Gaussian 09 GINC-KIMIK2031 CBGUSER 000138294 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.96819999999997 0 1 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26960.inp" -scrdir="/scratch/" chk=000138294.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 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 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 R17 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 3 3 4 8 9 5 10 6 11 12 13 14 15 7 16 17 18 1.9617 1.531 1.5343 1.0987 1.0984 1.5224 1.0948 1.5012 1.0951 1.0966 1.0962 1.0941 1.0958 1.3376 1.0869 1.0845 1.0843 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 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 A29 A30 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 11 3 3 3 13 13 14 4 4 7 6 6 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 8 9 8 9 9 2 5 10 5 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 18 113.0905 109.8354 109.0984 109.3739 109.1835 106.0116 110.1639 107.7883 105.4694 111.6556 110.9985 110.5339 111.1385 110.6598 109.6336 107.1511 110.9747 107.1865 111.1018 111.53 111.6858 106.6177 107.4299 108.241 123.9959 117.3741 118.6259 120.4223 121.5553 118.0223 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 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 D36 D37 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 1 1 1 2 2 2 10 10 10 2 2 11 11 12 12 4 4 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 1 5 10 1 5 10 1 5 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 17 18 179.9179 60.1845 -63.6397 57.4276 -62.3057 173.8701 -58.3708 -178.1042 58.0716 179.6125 -61.4611 56.5603 -57.6404 61.286 179.3074 57.9491 176.8755 -65.1031 52.2399 171.0415 -67.6929 173.3641 -67.8343 53.4313 -62.5501 56.2515 177.5171 -119.4644 61.2795 119.5248 -59.7314 2.8138 -176.4423 -179.6344 0.4168 -0.3869 179.6642 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 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 18 18 18 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= 2016 NPrTT= 9618 LenC2= 1981 LenP2D= 7256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 93 RedAO= T EigKep= 2.56D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00333 0.00440 0.00688 0.01652 0.02899 0.02918 0.03271 0.03860 0.04254 0.04859 0.05124 0.05457 0.05548 0.05770 0.08183 0.09177 0.10289 0.12132 0.12721 0.13864 0.15369 0.15999 0.16003 0.16005 0.16112 0.16467 0.17082 0.21941 0.22005 0.22496 0.24885 0.28570 0.29799 0.31863 0.32814 0.33766 0.33879 0.34084 0.34131 0.34195 0.34268 0.34484 0.34934 0.35350 0.35494 0.36609 0.59854 RFO step: Lambda=-6.49260806D-08. 1 2 0.00073199 0.00000048 0.00000054 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 A29 A30 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 D36 D37 3.91134 2.90433 2.94783 2.09226 2.08750 2.89283 2.08561 2.86286 2.09556 2.09280 2.08316 2.09321 2.08603 2.56335 2.08191 2.07063 2.07365 1.95990 1.90889 1.91151 1.91549 1.89724 1.86854 1.88335 1.88405 1.77564 2.01725 1.93938 1.94613 1.94379 1.90664 1.91802 1.90603 1.91691 1.87095 1.94309 1.91430 1.93663 1.88296 1.89332 1.89201 2.18626 2.01823 2.07868 2.12283 2.12241 2.03794 -3.01918 1.15369 -1.08656 1.13310 -0.97721 3.06572 -0.90960 -3.01992 1.02301 3.11111 -1.06519 0.98287 -1.04493 1.06195 3.11002 0.99334 3.10022 -1.13490 0.96903 3.05172 -1.14158 3.07896 -1.12153 0.96835 -0.96731 1.11539 -3.07792 -2.10467 1.02990 2.07128 -1.07734 0.02422 -3.12440 3.13832 -0.00222 0.00398 -3.13657 -0.00006 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00042 0.00005 -0.00004 0.00003 0.00007 0.00014 0.00002 0.00004 0.00000 -0.00001 0.00008 -0.00002 0.00005 0.00012 -0.00001 0.00002 -0.00001 0.00024 0.00005 -0.00008 0.00006 -0.00015 -0.00014 0.00009 -0.00004 0.00019 -0.00006 -0.00009 -0.00005 0.00002 0.00005 0.00004 -0.00005 -0.00005 -0.00001 0.00005 0.00020 0.00008 -0.00015 -0.00013 -0.00007 0.00002 0.00002 -0.00004 -0.00005 0.00001 0.00004 -0.00038 -0.00035 -0.00015 -0.00065 -0.00063 -0.00042 -0.00047 -0.00044 -0.00024 -0.00013 -0.00015 -0.00011 0.00014 0.00012 0.00016 -0.00008 -0.00010 -0.00006 -0.00015 -0.00017 -0.00007 -0.00010 -0.00012 -0.00003 -0.00033 -0.00035 -0.00025 -0.00020 -0.00001 -0.00024 -0.00005 -0.00018 0.00002 0.00024 0.00025 0.00004 0.00005 -0.00012 -0.00010 -0.00009 0.00001 0.00010 -0.00011 0.00000 -0.00002 0.00004 0.00004 0.00003 0.00005 0.00002 -0.00006 0.00005 0.00001 0.00002 0.00016 0.00002 -0.00007 -0.00001 0.00001 -0.00012 0.00010 0.00010 0.00016 0.00004 -0.00013 -0.00024 0.00001 0.00011 0.00007 -0.00012 -0.00003 -0.00005 -0.00005 0.00015 -0.00016 0.00007 -0.00004 0.00003 -0.00003 0.00008 -0.00005 -0.00012 -0.00001 0.00013 0.00071 0.00047 0.00089 0.00060 0.00036 0.00078 0.00077 0.00054 0.00095 -0.00018 -0.00025 -0.00020 -0.00005 -0.00012 -0.00008 -0.00020 -0.00026 -0.00022 0.00024 0.00040 0.00043 0.00047 0.00063 0.00066 0.00010 0.00026 0.00029 -0.00150 -0.00171 -0.00157 -0.00177 -0.00142 -0.00163 -0.00023 -0.00001 -0.00001 0.00020 -0.00054 -0.00005 -0.00013 0.00004 0.00017 0.00003 0.00002 0.00003 0.00004 0.00003 0.00011 0.00003 0.00007 0.00005 0.00004 0.00003 0.00001 0.00040 0.00006 -0.00016 0.00005 -0.00015 -0.00025 0.00019 0.00006 0.00035 -0.00002 -0.00022 -0.00028 0.00003 0.00016 0.00011 -0.00017 -0.00007 -0.00006 0.00001 0.00035 -0.00008 -0.00007 -0.00017 -0.00004 0.00000 0.00010 -0.00010 -0.00017 0.00000 0.00017 0.00033 0.00012 0.00074 -0.00005 -0.00027 0.00036 0.00030 0.00009 0.00071 -0.00031 -0.00040 -0.00031 0.00008 0.00000 0.00008 -0.00028 -0.00036 -0.00028 0.00009 0.00023 0.00035 0.00037 0.00051 0.00063 -0.00022 -0.00008 0.00004 -0.00170 -0.00171 -0.00181 -0.00182 -0.00160 -0.00161 0.00002 0.00024 0.00003 0.00025 3.91080 2.90428 2.94771 2.09229 2.08767 2.89286 2.08563 2.86289 2.09561 2.09283 2.08327 2.09324 2.08610 2.56340 2.08195 2.07066 2.07366 1.96030 1.90895 1.91136 1.91554 1.89709 1.86828 1.88354 1.88412 1.77600 2.01723 1.93916 1.94584 1.94382 1.90680 1.91812 1.90586 1.91683 1.87089 1.94310 1.91465 1.93655 1.88288 1.89315 1.89197 2.18625 2.01833 2.07858 2.12266 2.12241 2.03811 -3.01885 1.15381 -1.08582 1.13305 -0.97748 3.06607 -0.90930 -3.01983 1.02373 3.11080 -1.06559 0.98256 -1.04484 1.06195 3.11010 0.99306 3.09986 -1.13518 0.96911 3.05195 -1.14123 3.07933 -1.12102 0.96898 -0.96753 1.11530 -3.07788 -2.10637 1.02819 2.06947 -1.07917 0.02262 -3.12601 3.13834 -0.00199 0.00401 -3.13632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.003868 0.000732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.395421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 3 3 4 8 9 5 10 6 11 12 13 14 15 7 16 17 18 2.0698 1.5369 1.5599 1.1072 1.1047 1.5308 1.1037 1.515 1.1089 1.1075 1.1024 1.1077 1.1039 1.3565 1.1017 1.0957 1.0973 -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 = 0.0|-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 A25 A26 A27 A28 A29 A30 3 3 3 4 4 8 1 1 1 2 2 5 2 2 2 6 6 11 3 3 3 13 13 14 4 4 7 6 6 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 8 9 8 9 9 2 5 10 5 10 10 6 11 12 11 12 12 13 14 15 14 15 15 7 16 16 17 18 18 112.2939 109.3713 109.5217 109.7494 108.704 107.0593 107.9079 107.9483 101.7369 115.5798 111.1182 111.5049 111.3708 109.2424 109.8944 109.2072 109.8307 107.1973 111.3306 109.6814 110.9606 107.8855 108.4793 108.4041 125.2632 115.6359 119.0997 121.6291 121.6054 116.7655 -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 = 0.0|-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 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 D36 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 1 1 1 2 2 2 10 10 10 2 2 11 11 12 12 4 4 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 1 5 10 1 5 10 1 5 10 6 11 12 6 11 12 6 11 12 13 14 15 13 14 15 13 14 15 7 16 7 16 7 16 17 18 17 -172.9861 66.1016 -62.2555 64.9221 -55.9902 175.6527 -52.1163 -173.0285 58.6144 178.2535 -61.0311 56.3144 -59.8698 60.8455 178.1911 56.914 177.6293 -65.0251 55.521 174.8507 -65.408 176.4115 -64.2589 55.4825 -55.4227 63.9069 -176.3517 -120.5885 59.0089 118.6755 -61.7271 1.3875 -179.0151 179.8128 -0.1275 0.2282 -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|-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 0 0 0 0 151.96819999999997 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.874511 0.000000 1.961685 1.531023 0.000000 4.297784 1.534272 2.557442 0.000000 2.826802 2.526297 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2.536029 2.191438 1.103656 2.853397 2.190925 4.238221 5.035718 3.097354 2.516825 0.000000 4.764298 2.191636 2.822822 1.108923 2.857944 2.151787 3.244612 2.531161 3.094623 3.223909 0.000000 4.664172 2.198993 2.795249 1.107461 3.520106 2.158681 2.674724 3.111242 2.551059 2.627965 1.783924 0.000000 3.040623 3.543102 2.187758 4.187668 1.102362 5.626765 6.728360 3.817006 4.344815 2.524026 3.873826 4.351139 0.000000 3.939036 2.888859 2.170836 2.893247 1.107678 4.300144 5.388037 3.224223 3.898309 2.555201 2.282830 3.124423 1.786663 0.000000 3.134027 2.840645 2.184253 3.549297 1.103878 4.730638 6.007933 2.617746 3.813899 3.108038 3.123613 4.156058 1.790295 1.793761 0.000000 5.649812 2.857408 4.302634 2.225548 4.830556 1.101701 2.123041 2.659794 3.135005 4.858315 2.578870 3.121734 5.923837 4.645021 4.726321 0.000000 7.299738 4.516321 5.911561 3.546936 6.700494 2.144652 1.095732 4.753005 4.357314 6.074484 4.163414 3.767420 7.724904 6.372910 6.871509 2.467059 0.000000 6.612557 3.956838 5.046736 2.822420 5.910704 2.145750 1.097326 4.602755 3.800775 4.902724 3.561099 2.487235 6.808481 5.507997 6.368409 3.112405 1.867541 0.000000 3.9596179 0.5885499 0.5315246 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= 93 93 93 93 93 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2016 NPrTT= 9618 LenC2= 1979 LenP2D= 7225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 93 RedAO= T EigKep= 2.60D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 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= 93 93 93 93 93 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -248.069147716329 -248.122954205552 -0.053806489223 -248.246952210874 -0.123998005322 -248.248343072674 -0.001390861800 -248.250803892873 -0.002460820198 -248.251003163401 -0.000199270528 -248.251014939388 -0.000011775988 -248.251015674393 -0.000000735004 -248.251015693601 -0.000000019208 -248.251015694945 -0.000000001344 -248.251015695071 -0.000000000126 -248.251015695073 -0.000000000002 -248.251015695076 -0.000000000003 -248.251015695 13 2.383475816699e+02 -1.115053327943e+03 3.558704697981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10521473. IVT= 45649 IEndB= 45649 NGot= 939524096 MDV= 929923442 LenX= 929923442 LenY= 929914352 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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.20847269e-01 -6.58349672e-01 -1.05533406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017758335 0.019192320 0.004591400 -0.003677547 0.007508680 -0.000443713 0.016975535 -0.017879105 0.003069311 0.001986963 -0.000486348 0.002283394 -0.008404147 -0.006173314 -0.001884271 -0.007843805 -0.003221555 -0.001464372 0.012184500 0.004353051 -0.003181264 -0.002529302 -0.000320161 0.005615684 0.002201587 0.004566530 -0.002019863 -0.000146912 0.001428681 -0.005735605 -0.004711113 -0.007751444 0.002324235 0.002836205 -0.000638324 -0.006468887 -0.004924961 -0.001276636 -0.001593241 0.006277318 -0.004056951 -0.002866143 0.000689136 0.001349840 0.005681446 -0.002384291 0.000502353 0.009514413 0.007842936 0.002897056 0.000890805 0.001386233 0.000005327 -0.008313330 0.019192320 0.006626869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -248.256690921840 -248.256707411076 -0.000016489236 -248.256707439679 -0.000000028603 -248.256707458756 -0.000000019077 -248.256707466488 -0.000000007732 -248.256707467731 -0.000000001243 -248.256707467741 -0.000000000010 -248.256707467742 -0.000000000001 -248.256707468 8 2.379711984720e+02 -1.105431858692e+03 3.512766649922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10520351. IVT= 45649 IEndB= 45649 NGot= 939524096 MDV= 929923442 LenX= 929923442 LenY= 929914352 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= 4371 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 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 -9.964414 -9.912917 -9.911867 -9.911095 -9.903453 -9.897535 -0.765945 -0.725710 -0.683564 -0.652296 -0.591617 -0.524228 -0.504473 -0.437055 -0.419634 -0.404990 -0.384873 -0.370399 -0.360310 -0.335918 -0.325005 -0.303713 -0.303107 -0.297489 -0.237932 -0.235006 -0.227833 -0.055775 -0.027498 0.037731 0.044651 0.053964 0.091803 0.099258 0.104585 0.116601 0.125537 0.135185 0.147853 0.158020 0.168250 0.171297 0.182992 0.196476 0.201625 0.226023 0.231054 0.263076 0.273392 0.285534 0.290536 0.307113 0.316053 0.323397 0.326359 0.350281 0.359534 0.398497 0.420013 0.420799 0.440374 0.453685 0.462268 0.470548 0.475792 0.501806 0.539618 0.582513 0.666627 0.686990 0.832186 0.878463 0.902906 0.970642 0.986680 1.020696 1.039717 1.046717 1.071498 1.123870 1.156202 1.170647 1.209370 1.230733 1.319961 1.391919 6.623137 22.392102 22.481491 22.588715 22.622173 22.651280 22.683617 15.960663 15.957373 15.957589 15.957539 15.956648 15.957014 1.120959 1.240504 1.067731 1.430877 1.407334 1.254998 1.240173 0.923095 0.972487 1.077514 1.002268 1.107666 1.145679 1.166106 1.126550 1.109544 1.160343 1.091980 0.827121 0.725528 1.040319 1.340508 1.316436 0.327879 0.331179 0.470089 0.991110 0.831080 1.086670 1.055829 0.979014 1.147924 0.998027 1.067033 1.183345 1.144855 1.119245 1.083305 1.132788 1.409222 1.056172 1.339537 1.435591 1.182672 1.353611 1.365800 1.402701 1.534842 1.277990 1.574807 1.596092 1.572854 1.612698 2.556159 1.581739 2.055209 1.185407 1.230125 1.746592 1.691460 1.622524 2.944731 1.633396 2.262096 2.929419 2.961295 3.100256 3.009618 3.064761 2.861387 2.558158 2.621731 2.546724 2.628990 2.571119 2.618519 2.606021 2.664441 2.788450 2.755325 3.150072 57.395190 57.408370 57.406771 57.376361 57.381962 57.393209 2.379711984720D+02 PT355.100S 2017-07-12T16:23:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C H H H H H H H H H H H -0.012682 -0.314479 -0.481547 -0.479829 -0.666528 -0.045825 -0.600797 0.227257 0.246214 0.294971 0.224534 0.211236 0.246368 0.233570 0.239427 0.229182 0.222248 0.226679 0.00000 -9.89753 -0.76594 -0.72571 -0.68356 -0.65230 -0.59162 -0.52423 -0.50447 -0.43705 -0.41963 -0.40499 -0.38487 -0.37040 -0.36031 -0.33592 -0.32501 -0.30371 -0.30311 -0.29749 -0.23793 -0.23501 -0.22783 -0.05577 -0.02750 0.03773 0.04465 0.05396 0.09180 0.09926 0.10459 0.11660 0.12554 0.13518 0.14785 0.15802 0.16825 0.17130 0.18299 0.19648 0.20163 0.22602 0.23105 0.26308 0.27339 0.28553 0.29054 0.30711 0.31605 0.32340 0.32636 0.35028 0.35953 0.39850 0.42001 0.42080 0.44037 0.45368 0.46227 0.47055 0.47579 0.50181 0.53962 0.58251 0.66663 0.68699 0.83219 0.87846 0.90291 0.97064 0.98668 1.02070 1.03972 1.04672 1.07150 1.12387 1.15620 1.17065 1.20937 1.23073 1.31996 1.39192 6.62314 22.39210 22.48149 22.58872 22.62217 22.65128 22.68362 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 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 -9.96441 -9.91292 -9.91187 -9.91110 -9.90345 -9.89753 -0.76594 -0.72571 -0.68356 -0.65230 -0.59162 -0.52423 -0.50447 -0.43705 -0.41963 -0.40499 -0.38487 -0.37040 -0.36031 -0.33592 -0.32501 -0.30371 -0.30311 -0.29749 -0.23793 -0.23501 -0.22783 -0.05577 -0.02750 0.03773 0.04465 0.05396 0.09180 0.09926 0.10459 0.11660 0.12554 0.13518 0.14785 0.15802 0.16825 0.17130 0.18299 0.19648 0.20163 0.22602 0.23105 0.26308 0.27339 0.28553 0.29054 0.30711 0.31605 0.32340 0.32636 0.35028 0.35953 0.39850 0.42001 0.42080 0.44037 0.45368 0.46227 0.47055 0.47579 0.50181 0.53962 0.58251 0.66663 0.68699 0.83219 0.87846 0.90291 0.97064 0.98668 1.02070 1.03972 1.04672 1.07150 1.12387 1.15620 1.17065 1.20937 1.23073 1.31996 1.39192 6.62314 22.39210 22.48149 22.58872 22.62217 22.65128 22.68362 0.00008 -0.00022 -0.00025 -0.00019 -0.00028 -0.00013 0.27591 0.27810 0.42260 -0.11250 0.12245 -0.10182 -0.04291 -0.01200 -0.06798 0.05878 0.06334 -0.03826 -0.01139 -0.01301 -0.01831 -0.01247 0.01544 0.04206 -0.00178 0.00074 -0.00474 -0.16284 -0.03563 0.01070 0.00129 -0.00092 0.07994 0.02014 -0.00193 0.02392 -0.02501 0.00163 0.00271 0.02685 0.01602 0.01097 -0.01324 0.04119 0.01337 -0.02138 -0.00413 -0.02294 -0.04161 0.04869 -0.00484 -0.01153 -0.00801 -0.03125 0.05787 0.06596 0.06035 -0.11179 -0.10569 -0.03012 -0.01231 -0.01460 -0.04418 0.02919 -0.00438 0.02845 -0.01447 -0.02865 0.04951 0.11779 0.01644 -0.02801 0.02273 0.01557 -0.00248 -0.01180 0.01372 0.03379 0.03787 -0.01996 0.01849 -0.01692 0.00813 -0.01760 0.03699 -0.04166 -2.22640 0.03957 0.01154 0.00844 0.03185 -0.00641 -0.00338 0.00142 0.00095 0.00082 0.00016 0.00075 0.00051 0.15045 0.17392 0.28788 -0.08167 0.09781 -0.09872 -0.04356 -0.01023 -0.08086 0.07001 0.07177 -0.04922 -0.01012 -0.02094 -0.02958 -0.02018 0.03606 0.06781 0.00382 0.00963 -0.01135 -0.42696 -0.10556 0.07540 0.02041 -0.13099 0.20047 0.06190 -0.08020 0.11595 -0.04295 -0.04711 -0.09884 -0.10974 0.19232 0.10137 -0.10109 0.03447 -0.07782 -0.12156 -0.11925 -0.08189 0.09017 -0.13343 0.03759 0.05401 -0.19250 -0.23450 0.15776 0.29400 0.26608 -0.64684 -0.64499 0.10027 0.06749 0.10804 0.05965 0.08819 -0.15580 0.09920 0.25791 -0.21831 0.85387 0.37126 -0.10756 -0.06364 0.10388 -0.03727 0.02009 -0.12820 0.23917 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-0.25150 0.91945 -0.04324 -0.23341 -0.15727 -3.81136 -2.52158 0.00539 -0.12204 0.05559 -0.04615 -0.04463 0.06493 0.06267 -0.00012 -0.00026 0.00001 -0.00002 -0.00001 -0.00043 0.00786 -0.03666 0.04298 0.05970 -0.07600 -0.03075 -0.09707 -0.08426 -0.12176 -0.07428 -0.11740 -0.01020 -0.03644 0.10799 0.06679 0.01277 -0.10777 0.09795 -0.00968 0.00023 0.00653 -0.01113 -0.00330 -0.00073 0.00111 0.00938 0.01955 -0.02983 -0.02945 -0.03816 0.02888 0.02018 0.00027 -0.06667 -0.05460 -0.02390 -0.07805 0.02121 -0.02631 0.03473 0.09355 -0.00789 -0.01404 -0.07284 0.00741 -0.10335 0.13460 -0.00868 0.01596 -0.02116 -0.01836 -0.01151 -0.01293 0.01881 -0.01761 -0.00779 -0.03037 -0.00347 0.03933 0.01163 0.11257 -0.07476 -0.11584 0.13002 0.08128 -0.00726 0.17727 0.27592 0.13049 0.49847 0.62680 0.10203 0.29606 0.12263 -0.61890 -0.64469 0.07016 -0.11280 -0.74738 -0.23741 0.03397 0.02242 -0.00784 -0.00911 -0.00461 0.00444 -0.00401 0.00094 0.00074 -0.00085 0.00010 0.00017 0.00266 -0.00237 -0.01358 0.01234 0.01253 -0.01033 -0.00985 -0.04698 -0.03423 -0.05648 -0.04880 -0.07122 0.00354 -0.03627 0.10168 0.03408 0.03376 -0.07032 0.09439 -0.01347 0.00496 0.01135 -0.03217 -0.00221 -0.01011 0.06796 0.13172 0.47474 -0.31572 -0.17599 -0.58949 0.45755 -0.01726 -0.01144 -0.96174 -0.40663 -0.01393 -0.74649 0.15021 -0.26981 0.28469 0.73311 -0.16658 -0.11651 -0.92050 0.22649 -0.58713 0.73042 0.73389 0.39267 0.86904 -0.05275 0.25226 -0.14719 -0.40040 -0.68517 -0.08803 0.26828 0.13548 0.03906 0.52833 2.71917 0.84965 -1.29272 0.51117 -0.58270 -0.06107 -0.52721 -0.07674 -0.00761 -1.03665 -1.04672 -0.11231 -0.42610 -0.37783 1.88019 1.44017 -0.91393 -0.07302 2.15174 1.12263 -0.13962 -0.08379 0.02171 0.07704 0.04066 -0.04436 0.03150 -0.00006 -0.00019 -0.00020 -0.00003 0.00000 -0.00033 0.00926 -0.04069 0.04271 0.05495 -0.06240 -0.01780 -0.14000 0.01679 0.05839 -0.09568 0.11134 0.06289 -0.09939 -0.05089 -0.11794 0.01742 0.10787 -0.07206 0.00371 -0.00165 -0.00355 0.00719 0.00333 0.00020 -0.00457 -0.01500 0.01995 0.04566 0.01370 -0.07192 0.01974 -0.02588 -0.00263 -0.00711 0.06830 0.05299 0.02028 -0.04739 -0.03094 0.05022 0.11025 -0.01238 0.02500 0.08198 -0.02187 -0.08387 -0.01989 -0.05541 -0.08967 -0.05961 0.01979 -0.02084 0.00235 0.02754 -0.05740 -0.05903 -0.04885 0.01709 0.01848 0.01161 -0.02748 -0.13193 -0.05813 0.02943 0.15856 0.11380 0.20990 0.03970 0.09356 0.26316 0.50584 0.04939 0.16236 0.46566 0.80596 0.04316 -0.88086 -0.32566 0.16499 0.39872 0.02720 0.02055 -0.00658 0.00036 -0.00090 -0.00233 -0.00718 -0.00027 -0.00076 0.00184 0.00032 -0.00005 0.00112 0.00125 -0.00143 0.00776 0.02017 -0.03063 -0.00699 -0.06393 -0.00173 0.01654 -0.04629 0.05759 0.03327 -0.05981 -0.03772 -0.08939 0.02144 0.09606 -0.07035 0.00714 0.00164 -0.00487 0.03143 0.00331 -0.05210 -0.06035 -0.04206 0.19380 0.13013 -0.06869 -0.76836 0.15045 -0.19608 0.21670 -0.34483 0.60849 0.57819 -0.09050 -0.41687 -0.46300 0.65115 1.10301 -0.00892 0.15214 1.04804 -0.29675 -0.66097 -0.12223 -0.98425 -0.83831 -1.14676 0.21234 -0.46479 0.16827 0.52586 0.22519 -0.11644 -0.10083 -0.15155 -0.10009 -0.64649 -2.57056 -1.15545 0.67831 -0.33110 -0.68541 -0.41082 -0.67544 0.08111 -0.34105 -0.33497 -0.85075 -0.25352 -0.31176 -0.86828 -1.84070 -0.16545 2.11883 0.67483 -1.51457 -1.71127 -0.06777 -0.03482 0.00630 -0.04506 -0.01597 0.02829 0.08626 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|18 H 1S|2S 1.21370 0.76726 1.14950 1.16724 1.33407 0.38759 0.39998 0.54825 0.03081 0.03236 0.03465 1.17432 0.81421 0.72838 0.61262 0.83180 0.90588 0.91645 0.00151 0.16514 0.16454 1.17460 0.81403 0.73172 0.74056 0.78087 0.78987 0.93402 0.10383 0.10173 0.25222 1.17428 0.81422 0.72695 0.65514 0.85880 0.89474 0.91481 0.08706 0.16717 0.17869 1.17424 0.81436 0.72731 0.68269 0.92743 0.85982 0.92578 0.21267 0.11528 0.21101 1.17451 0.81415 0.76239 0.44248 0.88269 0.75668 0.92363 0.00643 0.19494 0.06995 1.17446 0.81429 0.75531 0.58694 0.90817 0.77274 0.92624 0.17078 0.27691 0.20113 0.51118 0.26601 0.51113 0.24288 0.51361 0.20271 0.51148 0.27467 0.51233 0.28006 0.50846 0.24455 0.50818 0.26704 0.50787 0.25253 0.51496 0.26743 0.51282 0.26797 0.51272 0.26841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C H H H H H H H H H H H -0.065402 -0.314864 -0.423438 -0.471873 -0.650578 -0.027848 -0.586982 0.222809 0.245986 0.283677 0.213844 0.207614 0.246994 0.224780 0.239597 0.217608 0.219207 0.218869 0.00000 7.13783203e-01 -7.77749802e-01 -8.85478928e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8143 -1.9768 -0.2251 2.6926 -61.2659 -56.1237 -51.7467 5.7848 0.3211 0.3930 -4.8872 0.2551 4.6321 5.7848 0.3211 0.3930 106.8019 -35.5850 0.3675 24.1779 -13.8834 0.9920 31.7057 -11.3821 1.0618 -0.7523 -1899.7271 -374.1044 -117.3081 139.8980 3.3540 81.0557 3.8181 3.2706 1.4548 -382.2505 -326.7510 -86.9025 10.1759 0.1926 33.0618 0 -248.2567075 5.825E-9 3.636E-5 -3.6335076,0.18966,3.4438475,4.3008706,0.2386949,0.2921877 C01 [X(C6H11Br1)] 0.7137832 -0.7777498 -0.0885479 @ 0.000042731 -0.000031701 -0.000001588 0.000017942 -0.000134759 -0.000029221 -0.000093284 0.000123276 0.000062008 -0.000038080 0.000060079 0.000021946 0.000043252 0.000002945 -0.000038560 -0.000016057 -0.000018577 -0.000006203 0.000035673 -0.000017029 -0.000031429 0.000005621 0.000019005 0.000015579 0.000008041 0.000047314 -0.000006781 0.000019206 -0.000026197 -0.000008299 0.000018231 -0.000025015 -0.000004374 0.000005566 -0.000000847 -0.000018937 -0.000032034 -0.000001823 0.000003521 -0.000006673 -0.000018339 0.000006658 -0.000008422 0.000009585 0.000027753 0.000005151 0.000021408 0.000014407 0.000005776 -0.000003911 0.000013367 -0.000012639 -0.000005415 -0.000019847 151.96819999999997 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000138294 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 151.96819999999997 0 1 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27373.inp" -scrdir="/scratch/" chk=000138294-Freq.chk nprocshared=4 mem=7GB #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 000138294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 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 1.0078250 1.0078250 3 0 0 0 0 0 0 1 1 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 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| 0.000147 0.000048 0.100226 0.029943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.355229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.9272828344 93 207 93 27 27 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.96819999999997 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.932984 0.000000 2.069792 1.536904 0.000000 4.387567 1.559926 2.571854 0.000000 2.929206 2.595602 1.530822 3.187015 0.000000 5.452945 2.539843 3.909744 1.514960 4.578854 0.000000 6.444506 3.631999 4.937426 2.551064 5.734711 1.356464 0.000000 3.111374 1.107174 2.171802 2.196909 2.822037 2.789448 4.037125 0.000000 2.984767 1.104658 2.171866 2.181471 3.526188 2.748769 3.549675 1.778677 0.000000 2.536030 2.191438 1.103656 2.853397 2.190925 4.238221 5.035719 3.097354 2.516825 0.000000 4.764298 2.191636 2.822822 1.108924 2.857944 2.151788 3.244612 2.531160 3.094624 3.223909 0.000000 4.664172 2.198993 2.795249 1.107461 3.520106 2.158681 2.674724 3.111241 2.551060 2.627965 1.783924 0.000000 3.040624 3.543103 2.187759 4.187668 1.102362 5.626766 6.728360 3.817007 4.344816 2.524026 3.873826 4.351139 0.000000 3.939037 2.888860 2.170836 2.893247 1.107679 4.300144 5.388037 3.224223 3.898310 2.555201 2.282830 3.124422 1.786664 0.000000 3.134028 2.840645 2.184253 3.549296 1.103878 4.730638 6.007933 2.617746 3.813900 3.108038 3.123612 4.156057 1.790295 1.793761 0.000000 5.649812 2.857408 4.302634 2.225547 4.830555 1.101700 2.123040 2.659794 3.135005 4.858315 2.578870 3.121734 5.923836 4.645021 4.726321 0.000000 7.299739 4.516321 5.911561 3.546936 6.700494 2.144652 1.095732 4.753005 4.357314 6.074484 4.163415 3.767421 7.724904 6.372910 6.871509 2.467059 0.000000 6.612558 3.956838 5.046736 2.822420 5.910703 2.145750 1.097326 4.602754 3.800775 4.902725 3.561100 2.487235 6.808481 5.507996 6.368408 3.112405 1.867540 0.000000 C6H11Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.96819999999997 AuxInfo=1/0/N:7,5,6,4,2,3,1/CRV:1.3,3.3/rA:18BrCCCCC3C3HHHHHHHHHHH/rB:;s1s2;s2;s3;s4;s6;s2;s2;s3;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 3.9596178 0.5885498 0.5315245 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= 2016 NPrTT= 9618 LenC2= 1979 LenP2D= 7225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 93 RedAO= T EigKep= 2.60D-03 NBF= 93 NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 93 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= 93 93 93 93 93 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -248.091566999856 -248.138704371590 -0.047137371734 -248.251482182241 -0.112777810651 -248.253294441496 -0.001812259255 -248.256392054811 -0.003097613315 -248.256560566363 -0.000168511552 -248.256578969288 -0.000018402925 -248.256580030202 -0.000001060914 -248.256580069480 -0.000000039278 -248.256580072213 -0.000000002733 -248.256580072343 -0.000000000131 -248.256580072353 -0.000000000010 -248.256580072360 -0.000000000007 -248.256580072 13 2.379714452271e+02 -1.105432116880e+03 3.512768087459e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10520507. IVT= 45805 IEndB= 45805 NGot= 939524096 MDV= 929923286 LenX= 929923286 LenY= 929914196 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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523819 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10515381. 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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 3.13D-15 1.75D-09 XBig12= 1.44D+02 6.20D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.13D-15 1.75D-09 XBig12= 2.22D+01 9.83D-01. 54 vectors produced by pass 2 Test12= 3.13D-15 1.75D-09 XBig12= 9.29D-02 4.15D-02. 54 vectors produced by pass 3 Test12= 3.13D-15 1.75D-09 XBig12= 1.46D-05 6.00D-04. 20 vectors produced by pass 4 Test12= 3.13D-15 1.75D-09 XBig12= 7.37D-10 3.33D-06. 2 vectors produced by pass 5 Test12= 3.13D-15 1.75D-09 XBig12= 1.06D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 239 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.307 -1.059 70.717 7.747 -0.223 60.394 170.618 -8.386 113.108 22.689 1.589 103.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT338.100S 2017-07-12T16:25:24.000+02:00 -9.96440 -9.91292 -9.91186 -9.91108 -9.90345 -9.89754 -0.76594 -0.72571 -0.68356 -0.65230 -0.59162 -0.52423 -0.50447 -0.43705 -0.41963 -0.40499 -0.38487 -0.37040 -0.36031 -0.33592 -0.32501 -0.30371 -0.30311 -0.29748 -0.23791 -0.23498 -0.22783 -0.05577 -0.02750 0.03774 0.04463 0.05397 0.09179 0.09926 0.10459 0.11660 0.12554 0.13519 0.14786 0.15803 0.16825 0.17131 0.18299 0.19647 0.20163 0.22602 0.23106 0.26308 0.27339 0.28554 0.29049 0.30712 0.31605 0.32343 0.32637 0.35029 0.35952 0.39849 0.41999 0.42080 0.44038 0.45366 0.46217 0.47047 0.47577 0.50172 0.53965 0.58251 0.66665 0.68701 0.83221 0.87846 0.90292 0.97065 0.98667 1.02070 1.03971 1.04671 1.07149 1.12388 1.15619 1.17064 1.20936 1.23073 1.31997 1.39193 6.62321 22.39210 22.48149 22.58872 22.62218 22.65128 22.68361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br C C C C C C H H H H H H H H H H H -0.065444 -0.314537 -0.423401 -0.471882 -0.650594 -0.027778 -0.587044 0.222712 0.245919 0.283653 0.213815 0.207558 0.247002 0.224767 0.239574 0.217583 0.219209 0.218887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br C C C C C C -0.065444 0.154094 -0.139748 -0.050509 0.060750 0.189806 -0.148948 0.00000 -8.37611277e-01 6.41955034e-01 -9.21238076e-02 1.14307205e+02 -1.05900708e+00 7.07168101e+01 7.74677643e+00 -2.23159882e-01 6.03940615e+01 -27.4070 -13.8938 -11.8097 0.0005 0.0005 0.0006 49.4984 61.3012 100.4139 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 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 49.3643 61.2783 100.3769 138.2168 225.8425 240.9809 280.8297 311.0918 398.1535 433.1415 577.5086 634.0341 770.2829 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