Gaussian 09 GINC-KIMIK2062 CBGUSER 000015243 EM64L-G09RevD.01 22-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 344.05453839999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19189.inp" -scrdir="/scratch/" chk=000015243.chk nprocshared=4 mem=3GB #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 000015243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 15 16 17 18 19 20 15 15 16 16 17 17 18 18 19 19 20 20 21 23 21 16 17 18 19 20 21 22 1.364 1.3639 1.3655 1.3605 1.3611 1.3652 1.3561 1.3627 1.359 1.3643 1.3544 1.3582 1.3559 0.9811 1.2237 1.5225 1.5232 1.5205 1.5221 1.5106 1.5068 1.0919 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 21 1 1 1 2 2 16 3 3 3 4 4 15 5 5 5 6 6 15 7 7 7 8 8 16 9 9 9 10 10 17 11 11 11 12 12 18 13 13 14 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 23 2 16 17 16 17 17 4 15 18 15 18 18 6 15 19 15 19 19 8 16 20 16 20 20 10 17 21 17 21 21 12 18 22 18 22 22 14 19 19 111.9234 105.2705 108.3474 107.5178 107.5401 108.4373 118.9261 105.4862 107.3155 107.9053 109.0629 108.1364 118.2193 105.3948 108.9446 108.1096 107.4754 108.057 118.1435 106.0564 110.0257 108.9343 107.7978 108.0969 115.4947 105.4859 109.6371 110.6012 107.7083 110.173 112.9296 106.7084 110.2915 109.6366 109.03 107.4435 113.4681 123.4604 112.3475 124.1889 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|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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 3 3 3 4 4 4 15 15 15 5 5 5 6 6 6 15 15 15 7 7 7 8 8 8 16 16 16 9 9 10 10 17 17 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 19 3 4 18 3 4 18 3 4 18 5 6 19 5 6 19 5 6 19 7 8 20 7 8 20 7 8 20 9 10 21 9 10 21 9 10 21 11 12 22 11 12 22 11 12 22 13 14 13 14 13 14 -0.196 -179.5702 59.1273 172.9333 -63.0662 -54.1906 59.6153 -176.3841 -177.8073 -64.0014 59.9992 59.6779 -54.0452 -176.5209 173.0285 59.3055 -63.1702 -63.7967 -177.5198 60.0045 174.288 59.0623 -61.9029 60.6411 -54.5845 -175.5497 -63.8177 -179.0434 59.9915 60.3908 -53.9096 -175.7895 173.9936 59.6932 -62.1867 -63.8252 -178.1256 59.9945 -172.565 -55.7076 63.9909 -57.7477 59.1098 178.8082 63.0554 179.9129 -60.3886 -147.349 33.2822 -31.1183 149.5129 89.3638 -90.0051 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|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-06 125 138 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 23 23 23 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= 8515 NPrTT= 46200 LenC2= 7385 LenP2D= 24470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.98D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00477 0.00562 0.00589 0.00759 0.01498 0.02260 0.03789 0.04347 0.04609 0.04956 0.05388 0.05812 0.06024 0.06986 0.07061 0.07515 0.08006 0.08373 0.08660 0.14149 0.14531 0.14742 0.15319 0.15460 0.15723 0.15955 0.18880 0.20075 0.20332 0.20540 0.21093 0.21862 0.23205 0.23510 0.23991 0.24630 0.25033 0.25861 0.28610 0.29494 0.29931 0.30065 0.30519 0.31117 0.34385 0.35937 0.37160 0.41718 0.50729 0.50872 0.51248 0.51908 0.52104 0.52441 0.52607 0.52771 0.53013 0.53181 0.53795 0.53832 0.56693 0.93286 RFO step: Lambda=-8.15153733D-07. 1 2 3 0.00260512 0.00000392 0.00000000 0.00000277 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.68481 2.67980 2.67298 2.67221 2.69002 2.66545 2.68384 2.66692 2.66202 2.68412 2.68043 2.67432 2.60382 1.88127 2.33771 2.98153 2.97672 2.98063 2.97786 2.94624 2.95049 2.08274 1.94240 1.88277 1.86171 1.85309 1.86143 1.86296 2.13082 1.87582 1.84233 1.87983 1.88063 1.88843 2.08723 1.86722 1.87332 1.89362 1.85361 1.88753 2.07850 1.87618 1.88910 1.87866 1.85446 1.91123 2.04782 1.87295 1.88971 1.89876 1.85494 1.90053 2.04025 1.88611 1.90750 1.91330 1.87797 1.89873 1.97784 2.21628 1.89979 2.16681 0.01112 3.12697 1.02740 3.02774 -1.09159 -0.98123 1.01911 -3.10022 -3.12529 -1.12495 1.03891 1.07209 -0.92045 -3.05320 3.07740 1.08485 -1.04790 -1.06244 -3.05498 1.09545 2.89766 0.88702 -1.25679 0.87481 -1.13583 3.00355 -1.28528 2.98727 0.84345 0.89319 -1.11424 3.04380 2.91267 0.90524 -1.21990 -1.25473 3.02102 0.89587 -3.13635 -1.09236 1.00751 -1.10177 0.94222 3.04209 1.01272 3.05671 -1.12661 -2.99247 0.12428 -0.95639 2.16035 1.14476 -2.02168 0.00007 0.00004 0.00006 -0.00005 0.00011 -0.00003 -0.00022 0.00016 -0.00007 0.00025 -0.00005 0.00016 -0.00005 0.00002 0.00001 -0.00005 -0.00009 0.00002 -0.00011 0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00010 0.00004 0.00008 0.00005 -0.00022 -0.00002 0.00004 0.00004 -0.00002 0.00000 -0.00004 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00012 0.00001 0.00001 -0.00012 0.00018 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00006 0.00001 0.00007 -0.00008 -0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 -0.00007 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00005 0.00008 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00008 -0.00008 0.00000 -0.00007 -0.00011 0.00010 -0.00004 -0.00001 0.00003 -0.00007 -0.00007 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00007 -0.00007 -0.00010 -0.00008 -0.00003 -0.00006 -0.00004 -0.00006 -0.00006 -0.00023 0.00021 0.00004 0.00008 -0.00012 0.00003 -0.00002 0.00019 0.00009 -0.00018 0.00014 -0.00013 -0.00008 -0.00011 -0.00022 0.00039 0.00005 -0.00006 -0.00012 0.00007 -0.00004 0.00010 -0.00008 0.00009 0.00002 -0.00009 0.00022 -0.00016 -0.00004 -0.00010 0.00003 -0.00006 0.00004 0.00013 -0.00003 0.00017 -0.00012 -0.00030 0.00034 -0.00148 -0.00152 -0.00137 -0.00149 -0.00152 -0.00137 -0.00179 -0.00183 -0.00168 0.00062 0.00057 0.00069 0.00046 0.00041 0.00053 0.00085 0.00080 0.00092 0.00050 0.00044 0.00037 0.00061 0.00055 0.00048 0.00040 0.00034 0.00027 0.00033 0.00043 0.00031 0.00034 0.00043 0.00032 0.00028 0.00038 0.00027 -0.00019 -0.00032 -0.00023 -0.00021 -0.00035 -0.00026 -0.00008 -0.00022 -0.00013 0.00201 0.00262 0.00204 0.00265 0.00198 0.00259 0.00004 0.00024 0.00017 -0.00008 0.00027 -0.00017 -0.00081 0.00052 -0.00041 0.00089 -0.00025 0.00042 -0.00017 0.00006 0.00004 -0.00010 -0.00023 -0.00015 -0.00038 0.00032 -0.00015 -0.00006 -0.00014 0.00004 0.00004 0.00004 0.00005 -0.00010 -0.00006 0.00005 0.00005 0.00030 -0.00030 -0.00023 0.00013 -0.00005 -0.00018 -0.00026 0.00035 0.00016 -0.00002 -0.00008 0.00011 0.00056 -0.00006 -0.00067 0.00012 -0.00021 0.00032 -0.00007 -0.00031 0.00003 0.00020 -0.00001 0.00009 0.00020 -0.00027 -0.00043 0.00038 0.00007 0.00044 -0.00050 -0.00030 0.00036 -0.00025 -0.00031 -0.00079 -0.00034 -0.00039 -0.00088 -0.00020 -0.00026 -0.00074 -0.00015 -0.00018 -0.00068 -0.00014 -0.00017 -0.00066 -0.00020 -0.00023 -0.00073 0.00030 0.00037 0.00122 0.00020 0.00027 0.00112 0.00072 0.00079 0.00164 0.00083 0.00107 0.00114 0.00072 0.00097 0.00103 0.00132 0.00156 0.00163 0.00177 0.00166 0.00117 0.00162 0.00151 0.00103 0.00108 0.00097 0.00048 0.00116 0.00181 0.00089 0.00154 0.00065 0.00129 0.00012 0.00016 0.00016 -0.00015 0.00016 -0.00007 -0.00085 0.00052 -0.00038 0.00083 -0.00032 0.00043 -0.00018 0.00008 0.00003 -0.00014 -0.00030 -0.00023 -0.00048 0.00024 -0.00018 -0.00013 -0.00018 -0.00002 -0.00002 -0.00018 0.00026 -0.00007 0.00002 -0.00008 0.00009 0.00028 -0.00011 -0.00015 -0.00004 0.00009 -0.00031 -0.00034 0.00024 -0.00006 0.00036 -0.00003 0.00005 0.00044 0.00001 -0.00071 0.00022 -0.00029 0.00042 -0.00006 -0.00040 0.00025 0.00004 -0.00005 -0.00002 0.00023 -0.00033 -0.00039 0.00051 0.00004 0.00061 -0.00062 -0.00060 0.00069 -0.00174 -0.00183 -0.00216 -0.00182 -0.00192 -0.00225 -0.00199 -0.00209 -0.00242 0.00047 0.00039 0.00001 0.00032 0.00024 -0.00013 0.00065 0.00057 0.00019 0.00080 0.00081 0.00158 0.00081 0.00082 0.00160 0.00113 0.00113 0.00191 0.00116 0.00150 0.00145 0.00106 0.00140 0.00136 0.00160 0.00194 0.00190 0.00158 0.00133 0.00094 0.00141 0.00116 0.00077 0.00100 0.00075 0.00036 0.00317 0.00443 0.00293 0.00419 0.00263 0.00389 2.68494 2.67996 2.67315 2.67206 2.69018 2.66537 2.68299 2.66744 2.66164 2.68495 2.68011 2.67475 2.60363 1.88135 2.33773 2.98138 2.97643 2.98041 2.97738 2.94647 2.95030 2.08261 1.94223 1.88274 1.86169 1.85291 1.86170 1.86289 2.13085 1.87574 1.84242 1.88011 1.88052 1.88829 2.08719 1.86732 1.87301 1.89328 1.85385 1.88747 2.07886 1.87615 1.88915 1.87910 1.85447 1.91052 2.04804 1.87266 1.89013 1.89870 1.85454 1.90079 2.04029 1.88607 1.90748 1.91353 1.87765 1.89834 1.97835 2.21632 1.90040 2.16619 0.01052 3.12766 1.02566 3.02591 -1.09375 -0.98306 1.01719 -3.10246 -3.12728 -1.12704 1.03649 1.07256 -0.92006 -3.05319 3.07772 1.08510 -1.04803 -1.06179 -3.05442 1.09564 2.89846 0.88783 -1.25521 0.87563 -1.13500 3.00515 -1.28415 2.98840 0.84537 0.89435 -1.11275 3.04525 2.91373 0.90664 -1.21855 -1.25313 3.02296 0.89777 -3.13477 -1.09102 1.00845 -1.10036 0.94339 3.04286 1.01372 3.05747 -1.12625 -2.98930 0.12870 -0.95346 2.16454 1.14740 -2.01779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000061 0.008667 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104142e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 15 15 16 17 18 19 20 15 15 16 16 17 17 18 18 19 19 20 20 21 23 21 16 17 18 19 20 21 22 1.4207 1.4181 1.4145 1.4141 1.4235 1.4105 1.4202 1.4113 1.4087 1.4204 1.4184 1.4152 1.3779 0.9955 1.2371 1.5778 1.5752 1.5773 1.5758 1.5591 1.5613 1.1021 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 21 1 1 1 2 2 16 3 3 3 4 4 15 5 5 5 6 6 15 7 7 7 8 8 16 9 9 9 10 10 17 11 11 11 12 12 18 13 13 14 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 23 2 16 17 16 17 17 4 15 18 15 18 18 6 15 19 15 19 19 8 16 20 16 20 20 10 17 21 17 21 21 12 18 22 18 22 22 14 19 19 111.2916 107.8746 106.6681 106.1744 106.6523 106.7398 122.0872 107.4765 105.5578 107.7062 107.7521 108.1992 119.5894 106.9839 107.3336 108.4963 106.2039 108.1474 119.0892 107.4972 108.2374 107.6391 106.2526 109.5057 117.3312 107.3121 108.2724 108.791 106.2801 108.8926 116.8976 108.0663 109.2915 109.6242 107.6 108.7893 113.3219 126.9835 108.8499 124.1492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 23 23 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 3 3 3 4 4 4 15 15 15 5 5 5 6 6 6 15 15 15 7 7 7 8 8 8 16 16 16 9 9 10 10 17 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 21 21 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 14 19 3 4 18 3 4 18 3 4 18 5 6 19 5 6 19 5 6 19 7 8 20 7 8 20 7 8 20 9 10 21 9 10 21 9 10 21 11 12 22 11 12 22 11 12 22 13 14 13 14 13 0.6372 179.1622 58.8656 173.4765 -62.5433 -56.2204 58.3905 -177.6293 -179.0659 -64.455 59.5252 61.4265 -52.7379 -174.9354 176.3219 62.1575 -60.04 -60.8733 -175.0377 62.7648 166.0237 50.8226 -72.0089 50.1231 -65.078 172.0905 -73.641 171.1579 48.3264 51.1761 -63.8415 174.3969 166.8839 51.8662 -69.8954 -71.8909 173.0915 51.3298 -179.6997 -62.5874 57.726 -63.1268 53.9855 174.2988 58.0244 175.1367 -64.5499 -171.4558 7.1205 -54.7972 123.7791 65.5902 -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|-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 = 0.0001|-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 = 0.0|-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|-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 0 0 0 0 0 344.05453839999984 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168079 0.000000 2.684196 2.623387 0.000000 3.517945 2.703244 2.169686 0.000000 2.702239 3.518694 4.242471 3.639219 0.000000 2.625182 2.690825 4.650504 4.247911 2.168704 0.000000 3.613246 4.257270 3.519740 2.734974 2.418709 4.294007 0.000000 4.210329 4.655042 2.681959 2.642522 4.285775 5.744826 2.172099 0.000000 4.251234 3.613033 4.288561 2.416700 2.728498 3.520924 2.701500 4.077051 0.000000 4.656934 4.219414 5.742590 4.285190 2.636738 2.691132 4.072604 5.888564 2.167529 0.000000 3.213475 4.631851 2.682010 4.159339 4.491002 5.588545 3.514069 2.704186 5.620724 6.820157 0.000000 4.167768 5.682309 4.146361 4.670296 4.053111 5.831942 2.677137 2.695879 5.331446 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1.25587 1.07893 1.04128 0.41430 0.21905 0.32392 1.17447 0.81378 0.79611 0.37187 0.84282 0.82324 0.80444 0.06397 0.03590 0.06674 1.17446 0.81381 0.79477 0.36725 0.86330 0.80784 0.80397 0.05941 0.06725 0.02821 1.17448 0.81376 0.79901 0.35525 0.83982 0.80894 0.82047 0.06274 0.05825 0.04323 1.17445 0.81381 0.79910 0.34882 0.87059 0.78524 0.82159 0.05081 0.04976 0.07130 1.17445 0.81380 0.79695 0.34772 0.86949 0.81060 0.79583 0.06408 0.06473 0.03821 1.17447 0.81401 0.79838 0.41698 0.80239 0.73533 0.96131 0.08300 0.05938 0.10454 1.17445 0.81403 0.80915 0.19821 0.83023 0.89375 0.78616 0.12067 0.11879 0.14865 0.51654 0.25416 0.47083 0.11839 3.4820 -0.0919 -2.0092 4.0211 -106.6520 -122.0446 -118.6341 -7.4047 1.7439 0.6279 9.1249 -6.2677 -2.8572 -7.4047 1.7439 0.6279 123.6870 4.3969 2.4709 -4.1258 -34.1742 -7.6634 -6.6939 4.9023 -5.3932 14.4404 -3051.5729 -895.5018 -775.9099 -159.7442 -17.5224 23.1961 9.0217 6.0909 4.3361 -733.7967 -699.3558 -277.3093 17.2891 -13.4135 0.3709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.05453839999984 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294837 0.000000 2.717157 2.688897 0.000000 3.625939 2.752295 2.280730 0.000000 2.769687 3.629190 4.372718 3.770676 0.000000 2.655132 2.758989 4.750174 4.419901 2.277900 0.000000 3.877756 4.446114 3.629709 2.714566 2.752999 4.669922 0.000000 4.264093 4.778129 2.667686 2.816613 4.546856 6.002314 2.283415 0.000000 4.437191 3.796671 4.663697 2.768355 2.728349 3.621316 2.886541 4.626281 0.000000 4.775846 4.266326 6.025081 4.609489 2.818148 2.687489 4.597664 6.494503 2.278741 0.000000 2.966912 4.667155 2.877055 4.368085 4.315962 5.391007 3.645554 2.862955 5.833941 6.912297 0.000000 4.345085 5.921293 4.338379 4.821920 4.185439 6.046626 2.795344 2.742600 5.553295 6.806745 2.293400 0.000000 4.754891 3.150590 5.641201 4.545624 4.378089 2.905619 5.906077 7.087455 3.601547 2.751213 7.391845 8.050992 0.000000 5.249478 3.389666 5.018272 3.245562 4.737176 4.285090 5.083829 6.008581 2.731029 3.429103 7.192854 7.607977 2.340877 0.000000 1.420742 1.418092 2.384787 2.418556 2.417390 2.389734 3.240978 3.868003 3.207223 3.871260 3.633901 4.611820 3.762948 3.881124 0.000000 2.407014 2.404706 1.414482 1.414074 3.148992 3.886889 2.430426 2.392803 3.320324 4.774111 3.056422 3.860076 4.859043 4.196554 1.577755 0.000000 2.397215 2.403969 3.883365 3.184743 1.423498 1.410495 3.336496 4.765876 2.420653 2.399079 4.675241 5.079997 3.091259 3.617988 1.575214 2.758812 0.000000 3.106839 3.883912 2.417780 2.425002 3.160899 4.675771 1.420228 1.411275 3.711648 5.305370 2.429785 2.401621 6.064153 5.345739 2.726674 1.577284 3.464561 0.000000 3.872098 3.071469 4.701796 3.226616 2.435735 2.420177 3.717674 5.333972 1.408679 1.420377 5.937753 6.055503 2.393000 2.477201 2.716264 3.479540 1.575816 4.222264 0.000000 2.951992 4.561435 3.161886 3.858434 3.283693 4.847483 2.406182 2.427301 4.792151 5.932373 1.418420 1.415187 6.856212 6.571229 3.272925 2.678933 3.931101 1.559082 5.062526 0.000000 4.536462 2.911158 4.947894 3.434796 3.869900 3.139860 4.850518 6.046924 2.416415 2.427214 6.795004 7.235068 1.377880 1.237061 3.275453 4.008790 2.673403 5.129328 1.561331 6.135779 0.000000 2.564925 4.443639 3.698571 4.235166 2.568875 4.132532 2.697713 3.399659 4.630857 5.362201 2.068016 2.054801 6.455812 6.513138 3.076684 3.027390 3.406635 2.237409 4.685540 1.102139 5.885709 0.000000 5.453079 3.592276 6.093329 5.033816 5.335473 3.794637 6.696829 7.702377 4.367274 3.671680 8.084696 8.866982 0.995525 2.484329 4.461323 5.466590 4.006508 6.780789 3.289266 7.643002 1.971244 7.308636 0.000000 0.5342393 0.2233947 0.2211613 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= 205 205 205 205 205 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8515 NPrTT= 46200 LenC2= 7283 LenP2D= 23954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.32D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1614.50333757265 -1614.24439513899 0.258942433662 -1614.74614653209 -0.501751393107 -1614.74154837637 0.004598155728 -1614.86264008443 -0.121091708063 -1614.86649124913 -0.003851164702 -1614.86720096042 -0.000709711286 -1614.86724584867 -0.000044888249 -1614.86725036328 -0.000004514616 -1614.86743662011 -0.000186256832 -1614.86743741848 -0.000000798363 -1614.86743728105 0.000000137429 -1614.86743751700 -0.000000235950 -1614.86743756652 -0.000000049521 -1614.86743756762 -0.000000001104 -1614.86743756760 0.000000000020 -1614.86743756762 -0.000000000017 -1614.86743757 17 1.610807629158e+03 -8.395867688735e+03 2.886768232623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36992222e+00 -3.61697232e-02 -7.90469016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 1 1 -0.028903509 0.012257786 -0.038482341 0.027943472 -0.034301282 -0.003522217 -0.021852573 -0.034630281 -0.018304845 0.022151802 -0.011103055 0.035184646 -0.027304081 0.038216791 0.000234457 0.026245162 -0.002945303 -0.036493692 0.020565831 0.040474007 0.018598801 -0.023858528 -0.023353271 0.032669333 -0.018642137 -0.001803367 0.038560223 0.022452242 0.038373127 -0.007131108 -0.024404561 -0.043449008 -0.017650100 -0.028498281 0.036535066 0.021963954 0.006369213 0.022066540 -0.011618943 -0.008934309 -0.025601550 0.018341643 0.002505486 0.003313705 0.013071346 -0.003890743 0.007356121 0.001473484 0.002184507 -0.004904067 0.007044014 -0.008596553 -0.004953079 -0.014388552 0.011068683 -0.009077663 -0.007880424 0.023694552 0.016420748 -0.024203676 0.016797389 -0.011591757 -0.001686343 0.006569443 0.002372230 -0.006044417 0.006337492 -0.009672439 0.000264758 0.043449008 0.021235013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1614.91601352261 -1614.91605089298 -0.000037370369 -1614.91604865520 0.000002237772 -1614.91605152624 -0.000002871036 -1614.91605156912 -0.000000042884 -1614.91605162519 -0.000000056064 -1614.91605162655 -0.000000001359 -1614.91605162660 -0.000000000051 -1614.91605162652 0.000000000079 -1614.91605163 9 1.608469507158e+03 -8.228545980007e+03 2.804967098341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754147. IVT= 158552 IEndB= 158552 NGot= 402653184 MDV= 137868118 LenX= 137868118 LenY= 137821881 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.365366 -24.365094 -24.360906 -24.355440 -24.352803 -24.350461 -24.343663 -24.343332 -24.341076 -24.340234 -24.325877 -24.324560 -18.874194 -18.835742 -10.174197 -10.169404 -10.165810 -10.154931 -10.151366 -10.122476 -10.108577 -1.240156 -1.223065 -1.214232 -1.201452 -1.197940 -1.179669 -1.174718 -1.166495 -1.160908 -1.149762 -1.148984 -1.131465 -1.084827 -1.009888 -0.823874 -0.792158 -0.752346 -0.712113 -0.678796 -0.650490 -0.616166 -0.597927 -0.586802 -0.585874 -0.574154 -0.565389 -0.560354 -0.545880 -0.543237 -0.541517 -0.530768 -0.524886 -0.514373 -0.510562 -0.470743 -0.462177 -0.453294 -0.446283 -0.445950 -0.437446 -0.425899 -0.420119 -0.419502 -0.417213 -0.414836 -0.411607 -0.410314 -0.406477 -0.404654 -0.403858 -0.401790 -0.398022 -0.393881 -0.388966 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4144 -0.3523 -2.1037 4.0259 -109.2633 -118.7075 -123.5983 -9.1267 -1.0080 0.7369 7.9264 -1.5178 -6.4086 -9.1267 -1.0080 0.7369 117.4338 -0.8613 -1.4174 1.9325 -34.3954 -12.7675 -13.2845 7.0259 -6.6848 18.7401 -3325.4417 -930.0740 -904.9312 -166.9585 -69.1580 -25.2848 17.2988 -35.7227 20.5095 -736.7367 -791.7957 -305.7048 37.3324 -18.8139 2.5338 0 -1614.9160516 4.131E-9 9.988E-5 5.893096,-1.1284321,-4.7646639,-6.7854531,-0.7494048,0.5478546 C01 [X(C7H2F12O2)] 1.3433459 -0.1386221 -0.8276456 @ -0.000007568 -0.000003855 -0.000083842 0.000039370 -0.000019270 -0.000007294 -0.000004928 -0.000067764 0.000005040 -0.000013833 0.000008212 -0.000038656 -0.000097745 0.000066157 0.000053834 -0.000020157 0.000015799 0.000016395 -0.000040550 -0.000177640 -0.000121742 -0.000126360 -0.000056124 0.000098202 0.000048388 0.000021287 -0.000064826 0.000115721 0.000219472 -0.000051427 -0.000015250 0.000023827 0.000069888 -0.000116414 0.000081931 0.000083963 -0.000036200 0.000000356 0.000039014 -0.000040875 0.000001035 0.000002539 -0.000014748 0.000053132 0.000115496 0.000037400 0.000058770 0.000030806 0.000170712 -0.000166151 -0.000005545 0.000256888 0.000277278 -0.000000592 -0.000312710 -0.000263387 0.000065201 0.000100714 -0.000135873 -0.000122939 0.000122371 0.000064638 -0.000096830 -0.000054318 0.000012646 0.000024573 0.000010094 -0.000014476 -0.000011260 344.05453839999984 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000015243 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H2F12O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.05453839999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29424.inp" -scrdir="/scratch/" chk=000015243-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 000015243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 19 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000115 0.025544 0.011209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.270458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2200.1932579368 214 512 214 84 84 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.05453839999984 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294838 0.000000 2.717157 2.688898 0.000000 3.625939 2.752296 2.280730 0.000000 2.769688 3.629191 4.372718 3.770677 0.000000 2.655132 2.758989 4.750174 4.419902 2.277901 0.000000 3.877757 4.446114 3.629709 2.714566 2.752999 4.669922 0.000000 4.264093 4.778129 2.667686 2.816613 4.546856 6.002314 2.283415 0.000000 4.437192 3.796671 4.663697 2.768356 2.728349 3.621316 2.886541 4.626281 0.000000 4.775847 4.266326 6.025081 4.609490 2.818148 2.687489 4.597664 6.494503 2.278741 0.000000 2.966912 4.667155 2.877055 4.368086 4.315962 5.391007 3.645554 2.862955 5.833941 6.912296 0.000000 4.345085 5.921293 4.338379 4.821921 4.185439 6.046626 2.795345 2.742600 5.553296 6.806745 2.293400 0.000000 4.754891 3.150589 5.641201 4.545624 4.378089 2.905620 5.906077 7.087454 3.601546 2.751213 7.391844 8.050992 0.000000 5.249478 3.389665 5.018271 3.245562 4.737176 4.285090 5.083829 6.008580 2.731029 3.429104 7.192854 7.607977 2.340876 0.000000 1.420743 1.418092 2.384787 2.418556 2.417390 2.389735 3.240978 3.868002 3.207223 3.871260 3.633901 4.611821 3.762947 3.881123 0.000000 2.407014 2.404706 1.414482 1.414074 3.148992 3.886889 2.430426 2.392803 3.320323 4.774110 3.056423 3.860077 4.859042 4.196553 1.577755 0.000000 2.397215 2.403969 3.883365 3.184743 1.423498 1.410495 3.336496 4.765876 2.420653 2.399079 4.675241 5.079997 3.091259 3.617988 1.575214 2.758811 0.000000 3.106840 3.883913 2.417780 2.425002 3.160899 4.675772 1.420228 1.411274 3.711648 5.305370 2.429785 2.401621 6.064153 5.345739 2.726674 1.577284 3.464561 0.000000 3.872098 3.071469 4.701796 3.226617 2.435735 2.420178 3.717673 5.333971 1.408678 1.420377 5.937753 6.055503 2.393000 2.477201 2.716264 3.479539 1.575817 4.222264 0.000000 2.951992 4.561436 3.161886 3.858435 3.283693 4.847482 2.406182 2.427301 4.792150 5.932372 1.418421 1.415188 6.856211 6.571229 3.272925 2.678933 3.931100 1.559082 5.062525 0.000000 4.536462 2.911157 4.947894 3.434797 3.869901 3.139861 4.850518 6.046924 2.416416 2.427215 6.795004 7.235069 1.377879 1.237061 3.275453 4.008790 2.673403 5.129328 1.561331 6.135779 0.000000 2.564926 4.443639 3.698571 4.235166 2.568875 4.132532 2.697714 3.399659 4.630857 5.362201 2.068016 2.054802 6.455811 6.513138 3.076685 3.027390 3.406634 2.237410 4.685540 1.102139 5.885710 0.000000 5.453078 3.592276 6.093328 5.033816 5.335473 3.794637 6.696829 7.702376 4.367274 3.671680 8.084695 8.866982 0.995525 2.484329 4.461322 5.466589 4.006508 6.780789 3.289266 7.643001 1.971243 7.308635 0.000000 C7H2F12O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.05453839999984 AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,7,8,9,10,3,4,5,6,1,2,13,14/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,21.1/rA:23FFFFFFFFFFFFOO1CCCCCCC3HH/rB:;;;;;;;;;;;;;s1s2;s3s4s15;s5s6s15;s7s8s16;s9s10s17;s11s12s18;s13s14s19;s20;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5342392 0.2233948 0.2211613 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= 8515 NPrTT= 46200 LenC2= 7283 LenP2D= 23954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.32D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1614.48993232721 -1613.93366677037 0.556265556839 -1614.48696096548 -0.553294195107 -1614.79665007837 -0.309689112887 -1614.88151475346 -0.084864675096 -1614.91390295293 -0.032388199467 -1614.91586871696 -0.001965764031 -1614.91608573394 -0.000217016980 -1614.91609519212 -0.000009458181 -1614.91604915808 0.000046034047 -1614.91604951057 -0.000000352497 -1614.91604962950 -0.000000118927 -1614.91604996307 -0.000000333566 -1614.91605008700 -0.000000123931 -1614.91605008900 -0.000000002000 -1614.91605008915 -0.000000000151 -1614.91605008915 -0.000000000004 -1614.91605009 17 1.608469538066e+03 -8.228546121865e+03 2.804967275774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754491. IVT= 158896 IEndB= 158896 NGot= 939524096 MDV= 674738686 LenX= 674738686 LenY= 674692449 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269602893. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.52D-14 1.39D-09 XBig12= 9.68D+01 3.54D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.52D-14 1.39D-09 XBig12= 7.21D+01 2.59D+00. 69 vectors produced by pass 2 Test12= 1.52D-14 1.39D-09 XBig12= 3.84D-01 6.65D-02. 69 vectors produced by pass 3 Test12= 1.52D-14 1.39D-09 XBig12= 8.98D-04 3.80D-03. 69 vectors produced by pass 4 Test12= 1.52D-14 1.39D-09 XBig12= 4.01D-07 4.84D-05. 16 vectors produced by pass 5 Test12= 1.52D-14 1.39D-09 XBig12= 7.72D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.39D-09 XBig12= 2.76D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.082 3.771 83.349 4.368 -2.404 81.325 141.995 -0.728 156.086 11.656 -14.120 157.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1600.700S 2017-04-22T06:33:52.000+02:00 -24.36536 -24.36509 -24.36092 -24.35544 -24.35282 -24.35045 -24.34367 -24.34331 -24.34107 -24.34023 -24.32587 -24.32456 -18.87419 -18.83574 -10.17420 -10.16942 -10.16580 -10.15494 -10.15135 -10.12247 -10.10858 -1.24016 -1.22307 -1.21423 -1.20145 -1.19794 -1.17967 -1.17472 -1.16650 -1.16091 -1.14976 -1.14898 -1.13146 -1.08482 -1.00989 -0.82387 -0.79216 -0.75235 -0.71211 -0.67880 -0.65049 -0.61616 -0.59793 -0.58680 -0.58588 -0.57415 -0.56539 -0.56036 -0.54588 -0.54324 -0.54152 -0.53077 -0.52489 -0.51437 -0.51056 -0.47074 -0.46218 -0.45329 -0.44628 -0.44595 -0.43745 -0.42590 -0.42012 -0.41950 -0.41721 -0.41483 -0.41161 -0.41031 -0.40648 -0.40465 -0.40385 -0.40179 -0.39802 -0.39388 -0.38896 -0.38480 -0.38302 -0.38126 -0.37328 -0.36906 -0.36079 -0.34020 -0.33740 -0.29795 -0.13471 -0.10568 -0.09765 -0.07286 -0.05607 -0.03064 -0.01843 -0.00783 0.01409 0.02211 0.03089 0.03588 0.05820 0.06433 0.07660 0.08078 0.10177 0.11410 0.11899 0.13744 0.15715 0.16829 0.20013 0.21604 0.22432 0.23051 0.24975 0.25850 0.27112 0.27810 0.28157 0.30062 0.30782 0.31308 0.32774 0.36304 0.37272 0.38773 0.40297 0.40521 0.42362 0.42939 0.45383 0.47528 0.52897 0.54849 0.57226 0.60199 0.62813 0.64090 0.66515 0.67081 0.69198 0.71245 0.72952 0.74279 0.74737 0.76735 0.77075 0.78618 0.78782 0.80272 0.81405 0.83157 0.84787 0.85352 0.86762 0.89286 0.90965 0.92314 0.93359 0.95781 0.97076 0.97710 0.99079 0.99733 1.00829 1.01662 1.02952 1.03532 1.05265 1.06071 1.06677 1.08275 1.10009 1.10908 1.11320 1.12697 1.14279 1.16089 1.19974 1.21188 1.22369 1.28477 1.31469 1.57542 1.67727 1.72092 1.78889 1.79856 1.89946 1.93537 1.96885 1.97275 1.99105 2.01828 2.04347 2.06127 2.07824 22.10436 22.24164 22.33663 22.38658 22.40161 22.42371 22.42706 41.39924 41.47369 52.84890 52.87435 52.88078 52.92928 52.93831 52.94538 52.95853 52.95987 52.96283 52.97086 52.97675 52.98303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F F F F F F F F F F O O C C C C C C C H H -0.134619 -0.131282 -0.118295 -0.122249 -0.147640 -0.114251 -0.137473 -0.127158 -0.125530 -0.137077 -0.158731 -0.154585 -0.377428 -0.151548 0.242254 0.254593 0.264100 0.257184 0.242928 0.076143 0.142707 0.246391 0.411566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F F F F F F F F O O C C C C C C C -0.134619 -0.131282 -0.118295 -0.122249 -0.147640 -0.114251 -0.137473 -0.127158 -0.125530 -0.137077 -0.158731 -0.154585 0.034137 -0.151548 0.242254 0.254593 0.264100 0.257184 0.242928 0.322534 0.142707 0.00000 1.33547901e+00 -1.15943230e-01 8.43766924e-01 9.60823732e+01 3.77080297e+00 8.33491867e+01 4.36768499e+00 -2.40350677e+00 8.13247487e+01 -6.7866 -0.9646 0.0004 0.0006 0.0010 8.4880 29.6544 40.5283 43.2776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5704 40.5273 43.2623 58.4353 68.5488 94.2261 100.4330 120.3780 135.7020 153.2712 173.0038 211.2981 224.9801 229.0559 247.0883 251.0832 254.9674 273.7811 281.5925 286.0673 296.9451 305.8865 331.8469 341.5823 344.4108 384.3573 415.0679 435.5431 456.2011 491.2911 525.7579 549.7097 565.5403 568.5057 583.2059 593.9157 640.0749 707.3025 740.5918 833.2106 892.0825 950.3555 980.6373 990.4740 1001.4694 1017.4400 1024.3960 1034.7893 1036.1226 1048.7952 1063.5975 1105.3662 1120.7909 1137.0660 1144.1730 1150.7511 1161.2155 1299.7754 1308.6496 1344.4576 1688.6898 3101.2465 3526.5050 11.8779 15.3995 12.2270 13.7998 13.0643 13.7613 16.3677 16.0973 14.2596 14.8800 15.1051 16.6212 15.5312 12.8343 16.8140 16.5135 16.2473 15.8829 18.0760 17.8734 18.6019 17.9586 15.3733 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