Gaussian 09 GINC-KIMIK2064 CBGUSER 000184586 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 208.08469999999988 0 1 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-697.inp" -scrdir="/scratch/" chk=000184586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 14 15 15 15 11 15 13 21 7 7 8 8 9 10 10 12 14 12 13 16 14 17 18 19 20 1.3598 1.455 1.3622 0.9979 1.2132 1.2141 1.2146 1.2164 1.5024 1.4941 1.3911 1.4088 1.4124 1.3909 1.4412 1.0932 1.3866 1.0952 1.1004 1.094 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 3 3 4 5 5 6 7 7 10 8 8 9 1 1 12 9 9 11 2 2 11 10 10 13 1 1 1 18 18 19 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 21 4 9 9 6 10 10 10 12 12 9 14 14 12 13 13 11 16 16 11 14 14 13 17 17 18 19 20 19 20 20 117.5456 111.8171 126.7706 116.697 116.456 126.1493 117.2479 116.5625 123.3879 115.6549 120.9312 123.6182 116.2058 120.1562 127.176 113.4504 119.3731 119.6102 119.2977 121.0876 114.9874 124.6189 120.3931 119.4973 119.2441 121.2551 100.9916 110.4891 110.4052 110.9394 110.9544 112.4953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 21 21 3 3 4 4 5 5 6 6 7 7 12 12 7 7 10 10 8 8 9 9 1 1 13 13 1 1 12 12 2 2 11 11 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 11 11 15 15 15 13 13 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 12 13 18 19 20 11 14 10 12 10 12 9 14 9 14 8 14 8 14 11 16 11 16 13 17 13 17 9 16 9 16 2 14 2 14 10 17 10 17 1.2924 -178.9532 179.0855 61.6195 -63.4659 -179.0167 1.2732 -53.9462 124.2119 129.0122 -52.8297 -33.8877 144.4929 148.2807 -33.3387 -5.8937 175.7866 176.042 -2.2777 -176.8622 3.8974 1.3449 -177.8955 -177.0351 3.6383 1.4054 -177.9212 -179.8417 -0.6152 0.4169 179.6434 -0.761 178.9624 179.0144 -1.2622 -179.9536 -0.641 0.351 179.6637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27828 LenC2= 4774 LenP2D= 16493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.60D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00893 0.00961 0.01592 0.01613 0.01781 0.01956 0.01998 0.02090 0.02097 0.02122 0.02182 0.02217 0.03021 0.09287 0.09379 0.09962 0.10648 0.15004 0.15868 0.15998 0.16008 0.16052 0.16604 0.21067 0.21854 0.23092 0.23981 0.24956 0.24996 0.25013 0.25025 0.25090 0.26092 0.28745 0.30492 0.31656 0.33647 0.34230 0.34333 0.34379 0.34644 0.36227 0.38159 0.40642 0.41585 0.44151 0.45957 0.47703 0.48172 0.50768 0.52942 0.55162 0.65280 0.89272 0.96133 0.97972 RFO step: Lambda=-1.30318086D-07. 1 2 0.00059399 0.00000017 0.00000020 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.60938 2.78404 2.62264 1.87141 2.42866 2.44094 2.42991 2.44265 2.80468 2.79902 2.66854 2.66363 2.66500 2.66681 2.71326 2.06436 2.65784 2.07033 2.07554 2.08971 2.08995 2.05575 1.94684 2.18172 2.05800 2.04170 2.18070 2.05930 2.04157 2.15428 2.02801 2.09643 2.15815 2.03268 2.08800 2.18275 2.02351 2.07687 2.10728 2.05375 2.12206 2.03518 2.15870 2.08920 2.10771 2.05947 2.11591 1.82679 1.93521 1.93543 1.92108 1.91925 1.92402 0.03087 -3.12229 3.11843 1.04755 -1.09593 -3.12088 0.03662 -0.59235 2.44766 2.60977 -0.63342 -0.55578 2.48511 2.64382 -0.59848 -0.24878 2.99655 2.99821 -0.03965 -3.02148 0.10466 0.02212 -3.13493 -3.02502 0.10205 0.02014 -3.13598 -3.13875 0.01891 0.01474 -3.11079 -0.00798 3.11838 3.12279 -0.03404 -3.14121 0.01539 0.01676 -3.10984 0.00008 -0.00001 0.00005 0.00002 0.00019 0.00013 0.00000 -0.00009 -0.00007 0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00016 0.00000 0.00005 0.00000 0.00016 0.00014 0.00000 -0.00003 -0.00013 0.00027 0.00002 0.00005 0.00002 0.00001 -0.00005 0.00000 0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00005 0.00002 0.00009 -0.00004 -0.00003 -0.00014 0.00018 0.00000 0.00007 -0.00008 0.00003 -0.00005 0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00006 -0.00009 0.00002 -0.00006 0.00019 -0.00013 0.00003 0.00004 0.00004 -0.00001 -0.00001 -0.00009 0.00014 0.00011 -0.00011 -0.00014 -0.00008 0.00004 0.00008 -0.00051 -0.00009 -0.00090 -0.00048 -0.00068 -0.00040 -0.00107 -0.00079 0.00079 0.00052 0.00035 0.00007 -0.00045 -0.00043 -0.00006 -0.00004 -0.00023 -0.00008 0.00004 0.00019 -0.00010 -0.00012 -0.00006 -0.00008 0.00024 0.00020 0.00021 0.00017 -0.00020 -0.00036 -0.00016 -0.00032 0.00009 -0.00004 0.00007 0.00003 0.00014 0.00009 -0.00002 -0.00010 -0.00024 0.00008 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 0.00003 0.00000 -0.00004 0.00005 -0.00005 -0.00001 0.00013 -0.00013 0.00000 -0.00002 -0.00004 0.00005 -0.00006 0.00002 0.00005 -0.00003 0.00010 -0.00007 0.00007 -0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00006 0.00003 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00025 0.00002 0.00002 0.00002 0.00019 -0.00013 0.00030 0.00025 0.00055 0.00049 -0.00013 -0.00028 0.00007 -0.00008 0.00007 0.00023 0.00014 0.00030 0.00002 0.00015 -0.00003 0.00010 -0.00005 0.00004 -0.00019 -0.00011 -0.00008 -0.00022 -0.00034 -0.00047 -0.00009 0.00020 0.00014 0.00044 0.00015 0.00006 -0.00018 -0.00026 0.00024 -0.00005 0.00011 0.00004 0.00030 0.00023 -0.00002 -0.00013 -0.00036 0.00035 -0.00001 0.00004 -0.00002 -0.00004 -0.00004 0.00000 0.00012 -0.00003 0.00001 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00005 -0.00002 0.00014 -0.00009 -0.00004 -0.00001 0.00004 0.00000 0.00005 -0.00012 0.00008 -0.00012 0.00004 0.00008 -0.00005 0.00007 -0.00002 0.00013 -0.00013 0.00001 -0.00009 0.00024 -0.00015 0.00009 0.00007 0.00006 -0.00005 -0.00005 -0.00012 0.00014 0.00036 -0.00008 -0.00012 -0.00006 0.00022 -0.00004 -0.00021 0.00016 -0.00035 0.00001 -0.00081 -0.00068 -0.00099 -0.00087 0.00087 0.00075 0.00049 0.00037 -0.00044 -0.00029 -0.00009 0.00006 -0.00028 -0.00004 -0.00016 0.00008 -0.00018 -0.00033 -0.00040 -0.00056 0.00015 0.00040 0.00035 0.00061 -0.00006 -0.00030 -0.00033 -0.00058 2.60962 2.78400 2.62275 1.87144 2.42896 2.44117 2.42989 2.44253 2.80432 2.79937 2.66853 2.66367 2.66499 2.66678 2.71322 2.06437 2.65795 2.07030 2.07555 2.08972 2.08996 2.05569 1.94689 2.18170 2.05805 2.04168 2.18084 2.05921 2.04152 2.15427 2.02805 2.09642 2.15820 2.03256 2.08808 2.18263 2.02356 2.07694 2.10723 2.05382 2.12203 2.03530 2.15857 2.08920 2.10762 2.05971 2.11576 1.82689 1.93529 1.93548 1.92104 1.91921 1.92390 0.03101 -3.12193 3.11835 1.04743 -1.09599 -3.12065 0.03657 -0.59255 2.44781 2.60942 -0.63340 -0.55659 2.48442 2.64283 -0.59935 -0.24791 2.99729 2.99869 -0.03928 -3.02191 0.10438 0.02203 -3.13487 -3.02530 0.10200 0.01998 -3.13590 -3.13892 0.01858 0.01434 -3.11135 -0.00783 3.11878 3.12314 -0.03343 -3.14126 0.01509 0.01642 -3.11041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000031 0.003053 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 13 14 15 15 15 11 15 13 21 7 7 8 8 9 10 10 12 14 12 13 16 14 17 18 19 20 1.3808 1.4733 1.3878 0.9903 1.2852 1.2917 1.2859 1.2926 1.4842 1.4812 1.4121 1.4095 1.4103 1.4112 1.4358 1.0924 1.4065 1.0956 1.0983 1.1058 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 13 3 3 4 5 5 6 7 7 10 8 8 9 1 1 12 9 9 11 2 2 11 10 10 13 1 1 1 18 18 19 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 21 4 9 9 6 10 10 10 12 12 9 14 14 12 13 13 11 16 16 11 14 14 13 17 17 18 19 20 19 20 20 117.7859 111.546 125.0031 117.915 116.9809 124.9451 117.9892 116.9731 123.4312 116.1964 120.1164 123.6532 116.4641 119.6335 125.0623 115.9388 118.9957 120.738 117.671 121.5849 116.6071 123.6845 119.7021 120.763 117.9991 121.2326 104.6675 110.8796 110.8917 110.07 109.9651 110.2381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 21 21 3 3 4 4 5 5 6 6 7 7 12 12 7 7 10 10 8 8 9 9 1 1 13 13 1 1 12 12 2 2 11 1 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 11 11 15 15 15 13 13 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 12 13 18 19 20 11 14 10 12 10 12 9 14 9 14 8 14 8 14 11 16 11 16 13 17 13 17 9 16 9 16 2 14 2 14 10 17 10 1.7686 -178.894 178.6729 60.0201 -62.7922 -178.8132 2.0979 -33.939 140.2403 149.5286 -36.2921 -31.8436 142.3861 151.4797 -34.2906 -14.2542 171.6894 171.7845 -2.2719 -173.1179 5.9967 1.2671 -179.6183 -173.3208 5.8468 1.154 -179.6784 -179.8369 1.0836 0.8444 -178.2351 -0.4573 178.6699 178.9226 -1.9502 -179.9778 0.8817 0.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.08469999999988 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.557915 0.000000 5.770626 6.290043 0.000000 5.213699 6.276634 2.170169 0.000000 6.332644 5.874570 2.921378 3.566483 0.000000 6.252102 5.059499 3.993570 5.151319 2.167456 0.000000 4.927581 5.649232 1.213235 1.214139 2.870745 4.141107 0.000000 5.651438 4.901472 3.097520 3.980169 1.214621 1.216360 3.047742 0.000000 3.713313 4.152719 2.316634 2.314408 2.895761 3.543366 1.502353 2.543354 0.000000 4.163709 3.698698 2.992432 3.465451 2.317155 2.310203 2.547996 1.494056 1.391071 0.000000 1.359838 2.364635 4.576281 4.205706 4.986315 4.955698 3.756294 4.302799 2.419841 2.811238 0.000000 2.463647 3.642865 3.375933 2.857567 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.08469999999988 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661375 0.000000 5.941190 6.383367 0.000000 5.134389 6.373405 2.285754 0.000000 6.393003 5.945059 2.777418 3.873387 0.000000 6.365429 5.104852 3.913032 5.433446 2.286546 0.000000 4.931702 5.687443 1.285191 1.291688 2.937376 4.225392 0.000000 5.687271 4.919501 2.958264 4.210812 1.285854 1.292597 3.066009 0.000000 3.746836 4.214308 2.374966 2.368705 2.936691 3.634695 1.484172 2.550728 0.000000 4.217422 3.741211 2.942694 3.628288 2.373811 2.366747 2.550732 1.481180 1.412132 0.000000 1.380825 2.402606 4.720479 4.198529 5.035059 5.035359 3.770148 4.312887 2.451875 2.839515 0.000000 2.477312 3.693452 3.525809 2.797676 4.286738 4.795735 2.456942 3.824550 1.409534 2.445066 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6.116594 1.806315 0.000000 2.134401 4.660511 5.869771 4.722348 7.151809 7.468802 4.872391 6.634969 4.227468 5.201761 2.777141 2.878796 4.117932 5.146025 1.105954 2.380609 6.164556 1.805263 1.814417 0.000000 3.648804 0.990307 6.732374 6.975705 5.992301 4.841877 6.169591 4.892920 4.701275 3.944166 3.254976 4.426851 1.978962 2.544104 5.121975 5.399808 2.412135 5.497807 5.609238 5.620352 0.000000 0.8539440 0.4666724 0.3143800 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= 157 157 158 158 158 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 5253 NPrTT= 27828 LenC2= 4764 LenP2D= 16425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -829.531229427826 -829.687169196989 -0.155939769163 -829.899984996691 -0.212815799702 -828.990772118693 0.909212877998 -829.885545568357 -0.894773449664 -829.975388377428 -0.089842809070 -829.980663582002 -0.005275204575 -829.985932716916 -0.005269134914 -829.986048813914 -0.000116096998 -829.986102859295 -0.000054045380 -829.986111757717 -0.000008898422 -829.986127591070 -0.000015833353 -829.986127356920 0.000000234150 -829.986127663418 -0.000000306498 -829.986127724565 -0.000000061146 -829.986127803079 -0.000000078514 -829.986127804767 -0.000000001688 -829.986127804819 -0.000000000052 -829.986127804823 -0.000000000004 -829.986127804848 -0.000000000025 -829.986127805 20 8.277825656490e+02 -3.967876555384e+03 1.299291754537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79165047e+00 -3.64333252e-01 -4.10280293e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.006149448 -0.000965765 -0.000257478 0.013049289 -0.023461288 -0.001639327 -0.067516413 -0.002697920 -0.074273786 0.008902549 0.069797443 0.071203884 -0.065056135 0.053542166 0.055777377 -0.017926482 -0.084923147 -0.049556714 0.052004742 -0.063196037 0.002626497 0.074373531 0.031090031 -0.005718450 0.003179519 0.005668433 0.004320525 0.002976935 -0.007994832 -0.004309122 -0.004213456 -0.019873880 -0.001354188 -0.005595061 0.009338060 0.001780898 -0.002070419 0.015100127 0.000701920 -0.009471571 -0.001445466 -0.000889647 0.014370372 -0.007664294 -0.000290979 -0.001327532 0.000125023 -0.000249171 -0.001333365 0.000274927 0.000378494 0.000334878 0.008602377 0.000567776 -0.001842093 0.005709596 0.004967581 -0.001715802 0.006672041 -0.004316008 0.002727067 0.006302406 0.000529920 0.084923147 0.029769580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.016187635657 -830.016233209859 -0.000045574202 -830.016230212222 0.000002997637 -830.016233361105 -0.000003148883 -830.016233848777 -0.000000487672 -830.016234069737 -0.000000220961 -830.016234076445 -0.000000006707 -830.016234077444 -0.000000001000 -830.016234077598 -0.000000000154 -830.016234077611 -0.000000000013 -830.016234077611 0.000000000000 -830.016234078 11 8.266252271081e+02 -3.937082361230e+03 1.284769763169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 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 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 -18.840751 -18.839645 -18.816473 -18.815820 -18.815038 -18.814304 -14.227850 -14.227467 -10.026695 -10.022999 -10.008364 -10.008057 -9.983475 -9.967778 -9.965707 -1.128376 -1.123205 -1.030653 -1.012211 -0.972639 -0.969001 -0.854369 -0.769805 -0.767173 -0.700979 -0.685577 -0.640554 -0.608869 -0.567368 -0.540586 -0.518267 -0.511101 -0.497649 -0.480390 -0.473507 -0.471850 -0.452986 -0.451284 -0.449488 -0.445277 -0.414146 -0.409924 -0.394641 -0.356842 -0.349841 -0.333196 -0.325623 -0.289288 -0.278405 -0.275766 -0.269116 -0.267652 -0.252548 -0.251332 -0.232289 -0.158494 -0.136147 -0.082121 -0.065609 -0.013858 0.005650 0.019325 0.056487 0.062179 0.069338 0.090673 0.110130 0.114623 0.130249 0.139627 0.142494 0.148666 0.169772 0.198409 0.199045 0.201475 0.207167 0.220287 0.235700 0.243716 0.255231 0.263539 0.290008 0.294473 0.305038 0.315337 0.326058 0.330564 0.343580 0.350929 0.361742 0.372749 0.382324 0.384719 0.399871 0.444416 0.450589 0.464544 0.469788 0.483706 0.497706 0.514839 0.539085 0.542299 0.562199 0.580908 0.592048 0.595919 0.615040 0.627768 0.635283 0.644811 0.651910 0.690646 0.721018 0.722986 0.742033 0.766017 0.770420 0.785874 0.815135 0.817779 0.838910 0.850639 0.872323 0.878494 0.897542 0.916363 0.977848 0.987562 1.027314 1.035871 1.054036 1.064307 1.091862 1.130992 1.221985 1.256806 1.306097 1.327561 1.373542 1.529776 1.546608 1.672838 1.696819 1.742539 1.756081 22.183431 22.478081 22.488634 22.556000 22.625118 22.646315 22.727387 31.313063 31.314174 41.431331 41.438919 41.474637 41.510646 41.520016 41.544016 29.116374 29.115937 29.116498 29.116525 29.116858 29.116883 22.047107 22.047099 15.955924 15.955633 15.953974 15.953162 15.957979 15.953143 15.953050 2.474141 2.523409 2.507643 2.633868 2.802276 2.838221 1.686059 1.898853 1.894845 1.804468 1.998737 1.960278 1.757216 2.026602 1.967661 1.852788 2.093194 2.181469 1.787927 2.057151 2.012718 1.274063 1.645437 2.452205 1.948140 1.432045 1.306169 1.598106 2.313651 1.688650 1.609707 2.253333 2.376269 1.921841 2.500874 2.289906 2.425941 2.475018 2.425159 2.140430 2.542512 2.730940 1.727128 2.138554 1.707995 2.365124 2.265926 2.132369 1.486911 3.381319 2.548123 1.644622 2.362543 2.253115 1.263472 2.190868 2.045207 2.761812 2.180405 1.334058 2.552507 2.571603 2.048962 1.336401 1.840557 1.993654 1.425251 1.955583 1.572023 1.654738 1.567240 2.578845 2.687139 2.337186 1.828135 1.603383 2.169606 1.726357 2.176854 2.014155 2.158634 2.062705 1.982939 1.780732 2.249176 2.385824 2.632488 3.130784 2.292215 2.481962 2.498999 2.222933 2.202053 2.643459 2.508262 2.523131 2.543314 2.577001 2.425741 2.210141 2.412746 2.338112 2.499458 2.451352 2.547265 2.621767 2.746776 2.489922 2.585033 2.530306 2.654146 2.637744 2.851197 2.868216 2.626318 2.507352 2.904883 2.678611 2.815061 3.093098 2.896909 2.976860 2.968907 3.492055 3.701315 3.369491 4.972347 4.944135 5.282386 5.108294 5.367589 5.390397 57.410740 57.393568 57.407601 57.407714 57.397237 57.399499 57.386028 80.067159 80.067202 105.851837 105.851219 105.845463 105.841201 105.840289 105.838718 8.266252271081D+02 PT1949.800S 2017-10-13T20:30:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N C C C C C C C H H H H H H -0.203048 -0.374703 -0.143902 -0.151851 -0.156191 -0.168239 0.019074 0.025815 0.277444 0.288908 0.211249 -0.435553 0.183861 -0.500236 -0.539494 0.286671 0.279282 0.257947 0.236330 0.233593 0.373042 0.00000 -18.81430 -14.22785 -14.22747 -10.02670 -10.02300 -10.00836 -10.00806 -9.98347 -9.96778 -9.96571 -1.12838 -1.12321 -1.03065 -1.01221 -0.97264 -0.96900 -0.85437 -0.76980 -0.76717 -0.70098 -0.68558 -0.64055 -0.60887 -0.56737 -0.54059 -0.51827 -0.51110 -0.49765 -0.48039 -0.47351 -0.47185 -0.45299 -0.45128 -0.44949 -0.44528 -0.41415 -0.40992 -0.39464 -0.35684 -0.34984 -0.33320 -0.32562 -0.28929 -0.27841 -0.27577 -0.26912 -0.26765 -0.25255 -0.25133 -0.23229 -0.15849 -0.13615 -0.08212 -0.06561 -0.01386 0.00565 0.01932 0.05649 0.06218 0.06934 0.09067 0.11013 0.11462 0.13025 0.13963 0.14249 0.14867 0.16977 0.19841 0.19904 0.20147 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85932 0.94980 0.89890 1.05408 1.08350 1.28933 0.25020 0.23419 0.46016 1.13231 0.85940 0.95302 0.89625 1.15114 1.00288 1.29927 0.37574 0.19973 0.50710 1.13279 0.85877 0.99550 0.93195 0.97532 1.31782 0.98396 0.24764 0.42868 0.29637 1.13278 0.85881 0.99271 0.93157 1.25809 0.98722 1.03621 0.41692 0.25132 0.32675 1.13279 0.85877 0.99539 0.93218 1.15484 1.14574 0.97660 0.33247 0.34926 0.29306 1.13278 0.85881 0.99260 0.93187 1.31353 0.91867 1.04925 0.43040 0.23250 0.33419 1.15965 0.83052 0.89319 0.64283 0.97498 0.97614 0.96021 0.17180 0.16205 0.20837 1.15965 0.83052 0.89302 0.64195 0.98998 0.96101 0.96139 0.18072 0.15174 0.20977 1.17432 0.81386 0.75960 0.38901 0.87315 0.85125 0.86217 -0.07515 -0.14896 0.19585 1.17432 0.81391 0.76183 0.36730 0.80528 0.91883 0.86443 -0.07458 -0.16457 0.19358 1.17440 0.81397 0.77488 0.30757 0.79459 0.92940 0.82505 0.00151 -0.03968 0.19748 1.17428 0.81405 0.74628 0.57544 0.89373 0.95999 0.79535 0.06614 0.16453 0.25976 1.17440 0.81396 0.77311 0.32099 0.86278 0.85962 0.82116 0.01425 -0.01714 0.19587 1.17428 0.81408 0.74428 0.58210 0.89828 0.94895 0.80123 0.08901 0.17474 0.24988 1.17435 0.81429 0.75029 0.69890 0.96170 0.70307 0.97028 0.21978 0.06387 0.17962 0.50510 0.19372 0.50302 0.21372 0.51112 0.22796 0.51015 0.25236 0.51057 0.25583 0.47986 0.14548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O N N C C C C C C C H H H H H H -0.211817 -0.376836 -0.168791 -0.192383 -0.171094 -0.194592 0.020259 0.020250 0.304899 0.339664 0.220832 -0.449525 0.180989 -0.476822 -0.536141 0.301187 0.283261 0.260922 0.237483 0.233598 0.374660 0.00000 2.98290985e+00 -4.47965224e-01 -4.78236955e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5818 -1.1386 -0.1216 7.6678 -98.7568 -78.0602 -87.2944 7.2128 0.1777 -1.0944 -10.7197 9.9770 0.7427 7.2128 0.1777 -1.0944 58.5913 -58.8247 3.1904 63.5635 40.4529 5.3529 0.2175 -1.2327 -4.2171 6.2146 -2539.8295 -1261.9397 -156.1881 80.6651 22.4326 -93.6984 -54.7843 1.8911 -43.8320 -616.0404 -451.2582 -255.7489 -2.2240 -17.2122 -12.8269 0 -830.0162341 5.762E-9 5.408E-5 -7.9698462,7.4176345,0.5522117,5.3625527,0.1321243,-0.8136486 C01 [X(C7H6N2O6)] 2.9829098 -0.4479652 -0.0478237 @ 0.000077752 0.000037764 -0.000009028 0.000021705 -0.000036153 -0.000000444 -0.000149439 -0.000029362 -0.000109066 0.000035762 0.000105452 0.000069660 0.000013257 0.000025788 0.000002024 0.000023714 0.000078525 0.000036647 0.000167488 -0.000119662 0.000058041 -0.000105305 -0.000123005 -0.000031374 -0.000075356 0.000028762 -0.000015571 0.000077147 0.000058092 0.000005565 -0.000104841 -0.000024079 -0.000018115 0.000023333 0.000023392 -0.000010392 0.000009954 0.000056342 0.000026688 -0.000050051 -0.000044112 0.000008570 -0.000006490 -0.000039578 -0.000004227 0.000015163 -0.000002077 0.000007994 0.000013534 0.000006343 -0.000003351 0.000007642 0.000008503 -0.000003722 0.000005808 0.000006760 -0.000007601 0.000002895 0.000004424 -0.000000319 -0.000003670 -0.000022118 -0.000001978 208.08469999999988 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000184586 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H6N2O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.08469999999988 0 1 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1449.inp" -scrdir="/scratch/" chk=000184586-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 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 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| 0.000168 0.000065 0.012960 0.002927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.030137e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.6711168443 162 384 162 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.08469999999988 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661375 0.000000 5.941191 6.383368 0.000000 5.134390 6.373404 2.285753 0.000000 6.393004 5.945059 2.777419 3.873386 0.000000 6.365429 5.104852 3.913033 5.433445 2.286546 0.000000 4.931702 5.687443 1.285191 1.291687 2.937376 4.225392 0.000000 5.687272 4.919501 2.958264 4.210812 1.285854 1.292598 3.066009 0.000000 3.746836 4.214307 2.374966 2.368705 2.936691 3.634695 1.484172 2.550728 0.000000 4.217423 3.741211 2.942694 3.628288 2.373810 2.366746 2.550732 1.481179 1.412132 0.000000 1.380825 2.402605 4.720479 4.198529 5.035059 5.035358 3.770149 4.312887 2.451876 2.839516 0.000000 2.477313 3.693452 3.525809 2.797676 4.286738 4.795734 2.456942 3.824550 1.409534 2.445066 1.411218 0.000000 2.388010 1.387840 5.021274 5.029468 4.726579 4.187691 4.304078 3.766252 2.828048 2.448681 1.435795 2.453047 0.000000 3.681971 2.463622 4.287314 4.789572 3.537670 2.790306 3.822237 2.458549 2.439737 1.410260 2.457813 2.817105 1.406467 0.000000 1.473251 4.134057 6.241803 5.001394 7.108605 7.421596 5.142172 6.587316 4.291500 5.130125 2.444137 2.882372 3.741319 4.900881 0.000000 2.783857 4.589152 3.751095 2.456127 4.963656 5.738949 2.600407 4.691351 2.147160 3.418226 2.190845 1.092415 3.458087 3.908817 2.591287 0.000000 4.570867 2.752953 4.977483 5.737720 3.777065 2.449837 4.697415 2.611972 3.419962 2.154012 3.461617 3.912233 2.185489 1.095571 5.880421 5.003587 0.000000 2.048472 4.518155 7.329607 6.078680 8.138350 8.342307 6.239839 7.570957 5.353508 6.102399 3.309519 3.949455 4.435690 5.714045 1.098328 3.685188 6.618481 0.000000 2.134152 4.646902 6.118698 4.557565 6.876419 7.505416 4.912601 6.539606 4.201528 5.156567 2.757521 2.863283 4.094100 5.105976 1.105826 2.397398 6.116594 1.806314 0.000000 2.134400 4.660510 5.869772 4.722349 7.151809 7.468802 4.872392 6.634970 4.227468 5.201762 2.777141 2.878797 4.117931 5.146026 1.105954 2.380610 6.164556 1.805263 1.814416 0.000000 3.648804 0.990307 6.732374 6.975705 5.992301 4.841877 6.169591 4.892921 4.701275 3.944167 3.254975 4.426851 1.978962 2.544105 5.121975 5.399808 2.412135 5.497807 5.609237 5.620351 0.000000 C7H6N2O6 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 0 208.08469999999988 AuxInfo=1/0/N:15,14,12,10,9,13,11,8,7,2,5,6,3,4,1/E:(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1,14.1/rA:21OOO1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:;;;;;s3s4;s5s6;s7;s8s9;s1;s9s11;s2s11;s10s13;s1;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.8539441 0.4666724 0.3143800 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= 5253 NPrTT= 27828 LenC2= 4764 LenP2D= 16425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.56D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -829.518519537319 -829.670863186710 -0.152343649391 -829.916604734299 -0.245741547589 -828.963866014365 0.952738719934 -829.903037627666 -0.939171613301 -829.879294667121 0.023742960546 -830.001700576740 -0.122405909619 -830.014449170489 -0.012748593749 -830.016166740004 -0.001717569515 -830.016216917304 -0.000050177301 -830.016226537136 -0.000009619831 -830.016236721283 -0.000010184147 -830.016222974740 0.000013746543 -830.016222712918 0.000000261822 -830.016223078411 -0.000000365494 -830.016223011982 0.000000066429 -830.016223134415 -0.000000122433 -830.016223137399 -0.000000002985 -830.016223137445 -0.000000000046 -830.016223137489 -0.000000000044 -830.016223137502 -0.000000000013 -830.016223137498 0.000000000004 -830.016223137 22 8.266252920526e+02 -3.937082410278e+03 1.284769778243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 402653184 MDV= 315387447 LenX= 315387447 LenY= 315360762 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337977. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.92D-15 1.52D-09 XBig12= 6.97D+02 1.62D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.92D-15 1.52D-09 XBig12= 5.30D+02 7.40D+00. 63 vectors produced by pass 2 Test12= 8.92D-15 1.52D-09 XBig12= 1.56D+00 1.77D-01. 63 vectors produced by pass 3 Test12= 8.92D-15 1.52D-09 XBig12= 2.25D-03 5.94D-03. 57 vectors produced by pass 4 Test12= 8.92D-15 1.52D-09 XBig12= 4.02D-07 5.01D-05. 21 vectors produced by pass 5 Test12= 8.92D-15 1.52D-09 XBig12= 5.05D-11 9.46D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.52D-09 XBig12= 1.09D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 333 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.208 2.731 147.517 2.443 8.691 59.934 417.005 1.787 383.889 21.108 70.011 135.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT851.200S 2017-10-13T20:34:31.000+02:00 -18.84075 -18.83965 -18.81647 -18.81582 -18.81504 -18.81430 -14.22785 -14.22747 -10.02669 -10.02300 -10.00836 -10.00806 -9.98347 -9.96778 -9.96571 -1.12838 -1.12320 -1.03065 -1.01221 -0.97264 -0.96900 -0.85437 -0.76980 -0.76717 -0.70098 -0.68558 -0.64055 -0.60887 -0.56737 -0.54058 -0.51827 -0.51110 -0.49765 -0.48039 -0.47351 -0.47185 -0.45299 -0.45128 -0.44949 -0.44528 -0.41415 -0.40992 -0.39464 -0.35684 -0.34984 -0.33320 -0.32562 -0.28929 -0.27840 -0.27577 -0.26912 -0.26765 -0.25255 -0.25133 -0.23229 -0.15849 -0.13615 -0.08212 -0.06561 -0.01386 0.00565 0.01933 0.05649 0.06218 0.06934 0.09067 0.11013 0.11463 0.13025 0.13962 0.14250 0.14867 0.16978 0.19841 0.19902 0.20148 0.20718 0.22032 0.23567 0.24373 0.25522 0.26352 0.29003 0.29449 0.30505 0.31533 0.32606 0.33058 0.34359 0.35093 0.36174 0.37276 0.38235 0.38474 0.39988 0.44442 0.45059 0.46454 0.46980 0.48370 0.49770 0.51485 0.53909 0.54231 0.56220 0.58092 0.59204 0.59593 0.61504 0.62777 0.63530 0.64481 0.65190 0.69064 0.72102 0.72298 0.74203 0.76603 0.77042 0.78587 0.81514 0.81777 0.83893 0.85064 0.87232 0.87850 0.89754 0.91635 0.97785 0.98756 1.02732 1.03584 1.05403 1.06430 1.09189 1.13101 1.22198 1.25682 1.30610 1.32758 1.37355 1.52977 1.54661 1.67283 1.69685 1.74253 1.75608 22.18343 22.47808 22.48863 22.55600 22.62512 22.64632 22.72739 31.31306 31.31418 41.43133 41.43892 41.47464 41.51065 41.52002 41.54402 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 O O O O O O N N C C C C C C C H H H H H H -0.211811 -0.376840 -0.168798 -0.192365 -0.171095 -0.194614 0.020238 0.020241 0.305047 0.339724 0.220804 -0.449653 0.181060 -0.477002 -0.536169 0.301242 0.283309 0.260931 0.237487 0.233608 0.374654 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 O O O O O O N N C C C C C C C -0.211811 -0.002186 -0.168798 -0.192365 -0.171095 -0.194614 0.020238 0.020241 0.305047 0.339724 0.220804 -0.148411 0.181060 -0.193692 0.195858 0.00000 2.94542714e+00 -6.52166127e-01 -3.67189455e-03 1.77208457e+02 2.73145427e+00 1.47516561e+02 2.44259730e+00 8.69055586e+00 5.99341946e+01 -4.9913 -0.0002 0.0006 0.0009 3.4184 4.9395 32.2103 55.6378 89.1060 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 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 32.1706 55.6351 89.1047 112.6188 139.0089 157.5537 186.2137 198.5202 236.7957 247.0463 291.2937 315.6483 350.8370 369.5742 401.3322 408.8463 451.3200 477.6527 565.4274 581.7399 621.7155 637.4544 696.7687 723.9247 736.3434 738.0200 749.0693 817.3849 869.5528 882.7962 948.2171 1005.8005 1104.4508 1111.7509 1128.1005 1158.7703 1196.8085 1218.9746 1226.2729 1273.2652 1289.3930 1357.2740 1391.3655 1400.0355 1437.4219 1439.9575 1468.5295 1471.7757 1512.6975 1595.8772 1600.9350 2977.6053 3074.1278 3146.6424 3153.4955 3186.7837 3573.9469 15.4144 5.0801 15.6200 5.5513 5.1746 4.7364 14.3298 2.2163 4.7654 1.7850 8.0267 5.2833 8.9421 6.6792 1.5765 2.9924 3.7752 5.2940 8.5134 10.7117 5.7771 9.3053 8.1215 6.7587 4.6557 6.6485 6.5295 5.7561 1.7101 1.4931 8.4129 9.0126 1.9121 1.2586 2.0148 1.3491 7.3885 5.5946 2.8667 1.8070 2.6388 10.3979 13.4400 8.1175 2.3321 1.9362 1.0657 1.0488 3.6581 7.6002 7.4446 1.0324 1.1050 1.1007 1.0920 1.0910 1.0664 0.0094 0.0093 0.0731 0.0415 0.0589 0.0693 0.2928 0.0515 0.1574 0.0642 0.4013 0.3101 0.6485 0.5375 0.1496 0.2947 0.4531 0.7116 1.6036 2.1358 1.3157 2.2278 2.3231 2.0869 1.4873 2.1336 2.1586 2.2659 0.7619 0.6856 4.4567 5.3718 1.3742 0.9166 1.5107 1.0673 6.2353 4.8979 2.5399 1.7260 2.5848 11.2858 15.3297 9.3746 2.8390 2.3654 1.3541 1.3385 4.9319 11.4045 11.2419 5.3931 6.1525 6.4214 6.3982 6.5279 8.0252 0.9687 0.2521 0.1418 0.5027 13.0901 5.3392 0.8731 0.4437 6.7689 2.3236 1.8494 1.5006 1.7826 3.0462 106.5819 41.7111 0.8134 7.6701 5.7146 4.8240 10.0512 14.0899 6.5529 19.1969 20.9097 10.4232 25.1212 0.5626 12.9788 43.0334 8.7549 87.7526 235.7590 0.1923 10.1196 7.5652 339.1016 350.5708 1.7249 184.0351 93.6278 85.7861 60.4089 157.6206 0.5925 26.6826 50.1363 17.7701 112.9071 90.3714 124.3919 44.2709 31.8317 12.9534 4.2134 3.4275 85.9931 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.01 0.01 -0.07 0.01 0.00 -0.06 0.27 0.17 -0.35 -0.21 -0.16 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