Gaussian 09 GINC-KIMIK2065 CBGUSER 000138455 EM64L-G09RevD.01 12-Jul-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 256.98486999999994 0 1 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15875.inp" -scrdir="/scratch/" chk=000138455.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 9 10 11 11 11 9 4 4 7 6 8 11 7 12 9 10 13 10 14 15 16 17 2.0984 1.253 1.2529 1.4237 1.3949 1.3947 1.4914 1.3949 1.0877 1.395 1.3949 1.0868 1.395 1.0872 1.0953 1.0952 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 7 12 12 6 9 9 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 122.3284 118.8325 118.8391 120.011 120.0095 119.9794 119.9992 118.0971 121.9036 117.7862 122.2198 119.9939 119.9954 120.7532 119.2513 122.4795 117.5249 119.9956 120.0048 118.5841 121.4111 110.844 111.4818 110.0787 107.0212 108.8787 108.434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 12 12 4 4 6 6 5 5 13 13 1 1 7 7 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 6 9 7 12 7 12 10 13 10 13 15 16 17 15 16 17 4 9 4 9 1 10 1 10 9 14 9 14 8 14 8 14 -0.0086 -179.9522 179.9814 0.0379 0.0095 -179.8864 -179.9591 0.145 -0.0047 179.8952 179.9639 -0.1362 39.3002 158.4075 -81.2174 -140.6685 -21.5611 98.814 -179.9496 -0.0047 -0.0578 179.8871 -0.0409 179.9376 -179.9833 -0.0047 -0.0047 179.9712 -179.9062 0.0698 179.9891 0.0138 0.0095 -179.9658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2896 LenP2D= 10555. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.09D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00160 0.01591 0.01907 0.01951 0.02040 0.02152 0.02159 0.02160 0.02239 0.02434 0.06988 0.07262 0.09715 0.13569 0.14632 0.15643 0.15681 0.15870 0.16064 0.16217 0.19005 0.22421 0.23086 0.23996 0.24302 0.24906 0.26106 0.32330 0.33438 0.34043 0.34243 0.34298 0.35089 0.35179 0.35269 0.41396 0.43876 0.44138 0.45760 0.46685 0.49722 0.52128 0.70186 0.79762 RFO step: Lambda=-4.25679823D-09. 1 2 3 0.00317885 0.00001226 0.00000000 0.00001184 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 4.04932 2.44436 2.43201 2.81339 2.66256 2.68434 2.86546 2.67896 2.06731 2.67994 2.66187 2.07156 2.67774 2.06688 2.08333 2.08893 2.09040 2.16555 2.04535 2.07214 2.05330 2.11735 2.11253 2.11634 2.11430 2.05254 2.01465 2.15723 2.11130 2.11749 2.08957 2.07610 2.19725 2.03019 2.05449 2.11320 2.08896 2.08103 1.94861 1.94057 1.93850 1.88294 1.88036 1.86957 -0.44615 2.69581 2.67773 -0.46349 -0.01636 3.12408 3.12310 -0.01964 -0.00142 -3.13579 -3.14089 0.00793 0.09402 2.19789 -2.00514 -3.04977 -0.94590 1.13425 -3.12268 0.01855 0.02002 -3.12193 -0.05862 3.13884 3.08336 -0.00236 0.01755 -3.12217 -3.13121 0.01225 -3.10644 0.03329 -0.01535 3.12438 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00005 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00009 -0.00014 0.00012 -0.00013 0.00002 -0.00017 -0.00025 -0.00019 -0.00026 -0.00019 -0.00016 -0.00056 -0.00053 0.00016 0.00017 0.00052 0.00054 0.00788 0.00813 0.00812 0.00750 0.00775 0.00774 0.00004 0.00011 0.00001 0.00008 0.00005 0.00010 -0.00003 0.00002 -0.00004 0.00005 -0.00005 0.00003 -0.00001 -0.00009 -0.00005 -0.00014 0.00002 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00007 0.00006 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00002 -0.00001 -0.00005 0.00008 0.00011 0.00015 0.00012 0.00016 0.00000 -0.00002 -0.00007 -0.00009 0.00003 0.00001 0.00010 0.00008 0.00073 0.00072 0.00084 0.00065 0.00065 0.00076 0.00004 0.00000 0.00005 0.00001 0.00007 -0.00006 0.00012 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00008 -0.00010 0.00005 0.00002 0.00000 -0.00004 0.00003 -0.00005 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00008 0.00004 0.00001 0.00003 -0.00003 0.00001 -0.00010 0.00009 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00017 0.00011 -0.00018 0.00010 -0.00006 -0.00010 -0.00007 -0.00010 -0.00020 -0.00018 -0.00063 -0.00062 0.00019 0.00018 0.00063 0.00062 0.00861 0.00885 0.00895 0.00815 0.00840 0.00850 0.00007 0.00011 0.00006 0.00009 0.00012 0.00003 0.00008 0.00000 -0.00009 0.00002 -0.00008 0.00003 -0.00008 -0.00019 -0.00001 -0.00012 4.04932 2.44432 2.43204 2.81333 2.66260 2.68430 2.86546 2.67894 2.06732 2.67995 2.66190 2.07155 2.67772 2.06688 2.08336 2.08886 2.09044 2.16556 2.04538 2.07211 2.05330 2.11726 2.11262 2.11634 2.11431 2.05253 2.01466 2.15723 2.11130 2.11749 2.08955 2.07612 2.19726 2.03019 2.05449 2.11320 2.08896 2.08102 1.94861 1.94071 1.93833 1.88305 1.88018 1.86967 -0.44621 2.69572 2.67766 -0.46360 -0.01656 3.12390 3.12247 -0.02026 -0.00124 -3.13561 -3.14027 0.00855 0.10263 2.20674 -1.99618 -3.04162 -0.93750 1.14275 -3.12261 0.01865 0.02008 -3.12184 -0.05850 3.13888 3.08345 -0.00236 0.01746 -3.12215 -3.13129 0.01228 -3.10653 0.03309 -0.01535 3.12427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.014375 0.003179 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.086678e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 7 8 8 9 10 11 11 11 9 4 4 7 6 8 11 7 12 9 10 13 10 14 15 16 17 2.1428 1.2935 1.287 1.4888 1.409 1.4205 1.5163 1.4176 1.094 1.4182 1.4086 1.0962 1.417 1.0937 1.1025 1.1054 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 5 5 7 4 4 6 5 5 10 1 1 7 8 8 9 5 5 5 15 15 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 7 8 11 11 7 12 12 6 9 9 10 13 13 7 10 10 9 14 14 15 16 17 16 17 17 124.0768 117.1899 118.7248 117.6452 121.3154 121.0393 121.2576 121.1404 117.602 115.4311 123.6003 120.9686 121.3234 119.7235 118.9518 125.8933 116.3214 117.7137 121.0773 119.6886 119.234 111.6473 111.1865 111.0678 107.8844 107.7366 107.1186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 11 11 6 6 11 11 6 6 6 8 8 8 5 5 12 12 4 4 6 6 5 5 13 13 1 1 7 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 6 9 7 12 7 12 10 13 10 13 15 16 17 15 16 17 4 9 4 9 1 10 1 10 9 14 9 14 8 14 8 -25.5626 154.4587 153.4225 -26.5562 -0.9374 178.9966 178.9407 -1.1254 -0.0815 -179.6675 -179.96 0.4541 5.3871 125.9301 -114.886 -174.7389 -54.196 64.9879 -178.9167 1.0627 1.1471 -178.8735 -3.3588 179.8425 176.6636 -0.1351 1.0058 -178.887 -179.4052 0.702 -177.9862 1.9071 -0.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.576671 0.000000 2.726787 2.195187 0.000000 3.329376 1.252966 1.252940 0.000000 4.887068 4.076500 4.719445 3.699261 0.000000 4.385648 2.681685 3.551049 2.413362 1.394884 0.000000 3.081166 2.305931 2.305987 1.423687 2.416042 1.394932 0.000000 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-0.02922 -0.03046 -0.63896 -1.50126 -0.19413 1.45401 0.22378 -0.36738 -0.44629 0.23788 -0.04423 0.08953 0.18431 -0.13719 0.08725 -0.07525 -0.10052 0.07938 -0.00426 -0.49370 0.09264 -0.67537 0.06229 0.30023 0.11328 0.24625 0.17501 0.26625 -0.07396 0.17098 -0.24867 -0.28009 -0.10945 0.38895 -0.05699 0.02636 0.04694 -0.22875 -0.00830 -0.14906 0.56481 0.23424 0.07503 -0.04300 -0.04269 -0.94599 0.75005 -0.77067 0.65534 0.36841 0.51748 -0.06019 -1.82421 -0.75386 -0.89527 0.60195 0.02103 0.69202 -0.14892 0.00036 -0.02944 -0.06567 0.19738 -0.11768 -0.07694 -0.04988 0.02963 -0.10411 -0.03887 -0.01659 0.01360 -0.00753 -0.00313 0.01765 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03815 0.96617 0.83640 0.94339 1.03860 0.46182 0.61313 0.82044 0.01581 0.03528 0.02718 1.13266 0.85889 0.98493 0.92038 1.37894 0.89765 1.04724 0.43942 0.17547 0.36332 1.13271 0.85881 0.98696 0.93186 1.01238 1.26263 1.04245 0.23271 0.36541 0.36866 1.15950 0.83051 0.89585 0.58478 1.00772 0.98081 0.98819 0.13510 0.08325 0.30572 1.17437 0.81400 0.76173 0.35063 0.92457 0.92555 0.75203 -0.19254 -0.23776 0.20950 1.17433 0.81394 0.75341 0.57102 0.91361 0.96894 0.75760 0.11484 0.23270 0.20894 1.17425 0.81390 0.76709 0.28660 0.85121 0.91438 0.86682 -0.12637 -0.30028 0.19383 1.17439 0.81398 0.75883 0.54306 0.94376 0.93228 0.74721 0.20163 0.08953 0.22751 1.17443 0.81395 0.73749 0.75418 0.87189 0.89734 0.80064 0.15195 0.07637 0.28559 1.17437 0.81404 0.75943 0.49356 0.90597 0.96155 0.76119 -0.11018 0.17388 0.20775 1.17414 0.81430 0.72491 0.72223 0.89228 0.93095 0.93754 0.15871 0.21930 0.22816 0.50897 0.19028 0.51804 0.22533 0.51486 0.22039 0.51196 0.25154 0.51336 0.25795 0.51043 0.24267 -5.5336 -1.7589 0.0464 5.8066 -77.1091 -77.8358 -78.7907 -5.2428 -0.1080 0.0135 0.8028 0.0761 -0.8788 -5.2428 -0.1080 0.0135 -116.7884 74.5941 0.8135 -39.3037 12.2010 0.0494 -22.0034 37.9859 -0.4460 -0.3069 -1858.1557 -1249.4623 -103.6563 170.5827 1.5684 183.8993 -2.0120 -2.8687 0.9748 -486.2812 -334.5442 -232.5092 1.7970 1.0665 77.2868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.741644 0.000000 3.115071 2.279229 0.000000 3.534346 1.293499 1.286966 0.000000 5.016254 4.140909 4.806772 3.777557 0.000000 4.504519 2.744780 3.588083 2.457407 1.408968 0.000000 3.188422 2.376869 2.390487 1.488781 2.463286 1.417646 0.000000 4.398867 4.966266 5.080221 4.289337 1.420491 2.420803 2.804123 0.000000 2.142808 3.657555 2.940806 2.562120 2.878592 2.467779 1.418163 2.460216 0.000000 3.048308 4.776977 4.330797 3.826011 2.466245 2.806890 2.426551 1.408600 1.416997 0.000000 6.531607 5.085390 6.116471 5.003058 1.516335 2.550552 3.858318 2.557014 4.394883 3.856767 0.000000 5.342190 2.366091 3.810540 2.591222 2.185445 1.093974 2.154904 3.428277 3.438151 3.899967 2.786139 0.000000 5.203659 6.035305 6.156283 5.385505 2.182576 3.419524 3.900191 1.096222 3.442926 2.163518 2.767757 4.347381 0.000000 3.058280 5.752283 5.042744 4.724708 3.451142 3.900470 3.420382 2.169460 2.172089 1.093746 4.725595 4.993532 2.481013 0.000000 7.041883 4.768528 6.144192 4.956020 2.178992 2.663403 4.078597 3.473702 4.913095 4.643603 1.102450 2.440736 3.834575 5.603312 0.000000 6.984303 5.787894 6.869015 5.731366 2.175495 3.313605 4.530964 2.844169 4.906084 4.188565 1.105416 3.602173 2.759982 4.924428 1.784892 0.000000 6.999216 5.821429 6.651199 5.639758 2.174594 3.250084 4.475325 2.913421 4.896759 4.235199 1.106192 3.506443 2.891978 5.002358 1.783841 1.779177 0.000000 1.1239575 0.4468542 0.3239641 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2886 LenP2D= 10450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.69D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.968630421625 -486.071856097364 -0.103225675739 -486.194955127550 -0.123099030186 -485.276858519541 0.918096608009 -486.137187944383 -0.860329424842 -486.259314056728 -0.122126112344 -486.262756640996 -0.003442584268 -486.263733572157 -0.000976931161 -486.263841262602 -0.000107690445 -486.263853553269 -0.000012290667 -486.263854493125 -0.000000939856 -486.263854599771 -0.000000106646 -486.263854619788 -0.000000020016 -486.263854620189 -0.000000000402 -486.263854620298 -0.000000000108 -486.263854620305 -0.000000000008 -486.263854620307 -0.000000000002 -486.263854620 17 4.769445955115e+02 -2.237890463586e+03 7.211072575288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30121512. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.17706884e+00 -6.92019330e-01 1.82578726e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.007557961 -0.028959388 -0.000076113 -0.009447541 0.053590678 0.000046855 0.044568655 -0.014650442 0.000001392 -0.000370286 0.001644414 -0.000131762 -0.008725072 0.007797144 -0.001810599 -0.010344415 0.007382850 0.000126778 -0.018708415 -0.004188636 0.000641303 0.000409270 -0.009905755 0.000247680 0.012718795 -0.011682353 -0.000118766 -0.006155732 -0.009719358 0.000580722 -0.006403662 0.003574826 -0.003582998 0.006437384 0.003554723 -0.000353250 -0.005411262 -0.001962064 -0.000323900 0.003813539 -0.004423781 -0.000117014 -0.000861602 0.006517972 -0.000854583 -0.004777499 -0.002844341 0.000106955 -0.004300118 0.004273511 0.005617300 0.053590678 0.012200314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.280869199481 -486.280930357802 -0.000061158321 -486.280930214762 0.000000143040 -486.280930358479 -0.000000143717 -486.280930376314 -0.000000017835 -486.280930378231 -0.000000001917 -486.280930378287 -0.000000000056 -486.280930378304 -0.000000000017 -486.280930378314 -0.000000000010 -486.280930378 9 4.761118176750e+02 -2.211623704791e+03 7.085552271646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30119927. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 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 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 -18.806995 -18.803335 -14.215659 -9.990894 -9.987441 -9.952427 -9.946475 -9.943751 -9.942920 -9.916327 -1.114822 -0.959195 -0.830419 -0.756801 -0.736763 -0.674440 -0.655700 -0.624622 -0.578233 -0.538074 -0.490451 -0.476524 -0.461907 -0.456940 -0.433689 -0.421122 -0.400102 -0.383264 -0.370224 -0.357542 -0.347279 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4.761118176750D+02 PT2381.300S 2017-07-12T15:06:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.203631 -0.198900 -0.194570 0.028558 0.517918 -0.509335 0.558574 -0.432174 -0.563818 -0.141560 -0.802523 0.300743 0.256633 0.264749 0.236494 0.228683 0.246895 0.00000 -9.95243 -9.94648 -9.94375 -9.94292 -9.91633 -1.11482 -0.95920 -0.83042 -0.75680 -0.73676 -0.67444 -0.65570 -0.62462 -0.57823 -0.53807 -0.49045 -0.47652 -0.46191 -0.45694 -0.43369 -0.42112 -0.40010 -0.38326 -0.37022 -0.35754 -0.34728 -0.33284 -0.28040 -0.27732 -0.26993 -0.26306 -0.24830 -0.23190 -0.22636 -0.14044 -0.08625 -0.07189 -0.06260 0.03938 0.04165 0.04294 0.05834 0.06250 0.08202 0.09716 0.12459 0.12873 0.13694 0.14870 0.15892 0.16389 0.18512 0.19421 0.20224 0.22533 0.23335 0.24301 0.27569 0.29205 0.30818 0.31869 0.32750 0.34163 0.35019 0.35609 0.36704 0.36962 0.37881 0.39199 0.40273 0.40813 0.44295 0.46758 0.47029 0.49373 0.52208 0.53412 0.55867 0.57217 0.59439 0.61799 0.63606 0.64725 0.68809 0.71514 0.72404 0.74274 0.78888 0.83103 0.85355 0.87400 0.89440 0.92855 0.93628 0.97647 1.00718 1.04660 1.07660 1.11372 1.13294 1.17414 1.23835 1.26877 1.33576 1.40643 1.54912 1.71269 13.26146 22.24366 22.50424 22.53722 22.60128 22.62687 22.65465 22.74742 31.33118 41.44650 41.53796 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 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 -18.80700 -18.80334 -14.21566 -9.99089 -9.98744 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.03757 0.96338 0.84030 0.92202 1.05571 0.48264 0.60958 0.83444 0.01434 0.02875 0.02651 1.13277 0.85882 0.99177 0.93102 1.34595 0.91244 1.02543 0.44416 0.21730 0.34242 1.13279 0.85877 0.99401 0.93542 1.00639 1.25042 1.02198 0.24907 0.39315 0.33851 1.15966 0.83049 0.89334 0.65151 0.98260 0.96521 0.96053 0.14939 0.14082 0.25888 1.17443 0.81404 0.76024 0.38614 0.91171 0.91284 0.74765 -0.15449 -0.24471 0.21062 1.17438 0.81396 0.75482 0.58406 0.90171 0.95913 0.75528 0.13534 0.22529 0.22276 1.17438 0.81394 0.76527 0.36996 0.82787 0.88872 0.85421 -0.12484 -0.29283 0.19591 1.17442 0.81403 0.75697 0.55924 0.93510 0.92161 0.74701 0.17384 0.04507 0.23075 1.17451 0.81398 0.73708 0.75841 0.84980 0.87810 0.79882 0.14011 0.08807 0.28036 1.17441 0.81408 0.75961 0.50365 0.89458 0.95346 0.75981 -0.12356 0.16993 0.21950 1.17418 0.81434 0.72323 0.73492 0.88522 0.92117 0.93051 0.16413 0.22581 0.22218 0.50674 0.20305 0.51361 0.23996 0.51231 0.22997 0.51014 0.25396 0.50679 0.25679 0.50613 0.25407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.184770 -0.202068 -0.180519 0.007558 0.481535 -0.526720 0.527397 -0.358038 -0.519223 -0.125469 -0.795688 0.290210 0.246432 0.257718 0.235895 0.236412 0.239796 0.00000 -2.17459796e+00 -7.95941118e-01 6.11554029e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5273 -2.0231 0.1554 5.8879 -76.1621 -76.0610 -80.5693 -6.0068 -1.1635 1.7926 1.4353 1.5365 -2.9718 -6.0068 -1.1635 1.7926 -121.0590 79.3038 6.6471 -36.0747 13.0210 -1.9563 -25.1606 37.8476 6.7894 3.2974 -1879.7546 -1320.8769 -124.0120 173.2807 -4.4663 186.8245 21.1918 11.6194 10.8048 -504.7650 -346.1908 -260.3715 8.5228 9.0306 82.9274 0 -486.2809304 6.148E-9 1.075E-5 1.0671447,1.1423443,-2.209489,-4.4659185,-0.8650444,1.3327291 C01 [X(C7H6I1N1O2)] -2.174598 -0.7959411 0.0611554 @ -0.000004393 -0.000003805 0.000004125 0.000004671 -0.000025469 0.000009563 0.000006872 -0.000012075 0.000005183 -0.000015192 0.000019596 -0.000011103 -0.000021019 -0.000041095 0.000000963 0.000020040 0.000006715 0.000002016 -0.000003592 0.000014653 -0.000001320 -0.000007157 0.000017357 -0.000000779 -0.000003056 -0.000011048 -0.000003503 0.000012464 -0.000000482 0.000003108 -0.000007279 -0.000002525 0.000003909 0.000004635 0.000002256 -0.000002106 -0.000002098 0.000006284 -0.000000957 -0.000004735 0.000000368 -0.000000832 0.000001877 0.000010706 -0.000002026 0.000007427 0.000008810 -0.000003582 0.000010536 0.000009752 -0.000002657 256.98486999999994 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000138455 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6INO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.98486999999994 0 1 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25554.inp" -scrdir="/scratch/" chk=000138455-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 000138455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 5 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000184 0.000047 0.030601 0.007633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.244885e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.6757160802 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.741644 0.000000 3.115071 2.279230 0.000000 3.534345 1.293500 1.286966 0.000000 5.016255 4.140909 4.806773 3.777558 0.000000 4.504520 2.744780 3.588083 2.457407 1.408968 0.000000 3.188422 2.376869 2.390487 1.488781 2.463286 1.417647 0.000000 4.398868 4.966267 5.080221 4.289337 1.420491 2.420803 2.804123 0.000000 2.142809 3.657555 2.940806 2.562120 2.878592 2.467780 1.418162 2.460216 0.000000 3.048308 4.776977 4.330797 3.826011 2.466244 2.806890 2.426550 1.408600 1.416997 0.000000 6.531607 5.085390 6.116471 5.003058 1.516334 2.550552 3.858318 2.557014 4.394883 3.856767 0.000000 5.342190 2.366091 3.810540 2.591222 2.185446 1.093974 2.154905 3.428277 3.438151 3.899967 2.786139 0.000000 5.203659 6.035305 6.156283 5.385505 2.182576 3.419524 3.900191 1.096222 3.442926 2.163517 2.767758 4.347381 0.000000 3.058281 5.752283 5.042744 4.724708 3.451142 3.900471 3.420382 2.169461 2.172089 1.093746 4.725595 4.993532 2.481012 0.000000 7.041883 4.768527 6.144192 4.956020 2.178992 2.663402 4.078597 3.473702 4.913095 4.643603 1.102450 2.440736 3.834576 5.603312 0.000000 6.984304 5.787894 6.869015 5.731366 2.175495 3.313604 4.530964 2.844169 4.906084 4.188565 1.105416 3.602172 2.759983 4.924428 1.784892 0.000000 6.999217 5.821429 6.651199 5.639758 2.174593 3.250084 4.475325 2.913420 4.896759 4.235199 1.106192 3.506443 2.891978 5.002358 1.783841 1.779178 0.000000 C7H6INO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.98486999999994 AuxInfo=1/0/N:11,8,10,6,5,9,7,1,4,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:17IO1O1NC3C3C3C3C3C3CHHHHHH/rB:;;s2s3;;s5;s4s6;s5;s1s7;s8s9;s5;s6;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 1.1239576 0.4468541 0.3239641 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= 3003 NPrTT= 15285 LenC2= 2886 LenP2D= 10450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.69D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 121 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -485.972727755652 -486.076341921525 -0.103614165872 -486.216796802581 -0.140454881056 -485.265932003523 0.950864799058 -486.162258220395 -0.896326216872 -486.276111006195 -0.113852785800 -486.280205670335 -0.004094664140 -486.280828435218 -0.000622764883 -486.280892114845 -0.000063679627 -486.280905735796 -0.000013620951 -486.280906715183 -0.000000979387 -486.280906836567 -0.000000121384 -486.280906859824 -0.000000023257 -486.280906861058 -0.000000001234 -486.280906861097 -0.000000000038 -486.280906861110 -0.000000000013 -486.280906861114 -0.000000000005 -486.280906861 17 4.761117594228e+02 -2.211623464592e+03 7.085550822283e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30120127. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30110568. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 4.80D+02 9.54D+00. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 5.59D+02 6.09D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.97D+00 2.86D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.64D-03 5.14D-03. 41 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 3.42D-07 7.63D-05. 9 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 3.92D-11 8.53D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 6.13D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.973 4.515 121.610 3.445 -1.508 46.848 372.872 -9.995 260.676 33.308 -12.401 83.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.900S 2017-07-12T15:09:11.000+02:00 -18.80700 -18.80334 -14.21566 -9.99089 -9.98745 -9.95242 -9.94647 -9.94375 -9.94292 -9.91632 -1.11482 -0.95920 -0.83042 -0.75680 -0.73677 -0.67444 -0.65570 -0.62463 -0.57824 -0.53807 -0.49045 -0.47653 -0.46191 -0.45694 -0.43369 -0.42112 -0.40010 -0.38327 -0.37022 -0.35754 -0.34728 -0.33284 -0.28041 -0.27732 -0.26993 -0.26307 -0.24831 -0.23191 -0.22637 -0.14044 -0.08626 -0.07189 -0.06260 0.03942 0.04172 0.04300 0.05834 0.06252 0.08202 0.09716 0.12460 0.12874 0.13694 0.14870 0.15896 0.16389 0.18512 0.19422 0.20225 0.22537 0.23336 0.24303 0.27569 0.29209 0.30821 0.31871 0.32750 0.34162 0.35021 0.35609 0.36706 0.36963 0.37882 0.39204 0.40273 0.40815 0.44294 0.46760 0.47029 0.49372 0.52208 0.53410 0.55868 0.57218 0.59439 0.61800 0.63605 0.64725 0.68809 0.71515 0.72403 0.74276 0.78888 0.83103 0.85353 0.87400 0.89440 0.92856 0.93627 0.97645 1.00718 1.04661 1.07661 1.11371 1.13292 1.17417 1.23836 1.26881 1.33578 1.40645 1.54911 1.71270 13.26143 22.24366 22.50424 22.53721 22.60128 22.62687 22.65465 22.74742 31.33118 41.44650 41.53796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I O O N C C C C C C C H H H H H H 0.184769 -0.202084 -0.180522 0.007559 0.481644 -0.526852 0.527456 -0.358195 -0.519107 -0.125492 -0.795611 0.290242 0.246435 0.257730 0.235878 0.236386 0.239766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O N C C C C C C C 0.184769 -0.202084 -0.180522 0.007559 0.481644 -0.236611 0.527456 -0.111760 -0.519107 0.132238 -0.083581 0.00000 -1.30951513e+00 -1.91086392e+00 -2.06043914e-03 1.75973274e+02 4.51476656e+00 1.21609621e+02 3.44474968e+00 -1.50773597e+00 4.68480739e+01 -7.9756 -1.3416 -0.0007 -0.0004 0.0003 3.9944 32.1010 38.8568 80.3966 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 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 32.0021 38.8452 80.3941 146.0547 155.8628 197.6433 243.1217 282.6964 353.0020 385.9846 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