Gaussian 09 GINC-KIMIK2068 CBGUSER 000285377 EM64L-G09RevD.01 29-Mar-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 203.0883159999999 0 1 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25849.inp" -scrdir="/scratch/" chk=000285377.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1 1 1 1 0 0 0 0 0 0 0 0 0 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 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 12 12 14 14 14 7 8 10 12 15 16 9 17 11 14 13 18 13 19 20 21 1.3575 1.3585 1.3434 1.3458 1.3444 1.5037 1.4018 1.4041 1.5308 1.1136 1.1138 1.4021 1.0919 1.3997 1.5053 1.3962 1.0905 1.3989 1.0908 1.1142 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 6 12 12 15 6 6 9 8 8 11 6 6 13 9 9 13 1 1 1 2 2 7 10 10 11 3 3 3 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 10 10 12 15 16 15 16 16 9 17 17 11 14 14 13 18 18 13 19 19 2 7 20 7 20 20 11 21 21 4 5 9 5 9 9 120.0172 120.2832 119.699 113.49 110.0794 110.2307 109.1508 108.9954 104.5002 119.7967 119.867 120.3348 120.5373 118.3458 121.1169 120.0894 120.1375 119.7712 119.3882 121.261 119.3507 101.665 111.4272 108.7046 111.3695 108.6077 114.2835 120.4881 119.8683 119.6434 103.3621 103.4684 116.4539 103.7104 113.9865 114.3135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 17 17 8 8 14 14 8 8 8 11 11 11 6 6 18 18 9 9 19 19 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 13 12 15 16 12 15 16 9 17 9 17 13 18 13 18 1 2 20 1 2 20 1 2 20 11 14 11 14 13 19 13 19 3 4 5 3 4 5 11 21 11 21 10 21 10 21 -92.4645 144.8715 30.1107 87.8188 -34.8452 -149.606 -179.3021 1.1465 0.4162 -179.1352 179.5338 -0.9719 -0.1838 179.3105 54.5198 -58.2353 178.2304 177.695 64.94 -58.5943 -68.7354 178.5096 54.9752 -0.3531 179.636 179.1962 -0.8147 0.0536 -179.816 -179.9352 0.1952 -179.483 -59.2229 59.835 0.5061 120.7662 -120.1759 -0.1169 179.7205 -179.6131 0.2243 0.182 -179.6558 -179.9459 0.2164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 25515 LenC2= 4414 LenP2D= 15364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.36D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00125 0.00369 0.01482 0.01665 0.01943 0.01970 0.02097 0.02112 0.02136 0.02174 0.02215 0.04182 0.04977 0.05582 0.08440 0.08792 0.10614 0.11833 0.13049 0.14502 0.15808 0.15886 0.15981 0.16060 0.19091 0.20419 0.22033 0.22200 0.23095 0.23564 0.23913 0.24233 0.25032 0.25554 0.26091 0.27691 0.31973 0.32087 0.32343 0.33801 0.34633 0.34678 0.34716 0.34871 0.36477 0.36910 0.41046 0.41580 0.42758 0.43576 0.45563 0.46138 0.46574 0.50929 0.52973 0.55992 RFO step: Lambda=-1.84702905D-08. 1 2 0.00107105 0.00000075 0.00000068 0.00000010 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 2.71180 2.71868 2.67485 2.69950 2.67482 2.87361 2.67072 2.67902 2.88883 2.08930 2.08855 2.67063 2.06897 2.67186 2.83738 2.66816 2.07009 2.66522 2.06779 2.08792 2.06841 2.10055 2.10555 2.07699 1.98948 1.93144 1.93088 1.86611 1.86814 1.87252 2.09713 2.09573 2.09018 2.10766 2.08696 2.08772 2.10605 2.08634 2.09071 2.07910 2.09767 2.10637 1.86037 1.93084 1.87226 1.92808 1.86814 1.99776 2.09942 2.09416 2.08960 1.84111 1.86396 1.97042 1.84119 1.96476 1.97185 -1.65880 2.52041 0.44741 1.46743 -0.63655 -2.70954 3.12582 0.00283 -0.00066 -3.12365 -3.12174 0.00500 0.00470 3.13143 1.00880 -1.04699 3.12624 -3.13424 1.09315 -1.01681 -1.13210 3.09529 0.98533 -0.00086 3.09656 3.12218 -0.06358 -0.00160 -3.13295 -3.09901 0.05283 2.64693 -1.55394 0.52948 -0.53832 1.54399 -2.65577 -0.00724 3.13276 -3.13394 0.00606 0.00562 -3.13438 3.13692 -0.00309 -0.00004 -0.00001 0.00006 -0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00004 0.00002 0.00001 -0.00005 0.00117 0.00116 0.00115 0.00110 0.00109 0.00108 -0.00004 0.00001 0.00003 0.00008 0.00005 0.00005 -0.00003 -0.00003 0.00007 0.00005 0.00002 0.00007 0.00004 0.00002 0.00008 0.00006 0.00003 -0.00001 -0.00002 -0.00006 -0.00007 -0.00002 0.00001 -0.00001 0.00002 0.00145 0.00146 0.00146 0.00144 0.00146 0.00145 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00007 0.00000 0.00016 0.00000 0.00015 -0.00006 0.00002 -0.00002 0.00012 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00008 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00007 -0.00003 0.00012 -0.00003 0.00002 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00008 0.00000 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00009 0.00005 0.00003 -0.00009 0.00001 -0.00015 -0.00002 0.00008 -0.00007 -0.00003 0.00007 -0.00011 0.00000 -0.00002 0.00008 0.00005 0.00016 0.00017 0.00010 0.00020 0.00011 0.00004 0.00014 0.00020 0.00013 0.00023 0.00010 0.00023 0.00000 0.00013 -0.00004 0.00006 -0.00017 -0.00007 0.00020 0.00022 0.00016 0.00033 0.00035 0.00029 0.00001 -0.00004 -0.00010 -0.00015 -0.00002 0.00004 -0.00012 -0.00006 -0.00008 -0.00008 0.00016 -0.00005 0.00014 -0.00007 0.00002 -0.00002 0.00015 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00001 0.00003 -0.00004 -0.00003 0.00012 -0.00003 -0.00001 0.00003 0.00005 -0.00010 0.00006 0.00003 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00006 0.00005 -0.00001 -0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00007 0.00006 -0.00002 0.00108 0.00117 0.00101 0.00108 0.00117 0.00100 -0.00007 0.00008 -0.00007 0.00008 0.00003 0.00013 0.00002 0.00013 0.00025 0.00015 0.00022 0.00018 0.00009 0.00016 0.00028 0.00019 0.00026 0.00009 0.00022 -0.00006 0.00007 -0.00006 0.00007 -0.00018 -0.00005 0.00165 0.00168 0.00162 0.00177 0.00181 0.00175 0.00000 -0.00004 -0.00010 -0.00015 0.00001 0.00006 -0.00012 -0.00007 2.71171 2.71860 2.67501 2.69945 2.67496 2.87354 2.67074 2.67900 2.88898 2.08930 2.08854 2.67062 2.06898 2.67187 2.83732 2.66816 2.07010 2.66520 2.06778 2.08792 2.06841 2.10056 2.10555 2.07697 1.98941 1.93145 1.93091 1.86607 1.86811 1.87264 2.09710 2.09572 2.09021 2.10771 2.08686 2.08778 2.10608 2.08633 2.09069 2.07907 2.09765 2.10642 1.86043 1.93089 1.87225 1.92806 1.86814 1.99768 2.09942 2.09415 2.08962 1.84112 1.86401 1.97040 1.84112 1.96482 1.97183 -1.65772 2.52158 0.44842 1.46851 -0.63538 -2.70854 3.12574 0.00291 -0.00073 -3.12357 -3.12171 0.00513 0.00472 3.13156 1.00905 -1.04684 3.12646 -3.13406 1.09324 -1.01665 -1.13182 3.09547 0.98559 -0.00077 3.09678 3.12212 -0.06351 -0.00167 -3.13288 -3.09919 0.05278 2.64858 -1.55226 0.53111 -0.53655 1.54580 -2.65402 -0.00724 3.13271 -3.13404 0.00591 0.00563 -3.13432 3.13680 -0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004974 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.397950e-08 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 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 12 12 14 14 14 7 8 10 12 15 16 9 17 11 14 13 18 13 19 20 21 1.435 1.4387 1.4155 1.4285 1.4155 1.5206 1.4133 1.4177 1.5287 1.1056 1.1052 1.4132 1.0949 1.4139 1.5015 1.4119 1.0954 1.4104 1.0942 1.1049 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 6 6 6 12 12 15 6 6 9 8 8 11 6 6 13 9 9 13 1 1 1 2 2 7 10 10 11 3 3 3 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 8 10 10 12 15 16 15 16 16 9 17 17 11 14 14 13 18 18 13 19 19 2 7 20 7 20 20 11 21 21 4 5 9 5 9 9 120.3524 120.6391 119.0028 113.9889 110.6632 110.6312 106.92 107.0366 107.2876 120.1567 120.0764 119.7584 120.76 119.5742 119.6177 120.6676 119.5382 119.7887 119.1238 120.1875 120.6861 106.5916 110.6289 107.2725 110.4709 107.0368 114.4632 120.2881 119.9864 119.7254 105.4881 106.7971 112.897 105.4922 112.5726 112.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 15 15 15 16 16 16 6 6 17 17 8 8 14 14 8 8 8 11 11 11 6 6 18 18 9 9 19 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 13 12 15 16 12 15 16 9 17 9 17 13 18 13 18 1 2 20 1 2 20 1 2 20 11 14 11 14 13 19 13 19 3 4 5 3 4 5 11 21 11 21 10 21 10 -95.0422 144.4087 25.6348 84.0776 -36.4715 -155.2454 179.0962 0.1622 -0.0378 -178.9719 -178.8624 0.2863 0.2691 179.4178 57.8001 -59.9883 179.1201 -179.5787 62.6328 -58.2588 -64.8647 177.3468 56.4552 -0.0495 177.4199 178.888 -3.6427 -0.092 -179.5049 -177.5602 3.0268 151.658 -89.0342 30.3371 -30.8434 88.4643 -152.1643 -0.415 179.4937 -179.5616 0.3471 0.322 -179.5869 179.732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.0883159999999 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.105681 0.000000 6.410750 7.225751 0.000000 5.799861 6.913557 2.109833 0.000000 4.958922 6.265242 2.110251 2.115690 0.000000 2.893426 2.925198 4.848353 4.298758 4.311430 0.000000 2.388394 2.388361 6.188186 5.321774 5.342536 1.503672 0.000000 3.219353 3.966957 3.688769 2.978240 2.987872 1.401776 2.516925 0.000000 4.353573 4.946982 2.423273 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0.85679 1.97044 2.74954 -0.01892 0.05994 0.10102 0.01643 -0.46818 -0.02717 0.00094 0.01504 0.03305 -0.13670 -0.03138 0.01876 0.05020 0.05985 -0.00133 0.00548 -0.00353 -0.00875 0.04942 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13094 0.86135 1.02428 0.90519 1.34493 1.29916 1.30134 0.44212 0.41899 0.43375 1.13094 0.86136 1.02388 0.90507 1.40079 1.29167 1.25354 0.47896 0.41858 0.40045 1.13094 0.86128 1.02805 0.89243 1.19949 1.37046 1.37981 0.34934 0.45710 0.47240 1.13095 0.86129 1.02726 0.89883 1.38203 1.37121 1.19458 0.47618 0.46366 0.33712 1.13095 0.86129 1.02760 0.89893 1.42163 1.20678 1.31909 0.49593 0.34778 0.42912 1.17435 0.81398 0.75715 0.35734 0.89729 0.90955 0.79635 -0.16481 -0.17398 0.12914 1.17419 0.81415 0.72225 0.71221 0.88994 0.92566 0.89410 0.13341 0.23118 0.14628 1.17435 0.81390 0.75250 0.57012 0.90814 0.93677 0.78513 0.06846 0.24345 0.22209 1.17426 0.81403 0.75558 0.38386 0.88186 0.91589 0.84572 -0.05355 -0.15256 0.16935 1.17439 0.81401 0.75742 0.53984 0.93608 0.91016 0.77428 0.17508 0.08405 0.20448 1.17436 0.81403 0.75264 0.57219 0.94426 0.90327 0.77951 0.14576 0.08827 0.21789 1.17462 0.81402 0.80032 0.41971 0.91134 0.73856 0.79028 0.10175 0.06072 0.05704 1.17438 0.81411 0.75708 0.50732 0.90986 0.93295 0.78034 -0.04797 0.15634 0.21404 1.17464 0.81375 0.82445 0.25454 0.87329 0.78709 0.71914 0.11074 0.11441 0.08780 0.50472 0.25893 0.50508 0.25753 0.51426 0.21857 0.51696 0.23173 0.51342 0.21868 0.51483 0.29726 0.51696 0.24252 -3.4600 2.1568 2.5283 4.7975 -80.8832 -73.9034 -80.3067 4.9783 -9.8823 -4.6416 -2.5188 4.4610 -1.9423 4.9783 -9.8823 -4.6416 -42.0259 13.1085 -6.1900 -0.8879 -1.7487 23.1579 1.0986 -4.4103 -3.4033 2.1267 -2551.6631 -715.6072 -279.8667 78.1705 -70.2979 -6.1390 -17.6110 9.7860 12.8951 -532.7577 -483.9148 -177.4865 -6.3623 -7.5739 4.6086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.0883159999999 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303923 0.000000 6.241605 7.135438 0.000000 6.361958 7.325363 2.263654 0.000000 4.972273 6.457322 2.272671 2.263701 0.000000 2.963298 2.982701 4.847224 4.515684 4.226011 0.000000 2.437615 2.438237 6.195383 5.680430 5.172192 1.520648 0.000000 3.301127 4.081471 3.686872 3.277778 2.831105 1.413282 2.545917 0.000000 4.428454 5.046119 2.431416 2.437565 2.432544 2.449769 3.844912 1.413239 0.000000 3.931293 3.168447 5.050040 5.006287 5.047121 1.417677 2.553328 2.439272 2.810666 0.000000 5.133319 5.165519 2.833146 3.273922 3.690496 2.846358 4.366909 2.457687 1.413890 2.447725 0.000000 1.435020 1.438662 6.832446 6.705249 5.745432 2.557242 1.528701 3.449047 4.679667 3.360522 5.169461 0.000000 4.915874 4.343121 4.223454 4.504340 4.834953 2.458714 3.853365 2.823162 2.435013 1.411930 1.410372 4.616234 0.000000 5.342144 6.355178 1.415471 1.428516 1.415451 3.819806 5.063856 2.519174 1.501474 4.311373 2.520287 5.845508 3.809758 0.000000 3.363709 2.676609 6.991101 6.356383 6.127883 2.172849 1.105608 3.391124 4.573752 2.731800 4.872700 2.131451 4.113574 5.871928 0.000000 2.697275 3.365682 6.321608 5.515270 4.964478 2.172148 1.105215 2.677538 4.074011 3.432123 4.871630 2.132709 4.607641 5.055482 1.780481 0.000000 3.163611 4.483029 4.015857 3.363544 2.503380 2.178756 2.754643 1.094853 2.175297 3.435554 3.445286 3.543584 3.917844 2.721944 3.713465 2.466005 0.000000 4.253146 2.877364 6.115411 6.068090 6.113125 2.177399 2.755707 3.431821 3.906075 1.095445 3.437724 3.380784 2.174937 5.406807 2.554418 3.769726 4.341833 0.000000 6.112793 6.149991 2.518516 3.359346 4.029179 3.940541 5.461049 3.447607 2.179975 3.442919 1.094226 6.226886 2.182118 2.730546 5.948946 5.945160 4.345558 4.345761 0.000000 2.054650 2.054736 7.855762 7.604678 6.607084 3.538215 2.226337 4.406558 5.704651 4.347880 6.244226 1.104881 5.660321 6.813660 2.517522 2.507968 4.342487 4.226641 7.311464 0.000000 5.792213 4.893773 4.878291 5.321877 5.799700 3.448372 4.728245 3.917698 3.428290 2.176327 2.172119 5.403780 1.094555 4.689691 4.825752 5.563492 5.012352 2.503212 2.511542 6.415993 0.000000 1.2173054 0.3574733 0.3131208 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= 152 152 152 152 152 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 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 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 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= 25515 LenC2= 4401 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.94D-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= 151 151 151 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -845.251991998271 -845.294899881513 -0.042907883242 -845.450393231223 -0.155493349710 -845.455870840217 -0.005477608994 -845.461408286342 -0.005537446125 -845.462027669612 -0.000619383271 -845.462040649259 -0.000012979647 -845.462041595416 -0.000000946156 -845.461951534075 0.000090061341 -845.461951744258 -0.000000210184 -845.461951677791 0.000000066468 -845.461951807002 -0.000000129212 -845.461951808261 -0.000000001259 -845.461951808343 -0.000000000083 -845.461951808346 -0.000000000002 -845.461951808 15 8.428153594852e+02 -3.847539502565e+03 1.232970554219e+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= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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. -1.36125905e+00 8.48549797e-01 9.94723262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.036008953 -0.052781797 -0.020725890 -0.027018564 0.053375677 -0.031752965 0.043960633 0.050078062 -0.027003616 0.006974368 -0.019069191 0.072039379 -0.022016050 -0.055863560 -0.044073546 -0.004174984 -0.003649647 0.003785375 -0.006265224 -0.001900527 0.017871822 0.000449156 -0.004939327 0.001403439 0.008646260 -0.003081801 -0.002146210 -0.005014605 0.003732830 -0.000096160 0.008255912 0.004883665 -0.003667037 -0.013808104 -0.003509937 0.047800952 0.000197363 0.010002042 -0.003933422 -0.028031646 0.022562601 -0.000253700 -0.000610488 -0.003033195 -0.005784466 -0.001920102 0.000188867 -0.006253769 0.000284527 -0.002150175 0.000936604 -0.003097262 0.001076703 0.000694508 0.003418805 -0.001082309 -0.000321729 0.003487955 0.002329838 0.002361940 0.000273097 0.002831180 -0.000881510 0.072039379 0.021869794 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.490938448737 -845.491056218990 -0.000117770252 -845.491056150403 0.000000068586 -845.491056847361 -0.000000696958 -845.491006398337 0.000050449024 -845.491006504505 -0.000000106168 -845.491006498348 0.000000006158 -845.491006585810 -0.000000087463 -845.491006587823 -0.000000002013 -845.491006587864 -0.000000000041 -845.491006587865 0.000000000000 -845.491006588 11 8.416873675201e+02 -3.809508176611e+03 1.214806398084e+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= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.305175 -24.305133 -24.297762 -24.284688 -24.284175 -10.153083 -10.076243 -9.953212 -9.948262 -9.944900 -9.938467 -9.938211 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0.986516 0.995020 1.011810 1.017621 1.024740 1.056337 1.063623 1.093213 1.102599 1.117949 1.126356 1.137786 1.178987 1.232408 1.291705 1.330356 1.457871 1.747739 1.799990 1.844231 1.998536 2.172080 22.220249 22.366772 22.408185 22.525171 22.537890 22.608020 22.635635 22.676110 22.758077 52.888307 52.910468 52.929846 52.983808 53.058160 37.166696 37.166762 37.167212 37.168310 37.168225 15.964987 15.963363 15.953386 15.955619 15.954734 15.953517 15.954762 15.954764 15.955566 3.298426 3.460517 3.870874 3.882659 3.890206 1.535091 1.664832 1.747853 1.771453 2.299296 1.925926 1.878508 1.889449 2.222849 2.682013 2.024152 1.667874 2.445737 1.424193 1.853949 1.634001 1.450136 1.463074 2.942679 3.027418 1.729947 2.338648 2.246224 3.268887 2.987913 3.155859 3.006019 2.545289 3.133453 1.805786 2.027742 2.624444 1.322875 1.249527 1.687682 1.447963 2.617710 2.770875 3.002424 2.543005 4.014339 1.581943 1.729412 1.292448 2.148918 1.290085 1.421401 1.289459 1.544221 1.382436 1.613828 1.639466 1.300948 1.682841 1.255675 1.492856 1.354151 1.363977 1.640882 1.599012 1.531946 1.650429 1.903152 2.305717 1.999779 2.008959 1.842904 1.757704 2.019042 2.015292 1.711593 1.909112 1.892590 1.866141 2.199725 1.781472 1.829947 1.882065 2.344770 2.020415 2.473991 3.177888 2.165242 2.273783 2.653129 2.642610 2.877412 2.848506 3.291125 3.084660 3.206699 3.146287 3.153243 3.228139 3.094101 3.070620 3.170717 3.292786 3.201841 3.221887 3.112441 3.333965 2.769783 3.072039 3.183067 3.168204 3.340050 2.941729 3.131493 3.408256 2.969869 3.286214 2.713922 2.795212 2.837275 2.976278 6.199189 6.329996 6.356061 6.286638 6.453737 57.405984 57.396302 57.394782 57.409241 57.405801 57.396683 57.388794 57.397464 57.383989 135.445900 135.441124 135.438487 135.438660 135.432509 8.416873675201D+02 PT3087.300S 2018-03-29T01:58:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F C C C C C C C C C H H H H H H H -0.162048 -0.165244 -0.141307 -0.143120 -0.139091 0.503628 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30518 -24.30513 -24.29776 -24.28469 -24.28417 -10.15308 -10.07624 -9.95321 -9.94826 -9.94490 -9.93847 -9.93821 -9.93430 -9.93344 -1.18718 -1.13542 -1.11410 -1.10542 -1.08649 -0.81760 -0.75955 -0.72611 -0.69289 -0.64382 -0.60911 -0.57588 -0.56200 -0.51578 -0.51375 -0.51167 -0.49277 -0.48522 -0.46448 -0.45401 -0.44207 -0.41618 -0.39715 -0.38912 -0.38837 -0.38154 -0.36734 -0.36354 -0.35751 -0.35589 -0.34984 -0.34317 -0.34172 -0.33732 -0.33521 -0.32689 -0.30754 -0.25764 -0.25162 -0.08209 -0.06652 0.02511 0.02598 0.03253 0.03458 0.04415 0.08406 0.08758 0.09798 0.10654 0.11926 0.12562 0.12956 0.14820 0.15567 0.16534 0.18337 0.20495 0.22033 0.23308 0.24821 0.25836 0.26472 0.28003 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86132 1.02658 0.92047 1.34318 1.26964 1.29593 0.46058 0.43770 0.44621 1.13102 0.86132 1.02592 0.92126 1.39108 1.23065 1.28735 0.48924 0.41784 0.44288 1.13103 0.86124 1.03051 0.91220 1.28880 1.37962 1.24158 0.42305 0.48821 0.40905 1.13104 0.86124 1.03121 0.91324 1.32142 1.40694 1.17582 0.44793 0.50384 0.37549 1.13103 0.86124 1.03036 0.91339 1.41239 1.09872 1.39891 0.49730 0.32334 0.49872 1.17439 0.81401 0.75631 0.37935 0.88906 0.90481 0.79049 -0.15829 -0.19447 0.14373 1.17420 0.81416 0.72487 0.70471 0.88707 0.93288 0.88786 0.12802 0.24003 0.13581 1.17438 0.81393 0.75210 0.58914 0.90166 0.93992 0.77336 0.08138 0.23086 0.22894 1.17429 0.81406 0.75632 0.38920 0.87645 0.91120 0.84427 -0.11368 -0.13258 0.18384 1.17442 0.81403 0.75756 0.55517 0.93151 0.90709 0.76435 0.16552 0.07607 0.20839 1.17439 0.81404 0.75434 0.57053 0.94073 0.89664 0.77255 0.14885 0.06259 0.21220 1.17481 0.81395 0.79892 0.46491 0.91096 0.70356 0.75686 0.10199 0.05829 0.06815 1.17441 0.81414 0.75687 0.51942 0.90155 0.93218 0.77433 -0.03831 0.15145 0.21856 1.17490 0.81369 0.81497 0.36693 0.85057 0.74220 0.68719 0.10503 0.10565 0.08423 0.50703 0.25273 0.50776 0.25015 0.51175 0.22090 0.51437 0.23642 0.51157 0.22273 0.51537 0.27730 0.51446 0.24607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F F C C C C C C C C C H H H H H H H -0.192633 -0.198565 -0.165301 -0.168172 -0.165386 0.500613 -0.629605 -0.485671 0.296636 -0.354107 -0.346858 0.147615 -0.204599 0.254654 0.240236 0.242087 0.267353 0.249202 0.265704 0.207335 0.239464 0.00000 -1.42917151e+00 7.67517913e-01 1.04294232e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6326 1.9508 2.6509 4.9019 -81.6883 -73.7202 -81.2174 5.5042 -10.8596 -4.5949 -2.8130 5.1551 -2.3421 5.5042 -10.8596 -4.5949 -47.0771 12.1831 -6.5444 0.0520 -5.9217 24.3403 -0.5651 -7.2580 -2.8256 2.1236 -2640.5950 -718.7382 -291.3423 91.5439 -100.5654 -5.4461 -20.6700 -4.3863 8.3064 -547.4347 -510.1858 -179.2323 -8.8444 -15.7667 -0.9258 0 -845.4910066 8.596E-9 1.799E-5 -2.0913895,3.8326958,-1.7413063,4.0922009,-8.0738523,-3.4162214 C01 [X(C9H7F5)] -1.4291715 0.7675179 1.0429423 @ -0.000025184 0.000020869 0.000022268 -0.000003060 -0.000004426 0.000011026 0.000031177 0.000033100 -0.000038615 -0.000007224 -0.000004385 -0.000014486 -0.000009823 -0.000045821 -0.000002167 -0.000026298 0.000009963 -0.000004669 0.000021343 0.000004876 0.000027862 0.000022225 -0.000003370 0.000004023 -0.000005181 -0.000009473 0.000004672 -0.000005369 -0.000017478 0.000001529 -0.000006223 0.000021263 0.000003168 0.000023399 -0.000033456 -0.000057976 0.000017247 -0.000005277 0.000000898 -0.000025972 0.000029703 0.000043635 -0.000003058 0.000005095 0.000000390 0.000004953 -0.000000670 -0.000005853 -0.000001432 -0.000003676 -0.000003980 -0.000000609 0.000002762 0.000007516 0.000001819 -0.000001467 -0.000003078 0.000001996 0.000002491 0.000002014 -0.000004724 -0.000000625 0.000001822 203.0883159999999 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285377 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H7F5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.0883159999999 0 1 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27073.inp" -scrdir="/scratch/" chk=000285377-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 000285377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1 1 1 1 0 0 0 0 0 0 0 0 0 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| 0.000057 0.000019 0.020930 0.007656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.381310e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.5233894139 154 364 154 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 0 203.0883159999999 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303924 0.000000 6.241604 7.135438 0.000000 6.361957 7.325363 2.263654 0.000000 4.972272 6.457323 2.272672 2.263701 0.000000 2.963298 2.982701 4.847224 4.515684 4.226012 0.000000 2.437615 2.438237 6.195382 5.680429 5.172192 1.520647 0.000000 3.301126 4.081471 3.686872 3.277778 2.831106 1.413282 2.545916 0.000000 4.428454 5.046119 2.431415 2.437565 2.432544 2.449770 3.844912 1.413240 0.000000 3.931293 3.168447 5.050040 5.006287 5.047122 1.417677 2.553327 2.439273 2.810666 0.000000 5.133318 5.165519 2.833145 3.273922 3.690496 2.846358 4.366908 2.457687 1.413890 2.447725 0.000000 1.435021 1.438662 6.832446 6.705248 5.745432 2.557242 1.528701 3.449046 4.679668 3.360521 5.169460 0.000000 4.915873 4.343121 4.223454 4.504341 4.834954 2.458715 3.853365 2.823163 2.435014 1.411930 1.410372 4.616234 0.000000 5.342143 6.355178 1.415471 1.428517 1.415451 3.819806 5.063856 2.519174 1.501474 4.311373 2.520288 5.845508 3.809758 0.000000 3.363710 2.676610 6.991101 6.356383 6.127884 2.172849 1.105609 3.391123 4.573753 2.731800 4.872700 2.131451 4.113575 5.871929 0.000000 2.697275 3.365682 6.321608 5.515269 4.964479 2.172148 1.105215 2.677537 4.074011 3.432122 4.871629 2.132708 4.607641 5.055481 1.780481 0.000000 3.163611 4.483029 4.015857 3.363543 2.503381 2.178756 2.754642 1.094852 2.175298 3.435554 3.445286 3.543584 3.917845 2.721944 3.713465 2.466005 0.000000 4.253145 2.877364 6.115411 6.068090 6.113125 2.177398 2.755707 3.431821 3.906075 1.095445 3.437724 3.380783 2.174937 5.406807 2.554417 3.769725 4.341833 0.000000 6.112793 6.149991 2.518516 3.359347 4.029180 3.940542 5.461049 3.447608 2.179975 3.442919 1.094226 6.226885 2.182119 2.730547 5.948947 5.945159 4.345559 4.345761 0.000000 2.054650 2.054737 7.855762 7.604679 6.607085 3.538215 2.226338 4.406558 5.704652 4.347881 6.244226 1.104882 5.660322 6.813660 2.517523 2.507968 4.342487 4.226641 7.311465 0.000000 5.792213 4.893774 4.878291 5.321877 5.799700 3.448373 4.728246 3.917699 3.428290 2.176328 2.172119 5.403780 1.094555 4.689691 4.825753 5.563492 5.012352 2.503213 2.511541 6.415994 0.000000 C9H7F5 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 0 203.0883159999999 AuxInfo=1/0/N:13,10,11,8,7,6,9,12,14,1,2,3,4,5/E:(10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:21FFFFFC3CC3C3C3C3CC3CHHHHHHH/rB:;;;;;s6;s6;s8;s6;s9;s1s2s7;s10s11;s3s4s5s9;s7;s7;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2173053 0.3574733 0.3131208 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= 25515 LenC2= 4401 LenP2D= 15261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.94D-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= 151 151 151 152 152 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -845.271804269130 -845.285908270228 -0.014104001098 -845.476449306584 -0.190541036356 -845.485821386641 -0.009372080057 -845.490067083259 -0.004245696618 -845.491035860453 -0.000968777193 -845.491059327081 -0.000023466628 -845.491060004161 -0.000000677080 -845.491010524828 0.000049479333 -845.491010636094 -0.000000111266 -845.491010608670 0.000000027424 -845.491010716212 -0.000000107543 -845.491010716694 -0.000000000481 -845.491010716723 -0.000000000029 -845.491010716740 -0.000000000017 -845.491010717 15 8.416873392993e+02 -3.809508116164e+03 1.214806376734e+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= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 1.93D+02 8.54D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 5.10D+01 1.05D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 3.05D-01 7.02D-02. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 2.61D-04 2.27D-03. 48 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 5.68D-08 2.76D-05. 5 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 9.60D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 2.66D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.772 -1.016 100.728 -11.803 -10.459 63.055 205.714 -9.666 199.970 -27.526 -27.581 107.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.400S 2018-03-29T02:02:03.000+02:00 -24.30517 -24.30513 -24.29776 -24.28469 -24.28417 -10.15308 -10.07624 -9.95321 -9.94826 -9.94490 -9.93847 -9.93821 -9.93431 -9.93345 -1.18718 -1.13542 -1.11410 -1.10542 -1.08649 -0.81760 -0.75955 -0.72611 -0.69289 -0.64382 -0.60911 -0.57588 -0.56200 -0.51578 -0.51375 -0.51167 -0.49277 -0.48522 -0.46448 -0.45401 -0.44207 -0.41618 -0.39715 -0.38912 -0.38837 -0.38154 -0.36734 -0.36354 -0.35751 -0.35589 -0.34984 -0.34317 -0.34172 -0.33732 -0.33521 -0.32689 -0.30754 -0.25764 -0.25162 -0.08209 -0.06652 0.02511 0.02598 0.03253 0.03458 0.04415 0.08406 0.08757 0.09798 0.10654 0.11926 0.12562 0.12956 0.14820 0.15567 0.16534 0.18337 0.20495 0.22033 0.23309 0.24821 0.25836 0.26473 0.28003 0.28643 0.28995 0.30109 0.30857 0.31978 0.33420 0.34501 0.35242 0.36659 0.37555 0.37839 0.38413 0.39268 0.40583 0.42714 0.44180 0.46455 0.47528 0.50592 0.52005 0.54607 0.59571 0.60152 0.61992 0.66936 0.70032 0.72231 0.75418 0.75962 0.77362 0.79581 0.84986 0.86972 0.87485 0.89208 0.91322 0.92076 0.93266 0.95296 0.96164 0.98652 0.99502 1.01181 1.01762 1.02473 1.05634 1.06362 1.09321 1.10260 1.11795 1.12636 1.13779 1.17900 1.23241 1.29171 1.33035 1.45787 1.74774 1.79999 1.84423 1.99854 2.17208 22.22025 22.36677 22.40819 22.52517 22.53789 22.60802 22.63563 22.67611 22.75808 52.88831 52.91047 52.92985 52.98381 53.05816 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 F F F F F C C C C C C C C C H H H H H H H -0.192637 -0.198571 -0.165305 -0.168175 -0.165387 0.500628 -0.629627 -0.485654 0.296591 -0.354102 -0.346859 0.147627 -0.204595 0.254678 0.240238 0.242090 0.267343 0.249200 0.265708 0.207342 0.239466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F C C C C C C C C C -0.192637 -0.198571 -0.165305 -0.168175 -0.165387 0.500628 -0.147299 -0.218310 0.296591 -0.104902 -0.081151 0.354968 0.034871 0.254678 0.00000 -1.41536780e+00 7.44406037e-01 1.07794576e+00 1.18772463e+02 -1.01566913e+00 1.00728197e+02 -1.18029906e+01 -1.04594329e+01 6.30552447e+01 -8.4160 -0.0011 -0.0009 -0.0008 4.2856 6.5410 18.4018 24.0087 67.1281 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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