Gaussian 09 GINC-KIMIK2033 CBGUSER 000244753 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.5445095999999 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17030.inp" -scrdir="/scratch/" chk=000244753.chk nprocshared=4 mem=7GB #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 000244753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 11 12 13 13 13 6 10 10 10 6 7 8 10 14 11 15 12 16 11 12 13 17 18 19 20 21 1.7824 1.342 1.3382 1.34 1.4994 1.4026 1.4045 1.538 1.1246 1.3954 1.0919 1.3942 1.0899 1.4043 1.4053 1.4926 1.0891 1.0887 1.0986 1.0988 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 1 5 5 10 5 5 11 5 5 12 11 11 12 2 2 2 3 3 4 7 7 9 8 8 9 9 9 9 19 19 20 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 8 8 5 10 14 10 14 14 11 15 15 12 16 16 12 13 13 3 4 6 4 6 6 9 17 17 9 18 18 19 20 21 20 21 21 121.4501 118.9286 119.6213 111.1396 104.9027 106.9266 112.856 110.8586 109.8407 120.0883 120.5519 119.3596 120.2149 120.3237 119.4609 119.2977 120.3758 120.3221 104.197 104.4493 112.6392 104.8577 114.5152 115.0434 120.4592 119.5649 119.9758 120.3182 119.7122 119.9696 112.4662 112.4182 110.6891 106.8319 107.0789 107.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 5 5 16 16 12 12 13 13 11 11 13 13 11 11 11 12 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 13 1 10 14 1 10 14 11 15 11 15 12 16 12 16 2 3 4 2 3 4 2 3 4 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 19 20 21 19 20 21 -39.7168 77.813 -158.4922 140.2995 -102.1706 21.5242 -179.8697 0.2987 0.1138 -179.7178 179.777 0.0393 -0.207 -179.9446 -60.8491 57.9841 179.595 178.0083 -63.1585 58.4524 53.7533 172.5865 -65.8026 0.0806 -179.9231 179.9143 -0.0895 0.1059 -179.9011 179.8458 -0.1612 -0.1813 179.8224 -179.4179 0.5859 0.0879 -179.9051 179.3249 -0.6681 -150.7471 -30.1127 89.5249 30.0242 150.6586 -89.7038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4443 LenP2D= 15091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.81D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00505 0.00553 0.01525 0.01599 0.02023 0.02074 0.02082 0.02097 0.02107 0.02120 0.02125 0.04653 0.05904 0.07158 0.07297 0.07863 0.08589 0.11074 0.15781 0.15951 0.16000 0.16002 0.16018 0.16035 0.16068 0.18179 0.18815 0.21980 0.22628 0.23100 0.24145 0.24818 0.25004 0.25164 0.27255 0.29811 0.31473 0.32828 0.33463 0.33647 0.33817 0.33872 0.34701 0.34833 0.34934 0.35045 0.36539 0.41426 0.41806 0.42761 0.45086 0.45300 0.46417 0.46984 0.50066 0.57162 RFO step: Lambda=-2.06784708D-07. 1 2 3 0.00202758 0.00000414 0.00000000 0.00000399 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.61349 2.66350 2.66169 2.68055 2.84201 2.68217 2.67857 2.90311 2.07998 2.66042 2.06762 2.66498 2.07272 2.68478 2.67988 2.86723 2.07197 2.07155 2.08595 2.08618 2.09281 2.13719 2.07029 2.07563 1.94956 1.86655 1.81249 2.01746 1.94191 1.86206 2.09637 2.09475 2.09204 2.10461 2.09081 2.08774 2.06051 2.10996 2.11250 1.86711 1.85597 1.95509 1.86354 1.99918 1.91530 2.11878 2.08346 2.08094 2.11041 2.08700 2.08578 1.94784 1.94688 1.93391 1.88792 1.87256 1.87130 -1.18316 0.95621 3.08330 1.94541 -2.19840 -0.07131 3.13791 0.00314 0.00938 -3.12540 -3.13953 0.00940 -0.01049 3.13844 -1.06605 1.06444 -3.12330 3.03431 -1.11839 0.97705 0.86506 2.99555 -1.19220 -0.00593 3.13764 3.12886 -0.01076 0.00811 -3.13363 -3.14081 0.00063 0.00330 -3.14027 -3.11623 0.02339 -0.00436 3.13738 3.11514 -0.02630 -2.66585 -0.55176 1.53168 0.49846 2.61255 -1.58720 -0.00005 0.00016 0.00018 -0.00001 0.00002 0.00005 -0.00004 -0.00009 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00007 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00007 -0.00003 0.00003 -0.00004 0.00006 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00054 0.00060 0.00065 -0.00053 0.00004 -0.00001 0.00008 -0.00008 0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00005 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00012 0.00026 0.00028 -0.00022 -0.00011 -0.00028 -0.00002 0.00005 -0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00005 -0.00002 -0.00047 0.00008 0.00010 0.00022 -0.00002 0.00010 0.00004 -0.00010 0.00006 0.00003 0.00002 -0.00005 -0.00005 -0.00004 -0.00009 0.00012 0.00007 0.00001 -0.00110 -0.00081 -0.00144 -0.00143 -0.00115 -0.00178 -0.00011 -0.00006 0.00022 0.00028 0.00016 -0.00003 -0.00016 -0.00036 -0.00121 -0.00177 -0.00143 -0.00142 -0.00198 -0.00164 -0.00090 -0.00147 -0.00113 -0.00011 -0.00008 -0.00016 -0.00013 -0.00001 0.00002 0.00018 0.00021 -0.00006 -0.00009 0.00006 0.00003 0.00012 0.00009 0.00000 -0.00003 -0.00211 -0.00202 -0.00210 -0.00199 -0.00190 -0.00198 -0.00019 0.00016 0.00020 -0.00015 0.00011 0.00008 -0.00012 -0.00017 0.00009 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00007 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00002 -0.00024 0.00033 -0.00015 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00006 0.00002 -0.00010 -0.00006 -0.00019 -0.00015 0.00013 0.00035 -0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00003 -0.00040 -0.00017 -0.00001 -0.00035 -0.00012 0.00005 -0.00011 0.00002 -0.00016 -0.00004 0.00008 0.00016 0.00013 0.00021 0.00062 0.00043 0.00059 0.00040 0.00022 0.00037 0.00035 0.00017 0.00032 0.00011 0.00004 -0.00002 -0.00008 -0.00004 -0.00001 -0.00012 -0.00009 -0.00002 0.00005 -0.00021 -0.00015 -0.00002 -0.00004 0.00018 0.00015 -0.00246 -0.00251 -0.00254 -0.00266 -0.00271 -0.00274 -0.00073 0.00077 0.00085 -0.00068 0.00015 0.00006 -0.00004 -0.00025 0.00010 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00005 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00007 -0.00008 0.00000 0.00012 0.00024 0.00004 0.00011 -0.00026 -0.00025 -0.00001 0.00007 -0.00005 -0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00000 -0.00057 0.00002 -0.00009 0.00006 0.00011 0.00046 -0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00004 -0.00004 -0.00009 0.00007 0.00013 -0.00002 -0.00149 -0.00099 -0.00145 -0.00178 -0.00127 -0.00173 -0.00022 -0.00004 0.00006 0.00024 0.00024 0.00012 -0.00004 -0.00015 -0.00059 -0.00134 -0.00085 -0.00101 -0.00177 -0.00127 -0.00055 -0.00130 -0.00081 0.00000 -0.00004 -0.00018 -0.00022 -0.00005 0.00001 0.00006 0.00012 -0.00008 -0.00005 -0.00016 -0.00012 0.00011 0.00005 0.00018 0.00012 -0.00457 -0.00453 -0.00464 -0.00465 -0.00461 -0.00472 3.61276 2.66427 2.66254 2.67987 2.84216 2.68223 2.67853 2.90287 2.08007 2.66042 2.06758 2.66496 2.07271 2.68474 2.67986 2.86728 2.07198 2.07155 2.08589 2.08618 2.09279 2.13727 2.07021 2.07563 1.94968 1.86680 1.81253 2.01756 1.94164 1.86182 2.09636 2.09482 2.09199 2.10460 2.09077 2.08780 2.06052 2.10995 2.11250 1.86654 1.85598 1.95499 1.86361 1.99928 1.91575 2.11877 2.08343 2.08098 2.11043 2.08703 2.08573 1.94780 1.94683 1.93382 1.88799 1.87268 1.87129 -1.18465 0.95523 3.08185 1.94363 -2.19967 -0.07305 3.13769 0.00309 0.00944 -3.12516 -3.13929 0.00953 -0.01053 3.13829 -1.06663 1.06310 -3.12415 3.03329 -1.12016 0.97578 0.86451 2.99425 -1.19300 -0.00593 3.13760 3.12868 -0.01097 0.00806 -3.13362 -3.14075 0.00075 0.00322 -3.14031 -3.11639 0.02327 -0.00425 3.13743 3.11532 -0.02618 -2.67042 -0.55629 1.52704 0.49382 2.60794 -1.59191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000031 0.009640 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679345e-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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 11 12 13 13 13 6 10 10 10 6 7 8 10 14 11 15 12 16 11 12 13 17 18 19 20 21 1.9122 1.4095 1.4085 1.4185 1.5039 1.4193 1.4174 1.5363 1.1007 1.4078 1.0941 1.4102 1.0968 1.4207 1.4181 1.5173 1.0964 1.0962 1.1038 1.104 1.1075 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 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 6 6 7 1 1 1 5 5 10 5 5 11 5 5 12 11 11 12 2 2 2 3 3 4 7 7 9 8 8 9 9 9 9 19 19 20 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 7 8 8 5 10 14 10 14 14 11 15 15 12 16 16 12 13 13 3 4 6 4 6 6 9 17 17 9 18 18 19 20 21 20 21 21 122.4521 118.6189 118.9249 111.7015 106.9457 103.8481 115.5919 111.2631 106.6884 120.1134 120.0204 119.8651 120.5854 119.7947 119.6185 118.0587 120.8917 121.0372 106.9774 106.339 112.0182 106.7731 114.5445 109.7384 121.397 119.3736 119.2292 120.9177 119.5762 119.5061 111.6032 111.5477 110.8047 108.1697 107.2896 107.2178 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 14 14 14 5 5 15 15 5 5 16 16 12 12 13 13 11 11 13 13 11 11 11 12 12 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 13 1 10 14 1 10 14 11 15 11 15 12 16 12 16 2 3 4 2 3 4 2 3 4 9 17 9 17 9 18 9 18 7 17 7 17 8 18 8 18 19 20 21 19 20 -67.7901 54.7869 176.66 111.4639 -125.9591 -4.086 179.7892 0.1798 0.5373 -179.072 -179.8818 0.5388 -0.601 179.8196 -61.08 60.9882 -178.9518 173.8529 -64.079 55.9811 49.5641 171.6322 -68.3078 -0.3397 179.7737 179.2703 -0.6164 0.4647 -179.544 -179.9552 0.0361 0.1892 -179.9239 -178.5468 1.34 -0.2498 179.7588 178.4843 -1.507 -152.7421 -31.6135 87.7586 28.5597 149.6883 -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 0 200.5445095999999 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956010 0.000000 2.955820 2.114851 0.000000 3.898102 2.119894 2.122668 0.000000 2.711616 3.717187 3.005230 2.975050 0.000000 1.782449 2.399100 2.421620 2.430201 1.499361 0.000000 3.065153 4.494879 3.165166 3.829910 1.402594 2.531769 0.000000 3.921873 4.592437 4.144773 3.438570 1.404523 2.501616 2.426384 0.000000 5.240979 6.406959 5.219581 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0.05677 -0.00207 -0.01158 0.00329 0.00441 -0.00276 -0.00626 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97422 1.01117 1.08696 0.92387 1.80148 1.79980 1.78715 0.22707 0.22749 0.22854 0.91122 0.88688 0.72631 0.90060 0.87684 0.60165 1.13095 0.86128 1.02918 0.89205 1.12741 1.40962 1.41136 0.29731 0.47962 0.49007 1.13095 0.86129 1.02972 0.88897 1.41685 1.26838 1.26388 0.49031 0.38508 0.38294 1.13095 0.86128 1.03033 0.88793 1.41179 1.31895 1.21639 0.48562 0.42753 0.35545 1.17431 0.81401 0.75071 0.34543 0.86555 0.83329 0.92238 -0.19225 0.09868 -0.14255 1.17431 0.81392 0.71347 0.89805 0.91502 0.87712 0.83431 0.14125 0.21192 0.21273 1.17436 0.81398 0.75416 0.53445 0.93120 0.77454 0.91956 0.07720 0.18485 0.14370 1.17437 0.81401 0.75477 0.53610 0.92375 0.79005 0.91203 0.09818 0.24009 0.16390 1.17441 0.81402 0.76234 0.36601 0.90874 0.77277 0.90454 -0.11454 0.13031 -0.18304 1.17466 0.81390 0.82828 0.16923 0.79618 0.85066 0.72223 0.07468 0.06530 0.07847 1.17436 0.81402 0.75273 0.54170 0.91883 0.79483 0.91626 0.08115 0.24120 0.16023 1.17436 0.81403 0.75223 0.53820 0.92193 0.79281 0.91616 0.12579 0.21217 0.14512 1.17416 0.81431 0.72455 0.72382 0.88512 0.92763 0.93911 0.14608 0.23039 0.25193 0.49787 0.18084 0.51372 0.22479 0.51885 0.24413 0.51853 0.23984 0.51887 0.23935 0.51192 0.25866 0.51178 0.25770 0.50858 0.25079 -3.7418 0.9767 -0.7407 3.9374 -80.2463 -83.9975 -77.3233 3.6005 -0.7768 -5.2325 0.2761 -3.4751 3.1991 3.6005 -0.7768 -5.2325 -74.7859 -31.6848 -22.7747 -3.2478 -12.7736 -9.4496 -12.4677 -7.2169 -11.3270 0.4588 -2686.1708 -452.9078 -515.5958 -69.4091 -20.7519 -80.8969 -53.8074 -19.5684 -64.7308 -533.7033 -525.0041 -160.9358 -28.8924 -18.8293 -16.9666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.5445095999999 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101037 0.000000 3.144758 2.264915 0.000000 4.078048 2.263533 2.269170 0.000000 2.836366 3.799853 3.104894 2.949238 0.000000 1.912176 2.443407 2.478246 2.417462 1.503927 0.000000 3.437828 4.512695 3.056158 3.537338 1.419342 2.562644 0.000000 3.830678 4.786575 4.440768 3.730276 1.417437 2.512575 2.443307 0.000000 5.380297 6.571100 5.408166 5.171621 2.860134 4.363423 2.466672 2.460697 0.000000 2.780095 1.409465 1.408507 1.418485 2.572529 1.536261 3.165487 3.687124 5.233379 0.000000 4.699824 5.871217 4.356124 4.619949 2.449812 3.845154 1.407836 2.811348 1.420724 4.495244 0.000000 4.998415 6.087615 5.418486 4.772738 2.456039 3.817767 2.821655 1.410246 1.418132 4.879767 2.434124 0.000000 6.824372 8.069929 6.806561 6.564627 4.377216 5.880400 3.856296 3.854126 1.517271 6.715868 2.556176 2.555780 0.000000 2.423926 2.588407 3.371514 2.699816 2.161922 1.100677 3.469894 2.592496 4.850492 2.131371 4.611299 4.001231 6.338960 0.000000 3.319732 4.275563 2.433580 3.594103 2.183020 2.792345 1.094136 3.438264 3.453015 3.005927 2.170993 3.915723 4.726199 3.854087 0.000000 4.015756 4.770338 4.935262 3.916753 2.181104 2.707990 3.439628 1.096836 3.449222 3.918275 3.908164 2.172736 4.727299 2.317198 4.349149 0.000000 5.406055 6.573984 4.788444 5.338468 3.439506 4.727308 2.167594 3.907776 2.177597 5.199555 1.096438 3.428931 2.756934 5.585356 2.490507 5.004598 0.000000 5.861210 6.911264 6.433904 5.568400 3.444850 4.683840 3.917848 2.171768 2.178097 5.780389 3.431005 1.096217 2.762247 4.667942 5.011929 2.493399 4.339450 0.000000 7.477003 8.535541 7.461738 6.903263 4.899664 6.371438 4.619076 4.109983 2.180326 7.215105 3.435581 2.717978 1.103835 6.675594 5.566724 4.807322 3.760253 2.510445 0.000000 7.342824 8.415621 6.923049 6.808324 4.895786 6.382054 4.114792 4.606752 2.179728 7.020134 2.728088 3.424654 1.103959 6.956724 4.814209 5.553825 2.525841 3.749032 1.788063 0.000000 7.020725 8.640969 7.381292 7.339736 4.869857 6.343719 4.336985 4.351289 2.173071 7.319984 3.070713 3.093318 1.107465 6.805348 5.157181 5.185264 3.167920 3.213579 1.780889 1.780166 0.000000 1.2720848 0.3852997 0.3563777 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4411 LenP2D= 14951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.14D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1106.28846340705 -1106.33840897652 -0.049945569471 -1106.50200018624 -0.163591209727 -1106.50460820920 -0.002608022951 -1106.51621986075 -0.011611651558 -1106.51707196318 -0.000852102429 -1106.51709221105 -0.000020247869 -1106.51709682288 -0.000004611825 -1106.51708809149 0.000008731383 -1106.51708826831 -0.000000176818 -1106.51708818005 0.000000088260 -1106.51708836315 -0.000000183096 -1106.51708836621 -0.000000003056 -1106.51708836627 -0.000000000063 -1106.51708836628 -0.000000000015 -1106.51708837 15 1.103243551536e+03 -4.458577306408e+03 1.326077079784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47212070e+00 3.84247619e-01 -2.91402818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014960686 0.025306331 0.036250989 0.064324683 0.031681632 -0.007225112 -0.014978354 -0.039184598 0.058279276 -0.028845181 -0.023745207 -0.060102312 0.001979023 0.001833130 -0.004804158 -0.005711125 -0.003258526 -0.030791804 0.004111999 -0.003706355 0.008173584 0.004743108 0.003592674 -0.004507196 -0.005619026 -0.002601648 -0.001812568 -0.014348322 0.026797514 0.000926851 0.000522126 -0.001580032 0.003080753 -0.003482708 -0.000375100 -0.003088132 -0.012757939 -0.003058624 0.000550836 -0.000149189 -0.013740633 0.007126200 0.001991177 0.000697932 0.000763854 0.002657943 0.002012492 -0.003399182 -0.002426699 -0.002113887 0.003366226 -0.003387860 0.000364987 -0.003515118 -0.000631614 0.000276264 -0.003946570 0.000283291 -0.002160537 0.003247398 -0.003236018 0.002962189 0.001426185 0.064324683 0.017928357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.54163492760 -1106.54166432165 -0.000029394058 -1106.54166401657 0.000000305079 -1106.54166450227 -0.000000485697 -1106.54166450994 -0.000000007668 -1106.54166451241 -0.000000002474 -1106.54166451255 -0.000000000140 -1106.54166451254 0.000000000013 -1106.54166451 8 1.102216631511e+03 -4.409065741167e+03 1.302053757051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74386 1.22399 0.97455 1.01164 1.08769 0.92882 1.80165 1.79237 1.79272 0.22762 0.22869 0.22852 0.90685 0.78517 0.79142 0.94300 0.77891 0.76262 1.13103 0.86123 1.03263 0.90935 1.11926 1.39396 1.39579 0.33225 0.48083 0.49048 1.13103 0.86124 1.03168 0.91094 1.41217 1.34310 1.15487 0.49641 0.45190 0.35680 1.13104 0.86122 1.03307 0.90713 1.39861 1.24892 1.25845 0.49180 0.40380 0.42092 1.17434 0.81406 0.75211 0.36131 0.86296 0.83867 0.90222 -0.20276 0.07379 -0.15456 1.17444 0.81390 0.71864 0.89791 0.90147 0.80299 0.86889 0.13400 0.13316 0.27420 1.17439 0.81400 0.75478 0.55282 0.93069 0.78749 0.89227 0.08753 0.18072 0.14750 1.17441 0.81403 0.75531 0.55417 0.91902 0.79871 0.88852 0.10565 0.22405 0.17971 1.17446 0.81404 0.76183 0.39555 0.90283 0.78059 0.87622 -0.11659 0.09916 -0.12683 1.17492 0.81384 0.82378 0.24855 0.77519 0.80901 0.68504 0.07330 0.05932 0.07518 1.17439 0.81404 0.75256 0.55450 0.91333 0.80748 0.89151 0.05908 0.23562 0.16827 1.17439 0.81406 0.75213 0.55011 0.91768 0.80259 0.89307 0.12527 0.19861 0.14819 1.17419 0.81433 0.72367 0.73141 0.87173 0.92684 0.93554 0.14506 0.23179 0.24630 0.50663 0.17555 0.51281 0.22530 0.51559 0.25225 0.51514 0.24822 0.51540 0.24698 0.50955 0.26190 0.50924 0.26052 0.50561 0.25270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl F F F C C C C C C C C C H H H H H H H H -0.010107 -0.146799 -0.150150 -0.154947 0.577860 -0.719595 -0.322190 -0.413567 0.438743 0.461861 -0.370794 -0.376093 -0.800859 0.317823 0.261894 0.232164 0.236648 0.237624 0.228545 0.230238 0.241699 0.00000 -1.67502701e+00 1.42584826e-01 -4.23004834e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2575 0.3624 -1.0752 4.4061 -79.6254 -85.3112 -77.7248 2.1476 -1.5991 -6.1905 1.2617 -4.4241 3.1624 2.1476 -1.5991 -6.1905 -85.9458 -49.9536 -24.5290 -8.7257 -18.7663 -10.5796 -12.1446 -11.2540 -8.6341 2.3761 -2772.2667 -618.1349 -436.0354 -103.7154 -40.8974 -110.2336 -28.9316 -43.7720 -44.5226 -581.1652 -529.2100 -165.8895 -25.0239 -21.0042 -28.6456 0 -1106.5416645 9.859E-9 6.148E-5 0.9380482,-3.2892047,2.3511565,1.5966778,-1.188873,-4.6024949 C01 [X(C9H8Cl1F3)] -1.675027 0.1425848 -0.4230048 @ -0.000010647 -0.000040112 -0.000025207 0.000159033 0.000010324 -0.000010478 0.000053191 -0.000093444 0.000151305 0.000022706 -0.000008312 0.000018412 -0.000040786 0.000048064 -0.000084373 0.000074366 -0.000091579 0.000071105 -0.000026800 -0.000042677 0.000046809 0.000031698 -0.000004976 0.000021594 0.000035579 0.000029782 -0.000028725 -0.000274377 0.000164290 -0.000164025 0.000013271 0.000019770 0.000020297 -0.000016405 -0.000030272 0.000009891 -0.000031194 -0.000005747 -0.000014276 0.000003884 0.000021020 -0.000014444 -0.000018831 0.000008621 -0.000007051 0.000004368 0.000002328 0.000010085 -0.000005973 -0.000000467 -0.000007188 0.000004012 0.000005689 0.000007007 0.000007762 0.000021755 0.000004763 0.000003831 -0.000004508 -0.000020839 0.000011312 -0.000009549 0.000015338 200.5445095999999 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244753 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8ClF3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.5445095999999 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10778.inp" -scrdir="/scratch/" chk=000244753-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 000244753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 3 1 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000262 0.000067 0.150373 0.037685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.499972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.2537012972 154 356 154 53 53 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 21 21 21 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 0 200.5445095999999 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.101037 0.000000 3.144757 2.264915 0.000000 4.078048 2.263533 2.269171 0.000000 2.836365 3.799853 3.104895 2.949239 0.000000 1.912175 2.443407 2.478246 2.417462 1.503927 0.000000 3.437828 4.512695 3.056159 3.537339 1.419342 2.562644 0.000000 3.830678 4.786575 4.440768 3.730276 1.417437 2.512575 2.443307 0.000000 5.380297 6.571100 5.408166 5.171621 2.860134 4.363423 2.466672 2.460697 0.000000 2.780095 1.409464 1.408507 1.418486 2.572530 1.536262 3.165488 3.687124 5.233379 0.000000 4.699824 5.871217 4.356124 4.619949 2.449812 3.845154 1.407836 2.811348 1.420723 4.495245 0.000000 4.998415 6.087615 5.418487 4.772738 2.456040 3.817767 2.821655 1.410247 1.418132 4.879768 2.434124 0.000000 6.824372 8.069929 6.806561 6.564627 4.377216 5.880399 3.856295 3.854125 1.517271 6.715868 2.556175 2.555779 0.000000 2.423926 2.588407 3.371515 2.699816 2.161923 1.100678 3.469895 2.592496 4.850492 2.131372 4.611300 4.001232 6.338960 0.000000 3.319732 4.275562 2.433579 3.594103 2.183020 2.792344 1.094136 3.438264 3.453016 3.005927 2.170994 3.915723 4.726199 3.854088 0.000000 4.015756 4.770338 4.935262 3.916753 2.181105 2.707990 3.439629 1.096837 3.449222 3.918276 3.908164 2.172736 4.727299 2.317198 4.349149 0.000000 5.406055 6.573983 4.788445 5.338468 3.439505 4.727307 2.167593 3.907775 2.177597 5.199555 1.096437 3.428931 2.756934 5.585356 2.490507 5.004598 0.000000 5.861210 6.911264 6.433905 5.568400 3.444850 4.683840 3.917848 2.171768 2.178096 5.780390 3.431005 1.096217 2.762246 4.667942 5.011929 2.493400 4.339450 0.000000 7.477002 8.535540 7.461738 6.903263 4.899663 6.371438 4.619075 4.109983 2.180326 7.215105 3.435581 2.717978 1.103835 6.675595 5.566725 4.807321 3.760253 2.510444 0.000000 7.342824 8.415621 6.923050 6.808325 4.895786 6.382054 4.114792 4.606751 2.179728 7.020135 2.728088 3.424653 1.103959 6.956725 4.814210 5.553826 2.525841 3.749031 1.788063 0.000000 7.020726 8.640969 7.381292 7.339737 4.869857 6.343719 4.336985 4.351289 2.173071 7.319985 3.070713 3.093319 1.107465 6.805349 5.157182 5.185264 3.167920 3.213579 1.780890 1.780166 0.000000 C9H8ClF3 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 0 200.5445095999999 AuxInfo=1/0/N:13,11,12,7,8,9,5,6,10,1,2,3,4/E:(2,3)(4,5)(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:21ClFFFC3CC3C3C3CC3C3CHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2s3s4s6;s7s9;s8s9;s9;s6;s7;s8;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2720849 0.3852997 0.3563777 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= 4851 NPrTT= 24606 LenC2= 4411 LenP2D= 14951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.14D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1106.31145026198 -1106.31094893380 0.000501328173 -1106.51580301445 -0.204854080645 -1106.52453736803 -0.008734353578 -1106.53974418411 -0.015206816079 -1106.54157324639 -0.001829062280 -1106.54165635608 -0.000083109690 -1106.54166906619 -0.000012710118 -1106.54168852353 -0.000019457338 -1106.54168860587 -0.000000082341 -1106.54168874935 -0.000000143475 -1106.54168885442 -0.000000105076 -1106.54168886340 -0.000000008982 -1106.54168886370 -0.000000000296 -1106.54168886371 -0.000000000014 -1106.54168886373 -0.000000000018 -1106.54168886 16 1.102216435181e+03 -4.409065525704e+03 1.302053700362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096375. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.11D-15 1.52D-09 XBig12= 2.83D+02 1.18D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 6.56D+01 2.19D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 2.37D-01 7.81D-02. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 1.28D-04 1.79D-03. 48 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 2.48D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 1.97D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 5.92D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.034 -15.511 74.894 0.484 1.867 98.382 256.288 -36.121 126.356 4.959 3.899 202.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.600S 2018-01-24T02:30:34.000+01:00 -100.70585 -24.31578 -24.31339 -24.31286 -10.16578 -10.00674 -9.94330 -9.93690 -9.92970 -9.92507 -9.92211 -9.92097 -9.90632 -9.18429 -7.01073 -6.99622 -6.99593 -1.20122 -1.12490 -1.12167 -0.82022 -0.78733 -0.72658 -0.69575 -0.69465 -0.64291 -0.59809 -0.57182 -0.54731 -0.52947 -0.52673 -0.50140 -0.46525 -0.43726 -0.42548 -0.40296 -0.40016 -0.39600 -0.39199 -0.38976 -0.38711 -0.36663 -0.36495 -0.36299 -0.35327 -0.35106 -0.32920 -0.32584 -0.31414 -0.27368 -0.27130 -0.24493 -0.23488 -0.09115 -0.05650 -0.03437 0.02445 0.03694 0.05371 0.07629 0.08052 0.08832 0.10725 0.12133 0.12990 0.14073 0.14804 0.15018 0.16127 0.16859 0.19053 0.19989 0.22290 0.23406 0.24293 0.25565 0.26032 0.27800 0.29332 0.30579 0.31707 0.33080 0.33312 0.33887 0.34732 0.35459 0.36449 0.37550 0.38935 0.39821 0.40611 0.41285 0.42183 0.42650 0.46000 0.48140 0.48694 0.51112 0.53896 0.60781 0.61309 0.63543 0.64591 0.65453 0.69393 0.71236 0.72788 0.75156 0.75772 0.76945 0.79243 0.86544 0.87617 0.90010 0.91296 0.92695 0.95063 0.95780 0.96231 0.97396 1.00562 1.02957 1.05808 1.06221 1.06989 1.10421 1.11972 1.13875 1.16047 1.20625 1.26308 1.27446 1.33634 1.45724 1.80282 1.86443 2.10125 5.89683 5.90132 5.91598 8.67580 22.23007 22.33754 22.50468 22.55229 22.57109 22.61858 22.64299 22.69099 22.76616 52.90375 52.93035 53.02405 217.55079 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 Cl F F F C C C C C C C C C H H H H H H H H -0.010085 -0.146797 -0.150158 -0.154945 0.577443 -0.719627 -0.321815 -0.413545 0.438724 0.461884 -0.370749 -0.376116 -0.800836 0.317857 0.261847 0.232166 0.236641 0.237618 0.228544 0.230244 0.241703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F F F C C C C C C C C C -0.010085 -0.146797 -0.150158 -0.154945 0.577443 -0.401770 -0.059968 -0.181379 0.438724 0.461884 -0.134107 -0.138497 -0.100346 0.00000 1.67441239e+00 1.29071469e-01 4.30002385e-01 1.50033598e+02 -1.55106983e+01 7.48942967e+01 4.84182875e-01 1.86744327e+00 9.83819266e+01 -7.6622 -0.0026 -0.0025 0.0006 5.0879 7.2832 14.5748 26.9105 56.2895 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 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