Gaussian 09 GINC-KIMIK2133 CBGUSER 000076133 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.46479999999997 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10109.inp" -scrdir="/scratch/" chk=000076133.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076133 1 2 3 4 5 6 7 8 9 79 35 32 12 12 12 12 1 1 78.9183361 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 4 5 5 6 7 6 7 5 6 8 7 9 1.8992 1.7134 1.7125 1.7123 1.4249 1.3775 1.0828 1.3774 1.0828 estimate D2E/DX2|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 6 5 5 6 4 4 7 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 6 8 8 7 9 9 3 4 4 3 5 5 91.8006 112.0532 124.0219 123.925 112.0587 124.2212 123.7201 123.5317 124.4263 112.042 120.1549 127.7995 112.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 8 8 5 5 8 8 4 4 9 9 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 7 1 4 2 5 7 9 7 9 1 3 1 3 2 3 2 3 -179.9973 -0.0089 -179.9706 0.0056 -0.0057 179.9816 -179.9992 -0.0119 179.9982 0.0099 -0.0084 -179.9967 179.973 -0.001 -0.0144 -179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 100 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 9 9 9 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= 1431 NPrTT= 6577 LenC2= 1372 LenP2D= 4777. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.42D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01829 0.01921 0.02080 0.02125 0.02162 0.02217 0.13086 0.16000 0.17210 0.18746 0.22761 0.24802 0.25404 0.28397 0.33095 0.34162 0.35656 0.35813 0.41739 0.46433 0.52507 RFO step: Lambda=-5.57027242D-06. 1 2 3 0.00203460 0.00000307 0.00000000 0.00000285 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.63443 3.37792 3.41745 3.41809 2.73418 2.61293 2.06238 2.60870 2.06277 1.54670 1.97464 2.15707 2.15147 1.96999 2.15946 2.15374 2.09577 2.22274 1.96467 2.09422 2.22019 1.96878 3.14150 -0.00004 3.14159 0.00005 0.00001 3.14158 -3.14153 0.00004 -3.14152 0.00003 0.00003 3.14157 -3.14158 -0.00005 0.00003 3.14157 -0.00035 -0.00090 0.00045 -0.00057 -0.00011 -0.00031 0.00001 -0.00013 -0.00004 -0.00009 0.00004 -0.00025 0.00021 -0.00005 -0.00022 0.00027 -0.00046 0.00056 -0.00010 -0.00047 0.00028 0.00019 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 -0.00048 0.00041 0.00206 0.00105 0.00071 -0.00105 -0.00013 -0.00107 -0.00019 -0.00005 0.00064 -0.00050 -0.00015 0.00026 -0.00034 0.00009 -0.00117 0.00186 -0.00069 -0.00057 0.00074 -0.00016 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00171 -0.00282 0.00100 -0.00192 -0.00056 -0.00006 0.00016 0.00031 0.00002 -0.00044 -0.00008 -0.00155 0.00163 -0.00044 -0.00145 0.00189 -0.00171 0.00170 0.00001 -0.00184 0.00089 0.00095 0.00014 0.00013 -0.00008 -0.00014 -0.00001 0.00006 -0.00010 -0.00003 -0.00010 -0.00009 -0.00002 -0.00001 0.00005 0.00011 -0.00002 0.00004 -0.00219 -0.00241 0.00306 -0.00088 0.00015 -0.00112 0.00004 -0.00075 -0.00017 -0.00049 0.00056 -0.00204 0.00148 -0.00018 -0.00179 0.00197 -0.00288 0.00356 -0.00068 -0.00242 0.00163 0.00079 0.00011 0.00011 -0.00003 -0.00012 -0.00001 0.00003 -0.00008 -0.00003 -0.00008 -0.00008 -0.00002 -0.00002 0.00001 0.00010 -0.00004 0.00005 3.63224 3.37551 3.42051 3.41721 2.73433 2.61181 2.06242 2.60794 2.06259 1.54621 1.97520 2.15503 2.15295 1.96980 2.15767 2.15571 2.09289 2.22630 1.96399 2.09180 2.22182 1.96956 -3.14157 0.00006 3.14156 -0.00006 0.00000 -3.14157 3.14158 0.00001 3.14159 -0.00005 0.00001 3.14156 -3.14157 0.00005 0.00000 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000899 0.000266 0.006789 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.081405e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 3 3 4 4 4 5 5 6 7 6 7 5 6 8 7 9 1.9233 1.7875 1.8084 1.8088 1.4469 1.3827 1.0914 1.3805 1.0916 -DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 6 5 5 6 4 4 7 1 1 3 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 6 8 8 7 9 9 3 4 4 3 5 5 88.6195 113.1385 123.5912 123.2704 112.872 123.7281 123.4 120.0788 127.3537 112.5675 119.9897 127.2077 112.8025 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 7 7 6 6 6 6 8 8 5 5 8 8 4 4 9 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 1 4 2 5 7 9 7 9 1 3 1 3 2 3 2 -180.0051 -0.0025 179.9999 0.003 0.0008 -180.0005 180.0034 0.0021 180.0043 0.0015 0.0017 179.9989 -179.9994 -0.0028 0.0019 -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 0 195.46479999999997 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; 0.000000 5.963894 0.000000 3.183159 2.969037 0.000000 2.909017 3.991281 2.569142 0.000000 4.153711 2.779569 2.569030 1.424912 0.000000 1.899185 4.134742 1.712455 1.377488 2.324173 0.000000 4.333651 1.713376 1.712303 2.324213 1.377446 2.459421 0.000000 3.127696 4.957848 3.614837 1.082827 2.220239 2.175985 3.349528 0.000000 5.105408 3.062394 3.613823 2.222207 1.082789 3.350470 2.173877 2.639714 0.000000 5.0086235 0.5110218 0.4637102 -9.92908 -9.21571 -7.75158 -7.04164 -7.02704 -7.02702 -5.77355 -5.76776 -5.76246 -0.87849 -0.82146 -0.77330 -0.71060 -0.65279 -0.53528 -0.51526 -0.47936 -0.40600 -0.39365 -0.39181 -0.38367 -0.34015 -0.33178 -0.29555 -0.28130 -0.27450 -0.25312 -0.20997 -0.06242 -0.06225 -0.00832 0.00450 0.00687 0.04820 0.04922 0.05127 0.09399 0.13196 0.13815 0.20685 0.22193 0.27636 0.29044 0.31217 0.33414 0.34659 0.35551 0.36089 0.37695 0.38765 0.40214 0.41456 0.44958 0.45752 0.46013 0.50505 0.54160 0.56176 0.60499 0.62497 0.65114 0.66742 0.70526 0.77337 0.83490 0.85158 0.89078 0.93008 1.08048 1.16740 1.32323 5.06299 5.10038 5.22425 5.84760 5.86472 5.87325 7.24821 7.82122 8.86815 22.29750 22.42718 22.57646 22.70473 191.67926 217.75758 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 O|O|O|O|O|O|O|O|O|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 -100.73530 -88.14612 -9.98529 -9.98065 -9.92946 -9.92908 -9.21571 -7.75158 -7.04164 -7.02704 -7.02702 -5.77355 -5.76776 -5.76246 -0.87849 -0.82146 -0.77330 -0.71060 -0.65279 -0.53528 -0.51526 -0.47936 -0.40600 -0.39365 -0.39181 -0.38367 -0.34015 -0.33178 -0.29555 -0.28130 -0.27450 -0.25312 -0.20997 -0.06242 -0.06225 -0.00832 0.00450 0.00687 0.04820 0.04922 0.05127 0.09399 0.13196 0.13815 0.20685 0.22193 0.27636 0.29044 0.31217 0.33414 0.34659 0.35551 0.36089 0.37695 0.38765 0.40214 0.41456 0.44958 0.45752 0.46013 0.50505 0.54160 0.56176 0.60499 0.62497 0.65114 0.66742 0.70526 0.77337 0.83490 0.85158 0.89078 0.93008 1.08048 1.16740 1.32323 5.06299 5.10038 5.22425 5.84760 5.86472 5.87325 7.24821 7.82122 8.86815 22.29750 22.42718 22.57646 22.70473 191.67926 217.75758 -0.00002 -0.00006 -0.00027 0.00002 -0.00033 -0.00009 -0.00030 -0.00046 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.07884 -0.20079 0.49757 -0.02240 -0.22349 0.07998 0.09520 0.12656 -0.08558 0.00011 0.02676 0.07724 -0.01210 0.00000 -0.00107 0.00000 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0.00607 0.01055 0.00106 0.00488 0.00013 -0.00023 0.00264 0.00021 0.00211 0.00053 0.00364 -0.00266 -0.00038 0.00021 0.00000 0.00027 -0.00165 0.00000 -0.01046 -0.02079 0.00147 -0.00499 0.03507 -0.05969 0.01467 -0.03897 0.01870 -0.00019 -0.07207 0.14362 -0.08772 -0.00001 -0.02244 -0.00002 0.03223 -0.00002 -0.00004 -0.10646 0.00409 -0.04216 0.00105 0.14579 -0.04890 -0.00009 -0.07519 -0.58992 -0.13294 0.16036 0.91977 0.76687 -0.00024 -1.71099 0.49832 -0.00045 2.11789 -0.00240 0.16503 -2.32334 -0.00068 -1.21465 0.69552 -0.00011 0.96300 0.16789 -0.70659 -0.17112 0.00008 -2.43814 -0.12417 2.04179 0.00145 -1.01173 0.50623 -0.18756 0.15999 0.98525 -1.46180 0.82022 -3.26133 3.63444 0.00002 0.13367 0.02695 -0.00004 -0.04931 0.02715 -0.23803 -0.78271 -0.15930 -0.13206 0.04826 -0.01505 -0.03788 0.04905 -0.05427 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 1.21474 0.79805 0.92020 1.36591 1.37219 0.15679 0.49842 0.54082 0.00878 0.02255 0.01506 0.74383 1.22402 0.97464 1.00950 1.09587 0.91369 1.78308 1.80216 1.80311 0.22822 0.22668 0.22736 0.68107 0.92361 0.92758 0.52199 0.89883 0.95150 0.74104 1.22734 0.97757 1.00698 1.10387 0.77940 1.79059 1.80050 1.80679 0.21108 0.20909 0.20883 0.61230 0.74688 0.81676 0.20128 0.46793 0.80046 1.17436 0.81422 0.75808 0.43536 0.90881 0.92048 0.80432 -0.00337 0.01295 0.21524 1.17434 0.81425 0.75508 0.42479 0.90921 0.91722 0.81024 0.00903 0.03898 0.22183 1.17434 0.81417 0.74281 0.74215 0.79607 0.90491 0.90885 -0.00261 0.13867 0.33371 1.17424 0.81416 0.75372 0.65845 0.81081 0.91885 0.92119 0.01100 0.14153 0.31416 0.51212 0.21703 0.51181 0.21346 -0.0167 -1.2394 -0.0002 1.2395 -63.0200 -59.6510 -66.0507 0.2331 0.0007 0.0008 -0.1128 3.2563 -3.1434 0.2331 0.0007 0.0008 -15.5447 -56.5618 0.0091 -9.1080 -15.2704 0.0000 -9.6622 -13.9268 0.0019 -0.0002 -1582.0983 -340.0701 -81.3200 0.1370 0.0087 -10.8107 0.0053 0.0054 0.0022 -327.4107 -302.3311 -78.0836 -0.0007 0.0018 -4.0384 0 0 0 0 0 0 0 0 0 195.46479999999997 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; 0.000000 6.123048 0.000000 3.233533 3.114334 0.000000 2.972836 4.091798 2.664875 0.000000 4.230654 2.843456 2.666974 1.446865 0.000000 1.923260 4.281593 1.808435 1.382701 2.361685 0.000000 4.416400 1.787516 1.808773 2.356211 1.380463 2.526753 0.000000 3.208079 5.053507 3.718463 1.091365 2.243160 2.181426 3.383885 0.000000 5.189272 3.104842 3.720851 2.244733 1.091570 3.389717 2.180874 2.656774 0.000000 4.6929047 0.4868695 0.4411065 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= 90 90 90 90 90 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 1431 NPrTT= 6577 LenC2= 1370 LenP2D= 4727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.81D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 90 90 90 90 90 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -1024.51490017328 -1024.47684563016 0.038054543120 -1024.68131343614 -0.204467805980 -1024.67973003626 0.001583399880 -1024.69205533060 -0.012325294335 -1024.69705910873 -0.005003778135 -1024.69708661379 -0.000027505061 -1024.69709474745 -0.000008133653 -1024.69709602750 -0.000001280048 -1024.69709604479 -0.000000017293 -1024.69709604825 -0.000000003465 -1024.69709604857 -0.000000000321 -1024.69709604858 -0.000000000007 -1024.69709604858 0.000000000003 -1024.69709605 14 1.013331259170e+03 -3.169321909667e+03 7.571783959424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719092. IVT= 44685 IEndB= 44685 NGot= 4160749568 MDV= 4151941493 LenX= 4151941493 LenY= 4151932771 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.55850391e-03 -4.87628482e-01 -8.25040088e-05 1 2 3 4 5 6 7 8 9 35 17 16 6 6 6 6 1 1 0.009069024 0.005677325 0.000000048 -0.035606964 0.008154082 0.000000785 0.004389632 0.066476933 0.000000043 0.003224889 -0.008015087 -0.000007377 -0.007049513 -0.007452149 -0.000004082 0.025690541 -0.026487444 0.000010244 0.000273791 -0.029582562 -0.000003616 0.003143605 -0.004157182 -0.000000219 -0.003135004 -0.004613915 0.000004175 0.066476933 0.017598632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.70809977720 -1024.70813297098 -0.000033193775 -1024.70812855497 0.000004416005 -1024.70813533944 -0.000006784466 -1024.70813544202 -0.000000102585 -1024.70813551532 -0.000000073298 -1024.70813552466 -0.000000009340 -1024.70813552493 -0.000000000268 -1024.70813552508 -0.000000000155 -1024.70813552509 -0.000000000005 -1024.70813553 10 1.012755422135e+03 -3.145948447627e+03 7.459035345467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9719092. IVT= 44685 IEndB= 44685 NGot= 4160749568 MDV= 4151941493 LenX= 4151941493 LenY= 4151932771 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= 4186 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 O O O O O O O O O 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 -100.734140 -88.148431 -9.997238 -9.991943 -9.938879 -9.938481 -9.212797 -7.749478 -7.039162 -7.024349 -7.024281 -5.771892 -5.767020 -5.760182 -0.849770 -0.804246 -0.767167 -0.702186 -0.654216 -0.519846 -0.519056 -0.474297 -0.399089 -0.388260 -0.386559 -0.377868 -0.340770 -0.324400 -0.293827 -0.281160 -0.276125 -0.252104 -0.213851 -0.075832 -0.073185 -0.042228 -0.020180 0.000025 0.041165 0.046254 0.048736 0.065535 0.125774 0.133043 0.197186 0.215621 0.276086 0.291584 0.296854 0.332721 0.345021 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0.00011 -0.11212 -0.00008 -0.65134 0.81338 0.00009 1.65688 -0.61570 0.00045 -1.47914 0.22230 -0.55477 0.99373 0.00008 0.14686 2.87784 -1.36905 -0.00070 -0.36095 -0.31297 -0.11589 2.09905 -2.40180 2.58659 -0.97658 0.19811 -0.98503 0.00002 -0.02483 0.84392 -0.00001 -0.27678 -0.17130 0.12702 1.19359 -0.31015 0.09584 0.18044 0.16568 -0.22800 -0.13529 -0.03925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00153 0.00000 0.00000 0.00153 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.11369 0.00000 0.10756 0.00000 -0.02417 0.00000 0.02382 0.16369 0.00032 0.37846 0.00002 -0.00003 -0.46095 -0.00005 -0.00001 -0.02403 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.57935 0.00004 0.00000 0.85412 0.00010 0.92900 0.00002 -0.00010 1.18186 0.00014 0.00004 0.15862 -0.00006 -0.00001 0.00002 0.00009 -0.61218 0.00003 0.00012 0.00029 -0.76409 0.00006 -0.00002 0.00009 0.00013 -0.00008 0.00008 0.00003 -0.00007 0.00003 -0.12477 0.00000 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-0.00474 0.02200 -0.00946 -0.00474 -0.02682 0.04184 0.05714 -0.05403 0.12042 0.05004 0.08152 0.00000 -0.10512 0.00000 0.00359 -0.00001 -0.02419 0.00000 0.00000 -0.10763 0.00010 -0.02450 -0.03767 0.00003 -0.31564 -0.09781 -0.00003 -0.31879 -0.22109 -0.27871 -1.44140 -0.08069 0.00000 1.59594 0.05753 0.00014 -0.58916 0.00010 -1.00735 2.25679 0.00034 -1.65160 -1.11114 0.00007 -0.37147 -0.53560 1.59699 -0.68088 -0.00010 2.61699 0.57985 1.11991 0.00043 -1.33032 -0.31389 -0.29314 -0.58680 0.97843 0.74672 -0.47036 3.59082 3.56805 -0.00001 0.19007 -0.07233 0.00002 0.01572 0.05981 -0.35218 -0.76932 -0.18338 -0.11981 -0.05015 -0.00543 0.06221 0.04789 -0.05883 -0.00001 -0.00001 -0.00051 -0.00002 -0.00043 -0.00007 -0.00033 -0.00012 -0.00006 -0.00007 0.00000 0.00013 0.00001 0.00000 0.02835 0.00265 -0.02387 -0.06683 -0.06598 0.04008 -0.13988 -0.12776 -0.05371 -0.20151 0.01286 -0.00002 -0.09902 0.00000 -0.00755 0.00000 0.02420 0.00000 0.00000 -0.03927 0.00003 0.03855 0.04349 0.00000 -0.06724 -0.00443 0.00000 -0.09581 -0.00969 0.06046 -0.04871 0.08721 0.00000 -0.09015 -0.00779 -0.00001 0.11303 0.00001 -0.14195 -0.12369 -0.00001 -0.09796 -0.09272 0.00001 -0.00482 -0.08818 -0.07741 -0.06098 0.00000 -0.00750 -0.00888 0.04847 0.00003 -0.05678 0.05896 -0.14779 -0.12501 -0.03322 0.28971 -0.45251 -0.96161 1.11644 0.00000 0.00048 -0.02329 0.00000 0.00705 0.01377 0.04086 0.03430 0.02025 0.03032 -0.01278 0.00562 0.01146 0.00165 0.00492 0.00013 -0.00020 0.00252 0.00018 0.00195 0.00057 0.00374 -0.00245 -0.00026 0.00031 0.00000 -0.00013 -0.00148 0.00000 -0.01036 -0.01988 0.00216 -0.00460 0.03635 -0.01199 -0.07158 -0.05410 -0.03206 -0.13838 0.05903 -0.00002 -0.09570 0.00000 -0.01512 0.00000 0.02268 0.00001 0.00001 -0.09861 0.00009 -0.04282 0.08022 0.00000 -0.24265 0.00745 -0.00002 -0.42520 -0.34171 0.14770 -1.05615 0.72885 -0.00002 -1.79169 0.00475 -0.00042 2.30414 0.00029 -0.35008 -1.49510 -0.00014 -1.54191 -0.32476 -0.00024 1.06818 -0.31054 -0.69346 -0.11342 -0.00003 -2.49393 -0.24373 1.84776 0.00080 -1.08074 0.47040 -0.50813 -0.09952 1.06679 -1.39849 0.86901 3.17367 -3.58154 -0.00001 0.13095 0.07584 0.00002 -0.05482 0.00327 -0.30441 -0.68099 -0.18286 -0.12531 0.04745 -0.01169 -0.04483 0.04415 -0.05521 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S 1.21589 0.79509 0.92297 1.35749 1.37131 0.16524 0.49604 0.54178 0.00724 0.02207 0.01516 0.74385 1.22400 0.97490 1.00981 1.09726 0.91950 1.78179 1.80218 1.80312 0.22872 0.22697 0.22756 0.65894 0.92034 0.92527 0.54961 0.91949 0.96355 0.74111 1.22725 0.97890 1.00640 1.10815 0.82258 1.78897 1.79753 1.80763 0.21173 0.21004 0.20915 0.58496 0.70107 0.82035 0.26048 0.49302 0.84322 1.17439 0.81425 0.75856 0.44816 0.89774 0.91711 0.80134 -0.01179 0.00705 0.21989 1.17438 0.81427 0.75701 0.43671 0.89939 0.91442 0.80522 0.01031 0.01362 0.22665 1.17451 0.81414 0.74070 0.77056 0.76527 0.87821 0.88710 0.02851 0.12867 0.32875 1.17447 0.81413 0.74650 0.71592 0.76095 0.88753 0.89419 0.02661 0.11455 0.30875 0.50770 0.22628 0.50703 0.22061 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl S C C C C H H 0.089714 0.023154 0.387465 -0.026712 -0.051969 -0.516443 -0.443595 0.266025 0.272362 0.00000 8.53928350e-02 -5.64918616e-01 -1.12649341e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2170 -1.4359 0.0000 1.4522 -63.0784 -59.2143 -66.6431 0.4797 -0.0003 0.0003 -0.0998 3.7643 -3.6645 0.4797 -0.0003 0.0003 -13.6901 -59.9551 0.0058 -8.8470 -15.7647 0.0009 -9.4916 -15.3226 0.0015 -0.0001 -1660.1910 -356.7841 -82.4858 -0.0089 0.0035 -14.8654 0.0005 0.0094 -0.0013 -343.4033 -317.3714 -82.1250 -0.0008 0.0028 -5.4168 0 -1024.7081355 9.983E-9 3.652E-4 -0.0741927,2.7986343,-2.7244416,0.3566558,-0.0001895,0.0001944 C01 [X(C4H2Br1Cl1S1)] 0.0853928 -0.5649186 -0.0000113 @ -0.000394928 0.000159352 0.000001317 0.000934847 0.000015507 0.000000043 -0.000758563 0.000156660 -0.000003151 0.000020063 0.000527822 -0.000002076 -0.000251004 0.000143227 -0.000001400 0.000672339 -0.000964925 0.000000553 -0.000233542 0.000190429 0.000004226 -0.000196046 -0.000144772 0.000000654 0.000206834 -0.000083298 -0.000000165 195.46479999999997 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000076133 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H2BrClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.46479999999997 0 1 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15701.inp" -scrdir="/scratch/" chk=000076133-Freq.chk nprocshared=8 mem=31GB #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 000076133 1 2 3 4 5 6 7 8 9 79 35 32 12 12 12 12 1 1 78.9183361 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 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 (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| 0.000952 0.000362 0.009586 0.003302 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.376418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.5813464594 91 195 91 33 33 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 195.46479999999997 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; 0.000000 6.123049 0.000000 3.233533 3.114335 0.000000 2.972835 4.091799 2.664875 0.000000 4.230654 2.843456 2.666974 1.446866 0.000000 1.923260 4.281593 1.808434 1.382700 2.361685 0.000000 4.416400 1.787516 1.808773 2.356211 1.380463 2.526753 0.000000 3.208080 5.053507 3.718464 1.091365 2.243160 2.181426 3.383885 0.000000 5.189273 3.104842 3.720851 2.244733 1.091570 3.389717 2.180874 2.656774 0.000000 C4H2BrClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 195.46479999999997 AuxInfo=1/0/N:4,5,6,7,1,2,3/CRV:1.3,2.3,3.3,4.3/rA:9BrClSC3C3C3C3HH/rB:;;;s4;s1s3s4;s2s3s5;s4;s5;/rC:;;;;;;;;; 4.6929049 0.4868694 0.4411065 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= 1431 NPrTT= 6577 LenC2= 1370 LenP2D= 4727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 91 RedAO= T EigKep= 2.81D-03 NBF= 91 NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 91 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= 90 90 90 90 90 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -1024.53610542702 -1024.47724185707 0.058863569953 -1024.69354050044 -0.216298643375 -1024.68954500803 0.003995492412 -1024.70007121612 -0.010526208092 -1024.70811158420 -0.008040368082 -1024.70814658995 -0.000035005748 -1024.70814853554 -0.000001945595 -1024.70815125057 -0.000002715027 -1024.70815130044 -0.000000049873 -1024.70815130386 -0.000000003416 -1024.70815130405 -0.000000000195 -1024.70815130408 -0.000000000024 -1024.70815130408 0.000000000001 -1024.70815130 14 1.012755448569e+03 -3.145948503539e+03 7.459035572069e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9719236. IVT= 44829 IEndB= 44829 NGot= 4160749568 MDV= 4151941349 LenX= 4151941349 LenY= 4151932627 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 4160749383 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9675823. 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 28 vectors produced by pass 0 Test12= 6.38D-15 3.33D-09 XBig12= 2.85D+02 1.23D+01. AX will form 28 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 6.38D-15 3.33D-09 XBig12= 7.16D+01 2.51D+00. 27 vectors produced by pass 2 Test12= 6.38D-15 3.33D-09 XBig12= 1.11D+00 2.67D-01. 27 vectors produced by pass 3 Test12= 6.38D-15 3.33D-09 XBig12= 2.51D-03 1.02D-02. 27 vectors produced by pass 4 Test12= 6.38D-15 3.33D-09 XBig12= 1.36D-06 2.24D-04. 9 vectors produced by pass 5 Test12= 6.38D-15 3.33D-09 XBig12= 1.11D-10 2.01D-06. 2 vectors produced by pass 6 Test12= 6.38D-15 3.33D-09 XBig12= 2.55D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 147 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.518 1.152 72.743 0.002 0.000 27.429 258.152 1.173 159.506 0.001 -0.002 37.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT115.300S Fri Jun 9 10:16:41 2017 -100.73414 -88.14843 -9.99724 -9.99194 -9.93888 -9.93848 -9.21280 -7.74948 -7.03916 -7.02435 -7.02428 -5.77189 -5.76702 -5.76018 -0.84977 -0.80425 -0.76716 -0.70219 -0.65422 -0.51985 -0.51906 -0.47430 -0.39909 -0.38826 -0.38656 -0.37787 -0.34077 -0.32440 -0.29383 -0.28116 -0.27613 -0.25210 -0.21385 -0.07583 -0.07318 -0.04223 -0.02018 0.00003 0.04116 0.04626 0.04874 0.06553 0.12577 0.13304 0.19719 0.21562 0.27609 0.29158 0.29685 0.33272 0.34502 0.35724 0.36575 0.37520 0.38565 0.40323 0.41419 0.44851 0.45141 0.45895 0.49633 0.55258 0.55998 0.58958 0.59899 0.66077 0.66647 0.70557 0.77302 0.83501 0.84122 0.88898 0.92219 1.05827 1.15532 1.31285 5.06367 5.08697 5.19263 5.84827 5.86589 5.87335 7.20632 7.65073 8.81895 22.28064 22.41808 22.56734 22.68727 191.63772 217.69808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Br Cl S C C C C H H 0.089727 0.023175 0.387464 -0.026729 -0.051956 -0.516442 -0.443624 0.266024 0.272360 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Cl S C C C C 0.089727 0.023175 0.387464 0.239296 0.220404 -0.516442 -0.443624 0.00000 -6.99784479e-02 5.67050851e-01 -1.14625105e-05 1.35517750e+02 1.15218634e+00 7.27429560e+01 1.54167623e-03 -4.90533664e-04 2.74286070e+01 -0.0010 0.0019 0.0025 6.1550 10.2109 12.6122 94.1465 153.0720 242.6469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.1389 153.0720 242.6435 265.8250 283.5031 447.6963 449.2606 526.8895 613.5428 665.9678 786.5167 875.6092 899.5224 943.8878 1069.0105 1193.1081 1287.6896 1461.8223 1532.6214 3190.0256 3205.9532 26.0938 20.0672 9.1318 30.5964 9.9471 9.0328 7.6194 3.0129 13.1198 7.9473 1.2132 1.4083 4.9602 7.5391 1.6625 1.2981 2.8326 10.0367 6.0108 1.0918 1.1006 0.1362 0.2770 0.3168 1.2738 0.4710 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1779 1.4413 0.0000 1.4522 -63.2680 -58.3722 -66.6430 1.4191 0.0002 -0.0002 -0.5069 4.3889 -3.8820 1.4191 0.0002 -0.0002 -101.8069 5.8736 -0.0026 -26.0333 -1.9775 -0.0015 -31.1717 -5.0857 -0.0011 -0.0001 -1766.1895 -316.9103 -82.4859 16.7536 -0.0058 16.0693 0.0013 -0.0097 0.0026 -350.2570 -330.5987 -78.9908 0.0008 -0.0031 0.8749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1024.7081513 2.629E-9 3.62E-4 0.0459923 0.0529351 C01 [X(C4H2Br1Cl1S1)] 0.0854432 -0.5649275 -0.0000115 -0.623278 -0.0887026 0.000027 -0.095932 -0.0377342 0.000003 0.0000509 0.0000131 0.0655107 -0.815585 0.1047878 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