0.44129 -0.42425 -0.40115 -0.36353 -0.35264 -0.33750 -0.33242 -0.32410 -0.31485 -0.30279 -0.29294 -0.24612 -0.23814 -0.20062 -0.11820 -0.07716 -0.05341 -0.02827 0.03163 0.04717 0.08702 0.10829 0.14288 0.14773 0.17265 0.19655 0.21227 0.22293 0.24905 0.27390 0.29020 0.32981 0.34837 0.35174 0.35557 0.39156 0.39208 0.43049 0.46141 0.50312 0.54251 0.56221 0.57007 0.58235 0.59686 0.61611 0.62707 0.63798 0.65944 0.69401 0.70005 0.71418 0.72323 0.76632 0.79259 0.83491 0.87792 0.91905 0.96126 1.03178 1.07446 1.07662 1.09985 1.16190 1.18294 1.64894 5.10353 5.12839 5.17352 5.81456 5.82221 5.84051 5.84622 5.85354 5.85874 5.87015 5.88746 5.91005 7.37534 8.63450 8.78966 8.92977 22.26774 22.48039 22.49488 22.63046 41.46881 191.61587 217.51654 217.69140 217.86230 0.00000 -0.00013 0.39718 0.00000 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-1.43153 -1.19005 0.43312 0.26728 0.28446 0.00191 0.01279 0.00316 -0.00850 0.08192 0.05331 0.05389 0.02274 0.07778 0.02083 -0.02246 -0.01071 -0.02690 -0.01834 -0.04632 -0.08754 -0.00109 -0.10221 -0.15376 0.07068 0.04010 -0.00523 -0.00355 -0.00965 -0.01839 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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97489 1.00952 1.09864 0.91808 1.80381 1.78163 1.80241 0.22658 0.22853 0.22731 0.94445 0.66066 0.91956 0.92004 0.49386 0.93991 0.74385 1.22399 0.97483 1.00987 1.09897 0.90632 1.78429 1.80129 1.80216 0.22831 0.22674 0.22736 0.69452 0.91252 0.91609 0.53824 0.86379 0.93885 0.74386 1.22398 0.97502 1.00944 1.10197 0.90792 1.80349 1.78141 1.80266 0.22644 0.22849 0.22713 0.94162 0.65813 0.92436 0.90898 0.48840 0.93778 0.74107 1.22732 0.97797 1.00871 1.07895 0.88684 1.80468 1.79505 1.79575 0.21051 0.21251 0.21180 0.77223 0.63854 0.65912 0.77780 0.65296 0.43660 1.13234 0.85933 0.95467 0.85149 1.22013 1.23985 0.98357 0.37037 0.42868 0.08532 1.17456 0.81396 0.78207 0.51669 0.86755 0.77099 0.86696 0.14671 0.22903 0.01728 1.17427 0.81404 0.74290 0.47558 0.92304 0.80191 0.89396 -0.04104 -0.08046 0.23572 1.17428 0.81432 0.75177 0.67472 0.96572 0.97447 0.72689 0.19547 0.17985 0.06289 1.17435 0.81405 0.74398 0.68991 0.84857 0.81973 0.91776 0.07542 0.03470 0.26826 0.51497 0.23998 0.51387 0.22677 0.51456 0.24209 1.1507 -0.6634 -3.7287 3.9582 -84.6617 -78.4770 -76.9824 1.7893 5.3146 -0.0031 -4.6213 1.5634 3.0579 1.7893 5.3146 -0.0031 -31.4228 -0.4255 -54.2582 -15.0908 -6.3442 -20.1538 -23.6029 -0.6412 -11.9158 0.0373 -1404.0111 -745.6299 -556.2001 -1.5315 83.3555 2.4844 -4.1555 94.2868 -2.1215 -366.8123 -312.5785 -227.2671 -1.2668 23.2405 0.3065 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.302689 0.000000 4.465265 3.028912 0.000000 3.787639 5.236797 3.977339 0.000000 3.526476 5.036676 3.746859 2.658060 0.000000 2.782809 4.216852 3.162573 1.677704 1.379881 0.000000 1.822129 2.794542 2.747374 2.772749 2.465706 1.497274 0.000000 3.669875 4.847505 3.933545 4.046229 1.492302 2.490942 2.833837 0.000000 2.768108 1.787877 1.803136 3.648996 3.387036 2.544001 1.356794 3.478623 0.000000 4.066956 4.407263 3.231353 4.412128 2.137924 2.847852 2.915461 1.102850 3.105134 0.000000 4.610264 5.922211 4.845664 4.710032 2.055936 3.332242 3.896944 1.098418 4.562211 1.808855 0.000000 2.994729 4.540243 4.367298 4.391150 2.147123 2.783286 2.705051 1.102943 3.457463 1.815160 1.809720 0.000000 0.9419548 0.6442270 0.5342619 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2926 NPrTT= 13397 LenC2= 2569 LenP2D= 8078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.79D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2006.89424315695 -2006.90283566207 -0.008592505119 -2006.91555371101 -0.012718048942 -2006.91952107649 -0.003967365481 -2006.96047058054 -0.040949504044 -2006.98459143174 -0.024120851206 -2006.98621018008 -0.001618748340 -2006.98633461640 -0.000124436315 -2006.98634614551 -0.000011529114 -2006.98634860788 -0.000002462372 -2006.98643216156 -0.000083553678 -2006.98643240354 -0.000000241975 -2006.98643153428 0.000000869258 -2006.98643248907 -0.000000954792 -2006.98643249699 -0.000000007915 -2006.98643249775 -0.000000000765 -2006.98643249781 -0.000000000057 -2006.98643249783 -0.000000000022 -2006.98643249784 -0.000000000010 -2006.98643250 19 2.001706825993e+03 -6.357060871128e+03 1.549936607845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52708132e-01 -2.60997431e-01 -1.46697415e+00 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 16 8 6 6 6 6 1 1 1 0.004913154 -0.035995758 0.001261224 0.028472164 -0.009606082 -0.002536849 -0.005174772 0.027848469 -0.001360432 0.005211422 -0.001653785 0.012295753 -0.020739605 0.005829410 -0.006394382 -0.012913194 0.007225328 0.013474095 -0.010661325 0.023871383 0.003384738 0.004964741 -0.003658508 -0.017344094 -0.000789244 -0.011403116 -0.000017604 0.007530707 0.002044902 -0.002534224 -0.005758266 0.002158599 0.001147722 0.004944219 -0.006660842 -0.001375947 0.035995758 0.012318887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2006.99747010900 -2006.99748428973 -0.000014180728 -2006.99748376200 0.000000527727 -2006.99748449802 -0.000000736014 -2006.99748451091 -0.000000012888 -2006.99748451489 -0.000000003987 -2006.99748451560 -0.000000000710 -2006.99748451571 -0.000000000106 -2006.99748451570 0.000000000004 -2006.99748452 9 2.001084910141e+03 -6.322016202562e+03 1.532869319933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227438. IVT= 69262 IEndB= 69262 NGot= 939524096 MDV= 905369939 LenX= 905369939 LenY= 905353114 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.752128 -100.750808 -100.743006 -88.079402 -18.843732 -10.044513 -10.042054 -10.015041 -9.978191 -9.230686 -9.229435 -9.221479 -7.681105 -7.057198 -7.056033 -7.048006 -7.042321 -7.042090 -7.041124 -7.040624 -7.033334 -7.032752 -5.703735 -5.699733 -5.690753 -1.016670 -0.874353 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-0.01100 -0.02133 -0.01597 0.03706 0.05108 0.07371 -0.05839 -0.05725 -0.02372 -0.17074 0.05317 -0.03521 0.06247 -0.05101 -0.07579 0.14360 0.04313 0.09633 0.06809 -0.13850 -0.02979 0.03618 -0.08651 0.11058 0.01274 0.18318 0.08223 -0.28969 -0.21152 0.75374 0.04607 -1.08592 -0.13228 -0.03765 0.38990 0.19924 0.00079 0.00247 -0.00423 0.00596 -0.01993 -0.00185 -0.00871 -0.02475 -0.00469 -0.00160 0.01299 -0.00245 0.02175 0.00780 -0.00428 0.00574 0.01550 0.00621 0.02622 0.00169 0.00992 0.00396 0.00153 -0.00044 0.00134 0.00000 0.00003 -0.00003 0.00002 -0.00059 0.00017 -0.00027 -0.00055 0.00419 0.00012 0.00082 -0.00066 0.00032 -0.00018 0.00000 0.00010 -0.00040 -0.00010 -0.00020 0.00019 -0.00125 0.00017 -0.00002 -0.00007 -0.00005 -0.00221 -0.00210 0.00738 0.00039 -0.00061 0.01219 0.00987 -0.01318 0.04708 -0.02408 0.02957 -0.08836 0.04218 -0.01734 0.02822 -0.05758 0.10431 0.08024 0.02668 -0.07716 0.00383 -0.05036 -0.01033 0.02976 0.09004 0.00001 -0.06366 0.00771 0.01611 -0.07297 0.08703 -0.16490 -1.27627 -0.01310 -1.35422 0.91350 0.69447 0.18365 0.69202 -0.14360 0.00888 0.12295 -0.09112 -0.29250 -0.18759 0.02508 0.38913 0.09521 -0.41810 -0.13389 -0.00042 -0.16990 0.10906 0.05164 0.15184 -0.08188 -0.11598 0.35705 0.06515 -0.42266 -0.27984 0.00954 -0.22006 0.29705 -0.56471 -0.32327 -0.03387 0.25073 -1.04899 1.14126 0.04378 -1.10045 -0.05969 2.16686 -0.04236 -0.15971 0.16242 0.24646 0.00123 0.00658 0.00503 -0.01473 0.08619 -0.02295 0.07164 0.08279 0.06658 0.00932 -0.02883 -0.00999 -0.02777 -0.01687 -0.03675 -0.06784 -0.00711 -0.04154 -0.17786 0.05975 0.03437 -0.00526 -0.00302 -0.00819 -0.01460 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 S 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74386 1.22397 0.97506 1.01011 1.09817 0.92404 1.80361 1.78039 1.80262 0.22691 0.22914 0.22758 0.93810 0.63799 0.91893 0.93797 0.52583 0.96047 0.74387 1.22397 0.97511 1.00988 1.10239 0.90696 1.78321 1.80085 1.80262 0.22864 0.22696 0.22742 0.67725 0.90467 0.92067 0.55423 0.87031 0.95057 0.74387 1.22396 0.97514 1.00990 1.10195 0.91468 1.80329 1.78057 1.80271 0.22672 0.22893 0.22737 0.93601 0.64222 0.92215 0.92460 0.51836 0.95128 0.74108 1.22730 0.97816 1.00856 1.08348 0.88721 1.80648 1.79505 1.79345 0.21006 0.21248 0.21222 0.79707 0.63830 0.62906 0.81792 0.65587 0.37851 1.13245 0.85924 0.95987 0.87689 1.19625 1.23799 0.96649 0.37255 0.43710 0.11458 1.17462 0.81398 0.78249 0.53079 0.84899 0.76221 0.86856 0.15556 0.22362 0.00676 1.17444 0.81401 0.74354 0.51649 0.91102 0.75819 0.87378 -0.07300 -0.05156 0.24148 1.17438 0.81429 0.75287 0.69180 0.95516 0.97174 0.70134 0.19090 0.18327 0.06866 1.17450 0.81407 0.74005 0.72783 0.83022 0.77740 0.90347 0.06419 0.04088 0.26680 0.50997 0.24143 0.51123 0.23169 0.50930 0.24283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S O C C C C H H H 0.035245 0.090419 0.066274 0.127734 -0.153400 -0.167594 0.091589 -0.504416 -0.339394 0.248593 0.257088 0.247861 0.00000 3.45387616e-01 -1.86926967e-01 -1.42959535e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8779 -0.4751 -3.6337 3.7683 -84.5706 -79.2588 -76.4699 1.3732 4.9884 0.1045 -4.4708 0.8409 3.6299 1.3732 4.9884 0.1045 -33.2804 3.1258 -55.8033 -16.3305 -5.8383 -20.5942 -26.2216 0.3923 -13.1021 -0.0025 -1443.2432 -779.7360 -573.8497 -5.4108 80.1154 0.6469 -0.9042 86.3672 3.3224 -380.8550 -324.1994 -237.6459 -0.1001 20.0122 0.6540 0 -2006.9974845 9.303E-9 5.859E-5 -3.323955,0.6252185,2.6987365,1.0209641,3.7087719,0.0777077 C01 [X(C4H3Cl3O1S1)] 0.3453876 -0.186927 -1.4295954 @ 0.000006982 -0.000002257 -0.000015485 0.000093420 -0.000009479 0.000020374 0.000016163 0.000000406 0.000022246 0.000021583 -0.000027786 -0.000062453 0.000007316 -0.000047203 -0.000156065 -0.000026584 0.000056962 0.000136824 0.000047679 -0.000046135 -0.000044678 -0.000073502 0.000031470 0.000113242 -0.000170665 0.000036170 0.000002278 0.000020113 0.000003097 0.000001321 0.000024421 -0.000003754 0.000006433 0.000033075 0.000008508 -0.000024037 202.46619999999996 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000144782 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3Cl3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.46619999999996 0 1 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21802.inp" -scrdir="/scratch/" chk=000144782-Freq.chk nprocshared=8 mem=21GB #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 000144782 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 32 16 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000067 0.030392 0.010832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954792e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.0645056568 128 276 128 51 51 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.302690 0.000000 4.465265 3.028911 0.000000 3.787640 5.236797 3.977339 0.000000 3.526476 5.036676 3.746858 2.658059 0.000000 2.782809 4.216851 3.162573 1.677704 1.379880 0.000000 1.822130 2.794541 2.747373 2.772749 2.465706 1.497274 0.000000 3.669875 4.847505 3.933544 4.046228 1.492302 2.490942 2.833837 0.000000 2.768109 1.787878 1.803136 3.648995 3.387036 2.544000 1.356794 3.478623 0.000000 4.066956 4.407263 3.231352 4.412127 2.137924 2.847851 2.915460 1.102850 3.105134 0.000000 4.610264 5.922212 4.845664 4.710032 2.055936 3.332242 3.896944 1.098418 4.562211 1.808855 0.000000 2.994729 4.540244 4.367298 4.391150 2.147124 2.783286 2.705051 1.102943 3.457463 1.815160 1.809720 0.000000 C4H3Cl3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 202.46619999999996 AuxInfo=1/0/N:8,7,9,6,1,2,3,5,4/E:(6,7)/CRV:2.3,3.3,4.3,9.1/rA:12ClClClS1OC3C3CC3HHH/rB:;;;;s4s5;s1s6;s5;s2s3s7;s8;s8;s8;/rC:;;;;;;;;;;;; 0.9419549 0.6442271 0.5342619 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= 2926 NPrTT= 13397 LenC2= 2569 LenP2D= 8078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.79D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 124 124 124 124 124 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -2006.91138228310 -2006.91321120616 -0.001828923058 -2006.91587238385 -0.002661177691 -2006.94586184413 -0.029989460279 -2006.96814836064 -0.022286516516 -2006.99591485144 -0.027766490792 -2006.99726024851 -0.001345397075 -2006.99740800951 -0.000147760994 -2006.99742104169 -0.000013032185 -2006.99742439939 -0.000003357699 -2006.99750467688 -0.000080277493 -2006.99750481729 -0.000000140409 -2006.99750377464 0.000001042653 -2006.99750495611 -0.000001181471 -2006.99750497130 -0.000000015192 -2006.99750497241 -0.000000001110 -2006.99750497246 -0.000000000052 -2006.99750497251 -0.000000000046 -2006.99750497251 0.000000000000 -2006.99750497 19 2.001084972362e+03 -6.322016317229e+03 1.532869334238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227898. IVT= 69722 IEndB= 69722 NGot= 2818572288 MDV= 2784417671 LenX= 2784417671 LenY= 2784400846 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= 8256 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 2818572036 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35162129. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.01D-14 2.56D-09 XBig12= 2.45D+02 9.80D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.01D-14 2.56D-09 XBig12= 1.49D+02 3.15D+00. 36 vectors produced by pass 2 Test12= 1.01D-14 2.56D-09 XBig12= 4.84D-01 1.18D-01. 36 vectors produced by pass 3 Test12= 1.01D-14 2.56D-09 XBig12= 1.09D-03 5.07D-03. 34 vectors produced by pass 4 Test12= 1.01D-14 2.56D-09 XBig12= 1.33D-06 1.61D-04. 10 vectors produced by pass 5 Test12= 1.01D-14 2.56D-09 XBig12= 2.16D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 2.56D-09 XBig12= 2.93D-14 3.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 191 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.770 4.879 92.372 11.825 2.904 84.197 204.373 11.084 183.943 53.007 16.632 198.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206.200S 2017-07-22T00:22:19.000+02:00 -100.75212 -100.75081 -100.74301 -88.07940 -18.84374 -10.04451 -10.04205 -10.01503 -9.97819 -9.23068 -9.22944 -9.22148 -7.68110 -7.05719 -7.05604 -7.04801 -7.04232 -7.04208 -7.04113 -7.04063 -7.03334 -7.03275 -5.70373 -5.69973 -5.69075 -1.01667 -0.87435 -0.82068 -0.79594 -0.75175 -0.69777 -0.66379 -0.58577 -0.51954 -0.48940 -0.47153 -0.43982 -0.43714 -0.41434 -0.38924 -0.36649 -0.35173 -0.33055 -0.32664 -0.32147 -0.31184 -0.30625 -0.29237 -0.25141 -0.24547 -0.20800 -0.12996 -0.08419 -0.08206 -0.05414 0.00806 0.02026 0.08291 0.09113 0.13756 0.14412 0.17249 0.19432 0.20343 0.22168 0.23340 0.27158 0.28563 0.31542 0.33854 0.34543 0.35658 0.37818 0.39509 0.44281 0.45178 0.48828 0.52961 0.55746 0.57042 0.57725 0.59999 0.61981 0.62924 0.63694 0.65397 0.69154 0.70309 0.71642 0.71869 0.76169 0.78894 0.82397 0.88091 0.91514 0.94436 1.02541 1.05665 1.06578 1.09068 1.12914 1.17558 1.63449 5.09442 5.12115 5.16279 5.81341 5.82387 5.83799 5.84579 5.85981 5.86251 5.87397 5.88622 5.91118 7.35911 8.59958 8.75108 8.87000 22.25550 22.47111 22.48363 22.61298 41.45718 191.59663 217.47310 217.64137 217.78789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S O C C C C H H H 0.035218 0.090488 0.066312 0.127664 -0.153429 -0.167511 0.091688 -0.504363 -0.339581 0.248584 0.257087 0.247843 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl S O C C C C 0.035218 0.090488 0.066312 0.127664 -0.153429 -0.167511 0.091688 0.249150 -0.339581 0.00000 5.33966280e-01 1.58887087e-01 1.37402819e+00 1.06769614e+02 4.87893293e+00 9.23723718e+01 1.18247289e+01 2.90361658e+00 8.41973143e+01 -6.4223 -0.0022 -0.0008 0.0008 5.4985 9.6784 20.8046 70.2328 96.7942 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 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 20.6517 70.2233 96.7396 108.0219 135.7478 156.8298 175.1523 208.9541 271.3902 326.0427 357.7569 407.6980 454.6987 553.4273 563.9266 710.2208 792.6122 868.4932 919.0348 1093.8963 1124.7807 1174.1402 1194.0897 1428.1564 1455.1363 1464.0448 1615.6847 3002.2198 3111.8431 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