Gaussian 09 GINC-KIMIK2069 CBGUSER 000271106 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 175.09290319999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14408.inp" -scrdir="/scratch/" chk=000271106.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 7 21 10 22 10 6 7 10 14 8 9 15 16 11 17 12 18 13 19 13 20 1.3338 1.4262 0.98 1.3714 0.9966 1.2086 1.5089 1.5466 1.5141 1.1285 1.4034 1.4055 1.1049 1.1091 1.3969 1.0911 1.3951 1.0941 1.3977 1.0896 1.3989 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 6 7 7 10 5 5 8 2 2 2 5 5 15 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 1 1 11 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 7 10 14 10 14 14 8 9 9 5 15 16 15 16 16 11 17 17 12 18 18 4 5 5 13 19 19 13 20 20 11 12 12 110.9836 112.9905 110.4443 109.7696 110.316 110.4584 107.5713 108.2318 119.5209 120.3217 120.1507 109.9934 110.653 103.1222 112.0263 110.6652 110.0326 120.386 120.2263 119.3876 120.4423 119.893 119.6622 120.2844 109.9057 129.8052 118.0063 120.7187 121.2749 117.9647 120.7582 121.277 118.4816 118.4688 123.0496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 7 7 10 10 14 14 6 6 6 10 10 10 14 14 14 6 6 7 7 14 14 5 5 9 9 5 5 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 20 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 15 16 4 5 8 9 8 9 8 9 2 15 16 2 15 16 2 15 16 3 4 3 4 3 4 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 11 -76.144 48.1637 165.7941 2.2542 -178.4599 109.2847 -69.7713 -128.6848 52.2591 -9.5033 171.4407 -158.0366 78.4539 -44.7436 80.3393 -43.1701 -166.3676 -37.5912 -161.1007 75.7018 101.4804 -79.3223 -136.4975 42.6997 -18.9729 160.2244 -178.8405 1.1755 0.2172 -179.7668 178.8845 -1.697 -0.1656 179.2529 -0.1008 179.9896 179.8832 -0.0263 0.0006 179.8729 -179.4193 0.453 179.9771 -0.0689 -0.1139 179.8401 -179.9272 0.1188 0.2013 -179.7528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4333 LenP2D= 15241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00571 0.00658 0.01451 0.01589 0.02019 0.02067 0.02080 0.02090 0.02110 0.02115 0.02120 0.02124 0.02133 0.03838 0.04785 0.05158 0.05502 0.05960 0.06186 0.12183 0.14277 0.14761 0.15948 0.16000 0.16002 0.16005 0.16458 0.17628 0.19926 0.21941 0.22332 0.23344 0.24223 0.24683 0.24998 0.25161 0.26020 0.29675 0.30814 0.31995 0.32475 0.33071 0.33821 0.34352 0.34697 0.34850 0.34945 0.40840 0.41786 0.42397 0.45097 0.45415 0.45999 0.47728 0.47935 0.49300 0.49876 0.51646 0.96125 RFO step: Lambda=-5.70445941D-08. 1 2 3 0.00201521 0.00000154 0.00000000 0.00000096 0.00000037 0.00000037 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 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 2.66324 2.75686 1.87764 2.62814 1.88235 2.37460 2.88863 2.94237 2.88591 2.09094 2.67677 2.68309 2.09649 2.08239 2.66891 2.07067 2.66625 2.07215 2.65443 2.06667 2.65606 2.06695 1.87369 1.91709 1.94412 1.95732 1.90325 1.91345 1.88768 1.85457 2.10300 2.10261 2.07655 1.96037 1.94415 1.84584 1.91283 1.90075 1.89748 2.11246 2.08877 2.08194 2.11067 2.09519 2.07726 2.12862 1.95665 2.19783 2.06142 2.12537 2.09640 2.06260 2.12609 2.09449 2.07057 2.06997 2.14264 -1.23690 0.91652 2.97508 0.00789 3.13600 1.89439 -1.19815 -2.23683 0.95382 -0.18768 3.00297 -3.11301 0.99932 -1.07440 0.99339 -1.17747 3.03200 -1.02170 3.09063 1.01691 1.09724 -2.05848 -3.01683 0.11063 -0.98077 2.14670 -3.09585 0.05225 -0.00259 -3.13767 3.10025 -0.05404 0.00697 3.13587 -0.00059 -3.13945 3.13451 -0.00434 -0.00796 3.13651 -3.13698 0.00749 -3.13955 -0.00051 -0.00064 3.13839 -3.13941 0.00474 -0.00064 -3.13968 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00008 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00005 0.00000 -0.00003 -0.00008 0.00005 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00005 0.00005 -0.00013 0.00012 -0.00001 0.00000 -0.00010 0.00011 -0.00009 0.00006 0.00002 -0.00006 0.00012 0.00013 -0.00019 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00009 -0.00001 0.00009 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00022 0.00002 0.00018 0.00013 -0.00003 -0.00076 -0.00052 -0.00076 -0.00052 -0.00055 -0.00032 0.00113 0.00116 0.00126 0.00107 0.00109 0.00119 0.00098 0.00101 0.00110 -0.00005 -0.00022 -0.00012 -0.00029 -0.00017 -0.00034 0.00011 0.00011 -0.00012 -0.00012 -0.00013 -0.00009 0.00010 0.00014 0.00006 0.00005 0.00006 0.00005 -0.00002 -0.00005 -0.00006 -0.00009 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00006 -0.00001 0.00005 -0.00002 -0.00007 0.00010 0.00019 -0.00016 -0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00011 -0.00009 -0.00018 0.00018 0.00017 -0.00017 0.00002 0.00000 -0.00014 0.00016 -0.00003 -0.00002 -0.00002 -0.00012 -0.00006 0.00008 0.00014 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00009 -0.00002 -0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00050 -0.00061 -0.00052 -0.00015 -0.00008 -0.00207 -0.00189 -0.00230 -0.00212 -0.00210 -0.00191 0.00010 0.00018 0.00000 0.00012 0.00020 0.00002 0.00021 0.00029 0.00011 0.00077 0.00084 0.00053 0.00061 0.00047 0.00054 0.00026 0.00024 0.00008 0.00006 -0.00025 -0.00025 -0.00006 -0.00006 -0.00007 -0.00001 -0.00005 0.00002 0.00004 -0.00004 0.00004 -0.00004 0.00010 0.00005 0.00004 -0.00001 -0.00009 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00010 -0.00001 -0.00010 0.00002 0.00024 -0.00013 -0.00004 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00016 -0.00004 -0.00031 0.00030 0.00015 -0.00017 -0.00008 0.00011 -0.00022 0.00022 -0.00001 -0.00007 0.00011 0.00002 -0.00026 0.00007 0.00016 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00028 -0.00059 -0.00034 -0.00002 -0.00011 -0.00283 -0.00241 -0.00306 -0.00264 -0.00265 -0.00222 0.00123 0.00134 0.00125 0.00119 0.00130 0.00121 0.00119 0.00129 0.00121 0.00072 0.00063 0.00041 0.00031 0.00030 0.00020 0.00037 0.00035 -0.00004 -0.00006 -0.00038 -0.00034 0.00004 0.00008 -0.00001 0.00004 0.00001 0.00006 0.00001 -0.00010 -0.00002 -0.00013 0.00009 0.00007 0.00004 0.00002 -0.00009 -0.00007 0.00001 0.00003 2.66326 2.75684 1.87764 2.62824 1.88234 2.37450 2.88865 2.94261 2.88577 2.09090 2.67681 2.68307 2.09652 2.08236 2.66891 2.07068 2.66624 2.07215 2.65442 2.06668 2.65605 2.06695 1.87385 1.91705 1.94381 1.95762 1.90341 1.91329 1.88761 1.85468 2.10278 2.10283 2.07654 1.96029 1.94426 1.84586 1.91257 1.90082 1.89764 2.11247 2.08877 2.08193 2.11068 2.09511 2.07733 2.12863 1.95662 2.19784 2.06140 2.12538 2.09641 2.06260 2.12608 2.09450 2.07056 2.06996 2.14266 -1.23718 0.91593 2.97475 0.00787 3.13589 1.89155 -1.20056 -2.23989 0.95118 -0.19033 3.00074 -3.11177 1.00066 -1.07315 0.99458 -1.17617 3.03321 -1.02051 3.09192 1.01812 1.09796 -2.05785 -3.01642 0.11095 -0.98047 2.14690 -3.09548 0.05260 -0.00263 -3.13773 3.09987 -0.05439 0.00702 3.13595 -0.00061 -3.13941 3.13452 -0.00428 -0.00795 3.13642 -3.13701 0.00736 -3.13945 -0.00044 -0.00060 3.13841 -3.13950 0.00467 -0.00063 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.007458 0.002015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528845e-07 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 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 7 21 10 22 10 6 7 10 14 8 9 15 16 11 17 12 18 13 19 13 20 1.4093 1.4589 0.9936 1.3908 0.9961 1.2566 1.5286 1.557 1.5272 1.1065 1.4165 1.4198 1.1094 1.102 1.4123 1.0958 1.4109 1.0965 1.4047 1.0936 1.4055 1.0938 -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 = 0.0|-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 A31 A32 A33 A34 A35 7 10 6 6 6 7 7 10 5 5 8 2 2 2 5 5 15 6 6 11 6 6 12 3 3 4 8 8 13 9 9 13 1 1 11 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 22 7 10 14 10 14 14 8 9 9 5 15 16 15 16 16 11 17 17 12 18 18 4 5 5 13 19 19 13 20 20 11 12 12 107.3543 109.841 111.3898 112.1463 109.0483 109.6327 108.1562 106.2591 120.4932 120.4708 118.9775 112.3209 111.3917 105.7589 109.5969 108.905 108.7178 121.0351 119.6777 119.2861 120.9326 120.0454 119.018 121.961 112.1075 125.9265 118.1105 121.7746 120.1148 118.1785 121.8158 120.0055 118.6351 118.6004 122.7643 -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 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 21 21 21 22 22 7 7 10 10 14 14 6 6 6 10 10 10 14 14 14 6 6 7 7 14 14 5 5 9 9 5 5 8 8 6 6 17 17 6 6 18 18 8 8 19 19 9 9 20 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 7 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 15 16 4 5 8 9 8 9 8 9 2 15 16 2 15 16 2 15 16 3 4 3 4 3 4 11 17 11 17 12 18 12 18 13 19 13 19 13 20 13 20 1 12 1 12 1 11 1 -70.8694 52.5126 170.4596 0.4521 179.6795 108.5404 -68.6491 -128.1609 54.6496 -10.7533 172.0573 -178.3621 57.2568 -61.5586 56.9173 -67.4638 173.7208 -58.539 177.0799 58.2645 62.8672 -117.9422 -172.8517 6.3389 -56.1938 122.9968 -177.3792 2.9938 -0.1482 -179.7751 177.6311 -3.0964 0.3994 179.6719 -0.0339 -179.8772 179.5945 -0.2488 -0.4562 179.7089 -179.736 0.4291 -179.8829 -0.0295 -0.0369 179.8165 -179.8747 0.2718 -0.0367 -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|-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 0 0 0 0 175.09290319999997 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.626518 0.000000 6.895227 3.856240 0.000000 6.682807 3.643517 2.239073 0.000000 5.605797 2.436024 2.363758 2.469075 0.000000 4.097072 3.724249 3.258096 3.196853 1.508912 0.000000 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1.27982 1.21165 0.18660 0.49541 0.44518 1.13232 0.85941 0.95325 0.87112 1.18289 1.06769 1.21342 0.41920 0.27577 0.42407 1.13245 0.85923 0.97272 0.83138 1.09886 1.23145 1.08330 0.36882 0.42814 0.20396 1.17424 0.81394 0.72334 0.65919 0.87387 0.86884 0.92328 0.06699 0.04606 0.19395 1.17434 0.81396 0.75252 0.38640 0.88483 0.79783 0.92594 -0.13998 0.21183 -0.31355 1.17440 0.81421 0.74599 0.61765 0.79714 0.87996 0.91609 0.12651 0.12283 0.18861 1.17437 0.81403 0.75349 0.54494 0.91723 0.76537 0.94203 0.08542 0.23225 0.18509 1.17435 0.81401 0.75169 0.54368 0.93102 0.76344 0.93728 0.08514 0.23287 0.10223 1.17460 0.81383 0.80862 0.24086 0.78675 0.81883 0.85681 0.15730 0.12251 0.08981 1.17432 0.81413 0.74995 0.53502 0.93565 0.79182 0.91924 0.11936 0.24995 0.09585 1.17431 0.81412 0.74942 0.54239 0.92139 0.78918 0.93665 0.06829 0.24592 0.15679 1.17444 0.81399 0.78506 0.27454 0.71522 0.83794 0.97347 0.01617 0.18044 -0.09714 0.49815 0.22818 0.51414 0.26365 0.51285 0.24712 0.51731 0.23472 0.51312 0.21855 0.51187 0.22919 0.51170 0.22983 0.49336 0.15979 0.47070 0.15122 -1.3049 1.1074 -0.1967 1.7228 -75.4354 -76.7471 -74.7259 -6.8709 -2.8090 -3.4512 0.2007 -1.1110 0.9103 -6.8709 -2.8090 -3.4512 -42.6222 40.6881 -3.4738 4.3009 21.5718 -8.3007 41.7455 5.5778 12.8593 8.2719 -2287.6676 -547.0622 -437.5363 -201.6997 -95.3655 -235.3163 -63.4460 -43.3305 -56.5569 -455.8509 -500.0008 -191.9024 -50.1190 -57.0394 -40.9893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.09290319999997 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.876873 0.000000 6.498716 4.190593 0.000000 7.370280 2.871057 2.315893 0.000000 5.741651 2.505604 2.421785 2.482570 0.000000 4.213891 3.848198 2.983441 3.529820 1.528597 0.000000 6.439350 1.458867 3.766263 2.826754 1.557034 2.548931 0.000000 3.701551 4.793708 3.798870 4.810751 2.557435 1.416485 3.555643 0.000000 3.701152 4.551696 3.568377 3.745925 2.560018 1.419831 3.199999 2.443570 0.000000 6.501936 2.942369 1.390753 1.256586 1.527156 2.535513 2.520797 3.686974 3.077650 0.000000 2.420055 6.076644 4.870633 5.943826 3.861628 2.462499 4.741076 1.412326 2.832670 4.872150 0.000000 2.420364 5.885692 4.687383 5.109393 3.861922 2.462942 4.478220 2.831483 1.410918 4.421772 2.466881 0.000000 1.409325 6.503089 5.209570 6.030850 4.332406 2.804568 5.080713 2.416032 2.416424 5.131977 1.404663 1.405528 0.000000 6.196144 2.734412 2.614729 3.157172 1.106479 2.159839 2.173096 2.622891 3.455029 2.121959 4.032774 4.621191 4.812447 0.000000 6.268829 2.130672 4.133952 2.835419 2.194060 2.773498 1.109417 3.967344 2.894201 2.823733 4.947088 4.128619 4.977031 3.092468 0.000000 6.302463 2.053243 4.575871 3.915341 2.179559 2.794262 1.101952 3.428272 3.564355 3.468138 4.532667 4.638667 5.008869 2.478224 1.797147 0.000000 4.585761 4.776121 3.974623 5.129151 2.759572 2.178090 3.756610 1.095753 3.438022 3.948681 2.170110 3.927218 3.410212 2.364305 4.424466 3.510026 0.000000 4.582913 4.340306 3.577727 3.182741 2.769265 2.185712 3.142464 3.440686 1.096534 2.878810 3.929168 2.166574 3.409475 3.824223 2.550776 3.748690 4.349225 0.000000 2.644817 6.905789 5.691667 6.927335 4.750441 3.461877 5.625147 2.194853 3.926076 5.803176 1.093636 3.448773 2.170400 4.733413 5.923097 5.292915 2.524358 5.022507 0.000000 2.643129 6.610119 5.416389 5.639127 4.752256 3.463407 5.234063 3.925009 2.194132 5.132161 3.448000 1.093785 2.170133 5.600874 4.694471 5.452720 5.020706 2.519643 4.335502 0.000000 8.202305 0.993605 3.919095 2.193142 2.754127 4.136377 1.995063 5.248829 4.663892 2.647562 6.519090 6.052831 6.822335 3.136910 2.332206 2.868610 5.326651 4.255178 7.416924 6.688046 0.000000 7.210036 4.731394 0.996097 2.397496 3.292053 3.883893 4.481311 4.756566 4.257810 1.966416 5.755731 5.342638 5.974942 3.530348 4.737809 5.386885 4.961018 4.078695 6.584174 5.942883 4.271511 0.000000 1.6053328 0.4037522 0.3800248 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= 145 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4323 LenP2D= 15146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.77D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -672.809155526400 -672.807326066690 0.001829459709 -672.996833922860 -0.189507856169 -672.969771779416 0.027062143444 -673.052514848692 -0.082743069276 -673.058361860760 -0.005847012068 -673.058568699832 -0.000206839071 -673.058658226354 -0.000089526522 -673.058662605670 -0.000004379317 -673.058650738469 0.000011867201 -673.058650798605 -0.000000060136 -673.058650843051 -0.000000044446 -673.058650868195 -0.000000025144 -673.058650874839 -0.000000006644 -673.058650875185 -0.000000000346 -673.058650875189 -0.000000000003 -673.058650875197 -0.000000000008 -673.058650875 17 6.706878950900e+02 -3.131169267762e+03 1.011041853622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13393207e-01 4.35693060e-01 -7.73912987e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.058165371 0.009513415 0.011295237 -0.019086209 -0.012445907 -0.014234300 -0.005810812 0.020178995 -0.023706750 -0.012871929 -0.012853198 0.068930492 -0.001144608 -0.005038219 -0.010554051 -0.005069063 0.003935403 -0.002850699 0.010715576 -0.005149787 -0.001066983 -0.001780200 -0.000615764 -0.005700354 -0.006479592 -0.002341376 0.006881464 0.008308974 0.003800948 -0.051228929 0.002290582 0.000109813 -0.004307510 0.001125068 -0.000098298 0.003972996 -0.037111162 -0.006128816 -0.006667332 0.002809302 -0.002314792 0.015758969 0.005055141 0.002128024 0.003785068 0.001263808 0.006141431 0.004506174 -0.001910557 0.000029173 -0.002354187 -0.000604543 0.000333436 0.000642907 0.003961114 0.000704165 -0.000214277 0.003561875 0.000482055 0.001569814 -0.007492633 0.002849070 0.002912015 0.002104498 -0.003219772 0.002630236 0.068930492 0.015363720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.074371058709 -673.074546450631 -0.000175391922 -673.074546844135 -0.000000393504 -673.074547272015 -0.000000427880 -673.074576456809 -0.000029184794 -673.074576082049 0.000000374760 -673.074576575886 -0.000000493838 -673.074576589593 -0.000000013707 -673.074576603431 -0.000000013838 -673.074576603751 -0.000000000320 -673.074576603756 -0.000000000005 -673.074576603771 -0.000000000014 -673.074576604 12 6.699706496078e+02 -3.113224527915e+03 1.002440478743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.280474 -18.831659 -18.791327 -18.758578 -10.060397 -10.001135 -9.956268 -9.944726 -9.941509 -9.931645 -9.931614 -9.930806 -9.930554 -1.108740 -1.040394 -0.960006 -0.928416 -0.808726 -0.750628 -0.704375 -0.675445 -0.623549 -0.583910 -0.570453 -0.542492 -0.497095 -0.480603 -0.464408 -0.445446 -0.437083 -0.432095 -0.419729 -0.401558 -0.398487 -0.396467 -0.377238 -0.370926 -0.357385 -0.343126 -0.338069 -0.327448 -0.313508 -0.300476 -0.281987 -0.257368 -0.251732 -0.235965 -0.219716 -0.078608 -0.062335 -0.052121 0.020646 0.039421 0.055565 0.072204 0.093374 0.095112 0.109753 0.119745 0.133784 0.140270 0.142653 0.150101 0.159389 0.172238 0.182906 0.198912 0.213904 0.226856 0.240193 0.257654 0.262555 0.286556 0.291134 0.299157 0.302974 0.314758 0.323806 0.332927 0.346859 0.351418 0.358733 0.370764 0.384215 0.389732 0.401689 0.406985 0.413811 0.436785 0.452936 0.460291 0.470254 0.479320 0.490886 0.508965 0.534186 0.565873 0.591196 0.602907 0.623557 0.633266 0.647103 0.657915 0.706928 0.720515 0.757860 0.778558 0.785436 0.820956 0.841829 0.879122 0.887257 0.891694 0.899687 0.921424 0.928692 0.946583 0.960082 0.972568 1.020538 1.035070 1.066063 1.079594 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2.185019 1.818340 1.776315 1.859603 2.126023 2.416346 2.128247 1.734177 2.828907 2.077376 1.950165 1.826355 2.254372 2.387948 2.710851 3.389814 2.570559 2.267254 2.389109 2.333930 2.329149 2.320326 2.463017 2.928796 2.740438 2.717096 2.848071 3.106458 3.248627 2.878043 2.964394 2.855673 2.902632 2.818158 3.018998 2.914183 3.009908 2.875651 2.973970 3.115166 2.987814 2.661836 2.629858 2.749111 2.657807 2.990204 2.791363 3.000356 4.895308 4.778036 5.111872 6.419019 57.407846 57.400594 57.405191 57.398912 57.405741 57.399651 57.388558 57.397070 57.383705 105.853439 105.850600 105.841323 135.434921 6.699706496078D+02 PT1306.500S 2018-03-16T07:12:32.000+01:00 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 F O O O C C C C C C C C C H H H H H H H H H -0.168992 -0.417178 -0.399155 -0.210311 -0.343695 0.505882 -0.383385 -0.414216 -0.335708 0.130089 -0.385284 -0.398451 0.325862 0.273666 0.222207 0.240031 0.247973 0.268329 0.258939 0.258473 0.346850 0.378074 0.00000 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0.236331 0.243081 0.246638 0.258924 0.258031 0.365101 0.383058 0.00000 -6.24155766e-02 6.83870665e-01 -1.44492711e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1586 1.7382 -0.0367 1.7458 -87.4304 -78.0292 -69.8416 -11.3204 -3.8919 -1.5197 -8.9967 0.4045 8.5922 -11.3204 -3.8919 -1.5197 13.9718 43.9944 2.0848 12.0105 36.3778 -8.8395 33.7984 6.5576 13.8328 6.0926 -2689.1778 -586.6171 -368.9977 -306.7815 -107.7743 -297.8844 -39.0197 -43.0062 -36.6202 -521.2685 -492.6529 -177.9114 -56.2625 -59.7746 -58.8968 0 -673.0745766 3.421E-9 2.932E-5 -6.6888,0.3007293,6.3880707,-8.4164218,-2.8935551,-1.1298368 C01 [X(C9H9F1O3)] -0.0624156 0.6838707 -0.0144493 @ -0.000015974 0.000003271 0.000001275 0.000032792 0.000001793 -0.000009152 -0.000012726 0.000005382 0.000007650 0.000062804 0.000033232 -0.000044383 -0.000024796 0.000117794 -0.000051403 0.000007058 -0.000018760 0.000055228 -0.000019207 -0.000106803 -0.000011000 0.000002223 -0.000022031 -0.000009378 0.000024478 0.000023822 -0.000001368 -0.000062581 -0.000072242 0.000048389 0.000002972 -0.000001134 0.000008171 -0.000003224 -0.000006056 -0.000002735 0.000009468 0.000005869 0.000000620 -0.000000840 0.000000680 0.000012328 0.000006944 0.000032452 0.000012391 0.000004425 0.000001596 0.000005266 0.000002094 -0.000000882 -0.000001815 -0.000008820 -0.000001151 -0.000003657 0.000001846 0.000000700 0.000001796 -0.000005247 0.000008028 0.000002860 -0.000009468 -0.000001538 -0.000006132 0.000005781 -0.000004021 -0.000014949 175.09290319999997 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271106 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9FO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.09290319999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28454.inp" -scrdir="/scratch/" chk=000271106-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 000271106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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| 0.000154 0.000045 0.048237 0.015605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.589441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.7388303113 148 348 148 48 48 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 22 22 22 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 0 175.09290319999997 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.876872 0.000000 6.498716 4.190592 0.000000 7.370281 2.871058 2.315893 0.000000 5.741651 2.505604 2.421785 2.482570 0.000000 4.213891 3.848197 2.983441 3.529821 1.528597 0.000000 6.439350 1.458867 3.766263 2.826754 1.557034 2.548931 0.000000 3.701551 4.793707 3.798870 4.810751 2.557434 1.416485 3.555643 0.000000 3.701152 4.551696 3.568377 3.745925 2.560018 1.419830 3.199999 2.443570 0.000000 6.501936 2.942369 1.390753 1.256587 1.527156 2.535513 2.520797 3.686973 3.077650 0.000000 2.420056 6.076643 4.870632 5.943826 3.861628 2.462499 4.741077 1.412326 2.832670 4.872149 0.000000 2.420364 5.885692 4.687383 5.109393 3.861922 2.462942 4.478220 2.831484 1.410918 4.421772 2.466882 0.000000 1.409325 6.503089 5.209570 6.030851 4.332407 2.804567 5.080714 2.416032 2.416424 5.131977 1.404663 1.405529 0.000000 6.196144 2.734411 2.614729 3.157172 1.106478 2.159839 2.173095 2.622890 3.455029 2.121959 4.032774 4.621191 4.812447 0.000000 6.268829 2.130672 4.133951 2.835419 2.194060 2.773498 1.109417 3.967344 2.894201 2.823733 4.947088 4.128619 4.977031 3.092467 0.000000 6.302463 2.053242 4.575871 3.915341 2.179559 2.794263 1.101952 3.428271 3.564356 3.468138 4.532668 4.638668 5.008869 2.478223 1.797147 0.000000 4.585761 4.776120 3.974623 5.129151 2.759572 2.178089 3.756610 1.095752 3.438022 3.948680 2.170110 3.927218 3.410212 2.364305 4.424466 3.510026 0.000000 4.582913 4.340306 3.577727 3.182741 2.769265 2.185712 3.142464 3.440686 1.096534 2.878810 3.929167 2.166574 3.409475 3.824223 2.550776 3.748691 4.349224 0.000000 2.644818 6.905789 5.691666 6.927335 4.750441 3.461877 5.625148 2.194853 3.926075 5.803176 1.093636 3.448773 2.170399 4.733412 5.923097 5.292915 2.524358 5.022507 0.000000 2.643129 6.610119 5.416389 5.639127 4.752257 3.463407 5.234064 3.925009 2.194133 5.132161 3.448000 1.093785 2.170133 5.600874 4.694472 5.452721 5.020706 2.519644 4.335502 0.000000 8.202304 0.993605 3.919095 2.193142 2.754126 4.136377 1.995062 5.248829 4.663892 2.647561 6.519089 6.052830 6.822334 3.136910 2.332205 2.868610 5.326650 4.255177 7.416923 6.688046 0.000000 7.210036 4.731394 0.996096 2.397496 3.292052 3.883893 4.481310 4.756566 4.257810 1.966416 5.755730 5.342638 5.974942 3.530348 4.737808 5.386885 4.961017 4.078695 6.584173 5.942883 4.271510 0.000000 C9H9FO3 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 0 175.09290319999997 AuxInfo=1/0/N:8,9,11,12,7,6,13,5,10,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:22FOOO1CC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s2s5;s6;s6;s3s4s5;s8;s9;s1s11s12;s5;s7;s7;s8;s9;s11;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.6053328 0.4037523 0.3800248 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= 4656 NPrTT= 24171 LenC2= 4323 LenP2D= 15146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.77D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -672.835419978581 -672.804594691390 0.030825287191 -672.988586776324 -0.183992084934 -672.985450078533 0.003136697791 -673.064610358334 -0.079160279801 -673.074204691769 -0.009594333435 -673.074451658656 -0.000246966887 -673.074580589136 -0.000128930480 -673.074587845507 -0.000007256371 -673.074600928205 -0.000013082698 -673.074601009596 -0.000000081391 -673.074601066160 -0.000000056564 -673.074601097762 -0.000000031602 -673.074601106391 -0.000000008629 -673.074601106705 -0.000000000314 -673.074601106739 -0.000000000034 -673.074601106732 0.000000000007 -673.074601107 17 6.699705139235e+02 -3.113224174744e+03 1.002440229403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.96D-15 1.45D-09 XBig12= 2.46D+02 7.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 8.36D+01 1.90D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 4.98D-01 6.63D-02. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 2.87D-04 1.60D-03. 51 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 5.22D-08 2.56D-05. 7 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 6.46D-12 4.39D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.47D-15 6.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.361 -0.009 75.129 -5.163 -8.788 95.073 251.472 -4.285 117.062 -18.364 -26.851 201.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT824.100S 2018-03-16T07:16:00.000+01:00 -24.28048 -18.83166 -18.79133 -18.75858 -10.06040 -10.00115 -9.95626 -9.94472 -9.94151 -9.93165 -9.93162 -9.93082 -9.93056 -1.10874 -1.04039 -0.96001 -0.92842 -0.80873 -0.75063 -0.70438 -0.67545 -0.62355 -0.58392 -0.57046 -0.54249 -0.49710 -0.48060 -0.46441 -0.44545 -0.43708 -0.43210 -0.41973 -0.40156 -0.39849 -0.39647 -0.37724 -0.37093 -0.35739 -0.34313 -0.33807 -0.32746 -0.31351 -0.30048 -0.28199 -0.25737 -0.25174 -0.23597 -0.21972 -0.07860 -0.06234 -0.05213 0.02064 0.03941 0.05557 0.07220 0.09336 0.09512 0.10975 0.11975 0.13378 0.14025 0.14264 0.15009 0.15940 0.17224 0.18289 0.19890 0.21389 0.22684 0.24016 0.25765 0.26247 0.28654 0.29112 0.29916 0.30298 0.31474 0.32381 0.33293 0.34684 0.35137 0.35873 0.37074 0.38423 0.38968 0.40166 0.40698 0.41380 0.43678 0.45297 0.46029 0.47025 0.47935 0.49097 0.50898 0.53416 0.56587 0.59119 0.60293 0.62357 0.63326 0.64710 0.65791 0.70699 0.72051 0.75791 0.77856 0.78544 0.82095 0.84182 0.87911 0.88725 0.89171 0.89969 0.92143 0.92869 0.94657 0.96009 0.97257 1.02051 1.03506 1.06608 1.07958 1.12579 1.14812 1.16729 1.17415 1.17990 1.32767 1.34089 1.44927 1.58908 1.66092 1.71941 1.92282 22.24809 22.41456 22.48073 22.53969 22.54924 22.61323 22.65354 22.67788 22.75259 41.44370 41.49282 41.51864 52.98345 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 F O O O C C C C C C C C C H H H H H H H H H -0.203007 -0.442154 -0.390756 -0.254121 -0.353043 0.542293 -0.360054 -0.415185 -0.350753 0.162769 -0.357217 -0.367046 0.314586 0.272190 0.210323 0.236303 0.243097 0.246666 0.258922 0.258015 0.365100 0.383072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O O O C C C C C C C C C -0.203007 -0.077054 -0.007683 -0.254121 -0.080853 0.542293 0.086572 -0.172088 -0.104087 0.162769 -0.098295 -0.109031 0.314586 0.00000 -5.50766148e-02 6.42932515e-01 2.34952857e-01 1.39361270e+02 -8.62623313e-03 7.51294718e+01 -5.16290381e+00 -8.78764659e+00 9.50732431e+01 -4.9836 -0.0002 0.0002 0.0008 4.2975 11.7317 34.4672 38.7370 67.5129 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 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 34.4533 38.6727 67.5082 107.8263 151.0842 180.2877 219.0140 293.3903 314.3283 362.6572 393.9200 412.9701 464.2834 490.3108 532.3285 540.5320 563.6750 611.1223 631.8899 674.2897 725.1100 781.5189 798.8327 820.2122 834.4793 863.9254 943.3376 960.5609 981.3274 1001.3718 1007.8247 1030.5860 1090.3149 1105.3324 1156.9542 1173.9222 1197.8557 1206.9285 1235.9196 1268.4119 1300.0659 1331.0442 1346.8287 1376.9590 1387.3574 1411.1283 1461.7350 1494.6359 1601.7474 1612.0909 1632.0830 2979.1569 3025.0171 3090.5184 3130.5320 3139.6798 3174.6706 3177.5645 3510.1795 3522.9563 6.1517 6.0460 7.3961 4.9858 5.2552 7.2686 3.0788 7.8476 7.3430 6.3542 5.4777 2.9440 3.9763 3.6339 1.9235 1.3398 4.2857 1.7726 5.2137 2.8409 3.9116 5.6975 2.9255 1.2460 1.6300 3.8813 1.3772 1.3579 2.7725 2.7553 2.7071 3.7080 2.1298 1.3305 1.4939 1.3297 1.4450 2.4120 2.0769 1.5269 1.3105 1.7990 1.3226 1.3833 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