Gaussian 09 GINC-KIMIK2026 CBGUSER 000138423 EM64L-G09RevD.01 12-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 174.96899999999994 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3176.inp" -scrdir="/scratch/" chk=000138423.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 000138423 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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 R12 1 2 3 4 5 5 6 7 8 9 9 10 5 6 7 8 6 7 8 9 10 10 11 12 1.7296 1.7296 1.227 1.227 1.3394 1.4865 1.4865 1.4767 1.4767 1.3329 1.0843 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 123.2141 115.6291 121.1568 123.2169 115.6296 121.1535 122.6278 120.063 117.3092 122.6385 120.0489 117.3125 121.534 117.6363 120.8296 121.534 117.6436 120.8224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8 12 -0.0231 -179.9936 179.9628 -0.0077 -0.0233 179.9638 179.9897 -0.0232 -0.0384 -179.9478 179.9343 0.0248 -179.9741 0.0084 0.0385 -179.979 -179.9217 0.0617 -0.0098 179.9736 -0.0218 179.9953 179.9962 0.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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= 2628 NPrTT= 13094 LenC2= 2396 LenP2D= 8371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.70D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01008 0.01009 0.01010 0.01688 0.01704 0.02030 0.02043 0.02268 0.02369 0.15505 0.16000 0.22431 0.23705 0.24741 0.25000 0.25000 0.25000 0.25262 0.26143 0.32552 0.32649 0.34249 0.34549 0.35309 0.35475 0.36567 0.54502 0.61594 0.84795 0.92344 RFO step: Lambda=-2.38834487D-05 EMin= 1.00797156D-02 1 2 3 0.00183526 0.00000354 0.00000000 0.00000335 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.37705 3.37707 2.38710 2.38711 2.59515 2.84939 2.84936 2.81649 2.81650 2.57577 2.07009 2.07009 2.13943 2.02494 2.11882 2.13942 2.02494 2.11882 2.13119 2.11764 2.03435 2.13121 2.11762 2.03435 2.13001 2.01399 2.13919 2.13002 2.01398 2.13919 0.00002 3.14142 -3.14146 -0.00006 0.00030 3.14118 -3.14140 -0.00052 -0.00089 -3.14118 3.14088 0.00059 3.14145 -0.00021 0.00057 -3.14110 -3.14085 0.00081 -0.00055 3.14111 -0.00003 3.14149 -3.14154 -0.00002 0.00110 0.00110 0.00125 0.00124 -0.00067 -0.00156 -0.00156 -0.00061 -0.00061 -0.00061 -0.00026 -0.00026 0.00017 -0.00019 0.00002 0.00017 -0.00019 0.00002 0.00012 -0.00030 0.00018 0.00011 -0.00029 0.00018 -0.00020 -0.00001 0.00021 -0.00020 -0.00001 0.00021 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00496 0.00496 0.00200 0.00200 -0.00086 -0.00084 -0.00082 -0.00103 -0.00104 -0.00052 0.00041 0.00041 -0.00157 0.00175 -0.00019 -0.00157 0.00176 -0.00019 -0.00021 -0.00018 0.00040 -0.00022 -0.00018 0.00040 -0.00021 -0.00116 0.00137 -0.00021 -0.00117 0.00138 0.00002 -0.00007 0.00006 -0.00004 0.00014 -0.00008 0.00011 -0.00011 -0.00026 0.00013 -0.00017 0.00022 -0.00015 -0.00011 0.00007 0.00011 0.00012 0.00021 -0.00026 -0.00018 0.00012 0.00003 0.00008 -0.00001 0.00098 0.00098 0.00048 0.00048 -0.00030 -0.00462 -0.00462 -0.00103 -0.00103 -0.00036 -0.00103 -0.00103 0.00204 -0.00219 0.00015 0.00204 -0.00219 0.00015 0.00064 -0.00111 0.00047 0.00063 -0.00109 0.00047 -0.00061 0.00010 0.00051 -0.00062 0.00011 0.00051 0.00002 0.00062 -0.00022 0.00038 -0.00191 0.00218 -0.00168 0.00240 0.00377 -0.00256 0.00321 -0.00312 0.00163 0.00176 -0.00242 -0.00230 -0.00313 -0.00358 0.00315 0.00270 -0.00039 0.00009 -0.00052 -0.00004 0.00594 0.00593 0.00248 0.00247 -0.00116 -0.00546 -0.00544 -0.00207 -0.00207 -0.00088 -0.00062 -0.00062 0.00047 -0.00043 -0.00004 0.00047 -0.00043 -0.00004 0.00042 -0.00129 0.00086 0.00041 -0.00128 0.00086 -0.00082 -0.00106 0.00188 -0.00083 -0.00106 0.00189 0.00004 0.00054 -0.00017 0.00033 -0.00177 0.00210 -0.00157 0.00230 0.00351 -0.00243 0.00304 -0.00290 0.00148 0.00164 -0.00235 -0.00219 -0.00301 -0.00337 0.00289 0.00252 -0.00027 0.00013 -0.00044 -0.00005 3.38299 3.38300 2.38958 2.38958 2.59399 2.84393 2.84392 2.81442 2.81442 2.57488 2.06946 2.06946 2.13990 2.02451 2.11878 2.13989 2.02451 2.11878 2.13162 2.11635 2.03522 2.13162 2.11634 2.03522 2.12919 2.01293 2.14107 2.12919 2.01292 2.14107 0.00006 -3.14122 3.14156 0.00028 -0.00146 -3.13990 3.14022 0.00178 0.00262 3.13957 -3.13926 -0.00231 -3.14025 0.00143 -0.00178 3.13990 3.13933 -0.00257 0.00234 -3.13956 -0.00030 -3.14157 3.14120 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001563 0.000484 0.004385 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.170986e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 4 5 5 6 7 8 9 9 10 5 6 7 8 6 7 8 9 10 10 11 12 1.7871 1.7871 1.2632 1.2632 1.3733 1.5078 1.5078 1.4904 1.4904 1.363 1.0954 1.0954 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0012|-DE/DX = 0.0012|-DE/DX = -0.0007|-DE/DX = -0.0016|-DE/DX = -0.0016|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 6 2 2 5 3 3 5 4 4 6 7 7 10 8 8 9 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 5 8 8 5 9 9 6 10 10 10 11 11 9 12 12 122.5802 116.0204 121.3993 122.5799 116.0208 121.3993 122.1084 121.3319 116.5597 122.1094 121.3306 116.5599 122.0406 115.3929 122.5665 122.0411 115.3926 122.5663 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1 1 7 7 1 1 6 6 2 2 5 5 3 3 5 5 4 4 6 6 7 7 11 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 8 2 8 3 9 3 9 4 10 4 10 10 11 10 11 9 12 9 12 8 12 8 0.0009 -180.0099 180.0076 -0.0032 0.0174 -180.0236 180.0111 -0.0299 -0.051 180.0236 -180.0408 0.0338 -180.0079 -0.0123 0.0327 180.0283 180.0426 0.0461 -0.0313 -180.0278 -0.0019 -180.0057 180.0028 -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 0 174.96899999999994 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.234300 0.000000 2.943592 5.089839 0.000000 5.089833 2.943801 5.330700 0.000000 1.729559 2.706237 2.383735 3.580835 0.000000 2.706153 1.729614 3.580819 2.383815 1.339400 0.000000 2.724940 4.090555 1.227004 4.104223 1.486524 2.462521 0.000000 4.090406 2.724953 4.104221 1.227013 2.462436 1.486472 2.877500 0.000000 4.089711 4.586653 2.345501 3.550483 2.530702 2.861796 1.476659 2.452742 0.000000 4.586553 4.089758 3.550587 2.345344 2.861749 2.530702 2.452742 1.476659 1.332900 0.000000 4.924659 5.670847 2.596277 4.446256 3.505612 3.945041 2.200387 3.446038 1.084320 2.105649 0.000000 5.670784 4.924782 4.446362 2.596166 3.945032 3.505679 3.446024 2.200496 2.105603 1.084355 2.444200 0.000000 1.2357154 1.0435848 0.5657762 -10.03591 -10.00985 -10.00925 -9.96075 -9.96009 -9.22477 -9.22472 -7.05065 -7.05065 -7.03716 -7.03715 -7.03521 -7.03520 -1.01987 -1.01778 -0.88004 -0.82640 -0.80353 -0.72116 -0.66560 -0.59398 -0.58202 -0.51186 -0.47312 -0.45137 -0.44663 -0.44549 -0.40715 -0.40532 -0.39598 -0.39255 -0.36706 -0.32611 -0.31238 -0.30086 -0.29318 -0.26051 -0.25374 -0.24813 -0.18029 -0.07951 -0.05562 -0.04845 0.02240 0.05721 0.09048 0.12646 0.12881 0.15171 0.17554 0.19870 0.21754 0.24529 0.27183 0.28879 0.29024 0.30024 0.31332 0.33071 0.34471 0.35285 0.36511 0.37294 0.37472 0.39287 0.41217 0.46458 0.47257 0.47559 0.48064 0.52174 0.53726 0.54851 0.60990 0.61037 0.63544 0.64483 0.68214 0.71583 0.73054 0.74380 0.75238 0.76119 0.81520 0.82168 0.83929 0.88456 0.93089 0.97882 0.98645 1.04278 1.06247 1.12550 1.18374 1.34979 1.59699 1.70542 5.82303 5.82796 5.85730 5.85796 5.88408 5.92613 8.71750 8.91717 22.18874 22.47072 22.51822 22.52394 22.64102 22.70886 41.48757 41.52963 217.61806 217.84299 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74470 -100.74470 -18.80205 -18.80204 -10.03595 -10.03591 -10.00985 -10.00925 -9.96075 -9.96009 -9.22477 -9.22472 -7.05065 -7.05065 -7.03716 -7.03715 -7.03521 -7.03520 -1.01987 -1.01778 -0.88004 -0.82640 -0.80353 -0.72116 -0.66560 -0.59398 -0.58202 -0.51186 -0.47312 -0.45137 -0.44663 -0.44549 -0.40715 -0.40532 -0.39598 -0.39255 -0.36706 -0.32611 -0.31238 -0.30086 -0.29318 -0.26051 -0.25374 -0.24813 -0.18029 -0.07951 -0.05562 -0.04845 0.02240 0.05721 0.09048 0.12646 0.12881 0.15171 0.17554 0.19870 0.21754 0.24529 0.27183 0.28879 0.29024 0.30024 0.31332 0.33071 0.34471 0.35285 0.36511 0.37294 0.37472 0.39287 0.41217 0.46458 0.47257 0.47559 0.48064 0.52174 0.53726 0.54851 0.60990 0.61037 0.63544 0.64483 0.68214 0.71583 0.73054 0.74380 0.75238 0.76119 0.81520 0.82168 0.83929 0.88456 0.93089 0.97882 0.98645 1.04278 1.06247 1.12550 1.18374 1.34979 1.59699 1.70542 5.82303 5.82796 5.85730 5.85796 5.88408 5.92613 8.71750 8.91717 22.18874 22.47072 22.51822 22.52394 22.64102 22.70886 41.48757 41.52963 217.61806 217.84299 0.39538 0.03778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08619 -0.07888 0.00150 0.00048 0.00000 0.00000 0.00005 -0.00003 0.00143 -0.00110 0.01625 -0.02281 -0.00999 0.01453 -0.00616 -0.00916 -0.00613 0.00323 0.00544 0.00710 -0.00005 0.00616 -0.00183 0.00001 -0.00109 -0.00169 0.00000 0.00000 -0.00101 0.00000 0.00041 0.00000 0.00074 0.00017 0.00000 0.00000 -0.00001 -0.00821 -0.00877 0.00002 0.00030 0.00256 -0.00084 -0.00095 0.00391 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6PY 6PZ 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 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 O 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 H 1S|2S|12 H 1S|2S 0.74385 1.22400 0.97493 1.00936 1.09997 0.91202 1.79783 1.78859 1.80138 0.22698 0.22787 0.22737 0.86954 0.75022 0.90633 0.78837 0.61688 0.92580 0.74385 1.22400 0.97493 1.00936 1.09997 0.91202 1.79783 1.78859 1.80138 0.22698 0.22787 0.22737 0.86951 0.75022 0.90634 0.78836 0.61692 0.92582 1.13253 0.85910 0.98328 0.85023 1.08476 1.36801 0.91860 0.18892 0.42826 0.32495 1.13253 0.85910 0.98328 0.85024 1.08477 1.36802 0.91858 0.18893 0.42827 0.32495 1.17438 0.81378 0.74729 0.66825 0.92462 0.83971 0.83242 -0.02504 0.02182 0.24406 1.17438 0.81378 0.74728 0.66826 0.92462 0.83970 0.83244 -0.02505 0.02183 0.24406 1.17450 0.81382 0.79631 0.28755 0.88059 0.92637 0.71655 0.07448 -0.06873 0.15656 1.17450 0.81382 0.79631 0.28755 0.88059 0.92637 0.71656 0.07448 -0.06884 0.15657 1.17442 0.81398 0.76597 0.52135 0.95506 0.93190 0.73080 0.01060 0.13123 0.21517 1.17442 0.81398 0.76598 0.52137 0.95505 0.93190 0.73078 0.01064 0.13120 0.21515 0.51166 0.20866 0.51165 0.20868 -0.0003 1.7639 -0.0004 1.7639 -86.3377 -62.2057 -68.5028 -0.0010 -0.0036 0.0006 -13.9890 10.1430 3.8459 -0.0010 -0.0036 0.0006 0.0020 99.1734 -0.0162 -0.0015 18.3718 -0.0105 0.0002 26.7163 0.0047 -0.0041 -1297.9372 -1007.1100 -69.3482 -0.0086 -0.0208 0.0004 0.0243 0.0004 0.0100 -349.0830 -192.9079 -200.5807 -0.0039 -0.0018 0.0010 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.297881 0.000000 3.011295 5.206683 0.000000 5.206679 3.011315 5.470656 0.000000 1.787057 2.778951 2.427758 3.661534 0.000000 2.778946 1.787067 3.661535 2.427759 1.373294 0.000000 2.798450 4.188300 1.263199 4.207583 1.507834 2.513398 0.000000 4.188276 2.798450 4.207578 1.263204 2.513382 1.507817 2.944447 0.000000 4.170019 4.678068 2.403125 3.637542 2.550412 2.894212 1.490421 2.496953 0.000000 4.678046 4.170025 3.637539 2.403119 2.894201 2.550403 2.496944 1.490425 1.363037 0.000000 4.993766 5.772535 2.618555 4.556866 3.522451 3.987360 2.195816 3.508194 1.095443 2.159932 0.000000 5.772513 4.993765 4.556868 2.618533 3.987348 3.522437 3.508184 2.195815 2.159929 1.095443 2.542340 0.000000 1.1865793 0.9963156 0.5415778 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= 116 116 116 116 116 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13094 LenC2= 2386 LenP2D= 8293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1299.51720447212 -1299.26557923656 0.251625235556 -1299.61938807931 -0.353808842750 -1299.68761169870 -0.068223619383 -1299.70340924338 -0.015797544683 -1299.70536164697 -0.001952403589 -1299.70552762702 -0.000165980050 -1299.70554314124 -0.000015514219 -1299.70556555642 -0.000022415184 -1299.70556604815 -0.000000491731 -1299.70571764738 -0.000151599222 -1299.70571781423 -0.000000166857 -1299.70571772962 0.000000084615 -1299.70571782489 -0.000000095272 -1299.70571782654 -0.000000001648 -1299.70571782659 -0.000000000054 -1299.70571782676 -0.000000000172 -1299.70571782677 -0.000000000010 -1299.70571782676 0.000000000015 -1299.70571783 19 1.296217733810e+03 -4.372790211609e+03 1.127387777373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22660016e-04 6.93952908e-01 -1.61248376e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 8 8 6 6 6 6 6 6 1 1 -0.016103552 -0.025010862 0.000007049 0.016088840 -0.024987646 -0.000004178 -0.056015280 -0.002182854 -0.000006100 0.056019539 -0.002211215 -0.000025796 -0.014985667 0.012131608 -0.000009366 0.015001866 0.012116134 -0.000037290 0.035030326 0.008935695 0.000013451 -0.035001488 0.008980946 0.000125218 -0.016310340 0.002561246 -0.000017993 0.016275835 0.002587105 -0.000053887 -0.008053254 0.003554644 0.000012381 0.008053175 0.003525199 -0.000003489 0.056019539 0.018340124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.71616332190 -1299.71624448682 -0.000081164914 -1299.71621025456 0.000034232257 -1299.71629462546 -0.000084370896 -1299.71630603524 -0.000011409787 -1299.71647396215 -0.000167926904 -1299.71647410973 -0.000000147584 -1299.71647399191 0.000000117816 -1299.71647410604 -0.000000114130 -1299.71647413282 -0.000000026776 -1299.71647413470 -0.000000001885 -1299.71647413477 -0.000000000068 -1299.71647413479 -0.000000000015 -1299.71647413477 0.000000000013 -1299.71647413 14 1.295442415416e+03 -4.343908885486e+03 1.113454527432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27364958. IVT= 63214 IEndB= 63214 NGot= 939524096 MDV= 913103453 LenX= 913103453 LenY= 913088612 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= 7260 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 O O O O O O O O O O O O O O O O O O O O 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 -100.744256 -100.744254 -18.808113 -18.808111 -10.044294 -10.044264 -10.020386 -10.019951 -9.973106 -9.972614 -9.222933 -9.222883 -7.049225 -7.049221 -7.035361 -7.035356 -7.033563 -7.033551 -1.002362 -1.000353 -0.861821 -0.811406 -0.797580 -0.717700 -0.671903 -0.593333 -0.577581 -0.503244 -0.474770 -0.450467 -0.440245 -0.436486 -0.407713 -0.397055 -0.395964 -0.390083 -0.358377 -0.320506 -0.310496 -0.300463 -0.291942 -0.262101 -0.256646 -0.252881 -0.190133 -0.090260 -0.072267 -0.067841 -0.008589 0.040683 0.087309 0.107026 0.114139 0.142523 0.167645 0.191842 0.218103 0.243328 0.261749 0.269690 0.289249 0.299017 0.300344 0.312523 0.338290 0.353887 0.359950 0.362964 0.370361 0.371027 0.399195 0.446170 0.454578 0.467785 0.471116 0.503278 0.514198 0.545965 0.611795 0.613521 0.615186 0.642531 0.678508 0.711862 0.723987 0.729454 0.752820 0.760198 0.810171 0.815999 0.832777 0.876124 0.921504 0.968329 0.969315 1.023519 1.045268 1.114702 1.182668 1.335060 1.599532 1.689864 5.823797 5.825884 5.857342 5.859570 5.882851 5.924825 8.685785 8.883604 22.181519 22.464821 22.492915 22.505406 22.615446 22.677410 41.481438 41.516968 217.577160 217.799662 137.016835 137.016889 29.116468 29.116948 15.954205 15.957516 15.954497 15.954970 15.953223 15.955195 21.398623 21.398553 20.478710 20.478757 20.497528 20.497617 20.499349 20.499574 2.608203 2.648764 2.208775 2.925248 1.863767 2.257026 1.985461 1.760327 1.790874 1.431631 1.775882 2.085536 1.810744 1.226965 2.391793 1.633478 2.254925 1.739027 1.729151 2.320693 2.352026 1.646280 2.538966 2.096457 2.421055 2.472697 2.066787 1.625248 2.779933 2.125591 3.053461 2.142001 1.353557 2.192954 1.422515 1.545866 1.439744 1.354989 1.261651 1.682838 2.319736 2.325915 1.360216 1.393717 2.727017 1.941166 1.884237 1.361167 1.528959 2.399513 2.088492 1.840635 1.980368 3.162049 2.302910 2.344789 1.535162 3.310201 1.975551 2.268874 3.087388 2.968879 2.739863 2.646827 3.081005 2.854439 2.788045 2.624309 2.714329 2.413260 2.673834 2.611983 3.175862 2.940075 2.890661 2.996698 2.977526 2.912425 3.487570 2.691541 4.008745 2.891191 5.139733 5.218945 16.516559 16.520255 16.512565 16.575928 16.578270 16.504899 34.818441 34.921417 57.417297 57.398733 57.415338 57.379000 57.404290 57.385131 105.845285 105.840289 561.820619 562.063917 1.295442415416D+03 PT178.600S 2017-07-12T15:13:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.108734 0.108702 -0.138655 -0.138667 -0.241303 -0.241299 0.241992 0.242080 -0.250467 -0.250462 0.279677 0.279670 0.00000 -10.04426 -10.02039 -10.01995 -9.97311 -9.97261 -9.22293 -9.22288 -7.04922 -7.04922 -7.03536 -7.03536 -7.03356 -7.03355 -1.00236 -1.00035 -0.86182 -0.81141 -0.79758 -0.71770 -0.67190 -0.59333 -0.57758 -0.50324 -0.47477 -0.45047 -0.44025 -0.43649 -0.40771 -0.39705 -0.39596 -0.39008 -0.35838 -0.32051 -0.31050 -0.30046 -0.29194 -0.26210 -0.25665 -0.25288 -0.19013 -0.09026 -0.07227 -0.06784 -0.00859 0.04068 0.08731 0.10703 0.11414 0.14252 0.16765 0.19184 0.21810 0.24333 0.26175 0.26969 0.28925 0.29902 0.30034 0.31252 0.33829 0.35389 0.35995 0.36296 0.37036 0.37103 0.39920 0.44617 0.45458 0.46779 0.47112 0.50328 0.51420 0.54596 0.61179 0.61352 0.61519 0.64253 0.67851 0.71186 0.72399 0.72945 0.75282 0.76020 0.81017 0.81600 0.83278 0.87612 0.92150 0.96833 0.96932 1.02352 1.04527 1.11470 1.18267 1.33506 1.59953 1.68986 5.82380 5.82588 5.85734 5.85957 5.88285 5.92482 8.68578 8.88360 22.18152 22.46482 22.49292 22.50541 22.61545 22.67741 41.48144 41.51697 217.57716 217.79966 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74426 -100.74425 -18.80811 -18.80811 -10.04429 -10.04426 -10.02039 -10.01995 -9.97311 -9.97261 -9.22293 -9.22288 -7.04922 -7.04922 -7.03536 -7.03536 -7.03356 -7.03355 -1.00236 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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 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 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 O 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 H 1S|2S|12 H 1S|2S 0.74386 1.22397 0.97514 1.00956 1.10143 0.91482 1.79769 1.78758 1.80153 0.22720 0.22820 0.22753 0.86516 0.73389 0.90624 0.80657 0.63114 0.93580 0.74386 1.22397 0.97514 1.00956 1.10143 0.91482 1.79769 1.78758 1.80153 0.22720 0.22820 0.22753 0.86514 0.73390 0.90624 0.80655 0.63116 0.93580 1.13261 0.85903 0.98703 0.86647 1.05907 1.36464 0.91597 0.20236 0.43507 0.33145 1.13261 0.85903 0.98703 0.86647 1.05906 1.36464 0.91597 0.20236 0.43508 0.33145 1.17451 0.81382 0.74598 0.70522 0.90192 0.81424 0.81688 -0.03164 0.01706 0.24715 1.17451 0.81382 0.74598 0.70521 0.90191 0.81425 0.81689 -0.03165 0.01705 0.24715 1.17458 0.81387 0.79464 0.32603 0.86760 0.91178 0.70616 0.06476 -0.06982 0.16725 1.17458 0.81387 0.79464 0.32602 0.86760 0.91178 0.70616 0.06475 -0.06984 0.16725 1.17447 0.81402 0.76525 0.54267 0.94095 0.92345 0.72505 0.01344 0.12409 0.21899 1.17447 0.81402 0.76525 0.54267 0.94095 0.92345 0.72504 0.01343 0.12410 0.21899 0.50589 0.21874 0.50589 0.21874 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.082688 0.082680 -0.153703 -0.153708 -0.205140 -0.205124 0.243150 0.243160 -0.242375 -0.242369 0.275371 0.275371 0.00000 -5.57421049e-05 8.10450769e-01 -2.51738623e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 2.0600 -0.0006 2.0600 -86.8858 -62.2527 -69.1194 -0.0008 -0.0014 0.0014 -14.1331 10.4999 3.6332 -0.0008 -0.0014 0.0014 0.0027 102.2938 -0.0106 -0.0011 19.8572 -0.0093 0.0004 27.7584 0.0026 -0.0011 -1360.8731 -1048.2280 -70.5629 -0.0083 0.0125 -0.0019 0.0048 0.0199 -0.0166 -362.4934 -202.3541 -209.1314 -0.0052 0.0023 0.0002 0 -1299.7164741 4.806E-9 9.422E-4 -10.5076467,7.8064528,2.7011938,-0.0005738,-0.0010383,0.0010062 C01 [X(C6H2Cl2O2)] -0.0000557 0.8104508 -0.0002517 @ -0.000681884 -0.000872317 0.000004505 0.000680685 -0.000869764 0.000004592 -0.001244892 0.000188442 -0.000027866 0.001240201 0.000186253 -0.000053769 0.000584909 0.002232509 -0.000031898 -0.000585983 0.002225136 -0.000055168 0.002538810 -0.001154536 0.000082550 -0.002531931 -0.001146456 0.000151515 0.000037262 -0.000120421 -0.000031018 -0.000037546 -0.000120474 -0.000052986 0.000045352 -0.000274248 0.000004476 -0.000044983 -0.000274125 0.000005066 174.96899999999994 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000138423 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H2Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.96899999999994 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2080.inp" -scrdir="/scratch/" chk=000138423-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 000138423 1 2 3 4 5 6 7 8 9 10 11 12 35 35 16 16 12 12 12 12 12 12 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 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| 0.002539 0.000942 0.004553 0.002057 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.401048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.2955048532 120 272 120 44 44 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 0 174.96899999999994 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 0.000000 3.297881 0.000000 3.011295 5.206683 0.000000 5.206679 3.011315 5.470655 0.000000 1.787058 2.778951 2.427758 3.661533 0.000000 2.778946 1.787066 3.661535 2.427758 1.373295 0.000000 2.798451 4.188300 1.263198 4.207583 1.507834 2.513399 0.000000 4.188277 2.798450 4.207578 1.263204 2.513383 1.507817 2.944447 0.000000 4.170019 4.678067 2.403125 3.637541 2.550411 2.894212 1.490421 2.496953 0.000000 4.678046 4.170025 3.637539 2.403119 2.894200 2.550403 2.496943 1.490425 1.363037 0.000000 4.993766 5.772534 2.618554 4.556866 3.522450 3.987360 2.195815 3.508194 1.095443 2.159931 0.000000 5.772513 4.993765 4.556868 2.618533 3.987348 3.522437 3.508184 2.195815 2.159929 1.095443 2.542340 0.000000 C6H2Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 174.96899999999994 AuxInfo=1/0/N:9,10,7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1/rA:12ClClO1O1C3C3C3C3C3C3HH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s9;s10;/rC:;;;;;;;;;;;; 1.1865795 0.9963156 0.5415779 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13094 LenC2= 2386 LenP2D= 8293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 116 116 116 116 116 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1299.53025315083 -1298.83945298376 0.690800167075 -1299.36350715808 -0.524054174322 -1299.70519597491 -0.341688816829 -1299.70547099704 -0.000275022136 -1299.71591553962 -0.010444542572 -1299.71620752532 -0.000291985703 -1299.71628324628 -0.000075720965 -1299.71630248559 -0.000019239306 -1299.71630611253 -0.000003626937 -1299.71647396497 -0.000167852448 -1299.71647412813 -0.000000163156 -1299.71647411830 0.000000009833 -1299.71647412796 -0.000000009659 -1299.71647412985 -0.000000001892 -1299.71647413044 -0.000000000593 -1299.71647413046 -0.000000000015 -1299.71647413047 -0.000000000008 -1299.71647413 18 1.295442417604e+03 -4.343908963495e+03 1.113454566907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27365390. IVT= 63646 IEndB= 63646 NGot= 2818572288 MDV= 2792151213 LenX= 2792151213 LenY= 2792136372 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= 7260 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27342900. 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= 7260 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= 8.57D-15 2.56D-09 XBig12= 1.06D+03 2.24D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.57D-15 2.56D-09 XBig12= 3.77D+02 4.19D+00. 36 vectors produced by pass 2 Test12= 8.57D-15 2.56D-09 XBig12= 3.09D+00 4.02D-01. 36 vectors produced by pass 3 Test12= 8.57D-15 2.56D-09 XBig12= 1.19D-02 2.25D-02. 36 vectors produced by pass 4 Test12= 8.57D-15 2.56D-09 XBig12= 4.87D-06 4.25D-04. 13 vectors produced by pass 5 Test12= 8.57D-15 2.56D-09 XBig12= 8.84D-10 7.46D-06. 2 vectors produced by pass 6 Test12= 8.57D-15 2.56D-09 XBig12= 3.80D-13 1.27D-07. 1 vectors produced by pass 7 Test12= 8.57D-15 2.56D-09 XBig12= 4.58D-16 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 196 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.459 0.001 99.143 -0.003 0.004 32.461 506.086 0.008 167.439 -0.003 0.006 46.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT205.600S 2017-07-12T15:14:09.000+02:00 -100.74426 -100.74425 -18.80811 -18.80811 -10.04429 -10.04426 -10.02039 -10.01995 -9.97311 -9.97261 -9.22293 -9.22288 -7.04922 -7.04922 -7.03536 -7.03536 -7.03356 -7.03355 -1.00236 -1.00035 -0.86182 -0.81141 -0.79758 -0.71770 -0.67190 -0.59333 -0.57758 -0.50324 -0.47477 -0.45047 -0.44025 -0.43649 -0.40771 -0.39705 -0.39596 -0.39008 -0.35838 -0.32051 -0.31050 -0.30046 -0.29194 -0.26210 -0.25665 -0.25288 -0.19013 -0.09026 -0.07227 -0.06784 -0.00859 0.04068 0.08731 0.10703 0.11414 0.14252 0.16765 0.19184 0.21810 0.24333 0.26175 0.26969 0.28925 0.29902 0.30034 0.31252 0.33829 0.35389 0.35995 0.36296 0.37036 0.37103 0.39920 0.44617 0.45458 0.46779 0.47112 0.50328 0.51420 0.54597 0.61179 0.61352 0.61519 0.64253 0.67851 0.71186 0.72399 0.72945 0.75282 0.76020 0.81017 0.81600 0.83278 0.87612 0.92150 0.96833 0.96932 1.02352 1.04527 1.11470 1.18267 1.33506 1.59953 1.68986 5.82380 5.82588 5.85734 5.85957 5.88285 5.92482 8.68579 8.88360 22.18152 22.46482 22.49292 22.50541 22.61545 22.67741 41.48144 41.51697 217.57716 217.79966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C H H 0.082688 0.082680 -0.153703 -0.153708 -0.205140 -0.205126 0.243150 0.243160 -0.242375 -0.242369 0.275371 0.275371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O O C C C C C C 0.082688 0.082680 -0.153703 -0.153708 -0.205140 -0.205126 0.243150 0.243160 0.032996 0.033002 0.00000 -4.22489669e-05 8.10450960e-01 -2.51635658e-04 1.38458819e+02 8.34758406e-04 9.91428220e+01 -2.97075242e-03 4.20824171e-03 3.24611757e+01 -6.1814 -4.9093 0.0013 0.0022 0.0036 9.3971 74.9934 85.5875 191.2871 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 74.9923 85.5766 191.2871 220.9985 238.4933 264.2377 332.0364 341.7928 440.1947 488.2917 511.5334 556.0324 600.6341 680.7914 788.6582 824.2124 850.6652 889.4947 989.4160 1002.1550 1089.6849 1213.5386 1263.6244 1341.7933 1539.9199 1560.0759 1575.2278 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