Gaussian 09 GINC-KIMIK2080 CBGUSER 000111561 EM64L-G09RevD.01 9-Aug-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 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24141.inp" -scrdir="/scratch/" chk=000111561.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 000111561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 5 4 9 6 8 10 5 7 6 13 8 12 14 11 15 16 17 18 19 20 21 22 1.7252 1.3632 1.4258 1.3949 1.3949 1.4913 1.3949 1.3949 1.3948 1.0877 1.3949 1.0865 1.0867 1.5138 1.0972 1.0955 1.0954 1.0953 1.0945 1.0937 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 8 2 2 5 1 1 4 3 3 5 4 4 8 3 3 7 2 2 2 11 11 15 3 3 3 17 17 18 9 9 9 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 8 10 10 5 7 7 4 6 6 5 13 13 8 12 12 7 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.0033 120.0056 120.0268 119.9676 121.2685 118.7291 120.0024 120.9669 119.0363 119.9968 120.0008 119.7936 120.2055 120.0037 120.9144 119.0798 119.9907 120.7088 119.3005 109.0081 111.0322 108.9887 109.1562 109.8067 108.8367 111.0674 111.2467 110.0681 106.9745 108.7442 108.638 110.959 110.636 110.5905 108.821 108.8305 106.8895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 4 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 7 7 2 2 5 5 1 1 4 4 4 4 12 12 2 2 2 15 15 15 16 16 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 5 7 11 15 16 5 13 5 13 7 14 7 14 17 18 19 17 18 19 1 6 1 6 8 12 8 12 3 13 3 13 3 14 3 14 20 21 22 20 21 22 20 21 22 119.9609 -59.9992 -150.5994 -30.3146 89.5622 -0.005 -179.8829 179.9732 0.0953 -0.0094 -179.9951 -179.9876 0.0267 32.7935 151.8355 -87.6937 -147.2283 -28.1863 92.2845 0.0337 -179.979 179.9933 -0.0194 179.9656 -0.5657 0.005 179.4737 -179.993 -0.1156 0.0194 179.8969 0.0094 179.9953 -179.469 0.5168 -179.3221 -58.4311 59.8054 59.2444 -179.8646 -61.6281 -59.9911 60.8999 179.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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= 4278 NPrTT= 21173 LenC2= 4002 LenP2D= 13652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00240 0.00466 0.01675 0.01728 0.02100 0.02144 0.02156 0.02160 0.02172 0.02213 0.02322 0.02460 0.05377 0.05669 0.05720 0.05806 0.07058 0.07229 0.10796 0.13854 0.14982 0.15385 0.15746 0.15970 0.16004 0.16037 0.16094 0.16218 0.16386 0.18709 0.21530 0.22652 0.23220 0.24416 0.25256 0.25660 0.27355 0.30347 0.32464 0.33945 0.34084 0.34124 0.34178 0.34234 0.34319 0.34463 0.34502 0.34824 0.35165 0.35315 0.35503 0.37053 0.41781 0.42467 0.45178 0.46239 0.47574 0.49022 0.51952 RFO step: Lambda=-8.35154136D-10. 1 2 3 0.00094638 0.00000124 0.00000000 0.00000120 0.00000000 0.00000000 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 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 3.43777 2.63739 2.79252 2.68610 2.67165 2.87027 2.68465 2.67829 2.64986 2.06982 2.67149 2.06701 2.07133 2.88355 2.09682 2.09674 2.09057 2.08547 2.09051 2.08856 2.08446 2.08446 2.05458 2.05622 2.10124 2.12572 2.04596 2.18205 2.05517 2.07985 2.07938 2.12396 2.10590 2.09866 2.07863 2.10301 2.09723 2.08294 2.12211 2.08492 2.07615 1.86000 1.90861 1.90847 1.94435 1.94438 1.89743 1.94529 1.94223 1.94547 1.87877 1.86953 1.87900 1.92095 1.93052 1.93059 1.89559 1.89557 1.88970 -3.14061 0.00075 3.13894 -1.04051 1.03525 0.00005 -3.14153 -3.14132 0.00029 -0.00019 3.14114 3.14117 -0.00068 1.04651 -3.13924 -1.04138 -2.09484 0.00259 2.10045 -0.00077 3.14099 3.14104 -0.00039 -3.14112 0.00029 0.00024 -3.14153 -3.14118 0.00040 0.00025 -3.14136 0.00005 -3.14129 -3.14137 0.00048 3.14138 -1.04705 1.04660 1.06076 -3.12767 -1.03402 -1.06134 1.03342 3.12707 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 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 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00004 0.00006 0.00013 0.00015 -0.00007 -0.00005 -0.00016 -0.00013 0.00282 0.00278 0.00284 0.00290 0.00287 0.00293 -0.00002 -0.00001 -0.00006 -0.00005 -0.00003 0.00003 0.00002 0.00007 0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00004 0.00007 0.00006 0.00007 0.00008 0.00007 0.00007 0.00005 0.00004 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00007 0.00008 0.00006 0.00009 0.00011 0.00008 0.00006 0.00006 0.00006 0.00006 -0.00004 -0.00007 -0.00004 -0.00007 -0.00005 0.00000 -0.00004 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 0.00008 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00016 0.00013 -0.00006 -0.00001 -0.00017 -0.00012 0.00288 0.00286 0.00290 0.00300 0.00298 0.00301 0.00004 0.00005 0.00000 0.00001 -0.00007 -0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00005 0.00000 0.00002 -0.00003 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 3.43777 2.63741 2.79250 2.68612 2.67164 2.87027 2.68465 2.67828 2.64984 2.06982 2.67151 2.06701 2.07133 2.88356 2.09682 2.09674 2.09059 2.08546 2.09050 2.08856 2.08446 2.08447 2.05457 2.05622 2.10121 2.12575 2.04595 2.18206 2.05517 2.07985 2.07937 2.12396 2.10589 2.09866 2.07863 2.10300 2.09725 2.08293 2.12212 2.08492 2.07615 1.86000 1.90862 1.90847 1.94434 1.94438 1.89743 1.94530 1.94221 1.94548 1.87876 1.86950 1.87903 1.92095 1.93052 1.93060 1.89559 1.89557 1.88969 -3.14057 0.00083 3.13892 -1.04053 1.03523 0.00010 -3.14151 -3.14116 0.00043 -0.00026 3.14113 3.14099 -0.00081 1.04939 -3.13638 -1.03849 -2.09185 0.00557 2.10346 -0.00073 3.14105 3.14104 -0.00037 -3.14119 0.00026 0.00021 -3.14152 -3.14119 0.00041 0.00022 -3.14136 0.00010 -3.14129 -3.14135 0.00045 3.14145 -1.04697 1.04668 1.06083 -3.12760 -1.03395 -1.06126 1.03349 3.12714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.004989 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.641884e-09 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 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 5 4 9 6 8 10 5 7 6 13 8 12 14 11 15 16 17 18 19 20 21 22 1.8192 1.3956 1.4777 1.4214 1.4138 1.5189 1.4207 1.4173 1.4022 1.0953 1.4137 1.0938 1.0961 1.5259 1.1096 1.1095 1.1063 1.1036 1.1062 1.1052 1.103 1.1031 -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 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 4 6 6 8 2 2 5 1 1 4 3 3 5 4 4 8 3 3 7 2 2 2 11 11 15 3 3 3 17 17 18 9 9 9 20 20 21 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 8 10 10 5 7 7 4 6 6 5 13 13 8 12 12 7 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 117.7187 117.8129 120.3922 121.7949 117.2251 125.0225 117.7524 119.1665 119.1395 121.694 120.6589 120.2443 119.0968 120.4936 120.1626 119.3437 121.5881 119.4572 118.9546 106.5703 109.3553 109.3474 111.4028 111.4047 108.7147 111.4567 111.2816 111.4673 107.6455 107.1161 107.6589 110.0625 110.6108 110.6148 108.6095 108.6083 108.2718 -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 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 9 9 4 4 4 8 8 10 10 6 6 10 10 6 6 6 8 8 8 2 2 7 7 2 2 5 5 1 1 4 4 4 4 12 12 2 2 2 15 15 15 16 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 4 4 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 5 7 11 15 16 5 13 5 13 7 14 7 14 17 18 19 17 18 19 1 6 1 6 8 12 8 12 3 13 3 13 3 14 3 14 20 21 22 20 21 22 20 21 -179.9436 0.0432 179.8482 -59.6168 59.3154 0.0027 -179.9964 -179.9842 0.0168 -0.011 179.9742 179.9756 -0.0392 59.9607 -179.8652 -59.6669 -120.0256 0.1485 120.3468 -0.044 179.9657 179.9682 -0.0221 -179.9731 0.0169 0.0136 -179.9964 -179.9762 0.0229 0.0142 -179.9867 0.0028 -179.9825 -179.9873 0.0274 179.9875 -59.9917 59.9657 60.7768 -179.2024 -59.245 -60.8103 59.2105 -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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.006532 0.000000 3.995146 4.152583 0.000000 2.719969 1.363152 2.789657 0.000000 1.725179 2.403673 2.415972 1.394855 0.000000 2.694022 3.670217 1.394867 2.415913 1.394846 0.000000 4.012701 2.373129 2.415913 1.394867 2.415999 2.789695 0.000000 4.514898 3.650391 1.394891 2.416050 2.789870 2.416069 1.394896 0.000000 4.023136 1.425801 4.956959 2.378240 3.467805 4.635062 2.956989 4.266377 0.000000 5.189122 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-0.01719 0.05241 -0.04254 0.11324 -0.00813 0.05543 0.05144 0.01872 -0.02870 -0.03018 -0.06709 -0.00696 -0.04021 0.05982 0.03125 -0.01929 0.01491 -0.01061 -0.00145 0.01633 -0.00223 -0.00959 -0.01641 -0.00491 -0.00346 -0.02324 0.01066 -0.00477 0.02153 0.02591 0.00479 -0.03704 0.02588 -0.04458 -0.04298 0.08029 -0.00782 0.00768 -0.06640 0.06674 0.07948 -0.01531 -0.03112 -0.02294 -0.16820 -0.05293 -0.16230 -0.09663 0.04395 -0.14153 -0.27504 -0.27445 -0.09144 0.12587 -0.35911 0.60085 0.58082 -0.48065 0.66284 -0.11496 -0.06200 0.23648 0.25721 0.27157 0.32059 0.43130 -0.05003 -0.09083 -0.00547 -0.00076 0.00522 0.00016 0.00484 0.01859 0.00455 -0.00361 -0.00529 0.00903 -0.00031 -0.00045 -0.00004 -0.00280 0.00004 0.00000 0.00007 0.00059 0.00013 0.00034 0.00028 0.00031 0.00045 0.00013 0.00013 0.00392 0.00009 -0.00010 -0.00025 0.00002 -0.00256 -0.00187 0.00434 -0.00192 0.00295 0.00031 0.01063 0.01785 0.01936 -0.00644 0.00084 -0.00802 -0.04484 0.03211 0.00218 0.01222 0.00722 0.01530 -0.02608 0.05355 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6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97437 1.00983 1.08897 0.91803 1.79961 1.78689 1.80233 0.22712 0.22816 0.22756 0.88859 0.72703 0.91598 0.86280 0.60803 0.95952 1.13217 0.85955 0.93206 0.89057 1.00454 1.29288 1.19147 0.16764 0.40972 0.38320 1.17435 0.81403 0.75973 0.34540 0.91099 0.92164 0.77492 -0.12686 -0.27471 0.19623 1.17432 0.81396 0.77074 0.23548 0.79058 0.95199 0.84026 -0.01717 -0.22327 0.17466 1.17433 0.81387 0.74409 0.67902 0.93260 0.82439 0.85669 0.10286 -0.02854 0.25857 1.17433 0.81399 0.74977 0.52373 0.90468 0.94449 0.79292 0.09796 0.16778 0.22818 1.17432 0.81405 0.75263 0.51103 0.93172 0.92769 0.78757 0.06404 0.11922 0.25201 1.17435 0.81403 0.75085 0.53784 0.92192 0.93554 0.77890 0.12084 0.15063 0.23950 1.17436 0.81423 0.74981 0.57788 0.86087 0.89251 0.85957 0.05190 0.12924 0.13351 1.17415 0.81431 0.72563 0.71567 0.88279 0.94144 0.93250 0.14335 0.24964 0.22991 1.17419 0.81431 0.72818 0.67341 0.87691 0.92267 0.93526 0.13092 0.20021 0.22628 0.51717 0.24048 0.51585 0.22395 0.52019 0.23966 0.51960 0.27539 0.52332 0.27277 0.51379 0.25946 0.51392 0.26060 0.51211 0.24994 0.51228 0.28078 0.51217 0.25701 0.51177 0.25409 -0.9147 2.2685 -1.4719 2.8547 -63.0308 -70.1320 -75.0743 3.4506 -2.0473 0.7328 6.3815 -0.7196 -5.6619 3.4506 -2.0473 0.7328 -18.6148 55.6252 2.4417 -9.7989 21.1421 -7.6576 -3.7520 14.2750 3.1148 -0.9521 -2096.4773 -839.3817 -138.3856 41.1485 -6.1977 20.4423 12.3651 8.1205 0.3650 -483.9887 -389.7228 -173.5903 0.1600 0.0942 10.1748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966155 0.000000 4.121056 4.266622 0.000000 2.801210 1.395648 2.873486 0.000000 1.819191 2.404216 2.453463 1.420657 0.000000 2.785686 3.707014 1.421424 2.465317 1.402243 0.000000 4.109224 2.495381 2.468019 1.417290 2.429432 2.817998 0.000000 4.615590 3.767307 1.413778 2.457778 2.796462 2.427858 1.413693 0.000000 4.436063 1.477739 5.176420 2.459699 3.752480 4.924474 2.900123 4.313439 0.000000 5.329421 5.784879 1.518883 4.392324 3.843260 2.551857 3.867217 2.562924 6.668209 0.000000 4.976311 2.407959 6.560921 3.720693 4.803661 6.112763 4.395959 5.802872 1.525910 8.073024 0.000000 4.982879 2.774860 3.448701 2.182432 3.429514 3.911650 1.093815 2.170368 2.579737 4.732498 4.096352 0.000000 2.890614 4.562711 2.188262 3.446754 2.158639 1.095299 3.913078 3.428816 5.878711 2.765593 6.960879 5.006812 0.000000 5.711660 4.657058 2.173560 3.442138 3.892500 3.425618 2.168017 1.096103 4.953867 2.773577 6.477536 2.480363 4.343452 0.000000 4.955662 2.121737 5.178701 2.745410 4.077783 5.108013 2.843351 4.191600 1.109589 6.613104 2.189820 2.337730 6.104889 4.700768 0.000000 4.955316 2.121604 5.174730 2.743131 4.075657 5.104898 2.839637 4.187414 1.109548 6.608709 2.189813 2.333966 6.101954 4.696465 1.803420 0.000000 5.511041 6.262485 2.181781 4.903194 4.203511 2.878065 4.515259 3.295874 7.220983 1.106280 8.579064 5.407908 2.828707 3.542830 7.309743 7.082050 0.000000 6.249155 6.293547 2.177539 4.907668 4.630313 3.470501 4.081474 2.669954 6.977081 1.103584 8.451215 4.751294 3.835869 2.419511 6.820532 6.816505 1.783792 0.000000 5.508759 6.263115 2.181890 4.903679 4.202477 2.876271 4.516908 3.297785 7.222813 1.106249 8.581381 5.410234 2.825149 3.545592 7.088774 7.307088 1.779889 1.783918 0.000000 6.069996 3.381897 7.345939 4.591419 5.783201 7.038748 5.029857 6.439999 2.169557 8.835256 1.105219 4.511358 7.939588 6.980193 2.536479 2.536702 9.377273 9.109919 9.380107 0.000000 4.835362 2.657926 6.814972 3.986065 4.900400 6.241510 4.813815 6.178782 2.174884 8.322785 1.103050 4.639715 7.010057 6.918330 3.105552 2.533688 8.698532 8.771856 8.881711 1.793407 0.000000 4.835243 2.657771 6.817810 3.987428 4.901847 6.243775 4.815953 6.181546 2.174936 8.326102 1.103051 4.641679 7.012275 6.921251 2.533961 3.105567 8.883133 8.774883 8.704372 1.793394 1.787844 0.000000 1.3816982 0.6117204 0.4274779 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= 137 137 137 137 137 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 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= 4278 NPrTT= 21173 LenC2= 3980 LenP2D= 13481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.01D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.918928658142 -883.980843278612 -0.061914620470 -884.131851158580 -0.151007879968 -884.142224351194 -0.010373192614 -884.162897330803 -0.020672979609 -884.163241345903 -0.000344015100 -884.163265432825 -0.000024086922 -884.163272990052 -0.000007557227 -884.163316211027 -0.000043220974 -884.163316373590 -0.000000162563 -884.163316316074 0.000000057516 -884.163316527785 -0.000000211712 -884.163316533521 -0.000000005736 -884.163316533562 -0.000000000041 -884.163316533568 -0.000000000007 -884.163316534 15 8.815368483635e+02 -3.438378981607e+03 9.939910322006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59860573e-01 8.92510421e-01 -5.79104242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022169327 -0.036115376 -0.000253230 0.015214589 -0.027699826 0.020312497 -0.012047752 0.001159551 0.000282275 -0.003094556 0.011707167 -0.000033721 -0.016351587 0.015118827 -0.000240289 -0.001172519 -0.005355012 0.000544921 -0.009930303 0.010756568 -0.001445592 0.004868915 0.009501381 0.001403239 0.016889062 0.013135999 -0.013316256 -0.008521928 -0.001154021 0.001761204 0.003145713 -0.005672852 0.004420242 0.006124499 0.002758339 0.001553242 -0.001445972 -0.004848992 -0.000323359 -0.004613886 0.004438748 0.000258671 -0.005942898 0.001297161 -0.005916116 0.000759305 0.010297435 0.000266708 -0.003972770 -0.005100709 -0.000525089 -0.003051112 0.005160929 0.000305696 -0.005443814 0.000380371 -0.006964455 0.004088790 0.004268865 -0.004224000 0.003211593 0.001130376 0.005260367 -0.000882697 -0.005164928 -0.003126957 0.036115376 0.009302653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.180980031566 -884.180987080684 -0.000007049118 -884.180987077601 0.000000003082 -884.180987082260 -0.000000004659 -884.180987082419 -0.000000000158 -884.180987082455 -0.000000000037 -884.180987082441 0.000000000015 -884.180987082 7 8.807182658053e+02 -3.403732473849e+03 9.772084713677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -100.692868 -18.793578 -9.972446 -9.960133 -9.958681 -9.918057 -9.912729 -9.912062 -9.909306 -9.894839 -9.894486 -9.171749 -6.997736 -6.983847 -6.983157 -0.972055 -0.800995 -0.756657 -0.714073 -0.686826 -0.665465 -0.619697 -0.581119 -0.543502 -0.522955 -0.485941 -0.438016 -0.432920 -0.419242 -0.401439 -0.380390 -0.377212 -0.363114 -0.355437 -0.349386 -0.343007 -0.326342 -0.323268 -0.314806 -0.284099 -0.281493 -0.271646 -0.254544 -0.220163 -0.190729 -0.042995 -0.028460 -0.009533 0.057417 0.083406 0.090308 0.095298 0.104087 0.110601 0.136590 0.153494 0.154186 0.160491 0.161115 0.171632 0.179582 0.181580 0.182130 0.197270 0.201027 0.231368 0.244692 0.260302 0.264820 0.268380 0.282926 0.292158 0.300016 0.312264 0.312718 0.331748 0.343355 0.353966 0.368951 0.375053 0.394598 0.395804 0.403365 0.409724 0.426986 0.429020 0.440499 0.442629 0.478272 0.515236 0.523356 0.544692 0.558398 0.613856 0.631987 0.660245 0.682688 0.694175 0.710450 0.763944 0.794208 0.829091 0.838521 0.870474 0.895101 0.911694 0.940966 0.953638 0.983004 1.020699 1.038260 1.056671 1.060342 1.072332 1.074875 1.079892 1.108460 1.117218 1.200955 1.264903 1.272970 1.286526 1.303255 1.435748 1.792114 5.888211 5.922747 5.923284 8.836637 22.267918 22.496398 22.526219 22.575479 22.620344 22.626764 22.654961 22.695101 22.780615 41.561758 217.739211 137.016915 29.115917 15.956244 15.959592 15.955398 15.956529 15.954723 15.954233 15.955004 15.956198 15.956319 21.398301 20.478970 20.497611 20.498163 2.523039 1.896230 2.229075 1.635255 1.555626 1.966841 1.609739 1.471272 1.578638 1.639755 1.455112 1.339989 1.043615 1.544054 1.313525 1.668116 0.939130 1.415226 1.172675 1.162759 1.273741 1.557390 1.144585 1.492302 2.075451 1.851066 1.458587 2.439706 1.531203 1.765310 1.455260 1.652134 2.654097 2.175377 1.158344 1.188895 1.795400 1.070956 1.115323 1.235202 1.093047 1.065937 1.229013 1.503319 1.090162 0.903732 1.773605 1.070666 0.884258 1.916623 1.251092 1.411063 1.200395 1.174896 1.378614 1.332277 1.538290 1.525711 1.263877 1.579478 1.861305 1.377907 2.036723 1.878048 2.310810 1.445420 1.828017 1.751020 2.266302 2.492556 1.467387 2.640841 1.573975 2.318831 1.514829 2.127459 2.512871 2.500120 3.185858 2.624603 2.055709 2.815692 3.166873 2.488873 2.552124 2.618458 2.845049 2.594224 3.028347 3.138525 2.892001 2.934578 3.031846 2.948767 2.975002 2.829981 2.501502 2.865794 2.513333 2.718944 2.609006 2.890109 2.949820 3.005676 2.696527 2.740302 2.656562 2.988810 3.066218 5.395809 16.518613 16.576202 16.520346 34.865336 57.408868 57.404200 57.410834 57.409686 57.395410 57.387704 57.383819 57.397198 57.383064 105.842008 561.941772 8.807182658053D+02 PT1739.700S Wed Aug 9 12:39:47 2017 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 Cl O C C C C C C C C C H H H H H H H H H H H 0.007317 -0.263794 0.504270 0.488439 -0.357876 -0.397825 -0.334275 -0.424381 -0.243868 -0.809388 -0.682341 0.242352 0.260205 0.240155 0.205011 0.203912 0.226756 0.225485 0.237953 0.206945 0.230815 0.234135 0.00000 -9.91806 -9.91273 -9.91206 -9.90931 -9.89484 -9.89449 -9.17175 -6.99774 -6.98385 -6.98316 -0.97206 -0.80099 -0.75666 -0.71407 -0.68683 -0.66546 -0.61970 -0.58112 -0.54350 -0.52295 -0.48594 -0.43802 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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 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 -100.69287 -18.79358 -9.97245 -9.96013 -9.95868 -9.91806 -9.91273 -9.91206 -9.90931 -9.89484 -9.89449 -9.17175 -6.99774 -6.98385 -6.98316 -0.97206 -0.80099 -0.75666 -0.71407 -0.68683 -0.66546 -0.61970 -0.58112 -0.54350 -0.52295 -0.48594 -0.43802 -0.43292 -0.41924 -0.40144 -0.38039 -0.37721 -0.36311 -0.35544 -0.34939 -0.34301 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74383 1.22402 0.97463 1.01020 1.08941 0.92447 1.80024 1.78483 1.80240 0.22740 0.22878 0.22791 0.89260 0.69466 0.91265 0.90170 0.62324 0.97949 1.13235 0.85932 0.94712 0.90468 0.98239 1.13712 1.30742 0.18896 0.32060 0.46750 1.17440 0.81409 0.75641 0.38191 0.89918 0.90525 0.77408 -0.12007 -0.26085 0.21149 1.17441 0.81400 0.77300 0.26657 0.77407 0.94298 0.82937 -0.04009 -0.17767 0.19183 1.17444 0.81392 0.73807 0.72390 0.92355 0.77117 0.85550 0.06996 -0.03735 0.26163 1.17437 0.81402 0.75018 0.54067 0.90283 0.93853 0.78042 0.06509 0.14295 0.23588 1.17432 0.81415 0.74818 0.51291 0.92536 0.90878 0.80257 0.05180 0.10334 0.28694 1.17439 0.81404 0.75044 0.55723 0.91036 0.93152 0.76893 0.12745 0.15373 0.25109 1.17443 0.81421 0.74834 0.60989 0.83122 0.78406 0.96348 0.04939 0.09484 0.17489 1.17419 0.81433 0.72320 0.73162 0.86997 0.93459 0.92624 0.14657 0.25564 0.22936 1.17422 0.81433 0.72538 0.69147 0.86092 0.91980 0.93938 0.12413 0.19342 0.23917 0.51609 0.23684 0.51173 0.23323 0.51618 0.25334 0.51451 0.27611 0.51454 0.27618 0.50800 0.26048 0.51121 0.26530 0.50802 0.26053 0.50757 0.28672 0.50810 0.25654 0.50810 0.25651 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.042473 -0.247455 0.464123 0.451529 -0.294771 -0.344928 -0.328336 -0.439190 -0.244755 -0.805709 -0.682204 0.247069 0.255040 0.230479 0.209375 0.209287 0.231516 0.223488 0.231449 0.205711 0.235360 0.235395 0.00000 -8.72503404e-02 1.27551379e+00 -5.16938920e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2218 3.2420 -0.1314 3.2523 -59.6873 -72.1566 -75.2080 5.6064 -0.5598 -0.7782 9.3300 -3.1393 -6.1907 5.6064 -0.5598 -0.7782 -4.7501 79.3268 33.0006 -6.6859 30.5523 8.3256 1.8319 20.1813 9.8571 -0.7664 -2196.6622 -974.7990 -111.9153 30.3406 21.1961 -6.9273 5.0087 24.2828 10.3773 -528.2708 -410.0527 -190.7392 -0.3472 9.0797 1.3112 0 -884.1809871 8.586E-9 5.186E-6 6.936646,-2.3340225,-4.6026235,4.1681917,-0.4162093,-0.5785474 C01 [X(C9H11Cl1O1)] -0.0872503 1.2755138 -0.0516939 @ 0.000003540 0.000000470 -0.000010342 0.000010656 0.000005045 -0.000003727 -0.000001406 0.000010509 0.000003422 -0.000008879 0.000004267 0.000001113 -0.000000853 -0.000000217 -0.000006655 0.000005539 -0.000006042 -0.000007350 0.000009937 -0.000002860 0.000001906 -0.000008600 -0.000003541 0.000000637 -0.000007180 -0.000001178 0.000001404 0.000002451 -0.000006051 0.000006798 0.000001411 0.000005890 0.000000457 -0.000003763 0.000001257 0.000008674 0.000003485 -0.000005186 -0.000006945 -0.000001727 -0.000003943 0.000009585 -0.000001731 0.000007855 0.000003713 -0.000001856 0.000000303 0.000004459 -0.000001046 -0.000010590 -0.000002759 0.000000895 -0.000006684 0.000000514 -0.000001710 -0.000005084 -0.000002895 -0.000001924 0.000006308 0.000003238 0.000001570 0.000001208 -0.000002241 0.000001191 0.000008261 -0.000003005 159.5487 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000111561 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24976.inp" -scrdir="/scratch/" chk=000111561-Freq.chk nprocshared=4 mem=3GB #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 000111561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000028 0.000012 0.006795 0.002545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375432e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.6247735740 140 320 140 45 45 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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966155 0.000000 4.121056 4.266621 0.000000 2.801210 1.395647 2.873487 0.000000 1.819191 2.404216 2.453463 1.420657 0.000000 2.785686 3.707013 1.421423 2.465317 1.402243 0.000000 4.109224 2.495380 2.468019 1.417290 2.429432 2.817998 0.000000 4.615590 3.767307 1.413779 2.457778 2.796462 2.427858 1.413693 0.000000 4.436063 1.477739 5.176420 2.459699 3.752480 4.924474 2.900123 4.313438 0.000000 5.329421 5.784879 1.518883 4.392325 3.843260 2.551857 3.867217 2.562924 6.668209 0.000000 4.976311 2.407959 6.560921 3.720692 4.803660 6.112763 4.395958 5.802871 1.525909 8.073024 0.000000 4.982878 2.774860 3.448701 2.182432 3.429513 3.911649 1.093815 2.170368 2.579737 4.732498 4.096352 0.000000 2.890615 4.562711 2.188262 3.446755 2.158639 1.095300 3.913078 3.428815 5.878711 2.765592 6.960879 5.006811 0.000000 5.711660 4.657058 2.173560 3.442139 3.892500 3.425618 2.168018 1.096103 4.953868 2.773576 6.477536 2.480363 4.343452 0.000000 4.955662 2.121737 5.178702 2.745409 4.077782 5.108013 2.843351 4.191600 1.109590 6.613104 2.189820 2.337730 6.104889 4.700768 0.000000 4.955316 2.121605 5.174730 2.743131 4.075657 5.104898 2.839637 4.187415 1.109548 6.608709 2.189812 2.333967 6.101954 4.696466 1.803421 0.000000 5.511041 6.262485 2.181781 4.903195 4.203511 2.878065 4.515259 3.295874 7.220983 1.106280 8.579064 5.407908 2.828706 3.542830 7.309743 7.082051 0.000000 6.249155 6.293547 2.177539 4.907669 4.630313 3.470501 4.081475 2.669954 6.977081 1.103584 8.451214 4.751294 3.835869 2.419511 6.820532 6.816505 1.783792 0.000000 5.508759 6.263115 2.181890 4.903679 4.202477 2.876271 4.516908 3.297785 7.222814 1.106249 8.581380 5.410234 2.825149 3.545592 7.088774 7.307089 1.779889 1.783918 0.000000 6.069995 3.381897 7.345939 4.591418 5.783200 7.038747 5.029857 6.439998 2.169557 8.835256 1.105219 4.511358 7.939588 6.980193 2.536479 2.536701 9.377273 9.109919 9.380107 0.000000 4.835362 2.657927 6.814972 3.986064 4.900400 6.241510 4.813815 6.178782 2.174883 8.322785 1.103050 4.639715 7.010057 6.918331 3.105552 2.533688 8.698532 8.771856 8.881710 1.793406 0.000000 4.835242 2.657771 6.817810 3.987427 4.901847 6.243774 4.815953 6.181545 2.174936 8.326102 1.103052 4.641679 7.012275 6.921251 2.533960 3.105567 8.883132 8.774883 8.704371 1.793394 1.787844 0.000000 C9H11ClO 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 0 159.5487 AuxInfo=1/0/N:11,10,9,8,7,6,3,5,4,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:22ClOC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s2;s1s4;s3s5;s4;s3s7;s2;s3;s9;s7;s6;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3816983 0.6117204 0.4274780 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= 4278 NPrTT= 21173 LenC2= 3980 LenP2D= 13481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.01D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -883.960958014381 -884.008834553216 -0.047876538835 -884.141975547372 -0.133140994157 -884.146765240410 -0.004789693038 -884.180343701759 -0.033578461349 -884.180885600300 -0.000541898541 -884.180939316971 -0.000053716670 -884.180961978567 -0.000022661596 -884.180984318509 -0.000022339942 -884.180984444294 -0.000000125785 -884.180984447855 -0.000000003561 -884.180984574712 -0.000000126857 -884.180984583986 -0.000000009274 -884.180984584029 -0.000000000043 -884.180984584099 -0.000000000070 -884.180984584095 0.000000000004 -884.180984584 16 8.807182733346e+02 -3.403732518806e+03 9.772084873130e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 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= 6.20D-15 1.45D-09 XBig12= 2.60D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 9.38D+01 2.16D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 4.39D-01 8.72D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.29D-04 2.38D-03. 41 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.52D-08 1.23D-05. 8 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.75D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 5.33D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.861 -5.283 121.277 0.034 0.020 58.181 253.848 -17.007 238.769 0.096 0.051 88.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.400S Wed Aug 9 12:42:38 2017 -100.69287 -18.79358 -9.97245 -9.96013 -9.95868 -9.91806 -9.91273 -9.91206 -9.90931 -9.89484 -9.89449 -9.17175 -6.99773 -6.98385 -6.98316 -0.97206 -0.80099 -0.75666 -0.71407 -0.68683 -0.66547 -0.61970 -0.58112 -0.54350 -0.52296 -0.48594 -0.43802 -0.43292 -0.41924 -0.40144 -0.38039 -0.37721 -0.36311 -0.35544 -0.34939 -0.34301 -0.32634 -0.32327 -0.31481 -0.28410 -0.28149 -0.27165 -0.25454 -0.22016 -0.19073 -0.04300 -0.02846 -0.00953 0.05742 0.08340 0.09031 0.09530 0.10409 0.11060 0.13659 0.15349 0.15418 0.16049 0.16112 0.17163 0.17957 0.18158 0.18213 0.19727 0.20103 0.23137 0.24468 0.26030 0.26482 0.26838 0.28292 0.29215 0.30001 0.31226 0.31272 0.33174 0.34335 0.35396 0.36895 0.37505 0.39459 0.39581 0.40337 0.40973 0.42698 0.42902 0.44050 0.44263 0.47827 0.51525 0.52336 0.54469 0.55840 0.61386 0.63199 0.66024 0.68270 0.69417 0.71046 0.76395 0.79421 0.82909 0.83852 0.87048 0.89510 0.91170 0.94096 0.95364 0.98300 1.02070 1.03825 1.05667 1.06033 1.07233 1.07487 1.07989 1.10845 1.11720 1.20095 1.26490 1.27297 1.28652 1.30324 1.43575 1.79211 5.88822 5.92276 5.92328 8.83664 22.26792 22.49640 22.52622 22.57548 22.62034 22.62677 22.65496 22.69510 22.78061 41.56176 217.73921 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 Cl O C C C C C C C C C H H H H H H H H H H H -0.042459 -0.247478 0.464148 0.451572 -0.294789 -0.344962 -0.328372 -0.439200 -0.244718 -0.805717 -0.682213 0.247081 0.255051 0.230485 0.209370 0.209277 0.231515 0.223490 0.231446 0.205713 0.235363 0.235396 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.042459 -0.247478 0.464148 0.451572 -0.294789 -0.089911 -0.081291 -0.208715 0.173929 -0.119265 -0.005741 0.00000 7.14842139e-02 -1.27749817e+00 8.69096837e-04 1.53860576e+02 -5.28304444e+00 1.21276726e+02 3.42330696e-02 2.00053236e-02 5.81811706e+01 -0.0024 0.0004 0.0016 2.4472 11.4813 11.5635 51.1335 61.3460 109.0499 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 51.0786 61.3429 109.0489 118.5229 146.4257 176.3237 208.3409 244.3627 296.8002 319.4077 341.7811 399.3441 438.5723 473.6033 547.3354 563.8860 671.9057 712.9583 729.5992 799.4663 833.1129 851.3431 874.5357 909.4388 933.2532 998.6160 1031.1154 1040.2164 1047.1932 1116.1364 1135.7819 1157.4319 1211.7604 1242.4766 1264.2074 1273.5650 1358.4723 1371.7659 1400.1938 1401.4485 1405.5364 1460.6394 1471.3044 1475.4198 1477.0353 1484.9970 1497.3633 1568.2376 1621.5307 2955.3185 2976.6258 2998.4960 3014.4697 3054.0604 3084.6235 3095.9487 3109.0021 3132.1970 3148.3187 3166.7229 1.3717 1.9197 1.7894 4.4138 4.1906 4.0664 5.0457 1.1780 3.8472 3.5644 4.8421 6.5749 3.1813 4.2525 5.1100 3.4177 7.1083 3.4130 4.2865 1.3915 1.1156 4.8106 1.3458 3.6595 1.3492 1.4123 2.9772 2.8830 1.5173 2.2126 1.4369 1.3646 1.6681 6.0495 1.1403 1.5455 2.6913 1.6054 1.2725 1.2531 4.1486 1.0396 1.0455 1.2006 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