Gaussian 09 GINC-KIMIK2023 CBGUSER 000287212 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19288.inp" -scrdir="/scratch/" chk=000287212.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 4 4 6 7 17 10 15 16 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 24 25 1.222 1.2218 1.4058 1.4232 1.0229 1.4663 1.3605 1.3583 1.421 1.4143 1.4113 1.4056 1.3856 1.0886 1.3876 1.0904 1.4088 1.4074 1.0972 1.0974 1.4003 1.0861 1.4028 1.0879 1.0978 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 2 15 3 3 8 3 3 13 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 7 7 15 7 7 16 5 5 13 5 5 14 3 3 3 4 4 4 5 6 6 6 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 16 16 16 7 17 17 2 10 10 16 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 13 24 24 14 25 25 126.6671 117.1762 116.1503 124.5018 117.7361 117.7621 117.8601 117.2635 122.735 119.9648 117.8963 122.7207 119.3163 119.8467 120.5031 119.6463 119.8005 120.6364 119.5377 119.6659 119.7542 120.5792 119.8266 120.8681 119.3051 119.9672 120.6994 119.3323 118.2602 121.5418 120.1936 118.2295 121.6066 120.1431 123.1092 115.9089 120.9817 123.2154 115.9911 120.7927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 17 17 6 6 17 17 1 1 2 2 16 16 15 15 3 3 9 9 3 3 8 8 3 3 14 14 3 3 13 13 6 6 18 18 6 6 19 19 4 4 12 12 4 4 11 11 7 7 22 22 7 7 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 15 15 16 16 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 9 8 9 13 14 13 14 11 12 11 12 13 24 14 25 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 5 24 5 24 5 25 5 25 164.6572 -17.5499 -16.3005 161.4924 152.4849 -30.5069 -26.5659 150.4422 0.426 -179.2596 -179.5481 0.7663 -0.4774 179.7009 0.2049 -179.4634 179.1424 -1.5834 1.2854 -179.4405 -179.0078 -0.8511 -1.2724 176.8844 177.9859 -2.7845 0.8726 -179.8978 -178.088 0.2543 -1.1206 177.2218 -0.3507 179.4759 -179.6312 0.1955 0.3282 179.9362 -177.8489 1.7591 179.7178 -0.1115 -0.5992 179.5714 -179.7049 0.6818 0.6125 -179.0009 -0.062 179.751 -179.3023 0.5107 0.5934 -179.7536 -177.7741 1.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 5777 LenP2D= 19635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.75D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.00814 0.01485 0.01633 0.01763 0.01799 0.01890 0.01960 0.01998 0.02015 0.02030 0.02045 0.02077 0.02085 0.02108 0.02132 0.02150 0.02159 0.02193 0.02895 0.03201 0.10047 0.15865 0.15903 0.15978 0.15995 0.15999 0.16001 0.16004 0.16052 0.16244 0.21934 0.21956 0.22418 0.22816 0.23039 0.23365 0.23788 0.24542 0.25000 0.25013 0.25777 0.30330 0.33901 0.33933 0.33980 0.34021 0.34188 0.34955 0.35018 0.35361 0.37477 0.40132 0.41029 0.41159 0.42091 0.43241 0.43854 0.43882 0.44120 0.44507 0.45981 0.46441 0.49771 0.50132 0.52070 0.53329 0.63747 0.94538 RFO step: Lambda=-1.22725826D-07. 1 2 0.00091623 0.00000090 0.00000025 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.44787 2.44728 2.65527 2.66740 1.93273 2.77807 2.58557 2.58352 2.69984 2.69678 2.68991 2.68767 2.64676 2.07216 2.65115 2.06362 2.67373 2.67176 2.06540 2.06591 2.66180 2.07150 2.66633 2.06388 2.07051 2.07094 2.26644 2.01067 2.00607 2.16128 2.06065 2.06126 2.02569 2.05664 2.15004 2.07559 2.06822 2.16323 2.05045 2.11055 2.08540 2.08716 2.09929 2.10083 2.08191 2.08435 2.08562 2.11315 2.07857 2.12303 2.08153 2.08901 2.11517 2.07888 2.08171 2.10802 2.09339 2.07144 2.12481 2.08588 2.16360 2.02136 2.09820 2.17333 2.01897 2.09083 2.83406 -0.35411 -0.31027 2.78475 2.78146 -0.41619 -0.35741 2.72812 0.01703 -3.11253 -3.12580 0.02783 -0.01380 3.13485 0.00801 -3.12175 3.11027 -0.04557 0.01320 3.14055 -3.11166 -0.02211 -0.01712 3.07243 3.09948 -0.05326 0.01030 3.14075 -3.10157 -0.00935 -0.01550 3.07671 0.00417 3.13459 -3.12316 0.00725 0.00366 3.12818 -3.08646 0.03806 3.13571 0.00502 -0.01811 3.13438 -3.13959 0.01872 0.01425 -3.11063 0.00477 3.13901 -3.12577 0.00847 0.00662 3.13592 -3.08673 0.04258 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00018 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00006 -0.00007 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00008 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00005 -0.00007 0.00001 0.00040 0.00005 -0.00002 0.00002 0.00001 0.00006 0.00000 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00004 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00022 -0.00011 -0.00011 -0.00004 0.00008 -0.00007 0.00000 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00004 -0.00005 0.00009 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00008 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00005 -0.00010 -0.00062 -0.00054 -0.00012 -0.00004 0.00091 0.00116 0.00041 0.00066 -0.00022 -0.00023 0.00012 0.00011 0.00009 0.00007 -0.00006 -0.00018 0.00003 -0.00005 -0.00004 -0.00012 0.00000 -0.00001 0.00008 0.00007 0.00017 0.00016 -0.00007 -0.00007 -0.00015 -0.00006 0.00010 0.00018 -0.00003 0.00000 0.00005 0.00008 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00006 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00010 -0.00013 0.00001 -0.00010 -0.00010 0.00006 -0.00002 0.00000 0.00031 0.00002 -0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00005 -0.00001 -0.00010 -0.00010 -0.00004 -0.00004 -0.00007 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00019 0.00009 0.00010 -0.00002 -0.00001 -0.00002 0.00002 -0.00007 0.00011 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00011 -0.00008 0.00019 -0.00011 0.00002 0.00009 -0.00012 0.00002 0.00010 0.00004 -0.00004 0.00000 0.00001 0.00005 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00076 -0.00101 -0.00016 -0.00040 0.00099 0.00086 0.00038 0.00026 0.00002 0.00005 -0.00014 -0.00011 0.00008 -0.00045 0.00023 -0.00009 -0.00030 -0.00022 -0.00006 0.00002 0.00017 0.00016 -0.00008 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00029 0.00005 0.00017 -0.00007 0.00015 0.00001 0.00007 -0.00007 0.00013 0.00000 0.00014 0.00001 -0.00007 0.00006 -0.00010 0.00003 -0.00007 0.00005 -0.00004 0.00008 -0.00025 0.00031 -0.00025 0.00030 -0.00036 -0.00003 -0.00012 0.00020 -0.00004 -0.00004 0.00001 -0.00009 0.00001 0.00071 0.00007 -0.00007 -0.00003 -0.00002 0.00007 -0.00003 0.00007 0.00000 0.00008 0.00001 -0.00014 -0.00016 -0.00002 -0.00002 -0.00009 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00009 0.00002 -0.00009 0.00015 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00015 -0.00013 0.00028 -0.00016 -0.00001 0.00016 -0.00017 -0.00001 0.00018 0.00006 -0.00007 0.00002 0.00000 0.00010 -0.00010 0.00000 0.00001 -0.00001 0.00007 0.00007 -0.00013 -0.00138 -0.00155 -0.00027 -0.00045 0.00190 0.00202 0.00080 0.00092 -0.00020 -0.00019 -0.00002 0.00000 0.00017 -0.00038 0.00017 -0.00027 -0.00028 -0.00027 -0.00011 -0.00010 0.00018 0.00016 0.00000 -0.00002 0.00016 0.00017 0.00004 0.00004 0.00015 -0.00001 0.00027 0.00011 0.00012 0.00002 0.00012 0.00001 0.00008 -0.00002 0.00010 0.00000 -0.00002 0.00009 -0.00004 0.00007 -0.00008 0.00002 -0.00006 0.00004 -0.00028 0.00030 -0.00028 0.00030 -0.00039 0.00006 -0.00025 0.00021 2.44783 2.44724 2.65528 2.66731 1.93274 2.77878 2.58564 2.58345 2.69980 2.69677 2.68998 2.68764 2.64684 2.07216 2.65123 2.06362 2.67359 2.67160 2.06538 2.06589 2.66172 2.07151 2.66638 2.06386 2.07051 2.07096 2.26648 2.01068 2.00602 2.16131 2.06063 2.06124 2.02563 2.05671 2.14995 2.07561 2.06813 2.16339 2.05038 2.11056 2.08538 2.08716 2.09930 2.10084 2.08189 2.08420 2.08548 2.11343 2.07841 2.12303 2.08170 2.08884 2.11516 2.07906 2.08177 2.10795 2.09341 2.07144 2.12492 2.08578 2.16361 2.02137 2.09819 2.17339 2.01903 2.09070 2.83267 -0.35566 -0.31054 2.78431 2.78336 -0.41417 -0.35662 2.72904 0.01683 -3.11271 -3.12582 0.02782 -0.01362 3.13447 0.00818 -3.12202 3.10999 -0.04584 0.01310 3.14045 -3.11148 -0.02195 -0.01712 3.07242 3.09964 -0.05309 0.01034 3.14079 -3.10142 -0.00936 -0.01524 3.07682 0.00429 3.13460 -3.12305 0.00726 0.00374 3.12816 -3.08636 0.03806 3.13569 0.00511 -0.01815 3.13445 -3.13967 0.01874 0.01418 -3.11059 0.00449 3.13931 -3.12605 0.00877 0.00623 3.13599 -3.08697 0.04279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000023 0.004130 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530809e-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 R22 R23 R24 R25 R26 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 4 4 6 7 17 10 15 16 8 9 13 14 11 18 12 19 11 12 20 21 15 22 16 23 24 25 1.2954 1.295 1.4051 1.4115 1.0228 1.4701 1.3682 1.3671 1.4287 1.4271 1.4234 1.4223 1.4006 1.0965 1.4029 1.092 1.4149 1.4138 1.093 1.0932 1.4086 1.0962 1.411 1.0922 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 7 1 1 2 15 3 3 8 3 3 13 6 6 11 6 6 12 4 4 11 8 8 10 9 9 10 7 7 15 7 7 16 5 5 13 5 5 14 3 3 3 4 4 4 5 6 6 6 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 16 16 16 7 17 17 2 10 10 16 8 9 9 13 14 14 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 15 22 22 16 23 23 13 24 24 14 25 25 129.8574 115.2029 114.9396 123.8323 118.0663 118.1013 116.0637 117.8367 123.1885 118.9223 118.5 123.9441 117.4819 120.9253 119.4844 119.5852 120.2803 120.3689 119.2844 119.4246 119.497 121.0748 119.0931 121.6408 119.2631 119.6914 121.1904 119.111 119.2734 120.7809 119.9426 118.6849 121.7429 119.5123 123.9653 115.8153 120.2181 124.5224 115.6782 119.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 17 17 6 6 17 17 1 1 2 2 16 16 15 15 3 3 9 9 3 3 8 8 3 3 14 14 3 3 13 13 6 6 18 18 6 6 19 19 4 4 12 12 4 4 11 11 7 7 22 22 7 7 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 15 15 16 16 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 9 8 9 13 14 13 14 11 12 11 12 13 24 14 25 11 18 11 18 12 19 12 19 15 22 15 22 16 23 16 23 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 5 24 5 24 5 25 5 162.3795 -20.289 -17.7769 159.5546 159.3657 -23.8461 -20.4783 156.3099 0.9758 -178.3346 -179.0953 1.5943 -0.7905 179.6138 0.4588 -178.8632 178.2053 -2.6109 0.7566 179.9404 -178.285 -1.2666 -0.9809 176.0375 177.5872 -3.0515 0.5903 179.9517 -177.7068 -0.5357 -0.8884 176.2827 0.2389 179.5986 -178.9442 0.4156 0.2097 179.2315 -176.8409 2.1809 179.663 0.2878 -1.0378 179.587 -179.885 1.0728 0.8163 -178.2259 0.2732 179.8521 -179.0936 0.4853 0.3792 179.675 -176.8563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162789 0.000000 6.315003 6.337415 0.000000 1.222006 1.221837 5.664217 0.000000 9.948456 9.278105 4.235427 9.022137 0.000000 4.948717 4.947895 1.405777 4.259777 5.230310 0.000000 7.438292 7.144421 1.423191 6.649713 2.813574 2.528076 0.000000 4.120480 4.721480 2.413604 3.755580 6.533984 1.420974 3.758716 0.000000 4.723611 4.124041 2.475251 3.758256 5.297926 1.414338 3.041705 2.455018 0.000000 2.304587 2.304760 4.198058 1.466289 7.662740 2.793511 5.206482 2.417908 2.420132 0.000000 2.735999 3.575182 3.687348 2.485843 7.630228 2.428749 4.939644 1.385600 2.817205 1.408772 0.000000 3.574527 2.737521 3.728114 2.485737 6.607824 2.424153 4.421310 2.813943 1.387611 1.407355 2.445923 0.000000 8.662534 8.419351 2.428349 7.908425 2.427535 3.723712 1.411334 4.830890 4.309401 6.456714 6.094219 5.692202 0.000000 7.598612 7.001635 2.482682 6.690522 2.429046 3.083403 1.405570 4.397334 3.078956 5.343332 5.363006 4.352796 2.431066 0.000000 9.811865 9.366987 3.703103 8.975000 1.360463 4.908733 2.413330 6.111935 5.256375 7.551522 7.326522 6.633405 1.400301 2.762628 0.000000 8.928267 8.172620 3.738442 7.970121 1.358260 4.463923 2.410150 5.791404 4.349186 6.666721 6.757904 5.577420 2.760251 1.402817 2.328690 0.000000 6.661452 6.965617 1.022942 6.166767 4.746596 2.082354 2.086898 2.566555 3.354822 4.725453 3.941214 4.493003 2.602520 3.326785 3.974971 4.464075 0.000000 4.780531 5.680351 2.636139 4.628144 6.823505 2.185045 4.034438 1.088564 3.444026 3.404471 2.144066 3.902506 4.906892 4.871392 6.247362 6.222804 2.360875 0.000000 5.682308 4.783068 2.741127 4.630262 4.556634 2.181992 2.774194 3.447184 1.090399 3.406657 3.907054 2.146228 3.956114 2.528819 4.673916 3.600634 3.722810 4.352607 0.000000 2.422177 3.902520 4.576059 2.690326 8.628623 3.432268 5.894910 2.164220 3.914166 2.168344 1.097231 3.433245 6.991627 6.378167 8.267511 7.779459 4.656118 2.487007 5.003909 0.000000 3.903386 2.425142 4.633647 2.691312 6.978908 3.426290 5.115164 3.911049 2.164394 2.167508 3.433784 1.097401 6.362796 4.830454 7.157008 5.897223 5.468369 4.999592 2.485609 4.327588 0.000000 8.837784 8.792454 2.666655 8.183737 3.399042 3.997161 2.185221 4.891460 4.788522 6.731296 6.204076 6.124467 1.086096 3.426991 2.161064 3.845681 2.447819 4.787492 4.595582 7.006802 6.879713 0.000000 6.881023 6.203597 2.758368 5.948636 3.400909 2.872462 2.182216 4.100019 2.611317 4.687926 4.857296 3.693332 3.429617 1.087937 3.849370 2.164319 3.695607 4.720019 2.177213 5.872818 4.112234 4.348788 0.000000 10.783982 10.376254 4.603023 9.969082 2.088353 5.864859 3.421585 7.009543 6.266528 8.539026 8.260202 7.643383 2.179148 3.859653 1.097811 3.303576 4.714828 7.055942 5.685801 9.169860 8.167635 2.511652 4.945736 0.000000 9.306982 8.375316 4.652796 8.299167 2.087571 5.188446 3.416969 6.502415 4.864355 7.097460 7.339523 5.943638 3.857629 2.179663 3.304852 1.098104 5.441192 7.015109 4.053313 8.368621 6.104339 4.942524 2.511484 4.170727 0.000000 1.8485672 0.2133475 0.1957317 -9.98995 -9.98838 -9.96495 -9.95263 -9.95247 -9.94079 -9.94046 -9.93756 -9.93474 -9.93369 -9.93196 -1.16595 -0.99479 -0.91152 -0.87921 -0.82204 -0.76305 -0.73059 -0.71859 -0.71509 -0.65017 -0.60976 -0.59201 -0.57795 -0.55235 -0.51964 -0.51598 -0.49723 -0.48896 -0.45729 -0.45148 -0.44851 -0.42890 -0.42636 -0.41440 -0.41048 -0.40762 -0.39029 -0.38439 -0.37028 -0.34624 -0.33770 -0.32420 -0.27514 -0.27210 -0.26284 -0.26081 -0.25559 -0.23632 -0.21279 -0.20962 -0.11787 -0.07230 -0.06873 -0.06589 -0.03012 0.02786 0.06363 0.07025 0.07852 0.08358 0.11434 0.11856 0.12289 0.12928 0.13481 0.14276 0.14695 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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 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 -18.78941 -18.78940 -14.21563 -14.06576 -14.00625 -9.98995 -9.98838 -9.96495 -9.95263 -9.95247 -9.94079 -9.94046 -9.93756 -9.93474 -9.93369 -9.93196 -1.16595 -0.99479 -0.91152 -0.87921 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8.323936 7.824569 2.176703 3.864096 1.095669 3.299509 4.677385 6.996771 5.905610 9.203635 8.399388 2.507168 4.952971 0.000000 9.545743 8.590114 4.665762 8.477953 2.090093 5.251935 3.434301 6.575114 4.982666 7.251604 7.466820 6.106228 3.852078 2.174516 3.298873 1.095895 5.453374 7.053498 4.186856 8.489842 6.303109 4.946894 2.493864 4.173180 0.000000 1.8705674 0.2052123 0.1884123 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6555 NPrTT= 34293 LenC2= 5747 LenP2D= 19475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.06D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.921563549688 -737.947419635003 -0.025856085315 -731.364041661448 6.583377973555 -737.883729573638 -6.519687912190 -736.044160268060 1.839569305578 -738.202897521297 -2.158737253237 -738.226978115440 -0.024080594143 -738.237951505276 -0.010973389836 -738.239260732249 -0.001309226973 -738.239470913171 -0.000210180923 -738.239713600520 -0.000242687348 -738.239760046954 -0.000046446434 -738.239783145861 -0.000023098907 -738.239785247033 -0.000002101172 -738.239872799717 -0.000087552684 -738.239872974211 -0.000000174493 -738.239873021222 -0.000000047011 -738.239873097710 -0.000000076488 -738.239873136897 -0.000000039187 -738.239873140247 -0.000000003350 -738.239873140403 -0.000000000156 -738.239873140459 -0.000000000056 -738.239873140466 -0.000000000007 -738.239873140 23 7.355785695414e+02 -3.667492889719e+03 1.220594422377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50844831e+00 1.48872411e+00 -4.46927842e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.066191343 0.068483616 0.022493994 -0.017050342 -0.093843551 -0.021969062 0.004263586 -0.008738589 0.000105651 0.067243267 0.020529066 -0.000312744 0.011826818 -0.006606668 -0.000624639 0.011047186 0.012694245 0.001730033 -0.014397512 0.017796117 -0.002652552 0.004710833 -0.001749958 -0.000618167 0.007701547 -0.002709948 -0.001098721 0.011305590 0.003348248 0.000366415 -0.016507838 0.004589054 0.001462296 -0.011311667 -0.011105154 -0.001965357 0.003619052 -0.000886318 -0.000029715 -0.001743631 -0.007533711 0.003582881 0.005744371 0.000042917 -0.000301459 0.001566596 -0.003354940 0.001075027 -0.000916768 -0.001390840 -0.000630318 0.002455495 0.004144565 0.001261392 0.000149409 -0.000009073 -0.001024901 0.001056377 -0.002342972 -0.000642342 -0.000198136 0.002668961 0.000317149 -0.001130883 0.005472509 -0.002874431 -0.001497333 -0.000835902 0.002201500 -0.001313683 -0.000265783 0.000445410 -0.000430990 0.001604110 -0.000297342 0.093843551 0.018693863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.254897165868 -738.254913819242 -0.000016653374 -738.254913587631 0.000000231612 -738.254913888230 -0.000000300599 -738.254913906944 -0.000000018714 -738.254913948172 -0.000000041227 -738.254913949276 -0.000000001104 -738.254913949291 -0.000000000015 -738.254913949299 -0.000000000008 -738.254913949312 -0.000000000013 -738.254913949 10 7.348448618004e+02 -3.640879311320e+03 1.207762404771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 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 -18.793728 -18.793704 -14.205647 -14.073751 -14.009865 -9.997248 -9.994047 -9.975499 -9.954467 -9.953847 -9.947385 -9.946590 -9.945221 -9.942327 -9.937626 -9.935550 -1.101926 -0.946375 -0.917382 -0.876715 -0.821515 -0.764079 -0.729592 -0.718376 -0.712696 -0.654190 -0.611739 -0.593245 -0.582002 -0.555109 -0.522042 -0.518815 -0.488011 -0.463694 -0.457379 -0.452487 -0.446712 -0.430013 -0.424606 -0.415446 -0.412510 -0.405953 -0.393569 -0.387850 -0.368534 -0.344061 -0.342190 -0.327521 -0.276236 -0.269192 -0.260104 -0.259619 -0.252342 -0.233137 -0.217155 -0.214532 -0.134290 -0.076932 -0.073788 -0.069506 -0.037105 0.023915 0.053299 0.064852 0.074807 0.075434 0.090886 0.114543 0.117605 0.123363 0.130536 0.139741 0.143369 0.145573 0.147176 0.160826 0.178834 0.189748 0.198767 0.212435 0.214545 0.236529 0.243645 0.255515 0.256277 0.264261 0.281166 0.286533 0.299830 0.302143 0.308031 0.312810 0.315213 0.327003 0.331124 0.336805 0.341144 0.347043 0.350916 0.360633 0.368429 0.377104 0.383416 0.392406 0.403268 0.407479 0.413661 0.423903 0.429386 0.446767 0.456670 0.478910 0.482232 0.496266 0.516735 0.535192 0.554226 0.563240 0.570351 0.581962 0.583287 0.594460 0.610079 0.618303 0.626518 0.631891 0.650473 0.656461 0.678118 0.684031 0.697033 0.737922 0.798202 0.811911 0.834095 0.856803 0.865088 0.884801 0.890807 0.895582 0.911261 0.922320 0.940059 0.943495 0.966771 0.999048 1.018422 1.036205 1.102996 1.119445 1.154888 1.177858 1.231765 1.270186 1.306205 1.336648 1.362566 1.440343 1.471286 1.485596 1.544581 1.746892 22.241416 22.304108 22.494385 22.510675 22.525011 22.538266 22.587689 22.637224 22.675337 22.688537 22.738149 31.349463 31.487294 31.509253 41.454105 41.560409 29.116649 29.117343 22.046892 22.045101 22.046713 15.957116 15.957528 15.954509 15.955809 15.955606 15.954412 15.954346 15.954549 15.954386 15.954037 15.953965 2.487625 2.813637 1.859775 1.841052 1.614166 1.802414 1.824481 1.660071 1.662696 1.941333 1.479482 1.725303 1.669503 1.657201 1.320599 1.364352 2.369865 1.681547 1.595981 1.468106 1.654638 1.428731 1.913572 1.210454 1.520749 1.250173 1.229784 1.630449 1.084101 1.399892 1.404137 1.357769 1.352902 1.435464 1.611184 1.729939 2.376455 2.578157 1.816565 1.719167 2.408378 1.658569 1.522790 1.419442 1.921274 1.337455 2.069743 1.869795 1.729429 1.569518 2.335748 1.461507 1.576383 1.537477 1.391920 1.635079 1.437075 1.741142 1.593469 2.217945 1.548433 1.273661 1.905214 1.667202 1.622373 1.720318 1.680818 1.342516 1.863302 0.862950 1.333077 1.834929 1.505044 1.627176 1.815829 1.501178 1.495882 1.723608 1.520378 1.636996 1.673643 1.475890 1.925554 1.719080 2.490376 1.712394 1.779744 2.015747 2.310469 2.424195 2.282514 1.870924 1.956710 2.012988 1.795277 2.017762 2.041541 2.337671 2.101092 2.628085 2.332685 2.490339 2.866178 2.234885 3.010193 2.328620 2.646457 2.300072 2.329554 1.982730 2.288133 2.089432 2.527206 2.536744 2.319722 2.311022 2.815847 2.325861 2.602994 2.540087 2.537320 2.582291 2.729918 2.778390 2.796644 2.684328 2.809359 2.831982 2.792285 2.954742 3.028456 2.953481 2.781208 2.732162 2.517831 2.569826 2.661282 3.118429 2.690854 2.754896 3.954963 3.026889 3.606217 3.935991 4.859914 5.364208 57.409752 57.408789 57.406493 57.411213 57.399873 57.405993 57.392231 57.396971 57.396238 57.387460 57.383066 80.066766 80.069843 80.070410 105.851992 105.838657 7.348448618004D+02 PT1736.500S 2018-04-15T15:46:52.000+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 22 23 24 25 O O N N N C C C C C C C C C C C H H H H H H H H H -0.197906 -0.195956 -0.506398 0.033771 -0.005872 0.502792 0.468374 -0.429626 -0.358910 0.347880 -0.347589 -0.379147 -0.375192 -0.330748 -0.310157 -0.334160 0.309794 0.243341 0.284453 0.284184 0.284725 0.242556 0.278342 0.245375 0.246075 0.00000 -9.99725 -9.99405 -9.97550 -9.95447 -9.95385 -9.94738 -9.94659 -9.94522 -9.94233 -9.93763 -9.93555 -1.10193 -0.94637 -0.91738 -0.87671 -0.82151 -0.76408 -0.72959 -0.71838 -0.71270 -0.65419 -0.61174 -0.59325 -0.58200 -0.55511 -0.52204 -0.51882 -0.48801 -0.46369 -0.45738 -0.45249 -0.44671 -0.43001 -0.42461 -0.41545 -0.41251 -0.40595 -0.39357 -0.38785 -0.36853 -0.34406 -0.34219 -0.32752 -0.27624 -0.26919 -0.26010 -0.25962 -0.25234 -0.23314 -0.21715 -0.21453 -0.13429 -0.07693 -0.07379 -0.06951 -0.03711 0.02392 0.05330 0.06485 0.07481 0.07543 0.09089 0.11454 0.11760 0.12336 0.13054 0.13974 0.14337 0.14557 0.14718 0.16083 0.17883 0.18975 0.19877 0.21244 0.21455 0.23653 0.24365 0.25551 0.25628 0.26426 0.28117 0.28653 0.29983 0.30214 0.30803 0.31281 0.31521 0.32700 0.33112 0.33680 0.34114 0.34704 0.35092 0.36063 0.36843 0.37710 0.38342 0.39241 0.40327 0.40748 0.41366 0.42390 0.42939 0.44677 0.45667 0.47891 0.48223 0.49627 0.51674 0.53519 0.55423 0.56324 0.57035 0.58196 0.58329 0.59446 0.61008 0.61830 0.62652 0.63189 0.65047 0.65646 0.67812 0.68403 0.69703 0.73792 0.79820 0.81191 0.83410 0.85680 0.86509 0.88480 0.89081 0.89558 0.91126 0.92232 0.94006 0.94350 0.96677 0.99905 1.01842 1.03621 1.10300 1.11944 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13276 0.85884 0.99013 0.93048 1.14446 1.10032 1.04187 0.33593 0.31635 0.37011 1.13276 0.85884 0.99030 0.93014 1.34651 0.89467 1.04547 0.44438 0.20463 0.37172 1.15906 0.83120 0.81431 0.76390 0.95798 0.98439 1.19099 0.10872 0.19658 0.48237 1.15966 0.83048 0.89340 0.64598 0.99982 0.94678 0.96412 0.16805 0.06890 0.30283 1.15982 0.83030 0.89537 0.74754 1.10365 0.95647 0.84824 0.21212 0.04917 0.21052 1.17442 0.81409 0.76985 0.32299 0.83433 0.93688 0.79032 -0.07871 -0.20299 0.14690 1.17442 0.81418 0.77051 0.28138 0.84998 0.89885 0.81701 -0.08854 -0.08676 0.10511 1.17433 0.81411 0.74606 0.56560 0.91128 0.91982 0.80085 0.08293 0.15699 0.24652 1.17432 0.81410 0.74853 0.54617 0.93380 0.90406 0.79768 0.10574 0.08391 0.24255 1.17435 0.81405 0.76492 0.35624 0.78709 0.93259 0.86742 -0.07805 -0.20777 0.20282 1.17439 0.81405 0.75699 0.55342 0.94581 0.91692 0.74855 0.12127 0.10615 0.20690 1.17439 0.81402 0.75575 0.57095 0.91551 0.94744 0.74774 0.08583 0.15153 0.20671 1.17433 0.81411 0.74756 0.55072 0.90593 0.91184 0.81683 -0.00115 0.21426 0.23535 1.17432 0.81410 0.75010 0.53239 0.93810 0.88703 0.81224 0.11825 0.06802 0.22197 1.17445 0.81418 0.77112 0.48336 0.94852 0.85213 0.77544 0.16086 0.12775 0.19897 1.17445 0.81415 0.76909 0.50622 0.87495 0.92064 0.78022 0.13099 0.16002 0.19979 0.49563 0.19366 0.51349 0.24806 0.51380 0.21032 0.50631 0.20499 0.50628 0.20560 0.51248 0.25587 0.51316 0.22231 0.51574 0.23874 0.51568 0.23940 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 O O N N N C C C C C C C C C C C H H H H H H H H H -0.221230 -0.219411 -0.489491 0.019977 -0.013188 0.491932 0.463854 -0.418493 -0.350849 0.386345 -0.344472 -0.369878 -0.369777 -0.316512 -0.306771 -0.330515 0.310713 0.238445 0.275886 0.288693 0.288125 0.231648 0.264525 0.245526 0.244918 0.00000 1.63388724e+00 1.46324991e+00 -1.33487042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1529 3.7192 -0.3393 5.5852 -141.1153 -81.8672 -93.6612 3.6988 -2.2280 -2.3243 -35.5674 23.6807 11.8867 3.6988 -2.2280 -2.3243 93.2949 18.9496 0.4758 15.2198 77.3995 -20.0351 -7.3070 -4.0790 3.1905 -11.9761 -7787.9164 -648.9741 -175.3740 204.9226 -51.4737 -11.9651 5.1478 29.5060 9.8830 -1183.5833 -1029.2168 -146.1261 -52.2212 5.8534 8.9785 0 -738.2549139 4.364E-9 5.433E-5 -26.4434883,17.606042,8.8374462,2.7499521,-1.6564292,-1.7280664 C01 [X(C11H9N3O2)] 1.6338872 1.4632499 -0.133487 @ 0.000004916 -0.000013207 0.000003289 -0.000004255 0.000010033 0.000012433 0.000012657 -0.000016955 -0.000036637 -0.000174476 -0.000038368 -0.000011410 -0.000010339 -0.000026603 0.000016621 -0.000019656 0.000016658 0.000024306 -0.000024723 0.000002649 0.000024766 0.000035810 -0.000026297 -0.000006985 0.000020026 0.000029326 -0.000000129 0.000360677 0.000095368 -0.000003074 -0.000119632 -0.000032128 -0.000004671 -0.000123025 -0.000031302 0.000010121 0.000039389 -0.000013126 0.000011715 -0.000003127 -0.000001120 -0.000019329 -0.000040361 0.000014035 -0.000045832 0.000023144 0.000034056 0.000022507 0.000003525 0.000005121 -0.000007722 0.000001040 -0.000000995 -0.000001287 0.000000892 -0.000003565 0.000004589 0.000013325 0.000005743 -0.000002895 0.000013157 0.000001527 0.000003411 -0.000005800 -0.000007783 -0.000003704 0.000005773 -0.000001369 0.000000529 0.000002620 0.000006629 0.000010540 -0.000011557 -0.000008326 -0.000001153 206.13659999999993 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287212 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19927.inp" -scrdir="/scratch/" chk=000287212-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 000287212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000056 0.007982 0.002489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.358112e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 960.0171199554 178 420 178 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285409 0.000000 6.397489 6.420082 0.000000 1.295358 1.295046 5.696409 0.000000 10.183740 9.532818 4.280749 9.217518 0.000000 5.035146 5.032953 1.405107 4.292907 5.326577 0.000000 7.560090 7.275151 1.411527 6.726489 2.871006 2.551254 0.000000 4.176092 4.799739 2.426987 3.770080 6.613091 1.428691 3.773754 0.000000 4.807947 4.180304 2.491212 3.776889 5.478701 1.427076 3.118732 2.459629 0.000000 2.372981 2.373152 4.226449 1.470091 7.839027 2.822823 5.275977 2.427077 2.435592 0.000000 2.776159 3.652505 3.719884 2.491339 7.761731 2.461627 4.989891 1.400607 2.839104 1.414879 0.000000 3.652021 2.777837 3.758928 2.491360 6.818345 2.454339 4.511690 2.825771 1.402928 1.413834 2.462895 0.000000 8.798218 8.594648 2.436395 8.014797 2.451437 3.768452 1.423438 4.847618 4.432898 6.553935 6.151213 5.828534 0.000000 7.788745 7.166383 2.501435 6.820198 2.458925 3.142605 1.422253 4.466637 3.174002 5.462001 5.472230 4.474709 2.432581 0.000000 9.989095 9.586591 3.722133 9.123556 1.368223 4.973240 2.443571 6.147033 5.413110 7.685150 7.409609 6.811481 1.408566 2.768746 0.000000 9.153841 8.389917 3.760129 8.142910 1.367141 4.536917 2.437224 5.864188 4.486706 6.820533 6.881894 5.749167 2.756555 1.410962 2.320525 0.000000 6.701292 7.022738 1.022756 6.165994 4.768844 2.060156 2.062984 2.552390 3.350762 4.722042 3.940172 4.497185 2.571334 3.348081 3.959354 4.477336 0.000000 4.833612 5.770959 2.640733 4.652154 6.847665 2.187623 4.016427 1.096539 3.453093 3.422287 2.163475 3.922277 4.868155 4.915991 6.220145 6.255731 2.341301 0.000000 5.768370 4.825652 2.758329 4.647761 4.783315 2.191983 2.877105 3.454230 1.092019 3.421639 3.929934 2.158582 4.123754 2.628781 4.884547 3.766103 3.726718 4.363123 0.000000 2.432475 3.977081 4.607542 2.691307 8.741284 3.461645 5.934225 2.182286 3.931730 2.169859 1.092963 3.444007 7.027869 6.482351 8.326674 7.892924 4.656574 2.515462 5.022374 0.000000 3.974875 2.432491 4.664157 2.689255 7.231818 3.453574 5.220909 3.918515 2.179897 2.167490 3.443196 1.093233 6.527457 4.964583 7.376510 6.101873 5.472181 5.015042 2.503569 4.329733 0.000000 8.944647 8.960485 2.675294 8.273043 3.427034 4.034740 2.196555 4.889567 4.908372 6.813517 6.238933 6.253389 1.096190 3.439343 2.174182 3.851802 2.397326 4.721035 4.760933 7.016190 7.037534 0.000000 7.093522 6.350492 2.795549 6.083361 3.424761 2.944132 2.202284 4.205237 2.672007 4.813681 4.997644 3.791592 3.440990 1.092159 3.858334 2.168374 3.750163 4.817621 2.190322 6.017563 4.202786 4.373410 0.000000 10.946229 10.601612 4.609534 10.112504 2.092408 5.917916 3.441485 7.023266 6.424550 8.665500 8.323936 7.824569 2.176703 3.864096 1.095669 3.299509 4.677386 6.996771 5.905609 9.203635 8.399389 2.507168 4.952971 0.000000 9.545743 8.590114 4.665762 8.477953 2.090093 5.251936 3.434301 6.575113 4.982666 7.251604 7.466820 6.106228 3.852077 2.174516 3.298872 1.095895 5.453374 7.053497 4.186855 8.489842 6.303109 4.946894 2.493864 4.173180 0.000000 C11H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.13659999999993 AuxInfo=1/0/N:8,9,11,12,13,14,15,16,6,7,10,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,15.1,16.1/rA:25O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;;s3;s3;s6;s6;s4;s8s10;s9s10;s7;s7;s5s13;s5s14;s3;s8;s9;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8705674 0.2052123 0.1884123 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= 6555 NPrTT= 34293 LenC2= 5747 LenP2D= 19475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.06D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.920500493247 -737.923337031760 -0.002836538513 -731.207179934284 6.716157097477 -737.793045089019 -6.585865154736 -736.052820949925 1.740224139094 -738.224374469714 -2.171553519789 -738.240810750709 -0.016436280995 -738.248951435445 -0.008140684736 -738.252294151530 -0.003342716085 -738.254379169680 -0.002085018149 -738.254679643591 -0.000300473911 -738.254767344810 -0.000087701220 -738.254819276562 -0.000051931752 -738.254825923379 -0.000006646817 -738.254828059093 -0.000002135714 -738.254905812295 -0.000077753202 -738.254905907883 -0.000000095587 -738.254906021689 -0.000000113806 -738.254906101540 -0.000000079851 -738.254906114054 -0.000000012514 -738.254906121868 -0.000000007814 -738.254906122228 -0.000000000360 -738.254906122305 -0.000000000077 -738.254906122304 0.000000000001 -738.254906122 24 7.348448853172e+02 -3.640879326489e+03 1.207762415094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 1.39D+03 2.83D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 4.62D+02 4.53D+00. 75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.62D+00 1.24D-01. 75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 2.53D-03 6.45D-03. 64 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 4.89D-07 7.34D-05. 16 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 4.37D-11 9.36D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 1.28D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.668 2.629 145.538 -7.778 -0.126 67.161 656.634 9.986 370.810 -25.004 13.234 113.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.500S 2018-04-15T15:52:10.000+02:00 -18.79373 -18.79371 -14.20565 -14.07375 -14.00986 -9.99725 -9.99404 -9.97550 -9.95446 -9.95385 -9.94738 -9.94659 -9.94522 -9.94233 -9.93762 -9.93555 -1.10193 -0.94637 -0.91738 -0.87672 -0.82151 -0.76408 -0.72959 -0.71838 -0.71269 -0.65419 -0.61174 -0.59324 -0.58200 -0.55511 -0.52204 -0.51882 -0.48801 -0.46369 -0.45738 -0.45249 -0.44671 -0.43001 -0.42461 -0.41545 -0.41251 -0.40595 -0.39357 -0.38785 -0.36853 -0.34406 -0.34219 -0.32752 -0.27624 -0.26919 -0.26010 -0.25962 -0.25234 -0.23314 -0.21715 -0.21453 -0.13429 -0.07693 -0.07379 -0.06951 -0.03711 0.02391 0.05330 0.06485 0.07481 0.07543 0.09088 0.11454 0.11760 0.12336 0.13054 0.13974 0.14337 0.14557 0.14717 0.16082 0.17883 0.18975 0.19877 0.21243 0.21454 0.23652 0.24364 0.25552 0.25628 0.26426 0.28116 0.28654 0.29983 0.30215 0.30803 0.31281 0.31520 0.32700 0.33112 0.33680 0.34114 0.34704 0.35093 0.36064 0.36844 0.37711 0.38342 0.39240 0.40327 0.40748 0.41366 0.42389 0.42939 0.44676 0.45666 0.47891 0.48223 0.49627 0.51673 0.53519 0.55423 0.56324 0.57035 0.58196 0.58329 0.59446 0.61009 0.61832 0.62652 0.63194 0.65048 0.65645 0.67812 0.68403 0.69704 0.73791 0.79820 0.81191 0.83410 0.85681 0.86508 0.88480 0.89080 0.89557 0.91126 0.92232 0.94005 0.94349 0.96678 0.99906 1.01844 1.03619 1.10300 1.11944 1.15488 1.17785 1.23175 1.27018 1.30620 1.33664 1.36257 1.44035 1.47129 1.48559 1.54458 1.74690 22.24142 22.30411 22.49439 22.51068 22.52501 22.53827 22.58769 22.63723 22.67534 22.68854 22.73815 31.34946 31.48729 31.50925 41.45411 41.56041 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 O O N N N C C C C C C C C C C C H H H H H H H H H -0.221229 -0.219417 -0.489488 0.019979 -0.013210 0.491921 0.463877 -0.418540 -0.350819 0.386342 -0.344474 -0.369870 -0.369806 -0.316566 -0.306739 -0.330521 0.310714 0.238464 0.275890 0.288694 0.288129 0.231667 0.264543 0.245532 0.244926 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 O O N N N C C C C C C C C C C C -0.221229 -0.219417 -0.178773 0.019979 -0.013210 0.491921 0.463877 -0.180076 -0.074930 0.386342 -0.055780 -0.081741 -0.138139 -0.052023 -0.061207 -0.085595 0.00000 1.63632830e+00 1.46531870e+00 -6.06367769e-02 3.16667963e+02 2.62947708e+00 1.45538487e+02 -7.77825648e+00 -1.26270208e-01 6.71608268e+01 -9.5403 -3.4811 -0.0008 -0.0002 0.0002 9.8254 38.6642 43.3797 66.5563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5996 43.3553 66.5511 91.1565 134.1417 185.6545 232.8459 264.3516 283.6770 339.4237 374.3686 418.6776 426.6800 488.0687 505.5255 514.2803 575.6170 592.1644 626.6794 647.6756 662.0823 670.5277 728.2953 733.0293 769.9356 805.1339 823.4862 829.9493 849.0181 868.6155 879.5088 952.3618 957.8041 967.1892 980.7243 993.4889 996.0747 1054.5353 1091.4043 1099.4672 1122.0343 1181.4810 1222.5828 1227.9759 1238.9361 1263.3097 1305.4412 1330.4373 1340.8346 1353.6268 1384.9775 1414.8270 1441.1209 1468.4842 1486.1771 1510.8330 1572.8299 1580.5832 1597.7538 1620.0130 3126.9411 3130.7233 3136.5226 3150.9210 3170.8547 3180.7973 3183.8064 3190.9858 3526.1144 7.2570 4.7853 8.6361 5.3190 6.0614 7.5144 7.1678 6.3342 5.7422 4.2496 2.5930 3.0626 7.3333 2.7745 4.5480 3.0264 1.5662 6.1469 7.2074 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