Gaussian 09 GINC-KIMIK2024 CBGUSER 000249764 EM64L-G09RevD.01 3-Feb-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 206.15489999999988 0 1 AuxInfo=1/0/N:14,9,10,11,12,8,13,7,6,2,3,4,5,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:25SOO1O1ONCC3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1380.inp" -scrdir="/scratch/" chk=000249764.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249764 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 R23 R24 R25 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 2 3 4 7 22 13 14 7 18 19 8 15 9 10 11 16 12 17 13 20 13 21 23 24 25 1.6778 1.4309 1.4401 1.7972 0.9761 1.373 1.4495 1.4859 1.0186 1.0226 1.5008 1.1269 1.4095 1.4028 1.3878 1.0912 1.3958 1.0985 1.4123 1.0884 1.4015 1.0857 1.094 1.0935 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 13 7 7 18 1 1 1 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 5 5 11 5 5 5 23 23 24 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 22 14 18 19 19 6 8 15 8 15 15 9 10 10 11 16 16 12 17 17 13 20 20 13 21 21 11 12 12 23 24 25 24 25 25 104.5801 106.5535 101.9206 122.5218 109.7972 109.3399 115.2032 117.9949 110.2457 110.6834 106.2495 103.1257 111.0924 108.6135 115.351 108.6131 109.7104 119.3907 121.1426 119.4576 120.75 119.9405 119.3087 120.8825 120.3162 118.7929 118.7423 121.8136 119.4427 118.6417 119.7459 121.6091 112.7288 125.746 121.5247 110.3552 110.3271 101.6543 112.0785 110.9335 111.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3 4 7 2 2 2 3 3 3 4 4 4 14 14 13 13 13 18 18 18 19 19 19 1 1 6 6 15 15 7 7 10 10 7 7 9 9 8 8 16 16 8 8 17 17 9 9 20 20 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 7 7 7 7 7 7 7 7 7 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 22 22 22 6 8 15 6 8 15 6 8 15 11 12 23 24 25 1 8 15 1 8 15 9 10 9 10 9 10 11 16 11 16 12 17 12 17 13 20 13 20 13 21 13 21 5 12 5 12 5 11 5 11 176.6685 45.6091 -68.964 52.6434 176.7795 -62.467 163.0962 -72.7677 47.9859 -59.8575 64.2786 -174.9679 -177.9503 2.281 61.1096 -63.291 178.8603 -154.9237 83.7855 -39.8131 87.8154 -33.4754 -157.074 126.4394 -54.6578 -116.6835 62.2193 6.3348 -174.7624 178.5477 -1.7688 -0.3738 179.3097 -178.4788 2.5886 0.4233 -178.5093 0.1507 179.7101 -179.5347 0.0247 -0.2475 -179.5962 178.701 -0.6477 -179.7524 0.0274 0.6776 -179.5426 179.7697 0.02 -0.8942 179.3561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5529 LenP2D= 18386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.05D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 85 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00271 0.00617 0.00709 0.01020 0.01219 0.01543 0.01646 0.01970 0.01995 0.02046 0.02063 0.02077 0.02105 0.02124 0.02145 0.02172 0.02653 0.03062 0.03526 0.04720 0.06571 0.07392 0.08846 0.10014 0.10649 0.12193 0.12612 0.13369 0.13999 0.15921 0.16000 0.16006 0.16010 0.16037 0.16106 0.16406 0.18871 0.22020 0.22989 0.23561 0.24371 0.25254 0.25502 0.26150 0.30889 0.33817 0.33864 0.34208 0.34375 0.34470 0.34738 0.34994 0.35388 0.36792 0.39201 0.39472 0.41511 0.41890 0.44718 0.44835 0.45833 0.47857 0.48268 0.50412 0.52205 0.63059 0.74711 3.30173 RFO step: Lambda=-2.44501708D-06. 1 2 3 0.00159553 0.00001923 0.00000000 0.00002412 0.00002296 0.00002296 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4.03230 3.07346 3.16646 8.70490 1.87857 2.62512 2.78094 2.47227 2.06212 2.05825 2.75657 2.07954 2.69743 2.69628 2.64490 2.07235 2.65177 2.07284 2.68656 2.06632 2.69110 2.06621 2.08973 2.08983 2.07658 1.75758 1.70017 0.91732 1.93860 1.83558 0.80769 1.79703 2.06625 2.27682 2.18569 1.81816 0.16581 2.03295 2.19539 2.17488 2.05842 2.04989 2.07712 2.13198 2.07407 2.11158 2.08634 2.08527 2.10570 2.10156 2.07590 2.08629 2.12657 2.07032 2.08848 2.08265 2.11206 2.01093 2.17200 2.10025 1.93761 1.93727 1.82996 1.92110 1.91801 1.91804 -0.52817 -2.50351 -2.29088 -0.49029 -3.11232 0.13937 -2.09579 1.56536 -1.46614 2.35753 -0.26451 2.98719 3.13244 -0.00689 1.07651 -1.06620 -3.13637 2.49436 3.06477 -0.07595 -0.55864 0.01177 -3.12894 -3.07512 0.06070 3.10833 -0.03904 -0.03414 3.10168 3.13854 -0.00387 0.00253 -3.13988 -3.13576 -0.00231 0.00007 3.13352 -0.00342 3.14086 3.13900 0.00009 -0.00171 3.13717 -3.13528 0.00360 -3.13770 0.00173 0.00129 3.14072 3.14005 0.00082 0.00121 -3.13801 -0.00002 -0.00005 -0.00010 -0.00031 -0.00001 0.00000 0.00003 0.00053 0.00029 -0.00036 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00011 -0.00071 -0.00133 0.00001 -0.00014 0.00063 0.00014 0.00002 0.00002 0.00014 -0.00015 0.00008 0.00015 -0.00006 0.00022 -0.00013 -0.00009 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00011 0.00004 0.00022 0.00000 -0.00006 -0.00001 0.00008 0.00001 0.00007 -0.00009 -0.00015 -0.00010 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 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 0.00031 0.00003 -0.00024 -0.00023 0.00000 -0.00001 0.00004 -0.00004 0.00035 -0.00030 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00011 0.00005 -0.00013 -0.00011 -0.00016 0.00022 0.00012 -0.00004 0.00055 -0.00007 -0.00039 -0.00024 0.00009 -0.00008 0.00047 -0.00059 0.00012 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00045 0.00053 0.00075 0.00937 0.00115 -0.00039 0.00914 0.00091 -0.00062 0.00914 0.00091 -0.00062 0.00009 0.00006 -0.00003 -0.00001 -0.00002 0.01005 0.00113 0.00109 0.00792 -0.00099 -0.00103 -0.00059 -0.00057 0.00078 0.00080 0.00082 0.00084 -0.00005 0.00003 -0.00007 0.00002 0.00000 0.00010 0.00001 0.00012 0.00006 0.00006 -0.00002 -0.00003 0.00004 0.00006 -0.00006 -0.00004 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00007 0.00040 0.00002 -0.00050 0.00053 0.00000 -0.00002 0.00003 0.00007 0.00104 -0.00048 -0.00003 0.00008 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00023 -0.00027 -0.00055 0.00017 -0.00025 0.00031 0.00071 0.00003 0.00121 -0.00054 -0.00066 -0.00121 0.00059 -0.00051 -0.00007 0.00004 0.00003 0.00008 -0.00009 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00003 0.00006 -0.00005 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00008 -0.00006 0.00000 -0.00001 -0.00004 0.00000 0.00004 0.00002 0.00102 0.00097 0.00118 0.00253 -0.00148 -0.00268 0.00278 -0.00123 -0.00243 0.00231 -0.00170 -0.00290 0.00016 -0.00003 -0.00010 -0.00009 -0.00008 0.00321 -0.00151 -0.00114 0.00294 -0.00177 -0.00140 -0.00061 -0.00061 0.00082 0.00082 0.00045 0.00045 -0.00012 -0.00002 -0.00012 -0.00002 0.00006 -0.00002 0.00006 -0.00002 0.00010 0.00009 0.00001 -0.00001 0.00003 -0.00001 0.00011 0.00007 -0.00020 -0.00002 -0.00019 -0.00001 0.00015 -0.00005 0.00019 -0.00001 0.00071 0.00004 -0.00074 0.00030 0.00001 -0.00003 0.00007 0.00003 0.00138 -0.00078 -0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00006 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00012 -0.00021 -0.00068 0.00006 -0.00041 0.00054 0.00083 -0.00001 0.00178 -0.00060 -0.00104 -0.00143 0.00062 -0.00051 0.00048 -0.00062 0.00014 0.00014 -0.00014 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00003 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00008 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00147 0.00150 0.00193 0.01190 -0.00029 -0.00310 0.01191 -0.00028 -0.00309 0.01144 -0.00075 -0.00356 0.00026 0.00003 -0.00013 -0.00009 -0.00010 0.01323 -0.00041 0.00001 0.01085 -0.00280 -0.00238 -0.00126 -0.00124 0.00168 0.00170 0.00126 0.00128 -0.00017 0.00001 -0.00019 -0.00001 0.00005 0.00008 0.00007 0.00010 0.00016 0.00015 -0.00002 -0.00003 0.00007 0.00005 0.00005 0.00003 -0.00023 -0.00002 -0.00022 0.00000 0.00014 -0.00010 0.00015 -0.00008 4.03301 3.07350 3.16572 8.70521 1.87858 2.62509 2.78101 2.47231 2.06350 2.05747 2.75653 2.07956 2.69741 2.69628 2.64486 2.07237 2.65179 2.07283 2.68662 2.06634 2.69111 2.06623 2.08976 2.08986 2.07657 1.75746 1.69996 0.91664 1.93865 1.83517 0.80823 1.79786 2.06624 2.27860 2.18509 1.81712 0.16439 2.03357 2.19488 2.17536 2.05780 2.05003 2.07725 2.13185 2.07407 2.11155 2.08631 2.08532 2.10571 2.10154 2.07591 2.08637 2.12652 2.07029 2.08850 2.08260 2.11209 2.01096 2.17206 2.10017 1.93761 1.93726 1.82997 1.92107 1.91805 1.91805 -0.52670 -2.50202 -2.28895 -0.47839 -3.11261 0.13627 -2.08389 1.56507 -1.46923 2.36897 -0.26526 2.98363 3.13270 -0.00686 1.07638 -1.06630 -3.13647 2.50760 3.06435 -0.07594 -0.54779 0.00897 -3.13133 -3.07638 0.05945 3.11001 -0.03734 -0.03288 3.10296 3.13837 -0.00386 0.00234 -3.13989 -3.13570 -0.00223 0.00014 3.13362 -0.00326 3.14101 3.13898 0.00006 -0.00164 3.13722 -3.13523 0.00363 -3.13794 0.00171 0.00107 3.14072 3.14019 0.00073 0.00137 -3.13809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001334 0.000174 0.006168 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.525306e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 2 3 4 7 22 13 14 7 18 19 8 15 9 10 11 16 12 17 13 20 13 21 23 24 25 2.1338 1.6264 1.6756 4.6064 0.9941 1.3892 1.4716 1.3083 1.0912 1.0892 1.4587 1.1004 1.4274 1.4268 1.3996 1.0966 1.4033 1.0969 1.4217 1.0934 1.4241 1.0934 1.1058 1.1059 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 2 2 2 3 3 4 1 13 7 7 18 1 1 1 6 6 8 7 7 9 8 8 11 8 8 12 9 9 13 10 10 13 5 5 11 5 5 5 23 23 24 1 1 1 1 1 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 7 4 7 7 22 14 18 19 19 6 8 15 8 15 15 9 10 10 11 16 16 12 17 17 13 20 20 13 21 21 11 12 12 23 24 25 24 25 25 100.7018 97.4128 52.5585 111.0735 105.1711 46.2771 102.962 118.3876 130.4523 125.2307 104.1729 9.5005 116.4795 125.7863 124.6113 117.9387 117.45 119.0101 122.1537 118.8354 120.9844 119.5386 119.477 120.6478 120.4102 118.9403 119.5358 121.8433 118.6208 119.6609 119.3268 121.0121 115.2179 124.4465 120.3354 111.0169 110.9975 104.8493 110.0708 109.894 109.8958 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 4 7 2 2 2 3 3 3 4 4 4 14 14 13 13 13 18 18 18 19 19 19 1 1 6 6 15 15 7 7 10 10 7 7 9 9 8 8 16 16 8 8 17 17 9 9 20 20 10 10 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 7 7 7 7 7 7 7 7 7 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 22 22 22 6 8 15 6 8 15 6 8 15 11 12 23 24 25 1 8 15 1 8 15 9 10 9 10 9 10 11 16 11 16 12 17 12 17 13 20 13 20 13 21 13 21 5 12 5 12 5 11 5 -30.2619 -143.4407 -131.2578 -28.0913 -178.3229 7.9854 -120.0802 89.6882 -84.0035 135.0765 -15.1551 171.1532 179.4758 -0.3947 61.6797 -61.089 -179.7008 142.9164 175.5982 -4.3515 -32.0074 0.6743 -179.2753 -176.1914 3.4778 178.0941 -2.2366 -1.956 177.7132 179.8253 -0.2218 0.145 -179.9021 -179.6656 -0.1322 0.0042 179.5376 -0.1959 179.9582 179.8512 0.0052 -0.0982 179.7466 -179.6384 0.2064 -179.7771 0.0992 0.0738 179.9501 179.9115 0.0473 0.0695 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,9,10,11,12,8,13,7,6,2,3,4,5,1/E:(2,3)(4,5)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:25SOO1O1ONCC3C3C3C3C3C3CHHHHHHHHHHH/rB:s1;s1;s1;;;s1s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677842 0.000000 1.430863 2.463986 0.000000 1.440094 2.503168 2.517311 0.000000 6.571062 8.114202 6.683423 6.576271 0.000000 2.578898 2.839476 3.807238 2.964109 6.434342 0.000000 1.797234 2.700173 2.649410 2.649186 5.653730 1.485870 0.000000 2.724665 4.055766 3.258785 3.174205 4.154691 2.523846 1.500797 0.000000 3.850672 5.092612 4.009776 4.509252 3.602666 3.576842 2.513014 1.409468 0.000000 3.190366 4.668319 3.844300 2.995041 3.704695 3.152041 2.529365 1.402761 2.428782 0.000000 4.985917 6.366555 5.058811 5.421608 2.319075 4.755630 3.795409 2.431657 1.387831 2.809064 0.000000 4.497717 6.036735 4.934314 4.239176 2.469308 4.448604 3.813756 2.434369 2.812533 1.395844 2.455303 0.000000 5.234498 6.753254 5.439099 5.294081 1.372999 5.095219 4.288235 2.787746 2.409500 2.405799 1.412295 1.401472 0.000000 7.276435 8.865249 7.461520 7.009706 1.449483 7.221929 6.560494 5.080971 4.824294 4.269158 3.663633 2.876037 2.419595 0.000000 2.406804 2.912398 2.829497 3.579800 6.090514 2.132245 1.126862 2.159393 2.581078 3.449109 3.967803 4.593183 4.779970 7.162099 0.000000 4.117660 5.106872 4.132283 5.047215 4.463145 3.787382 2.715093 2.170849 1.091206 3.418492 2.144634 3.903716 3.400155 5.776209 2.304367 0.000000 2.949878 4.331124 3.842190 2.290332 4.610350 3.058184 2.754454 2.174836 3.428773 1.098452 3.907354 2.152199 3.398489 4.935113 3.836251 4.332493 0.000000 3.471806 3.571524 4.566536 3.977530 6.610667 1.018586 2.071908 2.937204 3.666865 3.726699 4.830800 4.883286 5.328952 7.496414 2.305893 3.699867 3.821751 0.000000 2.989447 3.486914 4.301410 2.894549 6.114489 1.022555 2.080080 2.605452 3.784641 2.768279 4.754315 3.990570 4.820969 6.736410 2.967667 4.239453 2.490504 1.632800 0.000000 5.910292 7.230133 5.844495 6.452150 2.498213 5.653351 4.680387 3.428952 2.168698 3.897120 1.088401 3.431172 2.165726 3.946515 4.656654 2.495893 4.995300 5.609241 5.724796 0.000000 5.142644 6.678954 5.626413 4.602925 2.779147 5.165247 4.680060 3.413819 3.898187 2.151980 3.445128 1.085724 2.176680 2.600933 5.554568 4.989342 2.463699 5.663213 4.554209 4.333354 0.000000 2.272128 0.976054 3.340634 2.692341 8.426546 2.593649 2.971876 4.351841 5.478233 4.855935 6.743039 6.250325 7.057007 9.121807 3.310105 5.543490 4.398801 3.291036 3.144097 7.644879 6.832162 0.000000 7.010457 8.650983 7.101810 6.652187 2.097872 7.313606 6.562675 5.132066 5.042596 4.201787 4.015643 2.867986 2.728268 1.094021 7.224306 6.029561 4.739591 7.724836 6.832007 4.418715 2.416930 8.959704 0.000000 7.359687 8.879843 7.746529 6.962471 2.097105 7.020237 6.577685 5.154308 5.073896 4.212362 4.045183 2.868646 2.742890 1.093470 7.271002 6.068152 4.751045 7.265237 6.413357 4.454871 2.400310 9.020295 1.814350 0.000000 8.280253 9.871856 8.385765 8.074799 1.987667 8.206175 7.512773 6.016658 5.583956 5.311503 4.302297 3.930042 3.255489 1.098437 8.033168 6.446740 6.020765 8.418535 7.752342 4.327047 3.698330 10.153729 1.806142 1.806726 0.000000 1.5641682 0.2986353 0.2893170 -14.02150 -9.98785 -9.97887 -9.95936 -9.93094 -9.92423 -9.92191 -9.92003 -9.91552 -7.93649 -5.95641 -5.95394 -5.95107 -1.11239 -0.99672 -0.98391 -0.95310 -0.86594 -0.80042 -0.73024 -0.70462 -0.69032 -0.64909 -0.59418 -0.57958 -0.54951 -0.52485 -0.50217 -0.48181 -0.46887 -0.45277 -0.44661 -0.43438 -0.41996 -0.41028 -0.39919 -0.39601 -0.37470 -0.36591 -0.36053 -0.35221 -0.33185 -0.30981 -0.29572 -0.29265 -0.28458 -0.27523 -0.27010 -0.25895 -0.24825 -0.23315 -0.20604 -0.06034 -0.05133 -0.01395 0.01908 0.03271 0.04042 0.05681 0.07644 0.07834 0.08324 0.08838 0.09452 0.12296 0.12600 0.13248 0.14702 0.14984 0.16600 0.17209 0.18020 0.19092 0.19155 0.21151 0.21555 0.24419 0.26515 0.27588 0.28657 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,9,10,11,12,7,8,13,6,5;3,4,1;2/E:(2,3)(4,5);(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.1,2.1;1.1/rA:25SO1O1O1ONC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;;s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.133800 0.000000 1.626403 2.913277 0.000000 1.675619 2.878086 2.722624 0.000000 8.871744 9.002732 9.349381 7.272888 0.000000 3.323134 2.519367 4.105006 2.557377 6.549803 0.000000 4.606437 3.717659 5.271219 3.654747 5.678491 1.308271 0.000000 5.416568 4.967464 6.036312 4.113190 4.221498 2.450993 1.458712 0.000000 6.819923 6.195181 7.386447 5.540343 3.664973 3.712146 2.486951 1.427416 0.000000 5.173632 5.304739 5.782997 3.628936 3.745357 2.964395 2.525655 1.426810 2.457201 0.000000 7.794153 7.420066 8.325980 6.365246 2.373556 4.905072 3.779113 2.460375 1.399619 2.836532 0.000000 6.397771 6.693031 6.936709 4.787341 2.489109 4.365224 3.805491 2.458899 2.830900 1.403258 2.468634 0.000000 7.614276 7.635991 8.131270 6.051782 1.389155 5.168104 4.293604 2.835329 2.437598 2.444364 1.421668 1.424068 0.000000 9.125389 9.581765 9.567598 7.486750 1.471609 7.254983 6.583217 5.145092 4.893354 4.299240 3.731085 2.896825 2.457486 0.000000 5.325294 4.036769 5.931294 4.598088 6.224855 2.066789 1.100447 2.195168 2.672356 3.492515 4.069770 4.653082 4.882161 7.283706 0.000000 7.275805 6.337266 7.830211 6.163118 4.534158 4.002455 2.694754 2.187148 1.096641 3.451535 2.161506 3.927537 3.431205 5.856094 2.410783 0.000000 4.241360 4.704721 4.890016 2.633874 4.640733 2.693504 2.773460 2.196226 3.457696 1.096900 3.933379 2.159164 3.433889 4.947944 3.859761 4.367386 0.000000 2.942879 1.546419 3.717361 2.774667 7.634798 1.091228 2.180568 3.494543 4.665889 4.044774 5.923861 5.447502 6.250869 8.340252 2.536752 4.794250 3.675377 0.000000 2.648988 2.630320 3.530562 1.527513 6.477409 1.089177 2.131171 2.782589 4.189030 2.735672 5.184258 4.095648 5.146931 6.970678 3.078891 4.704200 2.083437 1.720206 0.000000 8.849213 8.367685 9.360151 7.445688 2.554623 5.867734 4.669281 3.461968 2.183907 3.929561 1.093449 3.448470 2.169340 4.024459 4.773383 2.516282 5.026291 6.845438 6.227107 0.000000 6.554084 7.173494 7.056292 4.911699 2.780986 5.031968 4.683416 3.444407 3.924261 2.160468 3.464501 1.093391 2.197255 2.592106 5.612864 5.020889 2.469591 6.077751 4.549763 4.355530 0.000000 2.548123 0.994099 2.808423 3.592437 9.707404 3.268747 4.380065 5.661690 6.839216 6.041594 8.085871 7.422062 8.342042 10.298767 4.577933 6.914829 5.453388 2.267373 3.429223 9.007791 7.903499 0.000000 8.839003 9.400878 9.426631 7.170440 2.134431 7.149729 6.592859 5.205459 5.132538 4.229984 4.106377 2.887450 2.785016 1.105839 7.366690 6.135288 4.747050 8.224424 6.775043 4.526561 2.391079 10.181157 0.000000 8.776567 9.370969 9.055028 7.185622 2.134230 7.148087 6.580865 5.196108 5.121826 4.223965 4.098277 2.884248 2.780642 1.105889 7.344102 6.122947 4.739888 8.207255 6.783257 4.518496 2.391409 10.023795 1.812525 0.000000 10.223711 10.657362 10.646535 8.585487 2.049885 8.301588 7.568424 6.115442 5.701723 5.361059 4.422438 3.965034 3.323220 1.098879 8.204574 6.583611 6.042371 9.389665 8.053492 4.472183 3.686507 11.369577 1.804833 1.804895 0.000000 1.3015454 0.2020139 0.1795611 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5221 LenP2D= 17051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1063.46744742483 -1063.47433815885 -0.006890734016 -1063.87991732327 -0.405579164422 -1063.92221165349 -0.042294330221 -1063.99398303342 -0.071771379927 -1063.99990341769 -0.005920384275 -1064.00088198747 -0.000978569771 -1064.00104489844 -0.000162910979 -1064.00105918320 -0.000014284756 -1064.00108908358 -0.000029900382 -1064.00108849792 0.000000585658 -1064.00108937371 -0.000000875782 -1064.00108937143 0.000000002273 -1064.00108940061 -0.000000029179 -1064.00108940448 -0.000000003871 -1064.00108940453 -0.000000000042 -1064.00108940455 -0.000000000029 -1064.00108940455 0.000000000006 -1064.00108940 18 1.061773312095e+03 -4.623730233635e+03 1.438055940951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72028951e+00 7.56502235e-01 2.03239247e+00 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.029272570 0.102015069 0.061055780 -0.055755678 0.022281837 -0.008946961 0.021263615 0.012541372 -0.197201565 0.029451315 -0.170504982 0.092237078 0.009527644 0.003194309 -0.002548062 0.006768608 0.003166189 0.001689076 0.019369067 0.047770446 0.031970884 -0.004047829 0.002288753 -0.005016262 -0.005272816 0.006659851 -0.002584566 -0.006409102 -0.010300390 0.007760748 -0.000558290 0.000116414 0.000493529 0.002465657 -0.003830083 0.001455129 0.002887350 0.011835706 -0.004716275 0.009824514 0.008236422 -0.004737775 -0.002108882 -0.016985582 0.003044967 -0.002073747 0.002959341 -0.001536902 0.000975570 0.001558205 -0.001151209 -0.005890565 0.010879342 0.001713122 0.000571988 -0.009842964 0.002272922 0.003002539 0.001166907 -0.000737261 0.002217808 -0.004526306 0.001497305 0.000636110 -0.000030699 0.015775505 -0.000949910 -0.008311008 -0.001894838 0.000334993 -0.005081532 0.007570473 0.003042613 -0.007256616 0.002535159 0.197201565 0.036927860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.16768380986 -1064.16779402486 -0.000110215003 -1064.16757508344 0.000218941428 -1064.16778599491 -0.000210911478 -1064.16780648471 -0.000020489797 -1064.16783440323 -0.000027918523 -1064.16783381852 0.000000584713 -1064.16783453073 -0.000000712207 -1064.16783449254 0.000000038184 -1064.16783458098 -0.000000088441 -1064.16783458831 -0.000000007327 -1064.16783458853 -0.000000000219 -1064.16783458856 -0.000000000030 -1064.16783458855 0.000000000005 -1064.16783459 14 1.060027367868e+03 -4.369245547235e+03 1.313068107602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.213302 -18.828857 -18.741784 -18.738451 -18.738116 -14.037882 -10.005111 -9.998973 -9.976500 -9.949483 -9.947587 -9.944111 -9.940724 -9.937077 -7.805459 -5.826182 -5.824415 -5.819169 -1.005448 -0.928262 -0.882316 -0.850028 -0.841205 -0.810673 -0.729383 -0.717029 -0.673889 -0.622412 -0.588196 -0.570015 -0.556799 -0.516953 -0.504865 -0.488799 -0.452542 -0.441846 -0.435634 -0.419657 -0.405477 -0.395796 -0.387977 -0.383008 -0.376386 -0.354353 -0.352359 -0.346183 -0.344443 -0.322711 -0.309911 -0.303377 -0.264293 -0.236867 -0.231089 -0.224429 -0.217322 -0.211078 -0.200271 -0.121495 -0.096503 -0.070956 -0.026026 -0.001266 0.015705 0.029352 0.064708 0.072844 0.076206 0.077605 0.087100 0.110597 0.122636 0.134125 0.139101 0.146214 0.160359 0.165497 0.179080 0.201274 0.206789 0.221482 0.228506 0.236019 0.248905 0.266352 0.272293 0.280166 0.283873 0.305122 0.325035 0.336633 0.339555 0.345746 0.361792 0.368575 0.373459 0.378415 0.387886 0.399701 0.404254 0.413933 0.420207 0.440506 0.447825 0.460288 0.469984 0.491346 0.495435 0.520005 0.548795 0.571902 0.586378 0.590323 0.609227 0.629146 0.639264 0.653794 0.667768 0.696851 0.702937 0.743366 0.744589 0.752471 0.762425 0.767476 0.823608 0.831526 0.853801 0.864686 0.885166 0.898943 0.937786 0.940700 0.946141 0.974784 0.998827 1.023931 1.029590 1.048355 1.072350 1.090109 1.137985 1.162520 1.176683 1.227943 1.285682 1.297590 1.366334 1.438746 1.455057 1.514882 1.670630 1.750252 5.034433 5.056802 5.085491 7.133259 22.230833 22.473082 22.486203 22.535556 22.539761 22.621507 22.689302 22.746501 31.487062 41.395152 41.429852 41.521594 41.527344 191.322311 121.097521 29.116211 29.119432 29.121897 29.119501 22.042531 15.957139 15.955721 15.958146 15.954459 15.954935 15.954297 15.954196 15.954282 18.404747 17.467367 17.474111 17.478783 2.550426 2.590103 2.001201 2.685737 2.829320 1.593264 1.727550 1.607774 1.654400 1.674829 1.481990 2.698415 2.004277 1.289875 1.287399 1.723240 1.439794 1.195030 1.310369 1.275913 1.310331 1.558753 1.931162 1.062999 1.749047 1.348790 2.281851 1.600626 2.018180 2.088443 2.041466 1.592238 1.145167 2.314393 1.767521 2.338418 2.284187 2.368631 2.505296 1.686250 2.949729 1.406357 1.726882 3.068916 1.974229 2.784534 1.213427 1.265496 1.526607 1.554283 1.418510 1.298754 1.466332 1.520197 1.704443 1.183845 1.333243 1.338829 1.854561 1.313130 1.105307 1.986821 1.506423 1.324174 1.514421 1.945893 1.207602 1.551170 1.503517 1.344984 1.943824 1.925705 1.770062 2.076835 1.586532 1.971568 1.475449 1.806549 1.508835 2.354740 1.466644 2.575113 2.450585 2.383197 2.049427 2.349151 1.653806 2.635501 2.495087 2.531014 2.596041 2.270295 2.587193 3.288004 2.655500 1.987050 2.580399 2.766230 2.157061 2.556535 2.590959 2.550580 2.648598 2.754170 2.675316 2.848299 2.611768 2.958135 2.891888 2.793294 2.792057 3.170990 2.872494 2.836204 2.669685 2.626784 2.905439 2.500018 2.829570 2.712743 2.878635 2.917512 2.908558 3.036124 2.660579 3.317136 2.823306 3.981772 3.467753 2.990561 3.881282 3.907930 5.008371 5.370487 13.835135 13.821533 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-1.03845 -0.98320 -1.08469 -0.50042 -0.12218 -0.14544 0.02474 0.30091 -0.06602 -0.12052 -0.33402 0.01064 -0.00955 0.02487 0.02152 -0.04002 -0.06004 -0.11547 -0.01592 -0.00696 -0.02216 -0.05510 -0.06509 0.01693 -0.00313 0.00620 -0.00854 0.00951 0.00389 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74139 1.22683 0.98335 1.00276 1.21628 0.72611 1.79422 1.79159 1.79783 0.21037 0.21255 0.20931 0.65251 0.59224 0.70489 0.33939 0.53921 0.33314 1.13254 0.85946 0.94602 0.95308 1.13669 1.03444 1.19028 0.44851 0.46906 0.53529 1.13286 0.85896 0.97828 1.01738 1.21162 1.09138 0.95538 0.51663 0.48019 0.34430 1.13272 0.85913 0.95904 1.00335 0.91461 1.13676 1.24935 0.32426 0.53011 0.57668 1.13234 0.85935 0.94737 0.89899 1.06691 1.07227 1.28902 0.26914 0.24497 0.46872 1.15935 0.83083 0.85104 0.78218 1.04944 1.06885 0.95470 0.19396 0.23409 0.38152 1.17452 0.81404 0.77817 0.50031 0.90801 0.95525 0.68396 0.07451 0.15529 0.18340 1.17430 0.81407 0.75355 0.40206 0.89527 0.91566 0.81851 -0.13529 -0.33347 0.22730 1.17442 0.81403 0.75605 0.55855 0.92057 0.94166 0.73852 0.07113 0.14517 0.23964 1.17440 0.81394 0.75388 0.60262 0.94294 0.93168 0.72604 0.13481 0.04733 0.20719 1.17434 0.81411 0.75032 0.55099 0.94018 0.90649 0.78459 0.10008 0.08696 0.23697 1.17432 0.81410 0.74775 0.53964 0.90699 0.93722 0.79396 0.02274 0.14764 0.27018 1.17451 0.81401 0.78325 0.31280 0.78110 0.95306 0.78070 -0.00903 -0.12016 0.19183 1.17435 0.81431 0.74963 0.69419 0.95981 0.70359 0.97142 0.22009 0.06421 0.18519 0.51442 0.23082 0.51397 0.24922 0.50867 0.20728 0.42504 0.17616 0.43771 0.16384 0.50990 0.22721 0.51351 0.22959 0.48149 0.17151 0.51088 0.25676 0.51076 0.25611 0.51189 0.23353 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C H H H H H H H H H H H 0.926047 -0.705369 -0.586978 -0.685994 -0.249073 -0.505958 -0.227462 0.468039 -0.359729 -0.334831 -0.345013 -0.354524 0.337911 -0.536794 0.254762 0.236808 0.284054 0.398798 0.398451 0.262888 0.256891 0.347007 0.232357 0.233130 0.254581 0.00000 3.00295893e+00 1.28835678e+00 -2.46444225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6328 3.2747 -0.6264 8.3292 -96.3985 -80.8923 -98.0163 -22.2481 6.8293 4.9050 -4.6295 10.8767 -6.2473 -22.2481 6.8293 4.9050 245.6693 60.6867 -50.6595 79.3261 17.5452 -34.0536 63.5033 13.8617 -18.2347 -34.0920 -5883.3507 -999.7397 -218.4873 -774.1267 90.2013 -381.6075 51.4219 -41.1717 44.4817 -1136.2058 -1166.2686 -239.2102 149.9550 29.7098 -164.1056 0 -1064.1678346 5.901E-9 1.055E-4 -3.4419046,8.0865914,-4.6446868,-16.5409373,5.0773933,3.6467678 C01 [X(C8H11N1O4S1)] 3.0029589 1.2883568 -0.2464442 @ -0.000025022 -0.000080226 0.000141995 0.000418361 -0.000054363 -0.000046443 0.000045019 0.000039304 -0.000031897 -0.000122301 0.000053251 -0.000178589 -0.000028121 0.000021883 0.000001036 -0.000099504 -0.000501143 0.000012727 0.000120640 0.000001909 -0.000018450 0.000043830 0.000127479 0.000073088 0.000040578 0.000003110 0.000015238 -0.000009617 0.000003313 -0.000000416 -0.000034617 0.000013104 -0.000005072 -0.000006255 0.000017152 -0.000009821 0.000056831 -0.000012520 0.000006800 0.000031650 -0.000007798 -0.000014829 -0.000044292 -0.000034587 0.000008811 -0.000005302 0.000005176 0.000010422 0.000009106 0.000000600 0.000008249 -0.000303725 -0.000011360 -0.000036944 -0.000151359 0.000356906 0.000050155 0.000003237 0.000004023 0.000005999 -0.000002001 -0.000006965 -0.000005627 0.000067335 0.000079674 0.000039028 -0.000005150 -0.000001915 -0.000013585 -0.000000479 -0.000007677 -0.000003236 0.000001160 -0.000008329 -0.000008638 206.15489999999988 AuxInfo=1/0/N:14,9,10,11,12,7,8,13,6,5;3,4,1;2/E:(2,3)(4,5);(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.1,2.1;1.1/rA:25SO1O1O1ONC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;;s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000249764 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:14,9,10,11,12,7,8,13,6,5;3,4,1;2/E:(2,3)(4,5);(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.1,2.1;1.1/rA:25SO1O1O1ONC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;;s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4563.inp" -scrdir="/scratch/" chk=000249764-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249764 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000501 0.000114 0.130284 0.033463 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.893204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.9822382514 170 392 170 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,9,10,11,12,7,8,13,6,5;3,4,1;2/E:(2,3)(4,5);(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.1,2.1;1.1/rA:25SO1O1O1ONC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;;s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.133800 0.000000 1.626403 2.913277 0.000000 1.675619 2.878086 2.722624 0.000000 8.871744 9.002732 9.349381 7.272887 0.000000 3.323134 2.519366 4.105007 2.557378 6.549803 0.000000 4.606438 3.717659 5.271219 3.654747 5.678490 1.308271 0.000000 5.416568 4.967464 6.036312 4.113189 4.221498 2.450992 1.458711 0.000000 6.819923 6.195182 7.386448 5.540344 3.664973 3.712146 2.486951 1.427417 0.000000 5.173632 5.304738 5.782997 3.628936 3.745357 2.964395 2.525654 1.426810 2.457201 0.000000 7.794153 7.420065 8.325980 6.365246 2.373556 4.905072 3.779113 2.460375 1.399619 2.836532 0.000000 6.397772 6.693031 6.936710 4.787342 2.489108 4.365225 3.805491 2.458899 2.830900 1.403259 2.468634 0.000000 7.614276 7.635992 8.131271 6.051783 1.389154 5.168104 4.293604 2.835330 2.437598 2.444365 1.421669 1.424068 0.000000 9.125390 9.581765 9.567599 7.486750 1.471609 7.254983 6.583217 5.145093 4.893355 4.299241 3.731085 2.896825 2.457486 0.000000 5.325294 4.036768 5.931294 4.598088 6.224854 2.066788 1.100447 2.195168 2.672356 3.492514 4.069770 4.653082 4.882161 7.283706 0.000000 7.275805 6.337266 7.830211 6.163118 4.534159 4.002455 2.694754 2.187149 1.096642 3.451536 2.161506 3.927537 3.431205 5.856095 2.410783 0.000000 4.241361 4.704721 4.890016 2.633874 4.640733 2.693504 2.773459 2.196226 3.457696 1.096899 3.933379 2.159164 3.433889 4.947944 3.859761 4.367386 0.000000 2.942879 1.546418 3.717361 2.774666 7.634798 1.091228 2.180568 3.494543 4.665890 4.044774 5.923861 5.447503 6.250870 8.340252 2.536752 4.794250 3.675377 0.000000 2.648989 2.630320 3.530563 1.527514 6.477408 1.089177 2.131170 2.782588 4.189030 2.735672 5.184258 4.095649 5.146931 6.970679 3.078890 4.704200 2.083438 1.720206 0.000000 8.849213 8.367685 9.360152 7.445688 2.554623 5.867734 4.669280 3.461968 2.183906 3.929562 1.093449 3.448470 2.169340 4.024460 4.773383 2.516282 5.026291 6.845438 6.227106 0.000000 6.554084 7.173493 7.056292 4.911699 2.780986 5.031968 4.683415 3.444407 3.924261 2.160467 3.464501 1.093391 2.197255 2.592107 5.612863 5.020889 2.469590 6.077751 4.549763 4.355530 0.000000 2.548123 0.994099 2.808423 3.592436 9.707403 3.268747 4.380065 5.661689 6.839217 6.041594 8.085871 7.422063 8.342043 10.298767 4.577932 6.914829 5.453387 2.267372 3.429223 9.007790 7.903498 0.000000 8.839003 9.400877 9.426631 7.170440 2.134431 7.149728 6.592859 5.205460 5.132537 4.229984 4.106377 2.887450 2.785016 1.105839 7.366690 6.135289 4.747049 8.224423 6.775043 4.526561 2.391079 10.181156 0.000000 8.776568 9.370969 9.055028 7.185622 2.134229 7.148087 6.580865 5.196108 5.121826 4.223965 4.098277 2.884248 2.780642 1.105889 7.344102 6.122947 4.739888 8.207256 6.783258 4.518496 2.391409 10.023795 1.812524 0.000000 10.223711 10.657361 10.646535 8.585487 2.049885 8.301588 7.568424 6.115443 5.701723 5.361059 4.422439 3.965034 3.323220 1.098879 8.204574 6.583611 6.042371 9.389665 8.053492 4.472183 3.686508 11.369577 1.804834 1.804894 0.000000 C8H11NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:14,9,10,11,12,7,8,13,6,5;3,4,1;2/E:(2,3)(4,5);(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.1,2.1;1.1/rA:25SO1O1O1ONC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s1;s1;;;s6;s7;s8;s8;s9;s10;s5s11s12;s5;s7;s9;s10;s6;s6;s11;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3015453 0.2020139 0.1795611 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= 6105 NPrTT= 30707 LenC2= 5221 LenP2D= 17051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.30D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1063.63467978337 -1063.69581327194 -0.061133488568 -1062.18373722988 1.512076042060 -1063.43078236675 -1.247045136869 -1063.89649476166 -0.465712394909 -1063.99840583323 -0.101911071571 -1063.89928817240 0.099117660832 -1064.16295848076 -0.263670308366 -1064.16302611371 -0.000067632950 -1064.16760195208 -0.004575838366 -1064.16763808806 -0.000036135976 -1064.16767048009 -0.000032392034 -1064.16784443708 -0.000173956987 -1064.16784171919 0.000002717883 -1064.16784463497 -0.000002915770 -1064.16784481729 -0.000000182324 -1064.16784488304 -0.000000065754 -1064.16784494746 -0.000000064420 -1064.16784495145 -0.000000003990 -1064.16784495175 -0.000000000296 -1064.16784495178 -0.000000000031 -1064.16784495176 0.000000000016 -1064.16784495 22 1.060027409986e+03 -4.369245842229e+03 1.313068349040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.26D-15 1.28D-09 XBig12= 8.20D+02 1.83D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.26D-15 1.28D-09 XBig12= 3.38D+02 3.27D+00. 75 vectors produced by pass 2 Test12= 8.26D-15 1.28D-09 XBig12= 1.45D+00 2.09D-01. 75 vectors produced by pass 3 Test12= 8.26D-15 1.28D-09 XBig12= 1.14D-03 6.59D-03. 57 vectors produced by pass 4 Test12= 8.26D-15 1.28D-09 XBig12= 3.15D-07 7.97D-05. 11 vectors produced by pass 5 Test12= 8.26D-15 1.28D-09 XBig12= 1.86D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.28D-09 XBig12= 2.31D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 371 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.607 -14.579 144.377 -8.624 0.857 70.533 504.401 -46.369 327.113 -39.480 -19.044 160.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT965.100S Sat Feb 3 03:05:07 2018 -88.21329 -18.82886 -18.74178 -18.73845 -18.73811 -14.03788 -10.00511 -9.99897 -9.97650 -9.94948 -9.94759 -9.94411 -9.94073 -9.93708 -7.80544 -5.82617 -5.82440 -5.81915 -1.00545 -0.92826 -0.88231 -0.85003 -0.84120 -0.81068 -0.72938 -0.71703 -0.67389 -0.62241 -0.58819 -0.57001 -0.55680 -0.51696 -0.50486 -0.48880 -0.45254 -0.44184 -0.43563 -0.41966 -0.40548 -0.39580 -0.38797 -0.38301 -0.37639 -0.35435 -0.35236 -0.34618 -0.34444 -0.32271 -0.30991 -0.30338 -0.26430 -0.23687 -0.23109 -0.22443 -0.21733 -0.21108 -0.20027 -0.12149 -0.09651 -0.07096 -0.02602 -0.00126 0.01571 0.02937 0.06471 0.07285 0.07621 0.07761 0.08710 0.11059 0.12264 0.13412 0.13910 0.14623 0.16036 0.16550 0.17908 0.20127 0.20681 0.22147 0.22849 0.23605 0.24891 0.26636 0.27229 0.28018 0.28392 0.30509 0.32502 0.33665 0.33952 0.34576 0.36179 0.36859 0.37343 0.37843 0.38787 0.39971 0.40428 0.41394 0.42022 0.44051 0.44782 0.46028 0.46999 0.49135 0.49544 0.52001 0.54880 0.57190 0.58638 0.59033 0.60925 0.62906 0.63927 0.65381 0.66775 0.69684 0.70293 0.74336 0.74459 0.75248 0.76242 0.76748 0.82364 0.83153 0.85384 0.86469 0.88517 0.89894 0.93779 0.94072 0.94615 0.97480 0.99879 1.02394 1.02957 1.04837 1.07236 1.09012 1.13801 1.16251 1.17669 1.22793 1.28566 1.29760 1.36634 1.43874 1.45510 1.51490 1.67062 1.75025 5.03441 5.05671 5.08545 7.13326 22.23083 22.47308 22.48620 22.53556 22.53976 22.62151 22.68930 22.74650 31.48706 41.39515 41.42985 41.52160 41.52734 191.32233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C H H H H H H H H H H H 0.926188 -0.705436 -0.587009 -0.686018 -0.249050 -0.506031 -0.227431 0.468106 -0.359776 -0.334754 -0.344934 -0.354514 0.337779 -0.536735 0.254748 0.236783 0.284026 0.398842 0.398451 0.262837 0.256875 0.347014 0.232350 0.233116 0.254572 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 S O O O O N C C C C C C C C 0.926188 -0.358422 -0.587009 -0.686018 -0.249050 0.291263 0.027317 0.468106 -0.122993 -0.050727 -0.082097 -0.097640 0.337779 0.183303 0.00000 3.13107309e+00 9.35413445e-01 -2.43511426e-01 2.47607073e+02 -1.45792916e+01 1.44376859e+02 -8.62353881e+00 8.57355523e-01 7.05332403e+01 -2.2485 -1.2326 0.0024 0.0028 0.0029 6.7115 23.1166 35.3757 50.7327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9743 35.3484 50.6865 61.5979 93.6414 131.6530 143.6719 161.6583 187.5358 202.4146 234.9965 247.6497 278.1098 316.8802 346.7906 374.0643 383.0393 404.4747 418.1906 430.8680 501.1008 514.5653 604.5504 628.2020 724.3429 729.0751 755.4042 794.9772 822.0529 829.8533 836.7840 897.6545 898.9262 967.6241 975.6228 976.3217 997.0927 1015.6983 1111.6442 1112.4943 1127.7629 1156.8205 1190.6459 1238.9892 1261.9242 1269.1363 1318.2985 1341.8861 1387.3628 1437.8042 1444.3406 1469.4464 1469.9170 1506.7191 1562.4790 1611.6374 1620.5635 1716.0644 2515.7744 2579.3659 2976.7826 3072.4304 3092.5483 3127.7121 3132.6391 3139.7582 3171.7909 3176.4623 3561.4976 8.2595 5.9031 5.7198 5.7623 4.0739 4.2718 5.1496 5.5303 4.6090 1.5455 1.8414 4.1450 4.7491 5.9816 2.6219 2.7231 12.9882 5.8275 2.9500 3.2187 4.0724 2.4035 5.1126 6.7186 3.1076 3.0348 9.2396 1.7434 1.2995 1.9500 1.9989 2.1676 3.2827 1.3923 2.0758 2.7255 2.6426 1.3091 1.2565 1.1057 1.2928 1.3192 1.3582 1.8870 2.7002 1.1649 1.4182 1.5860 3.0169 1.2267 3.4092 1.0791 1.0585 2.4352 5.3876 2.2743 5.7448 1.7810 1.1429 1.0615 1.0323 1.1048 1.0915 1.0924 1.0903 1.1008 1.0936 1.0956 1.0668 0.0026 0.0043 0.0087 0.0129 0.0210 0.0436 0.0626 0.0852 0.0955 0.0373 0.0599 0.1498 0.2164 0.3539 0.1858 0.2245 1.1228 0.5617 0.3040 0.3521 0.6025 0.3749 1.1009 1.5622 0.9607 0.9504 3.1064 0.6492 0.5174 0.7912 0.8247 1.0291 1.5629 0.7681 1.1641 1.5307 1.5479 0.7957 0.9149 0.8063 0.9688 1.0401 1.1345 1.7067 2.5334 1.1055 1.4521 1.6826 3.4213 1.4942 4.1902 1.3728 1.3476 3.2573 7.7496 3.4805 8.8891 3.0901 4.2617 4.1610 5.3894 6.1448 6.1507 6.2964 6.3040 6.3935 6.4823 6.5132 7.9728 4.3962 0.9372 3.6081 4.2877 3.9705 7.4819 9.4404 5.5487 26.1954 0.9053 0.5928 5.0732 87.9151 22.1763 5.7923 70.7153 21.0947 177.8823 4.7514 62.7293 67.2235 26.9457 3.8848 6.3163 31.3151 0.9058 152.1340 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