Gaussian 09 GINC-KIMIK2132 CBGUSER 000026992 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1035609999999 0 1 AuxInfo=1/0/N:13,14,11,12,16,17,15,1,2,10,9,8,6,7,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.2,11.2,12.2,15.4,16.1/rA:27ClClSS1P4OON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19447.inp" -scrdir="/scratch/" chk=000026992.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026992 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 35 35 32 32 31 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 1 0 0 2 2 2 0 0 0 0 0 0 0 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 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 R26 R27 1 2 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 5 15 5 6 7 11 12 15 17 15 16 16 17 13 18 19 14 20 21 22 23 24 25 26 27 1.7079 1.7077 2.1347 1.782 1.9642 1.6355 1.6354 1.4183 1.4181 1.3421 1.3428 1.3423 1.3427 1.3428 1.3427 1.5138 1.0935 1.0938 1.5139 1.0936 1.0935 1.0935 1.0949 1.0949 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 5 3 3 3 4 4 6 5 5 15 15 16 6 6 6 13 13 18 7 7 7 14 14 20 11 11 11 22 22 23 12 12 12 25 25 26 3 3 8 1 1 9 2 2 8 3 5 5 5 5 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 4 6 7 6 7 7 11 12 17 16 17 13 18 19 18 19 19 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 9 9 9 10 10 8 10 10 98.2403 118.0989 107.2553 107.2776 112.0712 112.0683 98.0895 120.3479 120.3748 113.3228 113.3231 113.3697 109.0077 109.8847 109.6173 109.5303 109.9992 108.7913 109.0072 109.7064 109.858 110.0053 109.4998 108.7535 110.9462 110.6063 110.6206 108.81 108.855 106.8893 110.9518 110.6384 110.5413 108.8615 108.8253 106.9104 116.6403 116.6351 126.7245 116.6911 116.6772 126.6314 116.6936 116.6776 126.6285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 3 4 7 3 4 6 5 5 5 5 5 5 17 17 15 15 16 16 15 15 17 17 16 16 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 15 15 6 6 6 7 7 7 11 11 11 12 12 12 15 15 17 17 15 15 16 16 16 16 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 7 8 9 11 11 11 12 12 12 13 18 19 14 20 21 3 9 2 10 3 8 1 10 1 9 2 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 172.2667 -60.0076 44.5247 -120.0813 60.003 -69.0098 62.1481 179.9961 69.0186 -62.1551 179.9946 179.9922 -59.9683 59.5413 -179.9952 -59.4828 60.019 -179.9204 -0.0144 179.8339 0.0184 179.9193 0.0133 -179.815 -0.0161 179.8184 0.0195 -179.8363 -0.0208 179.9423 -59.2091 59.0273 59.6842 -179.4672 -61.2308 -59.8419 61.0067 179.2431 -179.9374 -58.9985 59.2344 59.7339 -179.3272 -61.0943 -59.7306 61.2083 179.4412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 162 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 27 27 27 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= 10153 NPrTT= 47968 LenC2= 8602 LenP2D= 25355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.61D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00269 0.00539 0.00585 0.00623 0.01429 0.01786 0.02436 0.02456 0.02501 0.03166 0.05155 0.05216 0.05633 0.05676 0.05704 0.05730 0.05780 0.05870 0.05896 0.06537 0.07496 0.09360 0.11154 0.11234 0.11352 0.13301 0.13497 0.13931 0.15299 0.15980 0.16001 0.16007 0.16019 0.16052 0.16557 0.18846 0.20396 0.21940 0.21994 0.22584 0.23343 0.24957 0.25003 0.25021 0.25118 0.25266 0.25341 0.27588 0.30115 0.30985 0.31418 0.34201 0.34242 0.34249 0.34322 0.34385 0.34405 0.34411 0.34417 0.34514 0.34953 0.36130 0.36731 0.37539 0.42668 0.42794 0.45697 0.47809 0.51921 0.53519 0.56297 0.56706 0.57151 0.60766 RFO step: Lambda=-4.51113149D-08. 1 2 3 0.00152791 0.00000173 0.00000000 0.00000077 0.00000004 0.00000004 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 R26 R27 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 A42 A43 A44 A45 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 3.39876 3.39145 4.54729 3.40898 3.88980 3.23302 3.25297 2.83222 2.83275 2.59254 2.55133 2.59403 2.55114 2.56315 2.56897 2.88059 2.09167 2.08793 2.88097 2.09112 2.09021 2.08955 2.08333 2.08376 2.08936 2.08354 2.08392 1.81426 1.87262 1.91649 1.77806 2.10803 2.09857 1.65826 2.08150 2.06358 1.99960 1.99731 1.97358 1.83878 1.90197 1.87821 1.96151 1.95142 1.92742 1.84177 1.89522 1.90032 1.95532 1.95975 1.90877 1.90915 1.92641 1.93704 1.89404 1.89494 1.90148 1.90928 1.93387 1.93646 1.89470 1.89199 1.89658 2.03025 2.08492 2.16723 2.03762 2.03008 2.21538 2.04123 2.03015 2.21177 -3.04319 -0.72214 1.02011 -2.46098 0.72148 -1.13043 1.06192 -2.95509 1.40285 -0.66199 -2.93480 -2.99756 -0.88919 1.20116 3.03475 -1.14921 0.92764 -3.10172 -0.00314 3.11040 -0.04075 3.13936 0.04205 3.11149 -0.04590 3.13498 0.00912 -3.11287 0.03822 -3.12577 -1.04300 1.06696 1.08850 -3.11191 -1.00196 -1.09061 0.99216 3.10212 3.13634 -1.05858 1.04981 1.07702 -3.11789 -1.00950 -1.07903 1.00924 3.11763 0.00002 0.00002 0.00000 -0.00002 0.00005 0.00001 0.00006 -0.00005 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00016 0.00013 -0.00004 0.00025 -0.00002 0.00011 -0.00020 -0.00022 0.00001 -0.00002 -0.00004 -0.00007 -0.00008 -0.00009 0.00008 -0.00002 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00053 0.00017 -0.00002 -0.00016 -0.00012 -0.00006 0.00015 -0.00008 -0.00017 -0.00004 0.00004 0.00002 0.00010 0.00012 -0.00008 -0.00013 -0.00008 0.00007 0.00007 0.00004 0.00008 -0.00009 -0.00007 -0.00002 0.00003 0.00002 0.00004 -0.00007 0.00002 -0.00004 0.00001 0.00002 0.00005 -0.00001 -0.00003 -0.00004 0.00012 -0.00009 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00002 0.00003 -0.00126 -0.00129 -0.00119 0.00072 0.00057 0.00065 0.00079 0.00077 0.00148 0.00141 0.00148 0.00057 0.00054 0.00065 -0.00026 -0.00030 -0.00026 -0.00015 0.00000 -0.00009 0.00006 0.00010 -0.00006 -0.00025 0.00008 0.00030 -0.00003 0.00011 -0.00005 0.00036 0.00031 0.00030 0.00023 0.00017 0.00016 0.00029 0.00024 0.00022 0.00010 0.00011 0.00010 0.00006 0.00007 0.00006 0.00021 0.00022 0.00021 -0.00001 0.00000 -0.00008 0.00000 0.00001 0.00002 0.00009 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00011 0.00005 0.00003 -0.00002 -0.00005 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00010 -0.00001 -0.00001 -0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00012 -0.00013 -0.00016 0.00022 0.00031 0.00000 0.00005 0.00002 0.00043 0.00037 0.00045 0.00001 -0.00003 -0.00002 -0.00022 -0.00023 -0.00021 0.00007 -0.00002 -0.00004 0.00002 -0.00004 0.00006 0.00018 -0.00010 -0.00019 0.00010 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00007 0.00007 0.00008 0.00012 0.00012 0.00013 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00012 0.00016 0.00005 -0.00004 0.00026 0.00000 0.00020 -0.00022 -0.00021 0.00003 -0.00002 -0.00004 -0.00006 -0.00008 -0.00009 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00064 0.00022 0.00001 -0.00018 -0.00016 -0.00003 0.00012 -0.00011 -0.00016 -0.00004 0.00005 0.00001 0.00008 0.00009 0.00002 -0.00014 -0.00009 0.00005 0.00007 0.00009 0.00010 -0.00012 -0.00009 -0.00003 -0.00001 -0.00001 0.00004 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00014 -0.00010 -0.00004 -0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00004 -0.00138 -0.00141 -0.00135 0.00094 0.00088 0.00065 0.00084 0.00079 0.00191 0.00178 0.00192 0.00058 0.00051 0.00063 -0.00048 -0.00054 -0.00047 -0.00008 -0.00003 -0.00013 0.00009 0.00005 -0.00001 -0.00007 -0.00002 0.00012 0.00006 0.00011 -0.00010 0.00038 0.00033 0.00032 0.00030 0.00024 0.00024 0.00041 0.00036 0.00035 0.00013 0.00014 0.00012 0.00004 0.00005 0.00003 0.00024 0.00026 0.00024 3.39889 3.39161 4.54735 3.40894 3.89006 3.23303 3.25317 2.83200 2.83254 2.59257 2.55131 2.59399 2.55108 2.56307 2.56887 2.88063 2.09165 2.08791 2.88100 2.09111 2.09018 2.08953 2.08334 2.08375 2.08934 2.08354 2.08392 1.81362 1.87284 1.91650 1.77788 2.10787 2.09854 1.65838 2.08139 2.06343 1.99956 1.99736 1.97359 1.83887 1.90205 1.87823 1.96138 1.95133 1.92747 1.84185 1.89531 1.90042 1.95520 1.95965 1.90874 1.90914 1.92640 1.93709 1.89400 1.89497 1.90146 1.90929 1.93387 1.93649 1.89470 1.89198 1.89655 2.03039 2.08482 2.16719 2.03761 2.03012 2.21536 2.04118 2.03016 2.21181 -3.04457 -0.72355 1.01876 -2.46004 0.72237 -1.12978 1.06275 -2.95430 1.40476 -0.66020 -2.93288 -2.99698 -0.88868 1.20179 3.03427 -1.14974 0.92718 -3.10180 -0.00316 3.11027 -0.04067 3.13942 0.04204 3.11142 -0.04592 3.13509 0.00919 -3.11276 0.03812 -3.12539 -1.04267 1.06728 1.08880 -3.11167 -1.00172 -1.09020 0.99252 3.10246 3.13646 -1.05844 1.04993 1.07706 -3.11784 -1.00947 -1.07878 1.00950 3.11787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000014 0.005529 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.190102e-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 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 5 15 5 6 7 11 12 15 17 15 16 16 17 13 18 19 14 20 21 22 23 24 25 26 27 1.7985 1.7947 2.4063 1.804 2.0584 1.7108 1.7214 1.4987 1.499 1.3719 1.3501 1.3727 1.35 1.3564 1.3594 1.5243 1.1069 1.1049 1.5245 1.1066 1.1061 1.1057 1.1025 1.1027 1.1056 1.1026 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 5 3 3 3 4 4 6 5 5 15 15 16 6 6 6 13 13 18 7 7 7 14 14 20 11 11 11 22 22 23 12 12 12 25 25 26 3 3 8 1 1 9 2 2 8 3 5 5 5 5 5 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 4 6 7 6 7 7 11 12 17 16 17 13 18 19 18 19 19 14 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 9 9 9 10 10 8 10 10 103.9494 107.2931 109.8069 101.8753 120.7815 120.2392 95.0116 119.2614 118.2347 114.5685 114.4377 113.0778 105.3546 108.9747 107.6133 112.3864 111.808 110.4333 105.5258 108.5883 108.8804 112.0315 112.2851 109.3643 109.386 110.375 110.9844 108.5207 108.572 108.9468 109.3937 110.8026 110.9511 108.5582 108.4029 108.666 116.3245 119.4573 124.1731 116.7473 116.3151 126.932 116.9538 116.3188 126.7253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 5 5 3 4 7 3 4 6 5 5 5 5 5 5 17 17 15 15 16 16 15 15 17 17 16 16 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 15 15 6 6 6 7 7 7 11 11 11 12 12 12 15 15 17 17 15 15 16 16 16 16 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 7 8 9 11 11 11 12 12 12 13 18 19 14 20 21 3 9 2 10 3 8 1 10 1 9 2 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 -174.362 -41.3755 58.4481 -141.0039 41.3378 -64.7691 60.8433 -169.3144 80.3772 -37.929 -168.1517 -171.7475 -50.9467 68.8215 173.8783 -65.8447 53.1501 -177.7153 -0.1798 178.2127 -2.3349 179.8722 2.4092 178.2752 -2.6299 179.621 0.5227 -178.3546 2.1899 -179.0935 -59.7594 61.1321 62.3665 -178.2994 -57.4079 -62.4875 56.8466 177.7381 179.699 -60.652 60.1499 61.7088 -178.6422 -57.8403 -61.8236 57.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 324.1035609999999 AuxInfo=1/0/N:13,14,11,12,16,17,15,1,2,10,9,8,6,7,5,4,3/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,10.2,11.2,12.2,15.4,16.1/rA:27ClClSS1P4OON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s3s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.201994 0.000000 5.265604 5.265593 0.000000 7.315312 8.118032 3.516366 0.000000 5.441940 6.373065 2.134709 1.964201 0.000000 4.503920 6.822954 3.050061 2.991141 1.635451 0.000000 5.309894 5.715452 3.050485 2.991088 1.635448 2.470253 0.000000 4.388916 2.603836 2.668603 5.704368 3.959511 4.537799 3.741842 0.000000 2.603778 4.388765 2.668687 5.179296 3.256201 2.911170 3.455091 2.399486 0.000000 2.603688 2.603536 4.461774 7.167055 5.216091 5.067251 4.770010 2.399533 2.399446 0.000000 4.873751 7.747398 3.574659 3.504054 2.651429 1.418277 3.840688 5.383261 3.500019 5.833262 0.000000 6.345178 5.570298 3.575662 3.504443 2.651655 3.840679 1.418126 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0.000000 4.697631 9.074529 5.860727 5.818441 4.894872 3.380420 5.892491 7.021473 4.685207 6.631449 2.159918 7.342496 1.105741 8.135777 5.738881 5.292936 7.313415 2.548483 2.539716 7.767570 7.558423 0.000000 3.313621 7.912027 5.325139 5.762175 4.316284 2.639224 4.845151 6.029835 3.617216 5.367233 2.170071 6.342764 1.102450 6.897983 4.826769 4.028115 6.164927 3.107671 2.517318 6.812185 6.754284 1.792345 0.000000 5.075257 9.339097 5.865973 5.140299 4.245939 2.660115 4.942905 7.186271 4.898219 6.930001 2.177935 6.344631 1.102677 6.987889 5.873821 5.585449 7.557409 2.539981 3.106495 6.981895 6.467956 1.793106 1.794634 0.000000 8.200725 7.863758 5.782270 5.637284 4.895567 5.878001 3.382868 6.328750 6.577656 7.451961 7.344966 2.160115 8.127241 1.105641 6.087995 7.184156 7.011864 7.684467 7.647457 2.539094 2.543311 9.193885 7.993913 8.034803 0.000000 7.281933 8.134753 5.727664 5.217302 4.265181 4.805633 2.656944 6.426876 6.009423 7.122875 6.300286 2.175732 6.837274 1.102562 5.889323 6.600049 6.996493 6.698524 6.778879 3.108529 2.537954 7.934263 6.684039 6.605622 1.792776 0.000000 6.537698 6.498588 5.035297 5.684442 4.331777 4.963460 2.654970 5.086588 5.172138 5.829470 6.416273 2.177754 7.066033 1.102762 4.862640 5.587646 5.556223 6.981742 6.610685 2.536836 3.111787 8.131369 6.741472 7.105273 1.791189 1.791648 0.000000 0.3487973 0.1806315 0.1464733 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= 214 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 10153 NPrTT= 47968 LenC2= 8408 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.04D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2643.23822738625 -2643.09747515517 0.140752231085 -2643.61738028794 -0.519905132775 -2643.60969209258 0.007688195360 -2643.69395719081 -0.084265098231 -2643.70890653676 -0.014949345943 -2643.70973915935 -0.000832622596 -2643.71004025111 -0.000301091755 -2643.71004546743 -0.000005216325 -2643.71059911584 -0.000553648412 -2643.71059835928 0.000000756560 -2643.71059975287 -0.000001393585 -2643.71060003477 -0.000000281899 -2643.71060011168 -0.000000076911 -2643.71060012111 -0.000000009435 -2643.71060012133 -0.000000000220 -2643.71060012126 0.000000000075 -2643.71060012131 -0.000000000047 -2643.71060012 18 2.637173539206e+03 -1.024248760889e+04 2.969205896788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206499. IVT= 180524 IEndB= 180524 NGot= 4160749568 MDV= 3807706150 LenX= 3807706150 LenY= 3807652809 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.84078346e-01 2.57958571e-01 5.90265744e-02 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 17 17 16 16 15 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001447051 0.034282141 0.022636965 -0.034668842 -0.022579443 -0.000495391 -0.012288830 -0.006818714 -0.049236557 0.039118394 -0.020787705 -0.022749202 0.035030652 -0.004540283 0.002990666 -0.018723824 0.013495490 0.039168579 -0.025716093 0.018528505 0.037473477 -0.002719423 -0.010318752 -0.005390144 0.002633297 0.011384760 0.000123351 -0.008174527 0.002490564 0.006057037 0.013025147 0.026231908 -0.011809571 -0.007983453 -0.033432399 0.000049901 -0.005365476 -0.001405577 0.008460712 -0.001168215 0.007274888 0.006101004 0.010826358 -0.003124937 -0.005161706 0.000864735 -0.009066995 -0.004397240 0.007472469 0.006770029 -0.000914753 0.009013114 -0.004182089 -0.003907050 -0.004466208 0.002006336 -0.009289946 -0.005607203 -0.002470507 -0.008845125 0.008435275 -0.004206792 -0.003810101 0.003422511 0.004362003 -0.004142294 -0.005935209 0.002061766 -0.000218090 0.004621780 -0.000841424 0.004242907 -0.001093036 -0.006215883 -0.001765359 0.004292958 -0.000819103 0.004177145 -0.006293403 0.001922213 0.000650783 0.049236557 0.014927907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2643.75611988821 -2643.75613192267 -0.000012034461 -2643.75613187625 0.000000046421 -2643.75613203122 -0.000000154969 -2643.75613210135 -0.000000070131 -2643.75613210754 -0.000000006195 -2643.75613210768 -0.000000000133 -2643.75613210778 -0.000000000104 -2643.75613210768 0.000000000097 -2643.75613211 9 2.635410764642e+03 -1.004694076172e+04 2.872963956796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206499. IVT= 180524 IEndB= 180524 NGot= 4160749568 MDV= 3807706150 LenX= 3807706150 LenY= 3807652809 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.741486 -100.739265 -88.132609 -88.089496 -76.517384 -18.822631 -18.822506 -14.067831 -14.065802 -14.065257 -10.070912 -10.070443 -10.053346 -9.976373 -9.972925 -9.906884 -9.902111 -9.220394 -9.218195 -7.733028 -7.689936 -7.046531 -7.044396 -7.032936 -7.031149 -7.030806 -7.028788 -6.487768 -5.755983 -5.751262 -5.743072 -5.716384 -5.702577 -5.702407 -4.704485 -4.703837 -4.703109 -1.010510 -0.986947 -0.953822 -0.900464 -0.895813 -0.805442 -0.803569 -0.745826 -0.724571 -0.700430 -0.688668 -0.638599 -0.623044 -0.598841 -0.571106 -0.565497 -0.538322 -0.487573 -0.477680 -0.467252 -0.452215 -0.443192 -0.440258 -0.427711 -0.401748 -0.386026 -0.383664 -0.377882 -0.376739 -0.361220 -0.357203 -0.351904 -0.349555 -0.340530 -0.329664 -0.322212 -0.311212 -0.303811 -0.299741 -0.297925 -0.291680 -0.272840 -0.271398 -0.265039 -0.263070 -0.255600 -0.237492 -0.235849 -0.146824 -0.123715 -0.115397 -0.063937 -0.058390 -0.046033 -0.022171 -0.016895 0.009965 0.015766 0.065073 0.068440 0.085761 0.094276 0.102279 0.109626 0.143424 0.149385 0.152239 0.153464 0.155112 0.157382 0.165979 0.175951 0.176767 0.179603 0.180632 0.202965 0.212166 0.222736 0.240246 0.255613 0.257399 0.261409 0.266838 0.271104 0.274624 0.282583 0.298844 0.311482 0.314016 0.316563 0.326681 0.336645 0.352562 0.357992 0.368665 0.380035 0.392354 0.421340 0.423472 0.432375 0.449559 0.473640 0.485153 0.497897 0.507952 0.520921 0.533757 0.542773 0.557191 0.561342 0.568243 0.594961 0.604214 0.614769 0.619144 0.625858 0.645270 0.671381 0.673605 0.681722 0.691406 0.694340 0.702938 0.711530 0.720872 0.748756 0.782301 0.790193 0.795319 0.829679 0.836827 0.852937 0.874436 0.883424 0.892998 0.907818 0.937996 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-0.13892 0.01115 0.00033 -0.00040 -0.00257 0.00492 -0.00287 -0.01365 0.00365 -0.00524 -0.00070 0.00004 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 0.74387 1.22396 0.97527 1.00929 1.10369 0.90371 1.80370 1.78896 1.79416 0.22670 0.22824 0.22793 0.94124 0.74866 0.81398 0.93965 0.68854 0.79146 0.74387 1.22396 0.97528 1.00927 1.10457 0.90251 1.78382 1.80117 1.80181 0.22845 0.22714 0.22723 0.68558 0.90633 0.91297 0.57342 0.90544 0.92795 0.74115 1.22717 0.98000 1.00620 1.09318 0.89736 1.79104 1.80516 1.79633 0.21220 0.20998 0.21184 0.59951 0.78284 0.65944 0.38689 0.80135 0.68658 0.74116 1.22719 0.97918 1.00877 1.08941 0.92122 1.78995 1.80148 1.80111 0.21321 0.21136 0.21126 0.57811 0.72425 0.72124 0.51502 0.82904 0.82721 0.74240 1.22707 0.95703 1.02441 1.01846 0.60207 1.83004 1.82835 1.82739 0.16422 0.16596 0.16607 0.57152 0.53291 0.52422 0.44771 0.35770 0.34826 1.13252 0.85926 0.94908 0.96627 1.29515 0.96265 1.11415 0.47877 0.25671 0.43105 1.13252 0.85927 0.94754 0.96512 1.25133 1.01160 1.10867 0.48282 0.27814 0.42152 1.15978 0.83027 0.89518 0.71950 0.91268 1.04928 0.96327 -0.16970 0.26408 0.25863 1.15977 0.83024 0.89284 0.72330 1.12143 0.91648 0.89141 0.20770 0.03662 0.11288 1.15978 0.83028 0.89597 0.71244 1.04938 0.94247 0.93458 0.07065 0.09010 0.18196 1.17448 0.81423 0.75403 0.60813 0.96352 0.71569 0.88363 0.15965 0.01873 0.11534 1.17448 0.81424 0.75223 0.60532 0.97533 0.64189 0.94635 0.17675 0.01867 0.11598 1.17422 0.81437 0.72782 0.68051 0.94387 0.88338 0.89369 0.23406 0.14630 0.15704 1.17422 0.81438 0.72789 0.67714 0.92908 0.92074 0.87016 0.21164 0.19576 0.12597 1.17448 0.81417 0.78119 0.51892 0.88556 0.83532 0.80805 0.05881 0.19046 0.18958 1.17443 0.81423 0.77905 0.48096 0.88990 0.82444 0.81258 0.22054 0.08973 0.14139 1.17443 0.81424 0.77798 0.48988 0.85314 0.84647 0.82633 0.04450 0.21221 0.21589 0.51263 0.25961 0.51104 0.24542 0.51283 0.25502 0.51153 0.25084 0.50568 0.28225 0.50664 0.24573 0.50814 0.25772 0.50555 0.27927 0.50770 0.25326 0.50801 0.25595 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 26 27 Cl Cl S S P O O N N N C C C C C C C H H H H H H H H H H 0.046981 0.059225 0.111760 -0.190167 0.664201 -0.445608 -0.458543 0.117033 0.107332 0.132389 -0.207433 -0.221235 -0.655254 -0.646994 -0.256555 -0.227241 -0.255074 0.227752 0.243543 0.232154 0.237622 0.212066 0.247636 0.234145 0.215181 0.239043 0.236040 0.00000 5.16575531e-01 -4.72155923e-02 3.82917665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3130 -0.1200 0.9733 1.6388 -147.2752 -123.2303 -140.5824 7.5108 2.0697 -9.4173 -10.2459 13.7990 -3.5531 7.5108 2.0697 -9.4173 -0.2037 -39.9476 110.6071 29.9008 12.0090 38.6959 -5.7733 0.4176 51.5495 -1.1424 -5718.7808 -2827.3396 -1295.6313 641.4854 -52.2136 489.6530 -163.3315 -103.5487 -125.8062 -1429.3427 -1160.8752 -695.5428 -82.1251 -12.1089 149.3794 0 -2643.7561321 6.178E-9 2.227E-5 -7.6175634,10.2592135,-2.64165,5.5840902,1.5387789,-7.0015122 C01 [X(C7H10Cl2N3O2P1S2)] 0.5165755 -0.0472156 0.3829177 @ -0.000003025 0.000010449 0.000006888 -0.000017968 -0.000014123 -0.000017007 -0.000008690 0.000007149 0.000001669 0.000043259 -0.000010915 -0.000013078 -0.000016773 0.000046033 -0.000032753 0.000010233 0.000047144 -0.000003905 -0.000060423 -0.000056116 0.000045091 -0.000034573 0.000001462 -0.000005532 -0.000026530 -0.000015688 -0.000004941 0.000027194 -0.000012004 -0.000026949 -0.000007566 -0.000063130 0.000007918 0.000040984 0.000055773 -0.000014979 0.000004404 0.000010933 -0.000003892 0.000001709 -0.000012212 0.000003732 0.000049340 0.000000330 0.000006447 -0.000027918 -0.000030419 -0.000030799 0.000044691 0.000000814 0.000031635 -0.000002540 0.000007645 0.000008819 0.000000245 0.000008680 0.000004371 0.000002874 -0.000003787 0.000010836 -0.000001957 -0.000001721 0.000008243 -0.000010713 0.000002598 0.000001826 -0.000005354 0.000003510 0.000001736 -0.000007596 0.000007606 0.000002851 0.000004832 0.000005518 0.000004125 -0.000000341 0.000004558 0.000004495 0.000002203 -0.000000086 0.000003154 324.1035609999999 AuxInfo=1/0/N:13,14,11,12,6,7,5,4;16,17,15,1,2,10,9,8,3/E:(1,2)(3,4)(5,6);(1,2)(4,5)(7,8)/CRV:8.1;1.3,2.3,3.3,6.2,7.2,8.2,9.1/rA:27ClClS1S1POON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000026992 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H10Cl2N3O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1035609999999 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,5,4;16,17,15,1,2,10,9,8,3/E:(1,2)(3,4)(5,6);(1,2)(4,5)(7,8)/CRV:8.1;1.3,2.3,3.3,6.2,7.2,8.2,9.1/rA:27ClClS1S1POON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21318.inp" -scrdir="/scratch/" chk=000026992-Freq.chk nprocshared=8 mem=31GB #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 000026992 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 35 35 32 32 31 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 1 0 0 2 2 2 0 0 0 0 0 0 0 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 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| 0.000318 0.000064 0.136914 0.031361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.673982e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1894.8098965336 230 508 230 85 85 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 27 27 27 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 0 0 324.1035609999999 AuxInfo=1/0/N:13,14,11,12,6,7,5,4;16,17,15,1,2,10,9,8,3/E:(1,2)(3,4)(5,6);(1,2)(4,5)(7,8)/CRV:8.1;1.3,2.3,3.3,6.2,7.2,8.2,9.1/rA:27ClClS1S1POON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370258 0.000000 5.436034 5.385093 0.000000 7.560514 8.817589 3.601684 0.000000 5.621245 7.104890 2.406325 2.058393 0.000000 4.525803 7.345820 3.392251 3.281527 1.710843 0.000000 5.617080 6.762088 3.233946 3.281630 1.721397 2.530756 0.000000 4.502374 2.690764 2.707651 6.161827 4.514875 4.939439 4.492034 0.000000 2.691246 4.500056 2.752110 5.371097 3.471161 3.071570 3.763902 2.425291 0.000000 2.690235 2.689301 4.541764 7.609018 5.666780 5.350053 5.465216 2.421964 2.421305 0.000000 4.543083 7.837588 3.864105 3.848598 2.771259 1.498745 3.972963 5.457022 3.366916 5.700111 0.000000 6.915218 7.139967 3.848327 3.636347 2.766189 3.963714 1.499028 5.033822 4.941380 6.354035 5.359544 0.000000 4.286077 8.529065 5.237426 5.139938 4.028758 2.404111 4.868367 6.412283 4.069661 6.104741 1.524345 6.330749 0.000000 7.176543 7.356162 5.089774 5.051805 4.036601 4.855966 2.407228 5.672737 5.628295 6.630877 6.338183 1.524542 7.062078 0.000000 3.948712 3.947233 1.803955 5.069499 3.337294 3.623451 3.609311 1.371910 1.372700 2.738416 4.091873 4.455091 5.108240 5.283592 0.000000 1.798547 3.921302 3.972650 6.677801 4.715899 4.142997 4.708400 2.703888 1.350006 1.356361 4.401916 5.832427 4.748466 6.244630 2.289134 0.000000 3.925955 1.794676 3.944618 7.297209 5.492958 5.591443 5.298286 1.350106 2.705870 1.359440 6.049847 5.936903 6.745286 6.321013 2.290232 2.265685 0.000000 5.632681 8.653608 4.161541 3.361607 2.935499 2.133115 4.388964 6.153262 4.279782 6.667004 1.106865 5.628253 2.198625 6.747274 4.788243 5.408156 6.890508 0.000000 4.088742 7.078053 3.370309 4.279377 3.053895 2.114037 4.285487 4.746979 2.708230 5.004145 1.104885 5.635891 2.189925 6.658208 3.421048 3.757665 5.314246 1.816543 0.000000 7.040536 6.505490 3.362565 3.871758 3.034224 4.425658 2.128172 4.428691 4.828797 6.078534 5.700271 1.106573 6.816262 2.194171 4.056596 5.724889 5.443306 5.967744 5.778919 0.000000 7.741341 8.151726 4.337290 3.139232 2.937259 4.245991 2.131570 5.929809 5.722511 7.336814 5.567499 1.106089 6.576169 2.196950 5.251369 6.723453 6.917213 5.630110 5.971121 1.805438 0.000000 4.697630 9.074529 5.860727 5.818442 4.894872 3.380420 5.892491 7.021473 4.685207 6.631449 2.159918 7.342497 1.105742 8.135777 5.738881 5.292936 7.313415 2.548483 2.539716 7.767570 7.558423 0.000000 3.313621 7.912027 5.325139 5.762175 4.316284 2.639224 4.845151 6.029835 3.617216 5.367234 2.170071 6.342764 1.102450 6.897982 4.826769 4.028115 6.164928 3.107672 2.517318 6.812185 6.754283 1.792345 0.000000 5.075257 9.339097 5.865974 5.140300 4.245940 2.660115 4.942906 7.186271 4.898220 6.930001 2.177936 6.344631 1.102678 6.987889 5.873821 5.585449 7.557409 2.539982 3.106495 6.981895 6.467956 1.793106 1.794634 0.000000 8.200725 7.863758 5.782270 5.637283 4.895567 5.878001 3.382868 6.328750 6.577656 7.451962 7.344965 2.160115 8.127240 1.105641 6.087995 7.184156 7.011864 7.684467 7.647457 2.539094 2.543311 9.193885 7.993912 8.034802 0.000000 7.281934 8.134754 5.727665 5.217302 4.265181 4.805633 2.656945 6.426877 6.009423 7.122875 6.300286 2.175733 6.837273 1.102563 5.889324 6.600050 6.996493 6.698524 6.778879 3.108529 2.537954 7.934263 6.684039 6.605622 1.792776 0.000000 6.537699 6.498589 5.035298 5.684442 4.331778 4.963460 2.654971 5.086589 5.172138 5.829471 6.416274 2.177755 7.066033 1.102762 4.862641 5.587646 5.556223 6.981743 6.610686 2.536836 3.111787 8.131369 6.741472 7.105273 1.791189 1.791648 0.000000 C7H10Cl2N3O2PS2 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 0 0 324.1035609999999 AuxInfo=1/0/N:13,14,11,12,6,7,5,4;16,17,15,1,2,10,9,8,3/E:(1,2)(3,4)(5,6);(1,2)(4,5)(7,8)/CRV:8.1;1.3,2.3,3.3,6.2,7.2,8.2,9.1/rA:27ClClS1S1POON2N2N2CCCCC3C3C3HHHHHHHHHH/rB:;;;s4;s5;s5;;;;s6;s7;s11;s12;s3s8s9;s1s9s10;s2s8s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3487973 0.1806315 0.1464733 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= 10153 NPrTT= 47968 LenC2= 8408 LenP2D= 24461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.04D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2643.29126838292 -2643.41853518002 -0.127266797093 -2643.50012576143 -0.081590581413 -2642.34933212035 1.150793641078 -2643.61587638906 -1.266544268704 -2643.62758480190 -0.011708412847 -2643.74589949280 -0.118314690899 -2643.75460829442 -0.008708801615 -2643.75580067937 -0.001192384948 -2643.75594995086 -0.000149271496 -2643.75597205053 -0.000022099666 -2643.75602489350 -0.000052842971 -2643.75602293751 0.000001955988 -2643.75602563344 -0.000002695927 -2643.75602560399 0.000000029452 -2643.75602574975 -0.000000145761 -2643.75602575209 -0.000000002341 -2643.75602575244 -0.000000000349 -2643.75602575256 -0.000000000124 -2643.75602575260 -0.000000000043 -2643.75602575 20 2.635411080165e+03 -1.004694110519e+04 2.872964102738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206871. IVT= 180896 IEndB= 180896 NGot= 4160749568 MDV= 3807705778 LenX= 3807705778 LenY= 3807652437 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= 26565 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359034322. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.47D-14 1.19D-09 XBig12= 8.15D+02 1.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.47D-14 1.19D-09 XBig12= 3.67D+02 5.97D+00. 81 vectors produced by pass 2 Test12= 1.47D-14 1.19D-09 XBig12= 2.38D+00 2.09D-01. 81 vectors produced by pass 3 Test12= 1.47D-14 1.19D-09 XBig12= 2.95D-03 4.75D-03. 67 vectors produced by pass 4 Test12= 1.47D-14 1.19D-09 XBig12= 1.16D-06 9.44D-05. 19 vectors produced by pass 5 Test12= 1.47D-14 1.19D-09 XBig12= 1.01D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.19D-09 XBig12= 3.35D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.762 6.579 197.814 -18.172 16.655 138.526 575.443 14.114 368.639 -64.833 87.218 291.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.200S 2017-04-30T08:37:27.000+02:00 -100.74150 -100.73926 -88.13259 -88.08950 -76.51737 -18.82262 -18.82251 -14.06784 -14.06580 -14.06526 -10.07092 -10.07045 -10.05334 -9.97637 -9.97294 -9.90688 -9.90212 -9.22041 -9.21819 -7.73301 -7.68994 -7.04654 -7.04439 -7.03295 -7.03116 -7.03080 -7.02878 -6.48776 -5.75596 -5.75124 -5.74305 -5.71639 -5.70258 -5.70241 -4.70448 -4.70383 -4.70310 -1.01051 -0.98695 -0.95382 -0.90046 -0.89581 -0.80544 -0.80357 -0.74582 -0.72457 -0.70043 -0.68867 -0.63860 -0.62304 -0.59884 -0.57111 -0.56550 -0.53832 -0.48757 -0.47768 -0.46725 -0.45221 -0.44319 -0.44026 -0.42771 -0.40174 -0.38602 -0.38366 -0.37788 -0.37673 -0.36122 -0.35720 -0.35191 -0.34956 -0.34053 -0.32967 -0.32221 -0.31121 -0.30381 -0.29974 -0.29793 -0.29168 -0.27284 -0.27140 -0.26504 -0.26307 -0.25559 -0.23749 -0.23585 -0.14682 -0.12372 -0.11539 -0.06394 -0.05837 -0.04601 -0.02217 -0.01688 0.00997 0.01577 0.06507 0.06844 0.08576 0.09428 0.10228 0.10963 0.14339 0.14938 0.15224 0.15345 0.15512 0.15737 0.16597 0.17595 0.17676 0.17960 0.18063 0.20296 0.21218 0.22276 0.24025 0.25562 0.25741 0.26141 0.26685 0.27111 0.27461 0.28259 0.29884 0.31151 0.31401 0.31656 0.32669 0.33664 0.35257 0.35799 0.36870 0.38004 0.39236 0.42136 0.42347 0.43236 0.44957 0.47362 0.48516 0.49791 0.50798 0.52093 0.53374 0.54280 0.55718 0.56133 0.56824 0.59496 0.60419 0.61478 0.61918 0.62589 0.64529 0.67141 0.67362 0.68173 0.69142 0.69433 0.70295 0.71152 0.72087 0.74873 0.78230 0.79021 0.79533 0.82970 0.83684 0.85299 0.87445 0.88344 0.89300 0.90782 0.93800 0.96578 0.97525 1.01531 1.04048 1.05539 1.06133 1.06910 1.07992 1.08717 1.11578 1.12454 1.13685 1.23946 1.25704 1.29757 1.34836 1.39537 1.53529 1.59980 4.57828 4.62935 4.74286 5.08026 5.09329 5.10905 5.11274 5.16629 5.19840 5.83503 5.84778 5.86086 5.86409 5.87161 5.88282 6.22953 7.25511 7.38450 8.74694 8.85224 22.35671 22.36903 22.38116 22.45829 22.46943 22.60168 22.60841 31.41964 31.45090 31.47123 41.40293 41.45908 166.59322 191.44000 191.63638 217.63886 217.76606 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 26 27 Cl Cl S S P O O N N N C C C C C C C H H H H H H H H H H 0.046997 0.059161 0.111410 -0.190201 0.664588 -0.445729 -0.458580 0.116984 0.107310 0.132409 -0.207358 -0.221249 -0.655294 -0.646978 -0.256296 -0.227234 -0.255048 0.227730 0.243517 0.232147 0.237597 0.212081 0.247645 0.234159 0.215173 0.239035 0.236024 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 15 16 17 Cl Cl S S P O O N N N C C C C C C C 0.046997 0.059161 0.111410 -0.190201 0.664588 -0.445729 -0.458580 0.116984 0.107310 0.132409 0.263889 0.248496 0.038591 0.043254 -0.256296 -0.227234 -0.255048 0.00000 5.21263189e-01 1.77691559e-01 3.35847036e-01 2.78761608e+02 6.57916821e+00 1.97813952e+02 -1.81723606e+01 1.66546860e+01 1.38525884e+02 -10.8734 -6.1014 -2.6590 -0.0033 -0.0024 0.0015 8.5825 10.6907 32.2182 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 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|A|A|A|A|A|A -4.2993 9.8331 31.9992 44.6176 49.1199 54.0065 70.8885 85.9578 111.8713 118.0654 128.8987 146.9522 152.4211 165.9222 190.4477 200.1074 233.1117 237.7527 259.1338 269.2388 294.3752 315.3391 363.5927 375.7465 424.3084 429.1473 434.7966 475.4119 534.1908 622.9249 623.9857 684.1051 717.6393 772.3081 780.6316 790.5352 811.5283 812.7575 866.3339 880.8742 889.4231 1008.3672 1019.0944 1102.2324 1107.8743 1130.3943 1132.7393 1149.5442 1179.8957 1198.6948 1222.4078 1258.0272 1262.9156 1352.8694 1356.6941 1386.0363 1394.4518 1395.7228 1419.2621 1455.9157 1456.2195 1466.7906 1474.9626 1481.7835 1485.8101 2992.2871 2994.0875 2999.5028 2999.7195 3058.9688 3066.3012 3095.9057 3095.9971 3115.4614 3117.6245 6.9919 5.2962 2.9121 2.8897 6.3971 3.8133 3.6661 2.2144 6.2970 13.0604 14.0311 13.8765 10.9836 12.0217 4.3392 21.0330 1.6079 1.3560 2.2913 7.6802 4.7609 5.9779 16.2947 8.6808 12.7207 11.0439 8.6051 14.5237 11.8921 12.3365 12.3572 5.8511 7.4648 13.5858 13.6427 12.7622 1.0924 1.1007 5.2618 13.8043 3.8502 2.2876 2.7819 2.2724 2.2304 1.4244 1.4296 12.6747 12.3856 12.5992 11.9570 1.1375 1.1397 1.2566 1.2469 10.8684 1.2507 1.2344 12.7509 1.0395 1.0389 1.0815 1.0579 1.0553 1.0729 1.0539 1.0529 1.0393 1.0390 1.1087 1.1082 1.0979 1.0979 1.1024 1.1026 0.0001 0.0003 0.0018 0.0034 0.0091 0.0066 0.0109 0.0096 0.0464 0.1073 0.1374 0.1766 0.1503 0.1950 0.0927 0.4962 0.0515 0.0452 0.0907 0.3280 0.2431 0.3502 1.2692 0.7221 1.3494 1.1984 0.9585 1.9340 1.9994 2.8204 2.8348 1.6134 2.2651 4.7744 4.8983 4.6991 0.4239 0.4284 2.3268 6.3109 1.7945 1.3705 1.7022 1.6266 1.6129 1.0724 1.0808 9.8682 10.1591 10.6662 10.5270 1.0607 1.0710 1.3551 1.3523 12.3016 1.4329 1.4167 15.1327 1.2982 1.2980 1.3709 1.3560 1.3652 1.3956 5.5599 5.5609 5.5092 5.5084 6.1124 6.1389 6.1999 6.2001 6.3041 6.3144 0.0668 0.1623 0.1759 0.2232 0.8864 1.7640 1.2545 4.2247 6.0195 0.4887 0.3896 1.2790 0.4046 0.9016 0.0608 0.1170 2.6543 0.2990 2.9397 2.8861 21.6092 20.5447 20.7543 99.6473 12.9877 6.4703 3.7725 1.0190 163.6137 2.0232 1.3730 31.9396 61.7516 169.3239 165.2208 4.5327 2.5165 6.4019 302.4519 2.7043 26.9945 173.3658 13.2907 15.7178 2.4901 1.0289 8.5113 63.5308 319.3865 152.2817 4.1179 0.2145 0.9356 9.8650 2.3817 568.1985 5.8249 26.3637 974.0757 8.6958 19.4217 10.8679 7.8208 9.3418 14.8390 18.4988 20.4011 35.0922 6.3196 8.3502 8.7826 25.4915 15.3540 24.2043 22.3497 17 17 16 16 15 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 -0.12 0.23 -0.02 0.03 -0.13 0.01 0.03 -0.02 0.01 -0.09 0.02 0.01 0.02 -0.02 0.06 0.06 -0.09 -0.04 0.09 0.00 0.00 0.02 -0.07 0.03 -0.04 0.09 0.02 -0.05 0.05 -0.02 -0.01 -0.16 0.00 0.11 0.10 -0.03 0.04 -0.23 -0.18 0.15 0.07 0.01 0.00 0.00 0.03 -0.06 0.11 0.00 0.00 -0.04 -0.04 -0.01 -0.20 -0.04 -0.08 -0.12 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