Gaussian 09 GINC-KIMIK2123 CBGUSER 000011446 EM64L-G09RevD.01 17-Apr-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 171.95629999999994 0 1 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9482.inp" -scrdir="/scratch/" chk=000011446.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 000011446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 6 8 17 8 5 6 9 10 7 11 12 8 13 14 15 16 1.9532 1.3558 0.9809 1.2258 1.5311 1.5247 1.0974 1.0981 1.5209 1.0957 1.0962 1.5093 1.0952 1.0944 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 5 5 5 6 6 9 4 4 4 7 7 11 1 1 1 4 4 8 5 5 5 14 14 15 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 6 9 10 9 10 10 7 11 12 11 12 12 4 8 13 8 13 13 14 15 16 15 16 16 3 6 6 111.9251 111.9366 109.4597 108.8679 109.8479 110.0206 106.5563 111.4416 110.5824 109.7439 108.4413 109.2668 107.2583 110.0539 106.9634 105.2797 114.1571 110.345 109.6168 110.2605 111.0074 110.9801 108.0867 108.0786 108.3221 122.7097 114.2051 123.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 6 7 11 12 7 11 12 7 11 12 1 8 13 1 8 13 1 8 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 -0.5874 -179.1834 -178.7926 -58.0949 60.0358 59.1683 179.8659 -62.0033 -56.944 63.7536 -178.1156 179.5334 59.2599 -64.7091 -58.6499 -178.9234 57.1076 58.3484 -61.925 174.106 -179.7151 60.5332 -59.9912 58.3403 -61.4114 178.0642 -58.2657 -178.0174 61.4582 111.4839 -67.1064 -126.5294 54.8803 -2.1702 179.2395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 89 102 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2094 LenP2D= 7685. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.50D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00357 0.00457 0.00490 0.02267 0.03568 0.03698 0.04112 0.04529 0.04873 0.04934 0.05585 0.05610 0.05785 0.08152 0.08174 0.10008 0.12049 0.12067 0.14991 0.15982 0.16003 0.16024 0.17020 0.18052 0.21147 0.22144 0.22667 0.23091 0.25543 0.29408 0.29884 0.30856 0.31742 0.33933 0.33997 0.34035 0.34134 0.34226 0.34276 0.34303 0.35992 0.40968 0.51665 0.97721 RFO step: Lambda=-8.59697744D-06. 1 2 3 0.00296663 0.00000865 0.00000000 0.00000933 0.00000312 0.00000312 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3.88478 2.64623 1.88102 2.35701 2.93365 2.88802 2.08813 2.08776 2.91719 2.09142 2.09464 2.87662 2.07928 2.08727 2.08840 2.08948 1.91070 1.95040 1.91062 1.91419 1.90124 1.90502 1.88102 1.94573 1.91232 1.91415 1.90906 1.91284 1.86812 1.92535 1.83770 1.79970 1.98375 1.98097 1.92197 1.93841 1.93581 1.94053 1.88222 1.88224 1.88221 2.14450 1.93292 2.20568 0.05840 -3.09668 3.11069 -1.05675 0.98896 1.00289 3.11863 -1.11884 -1.05750 1.05824 3.10395 -3.03331 1.19064 -1.02374 -0.92005 -2.97930 1.08951 1.12958 -0.92966 3.13914 3.13495 1.04208 -1.05220 1.01731 -1.07556 3.11336 -1.02574 -3.11861 1.07030 1.53079 -1.62487 -2.64321 0.48432 -0.39833 2.72919 -0.00001 -0.00103 0.00036 0.00204 0.00015 0.00024 0.00030 0.00013 0.00017 0.00017 0.00027 0.00048 0.00019 0.00022 0.00022 0.00022 0.00009 0.00010 0.00002 -0.00004 -0.00015 0.00005 0.00003 -0.00020 0.00003 0.00008 0.00008 0.00003 -0.00003 -0.00014 0.00020 -0.00006 -0.00017 0.00012 0.00006 -0.00005 -0.00001 0.00002 0.00003 0.00002 -0.00001 0.00021 -0.00016 -0.00005 0.00005 -0.00013 -0.00008 -0.00008 -0.00005 0.00003 0.00003 0.00007 0.00002 0.00001 0.00005 0.00008 0.00003 -0.00002 0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00014 -0.00005 0.00000 -0.00018 0.00008 -0.00010 -0.00053 -0.00286 0.00045 0.00192 0.00008 0.00066 0.00106 0.00034 0.00028 0.00044 0.00076 0.00229 0.00061 0.00062 0.00064 0.00060 0.00238 0.00053 -0.00007 -0.00023 -0.00140 0.00153 -0.00040 -0.00081 0.00005 0.00026 0.00029 -0.00007 0.00034 -0.00045 0.00173 0.00014 -0.00039 -0.00150 0.00076 -0.00072 0.00017 0.00033 0.00013 0.00010 0.00000 0.00054 0.00052 -0.00111 0.00037 -0.00418 0.00131 0.00117 0.00176 0.00277 0.00264 0.00323 0.00343 0.00330 0.00389 -0.00181 -0.00346 -0.00286 -0.00250 -0.00415 -0.00355 -0.00290 -0.00456 -0.00396 0.00005 0.00025 -0.00008 0.00033 0.00052 0.00019 -0.00021 -0.00001 -0.00034 0.00188 -0.00287 0.00226 -0.00249 0.00054 -0.00421 0.00049 -0.00078 0.00018 0.00077 0.00042 0.00014 -0.00009 -0.00008 0.00030 -0.00010 0.00000 -0.00067 -0.00005 0.00001 -0.00003 0.00000 -0.00122 0.00041 -0.00037 0.00057 -0.00083 -0.00023 0.00045 -0.00024 -0.00008 0.00013 0.00013 -0.00005 0.00012 -0.00077 -0.00024 -0.00075 -0.00005 0.00178 -0.00022 0.00050 -0.00032 -0.00021 0.00001 0.00006 -0.00004 0.00057 -0.00045 -0.00011 -0.00033 -0.00001 -0.00267 -0.00271 -0.00254 -0.00164 -0.00168 -0.00151 -0.00230 -0.00235 -0.00218 0.00461 0.00548 0.00426 0.00385 0.00471 0.00350 0.00378 0.00465 0.00344 0.00034 0.00020 0.00060 0.00051 0.00037 0.00077 0.00031 0.00018 0.00058 -0.00579 -0.00545 -0.00693 -0.00659 -0.00472 -0.00438 -0.00004 -0.00363 0.00063 0.00269 0.00050 0.00080 0.00097 0.00025 0.00058 0.00034 0.00076 0.00162 0.00056 0.00064 0.00061 0.00060 0.00115 0.00094 -0.00044 0.00034 -0.00224 0.00130 0.00005 -0.00105 -0.00004 0.00039 0.00042 -0.00012 0.00046 -0.00123 0.00150 -0.00061 -0.00043 0.00027 0.00054 -0.00022 -0.00015 0.00012 0.00015 0.00016 -0.00004 0.00110 0.00006 -0.00123 0.00005 -0.00420 -0.00136 -0.00155 -0.00078 0.00114 0.00095 0.00172 0.00113 0.00095 0.00171 0.00280 0.00202 0.00140 0.00135 0.00057 -0.00005 0.00087 0.00009 -0.00053 0.00039 0.00045 0.00052 0.00083 0.00090 0.00097 0.00010 0.00017 0.00024 -0.00392 -0.00832 -0.00467 -0.00908 -0.00419 -0.00859 3.88473 2.64260 1.88165 2.35970 2.93415 2.88882 2.08910 2.08802 2.91777 2.09176 2.09540 2.87824 2.07984 2.08791 2.08901 2.09008 1.91186 1.95134 1.91018 1.91453 1.89900 1.90632 1.88107 1.94467 1.91228 1.91454 1.90948 1.91272 1.86858 1.92413 1.83920 1.79909 1.98332 1.98124 1.92252 1.93819 1.93566 1.94065 1.88237 1.88240 1.88217 2.14560 1.93298 2.20445 0.05846 -3.10088 3.10933 -1.05830 0.98818 1.00403 3.11958 -1.11713 -1.05637 1.05919 3.10566 -3.03051 1.19266 -1.02234 -0.91871 -2.97873 1.08946 1.13045 -0.92957 3.13861 3.13533 1.04253 -1.05168 1.01815 -1.07466 3.11432 -1.02564 -3.11845 1.07054 1.52688 -1.63319 -2.64788 0.47524 -0.40252 2.72060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002039 0.000287 0.009865 0.002967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.947839e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 6 8 17 8 5 6 9 10 7 11 12 8 13 14 15 16 2.0557 1.4003 0.9954 1.2473 1.5524 1.5283 1.105 1.1048 1.5437 1.1067 1.1084 1.5222 1.1003 1.1045 1.1051 1.1057 -DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 5 5 5 6 6 9 4 4 4 7 7 11 1 1 1 4 4 8 5 5 5 14 14 15 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 6 9 10 9 10 10 7 11 12 11 12 12 4 8 13 8 13 13 14 15 16 15 16 16 3 6 6 109.4752 111.7498 109.4703 109.6752 108.9331 109.1496 107.7743 111.4819 109.5676 109.6725 109.3812 109.5974 107.0351 110.3147 105.2925 103.1154 113.6604 113.501 110.121 111.0625 110.9138 111.1843 107.8433 107.8445 107.843 122.8707 110.7482 126.376 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 6 7 11 12 7 11 12 7 11 12 1 8 13 1 8 13 1 8 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3.3463 -177.4265 178.2297 -60.5474 56.6632 57.4615 178.6844 -64.1049 -60.5903 60.6326 177.8432 -173.7957 68.2185 -58.6561 -52.7153 -170.7011 62.4244 64.72 -53.2658 179.8596 179.6192 59.7066 -60.2864 58.2878 -61.6248 178.3822 -58.7707 -178.6833 61.3237 87.7081 -93.0981 -151.4446 27.7493 -22.8225 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.695319 0.000000 3.256385 2.266447 0.000000 2.860445 3.569931 3.032882 0.000000 4.271836 3.720704 3.536170 1.531128 0.000000 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5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21376 0.77271 1.23649 1.07700 1.34610 0.41952 0.29247 0.50188 0.02896 0.02522 0.02817 1.13229 0.85944 0.95269 0.86540 1.19431 1.07568 1.20732 0.42423 0.27098 0.40558 1.13250 0.85918 0.97678 0.83760 1.08693 1.22978 1.07721 0.38247 0.40662 0.20658 1.17427 0.81421 0.72848 0.60150 0.83096 0.90697 0.93835 0.00219 0.13834 0.16347 1.17424 0.81428 0.72633 0.59639 0.87059 0.88985 0.92072 0.05410 0.14302 0.17600 1.17440 0.81399 0.72341 0.79521 0.86172 0.77883 0.95704 0.10902 0.10549 0.30892 1.17421 0.81435 0.72628 0.67713 0.87714 0.92646 0.92177 0.13579 0.22238 0.21404 1.17458 0.81397 0.80909 0.18260 0.77402 0.84435 0.84800 0.15284 0.10144 0.06209 0.51459 0.25393 0.51164 0.24186 0.51951 0.25785 0.51842 0.27619 0.51194 0.16698 0.51507 0.26144 0.51438 0.26543 0.51487 0.27278 0.47556 0.13695 1.5365 1.5665 1.7456 2.8040 -55.6706 -54.8685 -62.6603 -4.7820 -1.3414 1.1174 2.0625 2.8647 -4.9272 -4.7820 -1.3414 1.1174 15.4254 77.0689 2.7106 -4.1950 31.0139 1.0015 16.1141 13.8596 0.2819 -3.9775 -1151.3687 -614.2917 -191.3535 -114.6181 9.9702 -120.1476 9.8742 -0.6564 -2.1310 -260.0201 -237.4672 -151.1349 7.5145 2.7078 -24.4932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.463443 0.000000 3.608209 2.326480 0.000000 2.956879 3.717521 2.957555 0.000000 4.388577 4.119674 3.417117 1.552420 0.000000 2.055735 2.405917 2.474878 1.528274 2.550280 0.000000 5.501970 5.629064 4.587231 2.558959 1.543709 3.919007 0.000000 2.862509 1.400325 1.247275 2.553443 3.146302 1.522240 4.556459 0.000000 3.021665 4.532765 3.997892 1.104992 2.185078 2.156963 2.778382 3.485874 0.000000 3.141703 4.100541 2.707282 1.104797 2.187578 2.159613 2.806549 2.747817 1.785195 0.000000 4.747850 3.736308 2.836097 2.187630 1.106733 2.800675 2.177572 2.814390 3.097672 2.524468 0.000000 4.653794 4.159149 4.061708 2.190251 1.108435 2.772245 2.181629 3.504011 2.546933 3.101668 1.781083 0.000000 2.542293 2.456220 3.308951 2.210748 2.836701 1.100309 4.264559 2.163391 2.557821 3.104825 3.177033 2.606188 0.000000 6.472657 6.165872 5.217878 3.524639 2.197408 4.739416 1.104535 5.222355 3.798538 3.816940 2.519452 2.526688 4.957310 0.000000 5.643472 5.934962 4.475900 2.816312 2.195978 4.244727 1.105132 4.713715 3.129351 2.611820 2.538989 3.106043 4.824613 1.785881 0.000000 5.573502 6.218242 5.346165 2.825309 2.199830 4.234077 1.105705 5.163909 2.590703 3.180844 3.105383 2.545506 4.476183 1.786357 1.786822 0.000000 4.225791 0.995390 2.412305 4.470976 4.770159 3.276533 6.227680 1.970061 5.372544 4.696619 4.194124 4.893063 3.436303 6.694812 6.438974 6.923200 0.000000 1.6276114 0.8081561 0.6009701 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= 99 99 99 99 99 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2145 NPrTT= 10476 LenC2= 2092 LenP2D= 7638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.33D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -359.084596158328 -359.041778856792 0.042817301536 -359.227366792809 -0.185587936017 -359.188392651854 0.038974140955 -359.297203815525 -0.108811163670 -359.323965288517 -0.026761472992 -359.324160270344 -0.000194981827 -359.324218331666 -0.000058061322 -359.324219469970 -0.000001138305 -359.324219798239 -0.000000328269 -359.324219827117 -0.000000028877 -359.324219828336 -0.000000001220 -359.324219828381 -0.000000000044 -359.324219828382 -0.000000000001 -359.324219828 14 3.492291159450e+02 -1.554379247082e+03 4.859784809134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13230600. IVT= 49373 IEndB= 49373 NGot= 4160749568 MDV= 4148446471 LenX= 4148446471 LenY= 4148436229 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.04521615e-01 6.16321629e-01 6.86782641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015818666 -0.021889907 -0.005062104 -0.001835397 0.003881405 0.032527548 -0.001948251 0.011909582 -0.039901523 0.000409335 0.003719211 -0.006431866 -0.000352627 0.000572578 0.002164763 0.010944383 0.008015174 0.019231903 0.004327504 0.000836035 -0.000062584 0.007609653 -0.016784286 -0.000040828 -0.000242861 -0.004856564 0.003646767 -0.002406515 -0.000276573 -0.005396647 -0.004599903 0.006062086 -0.002147993 -0.000754382 0.002055915 0.007877311 -0.000542252 0.000771222 0.004266873 0.005568725 0.004505960 0.000814148 0.000789099 -0.000950551 -0.006851454 0.003977016 -0.005887580 0.001899592 -0.005124861 0.008316292 -0.006533905 0.039901523 0.009956536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -359.331630656525 -359.332502227112 -0.000871570587 -359.332469967829 0.000032259283 -359.332512823833 -0.000042856004 -359.332513160091 -0.000000336258 -359.332513755774 -0.000000595683 -359.332513757732 -0.000000001959 -359.332513758092 -0.000000000360 -359.332513758103 -0.000000000011 -359.332513758104 -0.000000000001 -359.332513758 10 3.487659792618e+02 -1.541495566280e+03 4.798517257732e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13229407. IVT= 49373 IEndB= 49373 NGot= 4160749568 MDV= 4148446471 LenX= 4148446471 LenY= 4148436229 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= 4950 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 O O O O O O O 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 -18.826683 -18.785121 -10.057341 -9.982331 -9.915502 -9.907945 -9.891636 -1.033886 -0.955027 -0.778992 -0.722197 -0.676279 -0.623963 -0.555419 -0.528386 -0.479320 -0.429788 -0.427841 -0.409670 -0.398464 -0.372762 -0.360172 -0.343823 -0.335740 -0.316820 -0.301638 -0.299148 -0.290863 -0.261050 -0.249265 -0.244295 -0.106379 -0.025411 0.018859 0.042050 0.051264 0.061580 0.088147 0.097131 0.115308 0.128277 0.137500 0.152084 0.153149 0.168142 0.172203 0.185643 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1.458269 1.489102 1.982364 1.757074 1.700316 1.655190 1.626132 1.755812 2.080658 3.036517 1.736437 1.692653 2.798256 2.567701 2.315973 2.458933 2.668343 2.897882 2.776165 3.071565 2.818109 2.871183 2.944751 2.910552 2.843508 2.586174 2.581500 2.559630 2.733244 2.664226 2.582475 2.733396 4.830253 5.194058 3.229235 57.397353 57.407213 57.397966 57.388164 57.371751 105.853986 105.842556 3.487659792618D+02 PT456.400S 2017-04-17T01:30:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C H H H H H H H H H 0.057727 -0.387909 -0.195643 -0.298728 -0.365516 -0.628028 -0.689542 0.237025 0.231478 0.246500 0.222640 0.205386 0.321088 0.223490 0.220191 0.212351 0.387491 0.00000 -9.90794 -9.89164 -1.03389 -0.95503 -0.77899 -0.72220 -0.67628 -0.62396 -0.55542 -0.52839 -0.47932 -0.42979 -0.42784 -0.40967 -0.39846 -0.37276 -0.36017 -0.34382 -0.33574 -0.31682 -0.30164 -0.29915 -0.29086 -0.26105 -0.24926 -0.24430 -0.10638 -0.02541 0.01886 0.04205 0.05126 0.06158 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21613 0.76898 1.22073 1.06240 1.35656 0.43092 0.31183 0.53335 0.02818 0.02405 0.02868 1.13238 0.85936 0.95601 0.89106 1.12942 1.12541 1.18645 0.36058 0.34241 0.41660 1.13255 0.85913 0.97993 0.85116 1.14983 1.16526 1.05580 0.40645 0.37831 0.23103 1.17429 0.81423 0.72689 0.61830 0.82820 0.90455 0.93194 0.00385 0.14464 0.15685 1.17430 0.81430 0.72512 0.61451 0.85534 0.88625 0.91152 0.05832 0.15255 0.16745 1.17452 0.81396 0.72906 0.79183 0.84178 0.74552 0.95464 0.11028 0.12010 0.28081 1.17425 0.81438 0.72509 0.68925 0.86848 0.91910 0.91507 0.14141 0.22179 0.21561 1.17469 0.81400 0.81003 0.21643 0.77327 0.82431 0.82508 0.12937 0.11483 0.06813 0.51094 0.26229 0.50811 0.24699 0.51361 0.26044 0.51361 0.28867 0.50788 0.17350 0.51078 0.26712 0.51022 0.26966 0.51056 0.27824 0.47193 0.14404 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C H H H H H H H H H 0.018197 -0.399667 -0.209464 -0.303736 -0.359659 -0.562504 -0.684436 0.249856 0.226778 0.244894 0.225948 0.197719 0.318623 0.222104 0.220112 0.211204 0.384032 0.00000 5.15323107e-01 5.02727788e-01 5.57965027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3098 1.2778 1.4182 2.3151 -54.3644 -57.0426 -62.1363 -5.2115 0.5155 2.0468 3.4833 0.8052 -4.2885 -5.2115 0.5155 2.0468 14.1237 67.9131 -6.4656 -2.6940 33.9808 -6.7282 16.0873 13.3545 -1.3301 -3.1499 -1220.3415 -623.3508 -189.1071 -126.6226 44.1353 -110.7043 34.7675 29.2652 27.4971 -268.5559 -255.1263 -152.6809 12.9455 10.5077 -24.8121 0 -359.3325138 5.158E-9 5.121E-4 2.5897553,0.5986423,-3.1883976,-3.8745921,0.3832248,1.5217675 C01 [X(C5H9Br1O2)] 0.5153231 0.5027278 0.557965 @ 0.000088083 -0.000068758 0.000039770 0.000935741 -0.000743092 -0.000447063 0.000477642 0.000778850 -0.001825996 0.000030082 0.000219491 -0.000506945 -0.000008816 0.000088522 0.000007474 0.000066832 -0.000159545 0.000416856 -0.000050924 -0.000095110 -0.000005768 -0.001479181 -0.000048165 0.002070215 -0.000003879 -0.000267762 0.000185279 0.000044082 -0.000025386 -0.000138671 -0.000086588 0.000131187 -0.000063682 0.000040728 0.000019839 0.000262724 -0.000054234 -0.000097037 0.000202814 0.000108452 0.000175299 0.000067161 -0.000022118 -0.000016199 -0.000231872 0.000081547 -0.000198435 0.000048676 -0.000167450 0.000306302 -0.000080972 171.95629999999994 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000011446 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.95629999999994 0 1 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31237.inp" -scrdir="/scratch/" chk=000011446-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 000011446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002038 0.000502 0.016981 0.007652 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.128905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 353.5453601778 99 223 99 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.463444 0.000000 3.608209 2.326480 0.000000 2.956879 3.717521 2.957554 0.000000 4.388577 4.119674 3.417117 1.552420 0.000000 2.055736 2.405917 2.474878 1.528273 2.550280 0.000000 5.501970 5.629064 4.587231 2.558959 1.543709 3.919006 0.000000 2.862509 1.400325 1.247275 2.553443 3.146302 1.522240 4.556459 0.000000 3.021665 4.532765 3.997892 1.104992 2.185078 2.156963 2.778381 3.485874 0.000000 3.141703 4.100541 2.707282 1.104797 2.187578 2.159613 2.806548 2.747817 1.785195 0.000000 4.747850 3.736308 2.836097 2.187630 1.106734 2.800675 2.177572 2.814391 3.097672 2.524469 0.000000 4.653793 4.159148 4.061707 2.190251 1.108435 2.772244 2.181629 3.504011 2.546933 3.101667 1.781083 0.000000 2.542294 2.456221 3.308950 2.210748 2.836701 1.100309 4.264559 2.163392 2.557821 3.104824 3.177034 2.606188 0.000000 6.472657 6.165872 5.217878 3.524639 2.197408 4.739416 1.104536 5.222356 3.798539 3.816941 2.519452 2.526689 4.957311 0.000000 5.643473 5.934962 4.475900 2.816312 2.195978 4.244727 1.105132 4.713715 3.129351 2.611821 2.538990 3.106043 4.824613 1.785881 0.000000 5.573502 6.218242 5.346164 2.825310 2.199830 4.234076 1.105704 5.163910 2.590704 3.180845 3.105383 2.545506 4.476183 1.786357 1.786823 0.000000 4.225791 0.995390 2.412305 4.470976 4.770160 3.276534 6.227680 1.970061 5.372544 4.696619 4.194124 4.893063 3.436303 6.694813 6.438974 6.923200 0.000000 C5H9BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.95629999999994 AuxInfo=1/0/N:7,5,4,6,8,1,2,3/CRV:5.3,8.1/rA:17BrOO1CCCCC3HHHHHHHHH/rB:;;;s4;s1s4;s5;s2s3s6;s4;s4;s5;s5;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 1.6276112 0.8081561 0.6009700 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= 2145 NPrTT= 10476 LenC2= 2092 LenP2D= 7638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 4.33D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -359.100870613016 -359.027660349744 0.073210263272 -359.223013503879 -0.195353154134 -359.130417922601 0.092595581278 -359.314206139628 -0.183788217028 -359.331925080261 -0.017718940632 -359.332452406304 -0.000527326043 -359.332537766158 -0.000085359854 -359.332541457828 -0.000003691670 -359.332541610585 -0.000000152758 -359.332541652980 -0.000000042395 -359.332541654569 -0.000000001589 -359.332541654695 -0.000000000126 -359.332541654699 -0.000000000004 -359.332541655 14 3.487660531279e+02 -1.541495862681e+03 4.798519077205e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13229571. IVT= 49537 IEndB= 49537 NGot= 4160749568 MDV= 4148446307 LenX= 4148446307 LenY= 4148436065 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749295 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13222443. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 3.90D-15 1.85D-09 XBig12= 1.14D+02 4.46D+00. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.90D-15 1.85D-09 XBig12= 3.58D+01 1.25D+00. 51 vectors produced by pass 2 Test12= 3.90D-15 1.85D-09 XBig12= 1.52D-01 4.78D-02. 51 vectors produced by pass 3 Test12= 3.90D-15 1.85D-09 XBig12= 6.76D-05 1.04D-03. 26 vectors produced by pass 4 Test12= 3.90D-15 1.85D-09 XBig12= 5.63D-09 7.32D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.85D-09 XBig12= 2.96D-13 6.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.564 -7.226 75.400 -0.381 -1.916 59.316 144.058 -25.023 117.395 -6.804 -2.447 116.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT249.600S 2017-04-17T02:55:57.000+02:00 -18.82668 -18.78511 -10.05733 -9.98233 -9.91551 -9.90794 -9.89163 -1.03388 -0.95502 -0.77899 -0.72219 -0.67628 -0.62396 -0.55542 -0.52838 -0.47932 -0.42978 -0.42783 -0.40967 -0.39846 -0.37276 -0.36017 -0.34382 -0.33574 -0.31682 -0.30164 -0.29915 -0.29086 -0.26105 -0.24927 -0.24430 -0.10637 -0.02540 0.01889 0.04208 0.05128 0.06164 0.08815 0.09714 0.11531 0.12829 0.13751 0.15209 0.15315 0.16815 0.17221 0.18565 0.19179 0.21380 0.24017 0.24253 0.26345 0.26596 0.29607 0.29785 0.32610 0.35392 0.35495 0.36426 0.37545 0.39627 0.41800 0.44020 0.45389 0.45867 0.46603 0.48281 0.49878 0.57461 0.59140 0.64078 0.68037 0.72682 0.77687 0.81002 0.83319 0.86975 0.92202 0.94966 0.96982 1.01933 1.02651 1.04790 1.08680 1.10949 1.15999 1.18765 1.21758 1.37374 1.56284 1.67453 6.76721 22.35401 22.50000 22.57202 22.62571 22.65004 41.43667 41.51529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O C C C C C H H H H H H H H H 0.018237 -0.399697 -0.209502 -0.303848 -0.359558 -0.562620 -0.684410 0.250020 0.226783 0.244932 0.225918 0.197699 0.318646 0.222097 0.220107 0.211188 0.384009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O O C C C C C 0.018237 -0.015688 -0.209502 0.167866 0.064058 -0.243974 -0.031017 0.250020 0.00000 -6.38430272e-01 2.21772851e-01 -6.10629969e-01 9.45641532e+01 -7.22559818e+00 7.54002653e+01 -3.81268743e-01 -1.91575763e+00 5.93164980e+01 -15.6334 -8.0445 -2.5306 -0.0007 -0.0006 -0.0002 49.2906 61.3883 88.5439 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 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 49.1674 61.2375 88.5156 121.2525 142.8973 228.1064 250.9344 261.4588 314.4053 487.4516 517.5836 583.9784 637.7758 733.7457 742.4378 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