Gaussian 09 GINC-KIMIK2097 CBGUSER 000136221 EM64L-G09RevD.01 10-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 300.2990095999999 0 1 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30700.inp" -scrdir="/scratch/" chk=000136221.chk nprocshared=8 mem=21GB #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 000136221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 35 19 19 19 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 8 8 10 10 9 10 7 7 9 9 8 9 10 11 12 13 14 1.9451 1.9499 1.7911 1.37 1.3594 1.3596 1.5368 1.5265 1.5243 1.0977 1.0962 1.0932 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 3 4 4 8 7 7 7 10 10 11 1 1 1 5 5 6 2 2 2 8 8 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 8 9 8 9 9 10 11 12 11 12 12 5 6 7 6 7 7 8 13 14 13 14 14 107.0805 111.4555 110.8987 107.1197 106.1332 113.7144 113.174 108.5562 110.7177 108.905 108.5771 106.6946 109.0959 108.9686 113.864 106.0851 109.4159 109.12 109.5879 106.536 105.2597 112.0635 113.164 109.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 7 7 7 11 11 11 12 12 12 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 12 10 11 12 10 11 12 1 5 6 1 5 6 1 5 6 2 13 14 2 13 14 2 13 14 -53.7552 -174.7834 68.4128 63.07 -57.9582 -174.762 179.9981 58.9699 -57.834 -64.1803 173.4602 57.7949 179.8601 57.5005 -58.1647 62.3592 -60.0003 -175.6656 -177.7034 -59.6559 65.1604 -56.8726 61.1749 -174.0089 58.941 176.9884 -58.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 74 100 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 14 14 14 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= 2485 NPrTT= 11819 LenC2= 2402 LenP2D= 8312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 3.46D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00404 0.00570 0.03787 0.04887 0.04954 0.05491 0.05834 0.06556 0.07703 0.08294 0.09157 0.12037 0.14048 0.15572 0.15943 0.16065 0.17726 0.19711 0.20550 0.22339 0.23390 0.24976 0.25215 0.25792 0.26746 0.28123 0.29992 0.30683 0.34052 0.34159 0.34520 0.34963 0.42135 0.44934 0.53452 RFO step: Lambda=-3.64897428D-07. 1 2 0.00080676 0.00000051 0.00000051 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.78075 3.81811 3.54201 2.72577 2.68187 2.65232 2.89118 2.95615 2.90238 2.08957 2.08375 2.07599 2.07670 1.86167 1.94791 1.90176 1.90480 1.83821 2.00134 1.95554 1.87891 1.90810 1.91405 1.92439 1.88084 1.88825 1.90392 1.98515 1.86519 1.88307 1.93382 1.90308 1.84362 1.84131 1.96372 1.96849 1.93481 -1.09488 3.08243 1.04385 0.95836 -1.14751 3.09709 3.01522 0.90935 -1.12923 -1.13051 3.05790 1.02169 -3.12219 1.06622 -0.96999 1.06675 -1.02803 -3.06423 -3.10416 -1.06482 1.13968 -1.01879 1.02056 -3.05813 1.04957 3.08892 -0.98977 0.00008 -0.00002 0.00001 -0.00028 0.00021 -0.00020 0.00006 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00002 0.00000 0.00006 -0.00004 0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00000 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00040 -0.00016 -0.00027 -0.00001 -0.00024 0.00014 -0.00010 0.00012 0.00000 0.00002 0.00005 0.00002 0.00010 -0.00018 0.00013 -0.00019 0.00014 0.00002 0.00007 -0.00004 0.00019 -0.00006 0.00001 -0.00018 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00005 0.00004 -0.00012 0.00023 0.00029 0.00042 0.00013 0.00018 0.00031 0.00019 0.00025 0.00038 0.00049 0.00050 0.00050 0.00025 0.00026 0.00026 0.00037 0.00038 0.00039 -0.00040 -0.00036 -0.00045 -0.00045 -0.00040 -0.00049 -0.00069 -0.00065 -0.00074 0.00030 -0.00006 0.00015 -0.00051 0.00049 -0.00043 0.00010 -0.00009 -0.00014 0.00012 0.00000 0.00004 0.00005 0.00010 0.00032 -0.00038 0.00025 -0.00002 -0.00026 0.00001 -0.00014 0.00010 -0.00013 0.00006 0.00010 -0.00022 0.00007 0.00002 0.00014 -0.00022 0.00020 0.00002 0.00034 0.00060 -0.00032 -0.00026 -0.00026 -0.00069 -0.00044 -0.00053 -0.00021 0.00003 -0.00006 -0.00022 0.00003 -0.00007 -0.00069 -0.00027 -0.00042 -0.00062 -0.00020 -0.00035 -0.00077 -0.00035 -0.00050 -0.00089 -0.00065 -0.00148 -0.00115 -0.00091 -0.00174 -0.00106 -0.00082 -0.00166 0.00027 -0.00046 -0.00002 -0.00078 0.00048 -0.00066 0.00024 -0.00020 -0.00001 0.00012 0.00002 0.00009 0.00007 0.00020 0.00014 -0.00025 0.00006 0.00013 -0.00024 0.00008 -0.00018 0.00029 -0.00019 0.00006 -0.00007 -0.00024 0.00005 0.00004 0.00012 -0.00023 0.00024 0.00004 0.00034 0.00061 -0.00027 -0.00022 -0.00038 -0.00045 -0.00015 -0.00011 -0.00009 0.00022 0.00025 -0.00003 0.00027 0.00031 -0.00020 0.00023 0.00009 -0.00037 0.00006 -0.00009 -0.00040 0.00003 -0.00012 -0.00129 -0.00101 -0.00193 -0.00159 -0.00131 -0.00223 -0.00176 -0.00147 -0.00240 3.78102 3.81764 3.54199 2.72499 2.68235 2.65166 2.89142 2.95596 2.90237 2.08969 2.08377 2.07607 2.07677 1.86187 1.94804 1.90151 1.90486 1.83833 2.00110 1.95561 1.87873 1.90839 1.91386 1.92445 1.88077 1.88801 1.90397 1.98519 1.86531 1.88284 1.93406 1.90312 1.84396 1.84192 1.96345 1.96827 1.93442 -1.09533 3.08229 1.04374 0.95827 -1.14729 3.09734 3.01519 0.90963 -1.12893 -1.13071 3.05813 1.02178 -3.12256 1.06628 -0.97007 1.06635 -1.02799 -3.06435 -3.10545 -1.06582 1.13775 -1.02038 1.01924 -3.06036 1.04782 3.08744 -0.99217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000056 0.003458 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.066321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 8 8 10 10 9 10 7 7 9 9 8 9 10 11 12 13 14 2.0007 2.0205 1.8743 1.4424 1.4192 1.4035 1.5299 1.5643 1.5359 1.1058 1.1027 1.0986 1.0989 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 3 4 4 8 7 7 7 10 10 11 1 1 1 5 5 6 2 2 2 8 8 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 8 9 8 9 9 10 11 12 11 12 12 5 6 7 6 7 7 8 13 14 13 14 14 106.6661 111.6068 108.9631 109.1368 105.3215 114.6685 112.044 107.6537 109.3261 109.6668 110.2592 107.7644 108.1888 109.0866 113.741 106.8674 107.8918 110.7997 109.0387 105.6319 105.4996 112.513 112.7862 110.8563 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 7 7 7 11 11 11 12 12 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 12 10 11 12 10 11 12 1 5 6 1 5 6 1 5 6 2 13 14 2 13 14 2 13 -62.7321 176.6105 59.8082 54.91 -65.7474 177.4503 172.7595 52.1022 -64.7002 -64.7736 175.2048 58.5387 -178.8885 61.09 -55.5762 61.12 -58.9015 -175.5677 -177.8555 -61.0095 65.299 -58.3724 58.4735 -175.218 60.1359 176.9819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2990095999999 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 5.894723 0.000000 3.476710 4.952928 0.000000 4.103282 4.666910 2.554677 0.000000 2.713255 5.540360 3.944157 2.669828 0.000000 2.711354 6.570671 2.995786 2.670792 2.172747 0.000000 2.918258 4.277949 1.791059 1.370047 2.357510 2.353373 0.000000 3.378673 2.849227 2.753789 2.340608 2.925965 3.733951 1.536821 0.000000 1.945138 5.405530 2.736531 2.317207 1.359427 1.359627 1.526487 2.564946 0.000000 4.760098 1.949857 3.126381 2.909878 4.333302 4.907490 2.555162 1.524257 3.924193 0.000000 3.741398 2.964301 3.711416 2.567697 2.604918 4.004634 2.154165 1.097688 2.790529 2.147670 0.000000 2.921404 2.978471 3.037653 3.295206 3.284081 4.076836 2.180665 1.096163 2.814758 2.142316 1.760058 0.000000 5.444300 2.492087 3.475160 2.643407 4.538716 5.068556 2.833073 2.184123 4.258589 1.093229 2.517350 3.070166 0.000000 4.928434 2.473040 2.786069 3.403477 4.986170 5.165124 2.891245 2.196833 4.304568 1.092222 3.081400 2.508492 1.788012 0.000000 0.8975067 0.2627896 0.2417982 -10.09206 -9.96957 -9.95302 -9.22256 -7.04859 -7.03419 -7.03383 -1.23056 -1.17663 -1.15923 -0.85733 -0.80372 -0.79230 -0.73663 -0.69716 -0.61733 -0.58315 -0.55120 -0.54584 -0.52555 -0.49007 -0.48141 -0.45093 -0.42167 -0.40669 -0.39941 -0.38575 -0.38062 -0.37907 -0.36359 -0.34970 -0.34320 -0.31729 -0.30731 -0.29413 -0.28949 -0.25968 -0.25645 -0.09272 -0.05932 -0.05356 0.01079 0.02470 0.02683 0.03833 0.04402 0.04857 0.05214 0.05476 0.09187 0.11192 0.12621 0.14150 0.15145 0.15353 0.17946 0.20763 0.23825 0.26321 0.27098 0.29301 0.30217 0.32944 0.34055 0.35552 0.35886 0.37583 0.40059 0.41668 0.42544 0.43364 0.45528 0.45621 0.47347 0.52251 0.59093 0.60690 0.68425 0.70060 0.76262 0.80657 0.81056 0.85303 0.91645 0.92947 0.94586 0.95456 0.98574 1.01725 1.04628 1.05498 1.09906 1.11273 1.15648 1.18349 1.30289 1.81775 1.90407 2.01354 5.84597 5.87731 5.88457 6.36979 7.09345 8.72175 22.27263 22.44624 22.51083 22.60911 52.90576 52.95061 52.97786 217.61461 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74190 -24.33879 -24.33230 -24.32045 -10.15046 -10.09206 -9.96957 -9.95302 -9.22256 -7.04859 -7.03419 -7.03383 -1.23056 -1.17663 -1.15923 -0.85733 -0.80372 -0.79230 -0.73663 -0.69716 -0.61733 -0.58315 -0.55120 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0.05402 0.03807 0.61029 -0.51030 -0.06523 0.46297 0.16748 -0.03854 0.24877 -0.36964 0.18163 -0.28214 0.00011 -0.08655 -0.20242 0.00512 -0.25826 1.17965 0.06039 0.30338 -0.15407 -1.15750 0.64503 0.50881 1.43108 -0.78036 -0.03022 -0.89837 0.61214 -1.69061 -0.83286 -0.07317 -0.47736 0.17459 0.06521 -0.01491 0.18619 -0.29699 -0.01720 -0.01429 -0.02605 -0.04077 -0.16011 0.07061 0.01115 -0.04639 -0.03072 -0.00388 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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|13 H 1S|2S|14 H 1S|2S 1.21879 0.76740 1.36879 1.18099 1.12193 0.51703 0.36561 0.31050 0.01528 0.01838 0.01696 1.21276 0.77083 1.10264 1.19365 1.36913 0.31499 0.38834 0.54430 0.02322 0.02133 0.02304 0.74385 1.22399 0.97467 1.01053 1.09272 0.91571 1.80348 1.79487 1.78962 0.22663 0.22788 0.22797 0.93959 0.82455 0.76045 0.92891 0.77945 0.65103 1.13097 0.86128 1.02584 0.91473 1.42482 1.30250 1.20480 0.48490 0.41155 0.35387 1.13099 0.86125 1.03056 0.90216 1.41604 1.34257 1.16991 0.48889 0.42768 0.32908 1.13100 0.86124 1.03091 0.90411 1.23116 1.28592 1.41070 0.36225 0.39528 0.48111 1.17456 0.81379 0.75791 0.61153 0.95349 0.80877 0.71348 0.09647 0.06926 0.06191 1.17423 0.81419 0.72741 0.59316 0.82445 0.89874 0.97174 0.01221 0.11533 0.20592 1.17469 0.81383 0.78154 0.56366 0.84082 0.78883 0.76064 0.08099 0.06057 0.09902 1.17433 0.81419 0.72114 0.82008 0.78208 0.86233 0.99123 0.08098 0.13982 0.32572 0.50716 0.21587 0.50812 0.21850 0.51126 0.17781 0.51113 0.18524 -0.5736 -0.3847 -0.9636 1.1856 -91.2741 -82.9679 -82.6429 -3.3534 -1.0038 0.6675 -5.6458 2.6604 2.9854 -3.3534 -1.0038 0.6675 98.6445 35.4178 63.7071 23.0044 17.0274 21.2901 26.5115 10.7719 16.9006 3.6859 -2509.9996 -663.9002 -486.7138 -18.0331 75.7139 -20.3413 -4.0958 71.1096 -6.2670 -492.0717 -483.2263 -179.1104 0.4802 15.6124 -16.4212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2990095999999 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 6.045707 0.000000 3.550044 5.105024 0.000000 4.236913 4.742924 2.672918 0.000000 2.790954 5.581394 4.067740 2.759365 0.000000 2.794486 6.709705 3.094277 2.750565 2.267146 0.000000 2.994987 4.329012 1.874349 1.442415 2.413566 2.444667 0.000000 3.446397 2.909585 2.822386 2.422436 2.963268 3.819547 1.529946 0.000000 2.000687 5.501206 2.804627 2.391679 1.419183 1.403547 1.564328 2.604930 0.000000 4.890277 2.020454 3.257478 2.881962 4.321693 4.979025 2.542340 1.535874 3.959333 0.000000 3.694844 3.039128 3.787281 2.693421 2.551765 4.040304 2.142315 1.105754 2.762636 2.173643 0.000000 3.014076 3.064329 2.996385 3.373264 3.400055 4.174526 2.161770 1.102673 2.886244 2.178910 1.783984 0.000000 5.546063 2.546615 3.690453 2.594448 4.457790 5.116604 2.837336 2.204049 4.263375 1.098565 2.536066 3.108779 0.000000 5.126586 2.544919 2.890967 3.327813 5.014187 5.251453 2.875155 2.207705 4.366484 1.098943 3.107918 2.537157 1.809462 0.000000 0.8496041 0.2508164 0.2314316 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= 117 117 117 117 117 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2485 NPrTT= 11819 LenC2= 2391 LenP2D= 8223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 3.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -940.437392537794 -940.445983590914 -0.008591053120 -940.580612906625 -0.134629315711 -940.584556919069 -0.003944012444 -940.589305154463 -0.004748235395 -940.589506756699 -0.000201602236 -940.589524852095 -0.000018095396 -940.589525334127 -0.000000482032 -940.589525371561 -0.000000037434 -940.589525376961 -0.000000005400 -940.589525377366 -0.000000000405 -940.589525377416 -0.000000000050 -940.589525377405 0.000000000012 -940.589525377 13 9.203025404046e+02 -3.487860999425e+03 9.916421258780e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25654127. IVT= 62002 IEndB= 62002 NGot= 2818572288 MDV= 2793859556 LenX= 2793859556 LenY= 2793845191 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.25652260e-01 -1.51363998e-01 -3.79126534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 17 9 9 9 6 6 6 6 1 1 1 1 0.003352027 -0.015556940 -0.017398515 -0.017997774 -0.014433926 0.002347969 0.002815013 0.017708338 -0.028921918 0.000743100 0.032622113 0.043674525 -0.004158814 -0.024612906 0.037499960 0.033675277 0.027389472 -0.000566393 -0.027318394 -0.034569142 -0.011797810 0.000586744 -0.005209808 -0.005705781 -0.007586919 0.001347025 -0.019764679 0.008968014 0.013120239 0.000287321 0.002498902 -0.001476125 0.005140241 0.002425346 -0.002402279 -0.004084786 -0.000052619 0.003401570 0.003115578 0.002050097 0.002672370 -0.003825713 0.043674525 0.016967383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.604247769534 -940.604263475229 -0.000015705695 -940.604262792958 0.000000682271 -940.604264021949 -0.000001228991 -940.604264039237 -0.000000017288 -940.604264041355 -0.000000002118 -940.604264041456 -0.000000000101 -940.604264041457 -0.000000000001 -940.604264041461 -0.000000000003 -940.604264041 9 9.195419167559e+02 -3.453961494677e+03 9.753148963673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25653123. IVT= 62002 IEndB= 62002 NGot= 2818572288 MDV= 2793859556 LenX= 2793859556 LenY= 2793845191 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= 7021 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 O O O O O O O O O O O O O O O O O O O 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 -100.742200 -24.335301 -24.334914 -24.318009 -10.157851 -10.102950 -9.979057 -9.963511 -9.221055 -7.047429 -7.032908 -7.032556 -1.198638 -1.144732 -1.142041 -0.842778 -0.795575 -0.782102 -0.737065 -0.694463 -0.617560 -0.578554 -0.535355 -0.533760 -0.512663 -0.483343 -0.469894 -0.442752 -0.413064 -0.400444 -0.397727 -0.383378 -0.375464 -0.371251 -0.367270 -0.349876 -0.344503 -0.315211 -0.306991 -0.296703 -0.290793 -0.261040 -0.258352 -0.115039 -0.089168 -0.076650 -0.028335 0.011438 0.022130 0.025367 0.037985 0.043271 0.047400 0.049358 0.065532 0.091217 0.116288 0.121031 0.142803 0.145599 0.167761 0.195358 0.236918 0.259524 0.268968 0.288696 0.297908 0.317059 0.340440 0.351510 0.357082 0.370902 0.402175 0.408982 0.424660 0.432143 0.452108 0.454828 0.477742 0.528993 0.585947 0.608211 0.682609 0.694315 0.757769 0.809913 0.819827 0.838905 0.893022 0.921186 0.936965 0.953004 0.975998 1.001365 1.031309 1.047805 1.071744 1.103598 1.135971 1.185417 1.290251 1.777467 1.867872 1.982513 5.843597 5.873763 5.877947 6.194469 6.852263 8.685376 22.262348 22.422819 22.503764 22.594792 52.884276 52.935981 52.956874 217.569322 137.016873 37.167037 37.166699 37.167523 15.964324 15.961239 15.958484 15.955648 21.398136 20.478549 20.497646 20.498011 3.395923 3.653593 3.878138 2.142808 1.083621 1.356614 1.664600 1.691583 1.964858 2.089348 2.643984 2.275038 1.726211 1.708047 1.919661 1.662249 2.686127 2.551741 2.441633 3.053895 2.901402 2.092716 1.333533 2.324845 2.127016 2.065795 2.232728 1.044405 1.310799 0.776608 0.741269 1.914335 2.889011 1.530739 3.051143 2.701542 0.510354 0.632250 0.531918 0.700588 1.005816 0.290366 1.788763 1.765068 1.837066 0.900422 1.293328 1.549459 1.349286 1.819674 1.446392 1.657059 1.190743 1.492252 1.830400 1.990754 1.494083 1.926027 2.108631 1.603840 1.612272 1.861337 1.322703 1.310550 1.173593 1.305052 1.527923 1.538147 2.973024 2.660153 3.151801 3.123408 3.223010 3.225105 3.115514 3.115575 3.359647 3.254897 3.356586 3.235015 3.149793 3.149260 3.156318 2.987365 3.387519 3.252750 3.127126 2.956101 2.986244 6.378808 6.349857 6.440847 16.017482 16.372383 16.329547 3.841809 3.275341 34.757098 57.390983 57.388172 57.400845 57.377303 135.439527 135.440182 135.434108 561.809636 9.195419167559D+02 PT355.400S 2017-07-10T20:49:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Cl F F F C 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-0.04001 0.12790 0.90448 -0.19527 0.30651 -0.19593 -1.65399 0.55404 -0.49547 -0.50293 -0.42346 0.90518 1.07641 -0.97101 1.97110 0.06148 0.09084 0.34653 -0.02759 -0.04762 0.00678 -0.09458 0.00072 0.31205 -0.11330 -0.03945 -0.02539 -0.15632 0.09185 0.00546 0.04056 -0.00295 -0.02614 0.00000 0.00002 0.00000 -0.00001 -0.00017 -0.00003 -0.00037 -0.00028 -0.00015 -0.00004 -0.00015 0.00026 0.00058 0.00086 0.00033 0.01791 -0.01598 0.05422 0.00567 -0.03776 0.10415 -0.08254 -0.01218 -0.03184 -0.03515 -0.06794 0.01986 -0.15509 -0.00547 -0.05972 -0.05011 -0.00570 -0.01677 0.07605 0.14177 -0.06996 -0.05151 -0.02341 -0.00296 -0.00381 0.00650 -0.03787 0.08141 0.00261 0.01551 -0.00810 -0.01056 -0.00670 -0.00471 0.03615 -0.01967 -0.00257 0.01286 -0.01763 -0.00457 -0.01408 0.05593 -0.06251 -0.10848 0.06526 -0.08519 0.02733 0.05425 0.03317 0.10145 0.02029 -0.06905 -0.00212 -0.01826 0.00391 0.04200 -0.05566 0.05918 0.01669 -0.00670 -0.02328 0.03293 0.03227 0.00966 0.03027 -0.09879 -0.11220 0.09927 -0.26967 -0.01762 0.04055 -0.02783 -0.16473 -0.14648 0.24603 0.14977 0.19380 -0.26496 0.06325 -0.41683 0.90847 -0.15237 0.35175 -0.34601 0.64966 0.52310 -0.00875 0.02025 0.00228 -0.01771 -0.00228 -0.05161 0.11024 -0.01176 0.00559 0.01339 0.00413 0.02137 0.00086 -0.00128 0.00259 -0.00008 0.00160 0.00001 -0.00017 0.00000 0.00049 -0.00007 -0.00017 0.00383 0.00069 0.00037 0.00041 0.00056 -0.00131 -0.00350 -0.00259 -0.00536 -0.00813 0.00603 -0.01351 -0.00039 -0.00903 0.02579 0.00061 -0.00706 -0.02716 -0.00835 -0.02926 0.01886 -0.06631 0.00508 -0.03881 -0.03403 -0.00403 0.00718 0.09079 0.06654 -0.06577 -0.02596 0.00433 -0.06665 0.01614 -0.00026 -0.04122 0.13894 0.00133 0.00299 -0.00398 -0.04508 -0.03730 -0.04307 0.30656 -0.28514 0.10441 0.20747 -0.14093 0.05093 -0.27584 0.17849 -1.24872 -0.88645 0.81120 -1.24678 1.13015 -0.12271 0.35442 1.18088 -0.67466 -0.40553 -0.05359 -0.67439 -0.31075 0.48342 0.01785 0.70244 -0.34255 -0.15352 -0.56471 0.12637 -0.00988 0.27274 -0.34552 0.10376 -0.30356 -0.07474 -0.05082 -0.18178 -0.37279 -0.26287 1.03016 -0.01946 -0.28251 -0.29464 -1.12082 0.56192 0.29638 1.12796 -1.06571 0.17910 -0.99673 0.74401 -1.79040 -0.71248 0.07757 -0.50838 0.09432 0.07508 0.01563 0.18990 -0.27131 -0.05961 -0.01670 -0.02752 -0.03336 -0.15776 0.06113 0.01043 -0.05624 -0.01477 -0.00352 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 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 13 H 1S 2S 14 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 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|13 H 1S|2S|14 H 1S|2S 1.22065 0.76835 1.36282 1.15493 1.13511 0.52132 0.35994 0.33554 0.01583 0.01743 0.01684 1.21444 0.76995 1.09547 1.18852 1.36729 0.33011 0.40238 0.55382 0.02265 0.02177 0.02428 0.74387 1.22397 0.97490 1.01076 1.09525 0.91657 1.80332 1.79584 1.78759 0.22694 0.22805 0.22858 0.93405 0.83353 0.72928 0.94649 0.82471 0.64934 1.13104 0.86125 1.02880 0.92606 1.42211 1.27266 1.20467 0.49501 0.42040 0.38491 1.13105 0.86123 1.03227 0.91431 1.41309 1.33833 1.14922 0.49654 0.44509 0.34830 1.13105 0.86121 1.03373 0.91338 1.21855 1.27659 1.40719 0.37474 0.40710 0.48482 1.17479 0.81374 0.75900 0.64945 0.93059 0.77002 0.68445 0.06919 0.07119 0.08057 1.17425 0.81421 0.72848 0.60486 0.82120 0.89403 0.97136 0.00410 0.11162 0.20956 1.17491 0.81380 0.78123 0.60044 0.81382 0.76260 0.72757 0.07599 0.06602 0.10352 1.17442 0.81419 0.72433 0.82041 0.75953 0.84409 0.99030 0.09041 0.14480 0.30772 0.50286 0.21887 0.50382 0.21777 0.50801 0.18300 0.50791 0.19390 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Cl F F F C C C C H H H H 0.091243 0.009316 0.046962 -0.146903 -0.129422 -0.108357 -0.002973 -0.333658 0.080102 -0.670191 0.278278 0.278416 0.308994 0.298194 0.00000 -2.34668336e-01 -2.24471699e-01 -4.27145477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5965 -0.5706 -1.0857 1.3638 -91.8110 -83.2131 -82.9827 -3.6147 -1.3420 1.0479 -5.8088 2.7892 3.0196 -3.6147 -1.3420 1.0479 99.3267 37.9144 65.1700 22.9101 18.3910 21.1618 26.1114 12.2777 16.6497 3.9577 -2613.6200 -694.0435 -517.9564 -17.0493 82.9276 -20.9317 3.8348 77.6114 -0.6893 -510.0610 -504.5639 -188.2623 4.4368 16.4572 -16.5671 0 -940.604264 4.297E-9 1.108E-4 -4.3186708,2.0736903,2.2449805,-2.6874165,-0.9977204,0.7790859 C01 [X(C4H4Br2Cl1F3)] -0.2346683 -0.2244717 -0.4271455 @ 0.000020271 -0.000052696 -0.000046907 0.000028366 -0.000001055 -0.000008981 0.000045995 0.000006337 -0.000005476 0.000020523 -0.000192661 -0.000199117 -0.000035492 -0.000128352 0.000170715 -0.000146915 -0.000137749 -0.000012574 -0.000065763 0.000256726 0.000269753 -0.000025497 -0.000021483 -0.000072548 0.000184881 0.000318479 -0.000138880 -0.000109964 -0.000124525 -0.000007296 0.000009590 -0.000006146 0.000041221 -0.000006443 -0.000009580 -0.000002476 0.000026769 0.000031856 0.000012186 0.000053679 0.000060849 0.000000379 300.2990095999999 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000136221 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H4Br2ClF3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2990095999999 0 1 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27910.inp" -scrdir="/scratch/" chk=000136221-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 000136221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 35 19 19 19 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000356 0.000108 0.021316 0.006922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.037974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.5004272326 118 258 118 43 43 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2990095999999 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; 0.000000 6.045707 0.000000 3.550044 5.105024 0.000000 4.236914 4.742924 2.672918 0.000000 2.790954 5.581394 4.067740 2.759365 0.000000 2.794486 6.709705 3.094277 2.750566 2.267146 0.000000 2.994987 4.329012 1.874349 1.442415 2.413566 2.444667 0.000000 3.446397 2.909586 2.822386 2.422435 2.963267 3.819547 1.529946 0.000000 2.000688 5.501206 2.804627 2.391679 1.419182 1.403548 1.564328 2.604929 0.000000 4.890277 2.020455 3.257478 2.881961 4.321692 4.979025 2.542339 1.535874 3.959333 0.000000 3.694844 3.039127 3.787280 2.693421 2.551765 4.040305 2.142315 1.105754 2.762636 2.173643 0.000000 3.014076 3.064330 2.996385 3.373264 3.400055 4.174526 2.161770 1.102674 2.886244 2.178910 1.783984 0.000000 5.546063 2.546615 3.690454 2.594448 4.457790 5.116605 2.837336 2.204050 4.263375 1.098566 2.536065 3.108779 0.000000 5.126586 2.544919 2.890967 3.327812 5.014186 5.251453 2.875155 2.207706 4.366483 1.098943 3.107918 2.537157 1.809462 0.000000 C4H4Br2ClF3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2990095999999 AuxInfo=1/0/N:8,10,7,9,2,1,3,4,5,6/E:(9,10)/rA:14BrBrClFFFCCCCHHHH/rB:;;;;;s3s4;s7;s1s5s6s7;s2s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;; 0.8496042 0.2508164 0.2314316 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= 2485 NPrTT= 11819 LenC2= 2391 LenP2D= 8223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 3.73D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -940.441531316778 -940.415936021920 0.025595294858 -940.590607311523 -0.174671289603 -940.596061289984 -0.005453978461 -940.603879825070 -0.007818535086 -940.604278682792 -0.000398857722 -940.604307077227 -0.000028394435 -940.604307918149 -0.000000840922 -940.604308168865 -0.000000250716 -940.604308173753 -0.000000004888 -940.604308175048 -0.000000001294 -940.604308175150 -0.000000000102 -940.604308175156 -0.000000000006 -940.604308175146 0.000000000010 -940.604308175 14 9.195418043638e+02 -3.453961158172e+03 9.753146184007e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25653311. IVT= 62190 IEndB= 62190 NGot= 2818572288 MDV= 2793859368 LenX= 2793859368 LenY= 2793845003 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572026 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25636690. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 7.17D-15 2.22D-09 XBig12= 1.01D+02 4.14D+00. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.17D-15 2.22D-09 XBig12= 2.36D+01 9.81D-01. 42 vectors produced by pass 2 Test12= 7.17D-15 2.22D-09 XBig12= 3.75D-01 7.53D-02. 42 vectors produced by pass 3 Test12= 7.17D-15 2.22D-09 XBig12= 3.78D-04 2.28D-03. 37 vectors produced by pass 4 Test12= 7.17D-15 2.22D-09 XBig12= 1.22D-07 4.48D-05. 5 vectors produced by pass 5 Test12= 7.17D-15 2.22D-09 XBig12= 1.03D-11 4.54D-07. 3 vectors produced by pass 6 Test12= 7.17D-15 2.22D-09 XBig12= 1.57D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 214 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.954 6.926 79.542 -7.319 2.996 69.562 126.351 18.531 143.049 -18.946 13.570 135.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT280.200S 2017-07-10T20:49:45.000+02:00 -100.74221 -24.33530 -24.33492 -24.31802 -10.15785 -10.10295 -9.97906 -9.96351 -9.22106 -7.04744 -7.03292 -7.03256 -1.19864 -1.14474 -1.14204 -0.84278 -0.79558 -0.78211 -0.73707 -0.69447 -0.61756 -0.57856 -0.53536 -0.53376 -0.51266 -0.48334 -0.46990 -0.44275 -0.41307 -0.40044 -0.39773 -0.38338 -0.37547 -0.37126 -0.36727 -0.34988 -0.34451 -0.31522 -0.30700 -0.29671 -0.29080 -0.26104 -0.25835 -0.11504 -0.08917 -0.07665 -0.02834 0.01144 0.02212 0.02537 0.03798 0.04327 0.04740 0.04934 0.06552 0.09122 0.11629 0.12104 0.14280 0.14560 0.16776 0.19536 0.23692 0.25953 0.26896 0.28869 0.29793 0.31706 0.34047 0.35151 0.35709 0.37090 0.40216 0.40899 0.42463 0.43214 0.45210 0.45483 0.47774 0.52898 0.58592 0.60821 0.68248 0.69424 0.75776 0.80991 0.81982 0.83890 0.89300 0.92117 0.93698 0.95300 0.97601 1.00136 1.03130 1.04779 1.07180 1.10360 1.13598 1.18541 1.29026 1.77748 1.86788 1.98255 5.84354 5.87375 5.87790 6.19448 6.85227 8.68536 22.26235 22.42282 22.50376 22.59479 52.88428 52.93598 52.95687 217.56931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Cl F F F C C C C H H H H 0.091246 0.009327 0.046867 -0.146921 -0.129435 -0.108385 -0.002937 -0.333535 0.080166 -0.670295 0.278265 0.278399 0.309020 0.298218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br Cl F F F C C C C 0.091246 0.009327 0.046867 -0.146921 -0.129435 -0.108385 -0.002937 0.223129 0.080166 -0.063057 0.00000 -1.74290280e-01 -3.17808403e-01 -3.95634010e-01 9.29544754e+01 6.92616888e+00 7.95420169e+01 -7.31854140e+00 2.99641507e+00 6.95615715e+01 -4.7526 -0.0024 -0.0019 -0.0011 7.4178 11.1026 39.8667 63.4205 78.3656 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 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 39.8198 63.4076 78.3630 84.6478 139.7564 160.8237 211.8492 260.0120 263.0306 286.1268 304.7368 342.8548 363.9388 416.4321 523.3425 573.3091 661.2764 757.0076 796.9265 853.4361 923.3880 996.8508 1001.4251 1065.7819 1089.7501 1140.6019 1166.9078 1247.7169 1293.9308 1349.6847 1445.3811 1457.8581 3026.6962 3076.6325 3096.7959 3164.8585 14.4588 9.1772 6.8958 2.9131 17.7502 18.2210 9.5635 18.1255 9.4528 7.3502 15.7047 9.9693 6.2296 11.1818 12.6447 7.7544 4.2727 2.2121 2.2958 3.6466 10.1924 2.8222 2.3930 5.6491 8.1896 4.6974 1.3249 1.2038 1.1279 1.4156 1.0775 1.0968 1.0615 1.0563 1.1007 1.1114 0.0135 0.0217 0.0249 0.0123 0.2043 0.2777 0.2529 0.7220 0.3853 0.3545 0.8593 0.6905 0.4861 1.1425 2.0405 1.5017 1.1008 0.7469 0.8591 1.5649 5.1203 1.6524 1.4139 3.7806 5.7302 3.6006 1.0629 1.1042 1.1126 1.5194 1.3263 1.3735 5.7296 5.8912 6.2193 6.5588 0.8981 1.6951 0.9068 0.4770 0.2534 1.2077 3.4214 0.0829 4.2154 4.8217 0.4946 2.5922 3.5405 2.6522 25.0010 40.1610 15.8672 43.4671 90.7359 168.7342 116.3729 109.0556 24.8390 9.6717 135.9878 17.6037 30.5608 18.4661 2.9097 36.3771 7.3228 10.8397 3.6927 5.6258 0.5402 1.3338 35 35 17 9 9 9 6 6 6 6 1 1 1 1 0.21 0.09 -0.05 -0.11 0.10 0.12 0.06 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