Gaussian 09 GINC-KIMIK2152 CBGUSER 000151524 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18329.inp" -scrdir="/scratch/" chk=000151524.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 4 4 7 8 17 9 6 7 9 8 11 10 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2559 1.256 1.3748 1.3749 1.0107 1.4178 1.4312 1.3951 1.4108 1.395 1.4108 1.3996 1.3996 1.3994 1.3974 1.085 1.3994 1.0741 1.3974 1.085 1.3928 1.0876 1.0871 1.3927 1.0875 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 1 1 2 6 6 7 5 5 8 3 3 5 3 3 6 4 4 5 7 7 14 6 6 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 3 3 3 4 4 4 5 5 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 8 17 17 2 9 9 7 9 9 8 11 11 5 10 10 6 12 12 5 13 13 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 110.8358 124.5854 124.5787 121.8422 119.0792 119.0786 107.3627 134.08 118.5574 107.3662 134.0707 118.5631 107.2174 130.0404 122.7423 107.218 130.0386 122.7434 120.4705 120.1692 119.3604 117.6296 121.4271 120.9432 119.3495 133.984 106.6665 117.6295 121.4291 120.9414 120.7284 121.5566 117.715 120.982 119.395 119.623 120.7383 119.9261 119.3355 120.9761 119.4262 119.5976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 8 8 17 17 7 7 17 17 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 3 3 6 6 4 4 5 5 7 7 18 18 6 6 19 19 8 8 20 20 9 9 21 21 11 11 23 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 5 10 5 10 6 12 6 12 5 13 5 13 8 11 8 11 3 10 3 10 4 13 4 13 3 12 3 12 15 19 15 19 14 18 14 18 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 24 -0.0043 179.9893 -179.9905 0.0031 0.0043 -179.9893 179.9905 -0.0031 179.9684 -0.0127 -0.0406 179.9784 0.0 179.9957 -179.9957 0.0 0.0026 -179.9916 179.999 0.0049 0.0094 179.9906 -179.9859 -0.0047 -0.0026 179.9916 -179.999 -0.0049 -179.9812 0.0 0.0141 179.9953 -179.9881 -0.0005 0.0046 179.9922 179.9835 0.0005 -0.0092 -179.9922 179.9764 -0.0068 -0.0049 -179.9881 -0.0144 179.9975 179.9979 0.0098 -0.0094 179.9881 -179.9953 0.0022 0.0142 -179.9855 179.9973 -0.0024 0.0148 -179.9971 179.9986 -0.0133 -0.0051 179.9946 179.9974 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5878 LenP2D= 20426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01457 0.01846 0.01867 0.01928 0.01975 0.02016 0.02024 0.02028 0.02043 0.02079 0.02097 0.02100 0.02108 0.02108 0.02135 0.02135 0.02140 0.02142 0.02158 0.02159 0.09655 0.11229 0.15160 0.16000 0.16000 0.16001 0.16005 0.16010 0.16031 0.21623 0.22134 0.22621 0.23102 0.23330 0.24062 0.24671 0.24941 0.25650 0.31114 0.34171 0.35038 0.35148 0.35188 0.35325 0.35405 0.35546 0.36681 0.37081 0.39900 0.40916 0.41283 0.42036 0.44487 0.45127 0.45422 0.45529 0.45644 0.45864 0.46266 0.46742 0.47544 0.49360 0.51853 0.71992 0.75201 0.81088 RFO step: Lambda=-1.10640897D-06. 1 2 0.00036400 0.00000029 0.00000181 0.00000179 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 A41 A42 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 D57 D58 D59 D60 D61 D62 D63 D64 2.44617 2.44070 2.63759 2.64387 1.92236 2.79464 2.77703 2.74314 2.70345 2.73112 2.69061 2.65939 2.66403 2.67529 2.66395 2.06954 2.66000 2.05591 2.66148 2.06974 2.66517 2.06387 2.06768 2.68801 2.06918 2.07035 1.91366 2.18184 2.18769 2.14080 2.06859 2.07379 1.85277 2.42526 2.00515 1.85911 2.37344 2.05063 1.89983 2.21525 2.16811 1.89942 2.23275 2.15102 2.14976 2.01136 2.12207 2.06157 2.11063 2.11099 2.08663 2.09166 2.10489 2.05122 2.11722 2.11474 2.10938 2.05811 2.11569 2.10009 2.09603 2.08706 2.12054 2.07930 2.08334 2.10632 2.08727 2.08959 -0.00002 3.14157 -3.14155 0.00004 0.00002 -3.14157 3.14155 -0.00004 3.14112 -0.00049 -0.00029 3.14129 0.00000 3.14157 -3.14154 0.00004 0.00001 -3.14157 3.14156 -0.00002 -0.00008 3.14153 3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00000 -3.14156 0.00005 0.00001 -3.14157 -3.14156 0.00002 0.00003 -3.14158 3.14157 -0.00001 -0.00001 3.14158 -3.14156 0.00003 0.00002 -3.14158 -0.00001 3.14159 -3.14159 0.00001 -0.00002 3.14159 3.14156 -0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 3.14159 0.00000 -0.00044 -0.00008 0.00007 0.00003 0.00001 0.00003 0.00006 0.00013 0.00012 -0.00009 -0.00001 0.00005 0.00020 0.00001 0.00009 0.00002 0.00013 0.00001 -0.00008 0.00002 0.00005 0.00004 0.00002 0.00025 0.00002 0.00003 0.00005 -0.00004 0.00000 0.00011 0.00001 -0.00013 0.00000 -0.00004 0.00005 0.00003 -0.00013 0.00010 -0.00008 0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00012 -0.00008 -0.00004 0.00004 0.00001 -0.00007 0.00025 -0.00018 0.00000 0.00001 -0.00001 0.00006 0.00003 -0.00009 0.00003 -0.00004 0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00000 0.00000 0.00001 -0.00027 0.00003 0.00007 0.00016 -0.00004 0.00008 0.00010 0.00014 0.00001 0.00007 0.00001 0.00016 0.00010 -0.00007 0.00001 0.00006 0.00007 0.00001 0.00019 -0.00001 0.00004 0.00004 -0.00007 0.00002 0.00098 -0.00059 -0.00036 0.00002 -0.00008 0.00006 -0.00001 -0.00015 0.00016 -0.00006 0.00009 -0.00004 0.00001 0.00002 -0.00003 0.00013 -0.00006 -0.00007 -0.00003 0.00004 -0.00001 -0.00019 0.00085 -0.00066 -0.00001 0.00006 -0.00005 0.00003 0.00014 -0.00017 0.00004 -0.00009 0.00005 0.00006 0.00004 -0.00010 0.00001 -0.00010 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00063 -0.00022 0.00008 -0.00009 0.00000 0.00021 0.00020 0.00027 0.00030 -0.00032 -0.00004 0.00002 0.00033 0.00001 0.00007 0.00004 0.00019 -0.00012 -0.00019 0.00003 -0.00002 0.00005 0.00005 0.00037 0.00004 0.00006 0.00020 -0.00019 0.00000 -0.00049 0.00059 -0.00010 -0.00009 -0.00004 0.00013 0.00014 -0.00031 0.00017 -0.00020 0.00013 0.00007 -0.00004 0.00002 0.00002 0.00002 0.00039 -0.00041 -0.00017 0.00017 0.00000 -0.00015 0.00131 -0.00116 0.00000 0.00004 -0.00004 0.00032 0.00020 -0.00051 0.00006 -0.00018 0.00011 0.00004 0.00029 -0.00033 -0.00008 0.00002 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00007 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00075 -0.00026 0.00008 -0.00009 0.00002 -0.00006 0.00024 0.00033 0.00046 -0.00036 0.00004 0.00011 0.00047 0.00002 0.00013 0.00005 0.00036 -0.00003 -0.00027 0.00004 0.00004 0.00011 0.00006 0.00056 0.00003 0.00010 0.00024 -0.00026 0.00002 0.00048 -0.00001 -0.00047 -0.00008 -0.00011 0.00019 0.00013 -0.00046 0.00033 -0.00026 0.00022 0.00004 -0.00004 0.00004 -0.00001 0.00015 0.00033 -0.00048 -0.00020 0.00021 -0.00001 -0.00034 0.00216 -0.00182 -0.00001 0.00010 -0.00009 0.00035 0.00034 -0.00068 0.00010 -0.00026 0.00016 0.00010 0.00033 -0.00043 -0.00008 -0.00008 0.00015 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00011 0.00011 -0.00010 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.44542 2.44045 2.63767 2.64379 1.92238 2.79457 2.77727 2.74347 2.70391 2.73076 2.69065 2.65950 2.66450 2.67531 2.66409 2.06959 2.66036 2.05589 2.66121 2.06978 2.66522 2.06398 2.06774 2.68857 2.06921 2.07045 1.91390 2.18158 2.18771 2.14128 2.06858 2.07332 1.85269 2.42515 2.00534 1.85924 2.37298 2.05096 1.89957 2.21547 2.16815 1.89938 2.23280 2.15101 2.14991 2.01169 2.12159 2.06137 2.11084 2.11098 2.08629 2.09382 2.10307 2.05121 2.11733 2.11465 2.10973 2.05845 2.11501 2.10019 2.09577 2.08723 2.12065 2.07963 2.08291 2.10625 2.08720 2.08974 -0.00001 3.14157 -3.14156 0.00003 0.00002 -3.14157 3.14156 -0.00003 3.14123 -0.00038 -0.00038 3.14119 0.00000 3.14158 -3.14153 0.00004 0.00001 -3.14157 3.14156 -0.00002 -0.00008 3.14154 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14156 0.00005 0.00002 -3.14156 -3.14156 0.00003 0.00002 -3.14158 3.14158 -0.00001 -0.00001 3.14159 -3.14156 0.00003 0.00001 -3.14158 0.00000 -3.14159 -3.14159 0.00001 -0.00002 3.14159 3.14156 -0.00002 0.00001 3.14159 -3.14159 0.00000 -0.00002 3.14157 3.14158 -0.00002 0.00001 -3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000442 0.000069 0.002415 0.000364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114018e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 5 5 5 6 6 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 4 4 7 8 17 9 6 7 9 8 11 10 12 13 14 18 15 19 16 20 14 21 22 16 23 24 1.2945 1.2916 1.3958 1.3991 1.0173 1.4789 1.4695 1.4516 1.4306 1.4452 1.4238 1.4073 1.4097 1.4157 1.4097 1.0952 1.4076 1.0879 1.4084 1.0953 1.4103 1.0922 1.0942 1.4224 1.095 1.0956 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 1 1 2 6 6 7 5 5 8 3 3 5 3 3 6 4 4 5 7 7 14 6 6 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 3 3 3 4 4 4 5 5 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 8 17 17 2 9 9 7 9 9 8 11 11 5 10 10 6 12 12 5 13 13 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 109.6445 125.01 125.3455 122.659 118.5217 118.8194 106.156 138.9573 114.8866 106.519 135.9884 117.4927 108.852 126.9244 124.2236 108.8285 127.9274 123.2441 123.172 115.2424 121.5856 118.119 120.9304 120.9506 119.5553 119.8433 120.6014 117.5263 121.3078 121.1658 120.8588 117.9212 121.22 120.3263 120.0936 119.58 121.4982 119.1352 119.3666 120.6834 119.5919 119.7247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D57 D58 D59 D60 D61 D62 D63 8 8 17 17 7 7 17 17 1 1 2 2 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 3 3 5 5 3 3 6 6 4 4 5 5 7 7 18 18 6 6 19 19 8 8 20 20 9 9 21 21 11 11 23 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 5 10 5 10 6 12 6 12 5 13 5 13 8 11 8 11 3 10 3 10 4 13 4 13 3 12 3 12 15 19 15 19 14 18 14 18 16 20 16 20 14 21 14 21 13 22 13 22 16 23 16 23 15 24 15 24 10 22 10 22 12 24 12 -0.0011 179.9986 -179.9976 0.002 0.0009 -179.9988 179.9974 -0.0022 179.9727 -0.0282 -0.0165 179.9826 -0.0003 179.9987 -179.9969 0.0021 0.0008 -179.9988 179.9984 -0.0013 -0.0046 179.9964 179.999 0.0 -0.0004 179.9993 -179.9996 0.0001 -179.9981 0.0027 0.0007 -179.9985 -179.9981 0.0014 0.0015 -179.999 179.9989 -0.0008 -0.0007 179.9995 -179.9981 0.0018 0.001 -179.9991 -0.0004 -180.0002 -179.9999 0.0003 -0.001 179.9998 179.9981 -0.001 0.0004 180.0 -179.9998 -0.0002 -0.0008 179.999 179.9993 -0.0009 0.0004 -179.9992 179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195273 0.000000 5.811075 4.788763 0.000000 1.255898 1.255996 4.681540 0.000000 3.588777 2.746115 2.229764 2.455355 0.000000 4.383900 2.797087 2.229766 3.131333 1.431197 0.000000 4.718148 4.138518 1.374801 3.716240 1.395107 2.277354 0.000000 5.682178 4.192033 1.374929 4.447817 2.277297 1.394973 2.263891 0.000000 2.306091 2.306167 3.556283 1.417750 1.410766 2.616828 2.412117 3.674424 0.000000 4.970595 4.984989 2.514925 4.244880 2.453061 3.622203 1.399633 3.632435 2.827192 0.000000 4.511031 2.446907 3.556361 3.311252 2.616751 1.410780 3.674480 2.412086 3.393876 4.983651 0.000000 6.832802 5.082142 2.514997 5.577893 3.622127 2.452931 3.632384 1.399604 4.983595 4.962901 2.827196 0.000000 2.733727 3.575695 4.120282 2.441829 2.425813 3.823128 2.763821 4.631435 1.399413 2.428238 4.760672 6.014493 0.000000 4.126077 4.732508 3.720756 3.720671 2.802978 4.205699 2.392841 4.612674 2.426957 1.397382 5.404024 6.003638 1.392802 0.000000 5.873171 3.740113 4.120248 4.696716 3.822978 2.425681 4.631363 2.763656 4.760629 6.014443 1.399402 2.428109 6.100827 6.621718 0.000000 6.888285 4.873493 3.720865 5.653973 4.205652 2.802909 4.612690 2.392830 5.404029 6.003690 2.426993 1.397400 6.621804 6.869224 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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 1.13266 0.85890 0.98391 0.91888 0.99865 1.27843 1.04690 0.23122 0.38822 0.36618 1.13265 0.85886 0.98246 0.92601 1.03442 1.25282 1.04930 0.20923 0.38875 0.37891 1.15902 0.83116 0.82221 0.72032 0.97756 1.00267 1.18268 0.11505 0.17448 0.46241 1.15952 0.83049 0.89694 0.59486 0.96055 1.02742 0.98361 0.04657 0.18524 0.30626 1.17419 0.81371 0.75115 0.42251 0.93219 0.92206 0.81746 -0.09927 0.00226 0.21624 1.17420 0.81375 0.75150 0.38944 0.90132 0.93747 0.83317 -0.12508 -0.03905 0.22065 1.17425 0.81385 0.76345 0.27222 0.86533 0.94147 0.82719 -0.02653 -0.07637 0.19810 1.17427 0.81384 0.76487 0.27043 0.94986 0.85704 0.82100 -0.08321 0.02216 0.19936 1.17425 0.81380 0.76238 0.33883 0.96631 0.79842 0.86146 -0.15586 -0.03707 0.21088 1.17431 0.81410 0.74951 0.53472 0.91745 0.94838 0.77671 0.05071 0.18191 0.24039 1.17436 0.81392 0.75816 0.53664 0.93548 0.96726 0.71781 -0.07131 0.16199 0.21553 1.17427 0.81415 0.74403 0.52157 0.90827 0.94085 0.80760 0.06585 0.15619 0.25754 1.17432 0.81402 0.75195 0.56241 0.94794 0.93112 0.76212 0.16371 0.10424 0.22057 1.17436 0.81412 0.75486 0.52375 0.93829 0.92677 0.76534 0.04684 -0.01992 0.24261 1.17435 0.81403 0.74910 0.55008 0.93148 0.93211 0.77090 0.07046 0.10949 0.26060 1.17440 0.81409 0.75907 0.52147 0.94966 0.92334 0.74446 0.12772 -0.06405 0.23606 0.49605 0.19379 0.51833 0.23365 0.51626 0.19122 0.51937 0.24163 0.51022 0.20576 0.51773 0.24209 0.52024 0.24593 0.52026 0.24869 1.9807 6.4789 0.0012 6.7749 -83.1285 -84.6132 -95.0194 -7.8475 0.0045 0.0022 4.4585 2.9738 -7.4323 -7.8475 0.0045 0.0022 20.1708 70.1775 -0.0059 33.5770 32.1895 0.0102 -8.5603 -7.3758 0.0061 -0.0106 -2460.8326 -1342.0982 -99.1282 -91.3176 0.0762 -55.1019 0.0126 -0.0047 -0.0101 -671.2208 -512.7847 -270.4403 0.0289 0.0167 22.2846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268959 0.000000 5.989318 5.077624 0.000000 1.294458 1.291565 4.874867 0.000000 3.707305 2.884970 2.316169 2.559069 0.000000 4.641364 3.084405 2.313291 3.359232 1.469543 0.000000 4.811197 4.323049 1.395752 3.827851 1.451606 2.335349 0.000000 5.933513 4.525650 1.399077 4.686582 2.335822 1.445249 2.284406 0.000000 2.385536 2.386761 3.623603 1.478858 1.430604 2.716142 2.429324 3.763493 0.000000 5.006158 5.133335 2.507715 4.322524 2.526952 3.696535 1.407287 3.649533 2.848292 0.000000 4.922566 2.864357 3.635517 3.655046 2.682614 1.423809 3.751875 2.452721 3.572884 5.088284 0.000000 7.151937 5.486897 2.523774 5.871190 3.693965 2.511968 3.656115 1.409743 5.101852 4.972546 2.876586 0.000000 2.704466 3.624404 4.171151 2.444765 2.484439 3.933741 2.785185 4.711673 1.415702 2.446242 4.946292 6.113121 0.000000 4.113874 4.835818 3.746292 3.763721 2.888425 4.314121 2.416137 4.669791 2.457955 1.409703 5.566889 6.062402 1.410349 0.000000 6.313881 4.186102 4.171233 5.056430 3.888835 2.446582 4.688649 2.785904 4.934953 6.087899 1.407611 2.459975 6.274215 6.759154 0.000000 7.296575 5.328670 3.750247 6.005174 4.285413 2.853220 4.657640 2.409594 5.565415 6.046734 2.469192 1.408394 6.769325 6.972793 1.422433 0.000000 6.915705 6.092134 1.017270 5.844377 3.296266 3.294228 2.147595 2.153824 4.532381 2.839856 4.553048 2.868009 4.893935 4.218595 4.909397 4.239432 0.000000 6.071082 6.212073 2.814237 5.417448 3.513318 4.509860 2.182695 4.151530 3.943403 1.095154 5.931006 5.332386 3.443889 2.185090 6.793873 6.550151 2.742969 0.000000 4.296499 2.067907 4.492679 3.124556 3.023085 2.180030 4.329617 3.447201 3.485927 5.546880 1.087943 3.964474 4.901442 5.767733 2.173511 3.454615 5.462928 6.494359 0.000000 8.106308 6.540560 2.843795 6.843249 4.519312 3.504040 4.172881 2.188982 5.949301 5.346456 3.971839 1.095261 6.825294 6.575797 3.458820 2.186268 2.790452 5.492154 5.059734 0.000000 2.284843 3.873418 5.261023 2.584765 3.454230 4.849219 3.877106 5.745218 2.155227 3.442746 5.707535 7.134229 1.092150 2.186011 7.084048 7.702356 5.982781 4.357855 5.486344 7.884701 0.000000 4.725605 5.773541 4.666316 4.614976 3.982442 5.405397 3.414605 5.695362 3.443768 2.175151 6.659585 7.069337 2.170211 1.094169 7.851315 8.032496 4.991928 2.521583 6.834217 7.510043 2.516624 0.000000 6.790993 4.552990 5.265354 5.600708 4.820665 3.435619 5.733096 3.880797 5.719855 7.121010 2.163591 3.444051 7.105607 7.708889 1.094964 2.179417 5.998871 7.862637 2.494629 4.355139 7.832213 8.803007 0.000000 8.344570 6.312760 4.673948 7.058271 5.378718 3.948610 5.687048 3.408422 6.659419 7.057335 3.453321 2.169748 7.863050 8.034949 2.183807 1.095581 5.018969 7.488139 4.348831 2.516276 8.797815 9.084158 2.502625 0.000000 0.8918908 0.4628127 0.3047002 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 33256 LenC2= 5837 LenP2D= 20198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -720.671491270692 -720.763292133146 -0.091800862454 -720.885422433063 -0.122130299917 -719.281347439789 1.604074993274 -720.799728480032 -1.518381040243 -720.852309038668 -0.052580558636 -721.020804965721 -0.168495927053 -721.022605990253 -0.001801024531 -721.024972901109 -0.002366910856 -721.025117681726 -0.000144780617 -721.025127408562 -0.000009726836 -721.025129201711 -0.000001793149 -721.025112680295 0.000016521417 -721.025112687423 -0.000000007129 -721.025112865906 -0.000000178483 -721.025112856380 0.000000009526 -721.025113004548 -0.000000148168 -721.025113008285 -0.000000003737 -721.025113008359 -0.000000000074 -721.025113008386 -0.000000000027 -721.025113008369 0.000000000017 -721.025113008 21 7.189468032742e+02 -3.741940081257e+03 1.272072806390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200898. IVT= 114694 IEndB= 114694 NGot= 2818572288 MDV= 2697143919 LenX= 2697143919 LenY= 2697112502 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.79275600e-01 2.54898117e+00 4.63210404e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.050401855 -0.017798450 0.000036875 0.022827919 -0.023186029 -0.000023975 0.007953444 0.036164534 0.000001572 -0.010062026 0.002019950 -0.000031236 -0.010138255 -0.034918908 -0.000012813 -0.007777128 -0.045753034 -0.000010553 -0.009155691 0.021872897 -0.000003026 0.020293794 0.009054163 -0.000002240 0.003753592 0.026088862 0.000017474 0.005236126 0.007066963 0.000016148 0.037116311 -0.016932742 0.000025625 0.002806609 0.008063688 0.000017980 -0.015931120 -0.009693797 0.000022900 -0.003146213 0.011370996 -0.000028036 0.001195179 0.001219187 -0.000001840 0.016783581 0.011238211 -0.000003923 0.001677738 0.006039131 -0.000000591 0.000137210 0.006900753 -0.000001675 -0.019952763 0.004317026 -0.000010291 0.003908271 0.005945535 -0.000003031 -0.000162486 -0.007326970 -0.000005329 -0.004537698 0.002070371 0.000003402 0.000867140 -0.004946002 -0.000001384 0.006708321 0.001123665 -0.000002033 0.050401855 0.013962178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -721.056364068755 -721.056901256525 -0.000537187770 -721.056906665076 -0.000005408550 -721.056898768228 0.000007896847 -721.056907748104 -0.000008979876 -721.056904952482 0.000002795622 -721.056905182785 -0.000000230303 -721.056905038615 0.000000144170 -721.056905209336 -0.000000170721 -721.056905229760 -0.000000020423 -721.056905230267 -0.000000000507 -721.056905230350 -0.000000000083 -721.056905230346 0.000000000003 -721.056905230 13 7.176808219324e+02 -3.689642480009e+03 1.246660555807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200898. IVT= 114694 IEndB= 114694 NGot= 2818572288 MDV= 2697143919 LenX= 2697143919 LenY= 2697112502 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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0.43515 -0.29035 3.08315 -2.16963 0.52991 -0.32620 -0.14963 -0.47870 1.03289 2.40634 0.66569 -1.76823 0.11958 0.14874 -0.00734 -0.07414 -0.05431 -0.06120 -0.00088 0.05446 -0.05165 -0.02465 -0.02014 0.02694 -0.07350 -0.06861 0.00406 0.00290 -0.06440 -0.01010 0.00535 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13275 0.85883 0.98991 0.93097 0.92721 1.31273 1.04859 0.21515 0.42051 0.37634 1.13272 0.85886 0.98622 0.93598 1.05393 1.19928 1.04560 0.26070 0.36510 0.38123 1.15907 0.83116 0.82018 0.74144 0.96956 0.99216 1.17553 0.14834 0.18125 0.46673 1.15967 0.83046 0.89377 0.65476 0.94171 1.00248 0.96303 0.04631 0.18190 0.31392 1.17429 0.81382 0.74597 0.47866 0.91317 0.89193 0.81234 -0.13160 -0.01417 0.22049 1.17430 0.81386 0.74810 0.44593 0.87715 0.92112 0.82072 -0.14701 -0.07130 0.22764 1.17435 0.81391 0.76202 0.32836 0.85263 0.91905 0.81624 -0.03073 -0.10047 0.20795 1.17436 0.81388 0.76373 0.32445 0.93191 0.84115 0.80926 -0.09434 0.01800 0.20712 1.17437 0.81383 0.75916 0.41944 0.94813 0.77086 0.85376 -0.17792 -0.04805 0.22328 1.17434 0.81411 0.74882 0.54713 0.91298 0.94002 0.77597 0.06929 0.16720 0.24422 1.17440 0.81397 0.75638 0.56948 0.93094 0.94903 0.72761 0.01663 0.17455 0.22086 1.17430 0.81416 0.74418 0.53656 0.90249 0.93560 0.80246 0.06196 0.14174 0.25963 1.17435 0.81403 0.75181 0.58460 0.94136 0.92499 0.75557 0.15297 0.09624 0.22632 1.17439 0.81415 0.75401 0.54195 0.93205 0.91943 0.76016 0.04859 -0.00080 0.24383 1.17438 0.81413 0.74966 0.54704 0.91688 0.92637 0.77020 0.03224 0.08900 0.25834 1.17443 0.81414 0.75756 0.54084 0.94190 0.90949 0.74368 0.12399 -0.04383 0.24137 0.49128 0.19628 0.51373 0.24136 0.51028 0.18173 0.51451 0.24841 0.50583 0.20868 0.51418 0.24795 0.51519 0.25526 0.51553 0.25587 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 O O N N C C C C C C C C C C C C H H H H H H H H -0.213002 -0.219623 -0.485414 0.011990 0.095117 0.189493 0.256701 0.210470 0.263143 -0.394066 -0.333853 -0.373090 -0.422245 -0.187749 -0.278227 -0.203574 0.312439 0.244910 0.307985 0.237080 0.285487 0.237869 0.229551 0.228607 0.00000 9.66172303e-01 2.62506805e+00 1.10686470e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4558 6.6723 0.0003 7.1098 -83.7709 -85.0835 -95.9962 -8.2050 0.0026 0.0011 4.5126 3.2001 -7.7127 -8.2050 0.0026 0.0011 38.0985 80.1075 -0.0239 37.1897 37.7103 -0.0111 -7.5656 -5.9793 -0.0010 -0.0031 -2666.1978 -1391.8523 -101.0787 -141.3287 0.0184 -92.4764 -0.0180 -0.0267 -0.0287 -717.4029 -551.8861 -278.8676 0.0143 0.0042 11.2076 0 -721.0569052 7.916E-9 1.362E-4 3.3550089,2.3791678,-5.7341767,-6.1001869,0.0019598,0.000851 C01 [X(C12H8N2O2)] 0.9661723 2.6250681 0.0001107 @ 0.000398687 0.000193430 -0.000009988 -0.000008468 0.000129441 -0.000009211 0.000083554 -0.000080142 0.000000672 -0.000390397 -0.000346668 0.000027361 0.000024188 -0.000062741 -0.000000766 0.000331001 0.000179998 -0.000000093 -0.000057863 0.000179645 -0.000000258 -0.000241490 -0.000067852 -0.000000256 -0.000128224 -0.000145902 -0.000006317 0.000024415 0.000081603 0.000000262 -0.000499115 0.000074536 -0.000000336 0.000205642 -0.000089147 0.000000288 0.000148113 -0.000001444 -0.000001318 -0.000094929 -0.000055702 0.000000338 -0.000076802 -0.000262603 -0.000000004 0.000098495 0.000257504 -0.000000088 -0.000014737 0.000015994 -0.000000304 -0.000009067 0.000024487 -0.000000028 0.000174744 -0.000116689 -0.000000024 0.000019488 0.000010337 0.000000004 -0.000063293 0.000032685 0.000000019 -0.000006015 0.000035537 0.000000012 0.000047532 0.000006201 -0.000000013 0.000034538 0.000007491 0.000000049 204.1405999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000151524 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22510.inp" -scrdir="/scratch/" chk=000151524-Freq.chk nprocshared=12 mem=21GB #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 000151524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000391 0.000139 0.003851 0.000809 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.665625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.2442099374 176 416 176 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 24 24 24 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268959 0.000000 5.989318 5.077623 0.000000 1.294458 1.291566 4.874867 0.000000 3.707305 2.884969 2.316169 2.559068 0.000000 4.641364 3.084405 2.313290 3.359233 1.469542 0.000000 4.811198 4.323049 1.395751 3.827851 1.451607 2.335349 0.000000 5.933513 4.525649 1.399077 4.686582 2.335821 1.445248 2.284405 0.000000 2.385536 2.386761 3.623603 1.478857 1.430604 2.716142 2.429325 3.763493 0.000000 5.006157 5.133335 2.507715 4.322523 2.526952 3.696535 1.407287 3.649533 2.848292 0.000000 4.922567 2.864357 3.635517 3.655047 2.682614 1.423810 3.751876 2.452721 3.572884 5.088285 0.000000 7.151936 5.486897 2.523774 5.871190 3.693965 2.511968 3.656114 1.409743 5.101852 4.972547 2.876586 0.000000 2.704465 3.624403 4.171151 2.444764 2.484439 3.933741 2.785185 4.711673 1.415702 2.446242 4.946293 6.113121 0.000000 4.113874 4.835818 3.746292 3.763720 2.888426 4.314120 2.416137 4.669791 2.457956 1.409702 5.566889 6.062402 1.410350 0.000000 6.313880 4.186101 4.171232 5.056430 3.888834 2.446582 4.688648 2.785903 4.934952 6.087899 1.407610 2.459975 6.274215 6.759154 0.000000 7.296576 5.328670 3.750247 6.005175 4.285413 2.853221 4.657640 2.409595 5.565415 6.046735 2.469192 1.408393 6.769326 6.972794 1.422434 0.000000 6.915705 6.092133 1.017270 5.844377 3.296266 3.294227 2.147594 2.153824 4.532381 2.839857 4.553048 2.868009 4.893935 4.218595 4.909396 4.239432 0.000000 6.071082 6.212073 2.814238 5.417448 3.513318 4.509860 2.182695 4.151530 3.943404 1.095155 5.931007 5.332386 3.443890 2.185090 6.793873 6.550151 2.742969 0.000000 4.296499 2.067907 4.492680 3.124557 3.023085 2.180031 4.329617 3.447201 3.485927 5.546880 1.087943 3.964474 4.901442 5.767734 2.173510 3.454615 5.462928 6.494359 0.000000 8.106308 6.540560 2.843794 6.843249 4.519311 3.504040 4.172880 2.188983 5.949301 5.346457 3.971839 1.095261 6.825294 6.575797 3.458820 2.186268 2.790451 5.492154 5.059735 0.000000 2.284843 3.873419 5.261022 2.584765 3.454230 4.849218 3.877106 5.745218 2.155226 3.442745 5.707535 7.134229 1.092150 2.186011 7.084048 7.702356 5.982781 4.357855 5.486345 7.884700 0.000000 4.725605 5.773541 4.666316 4.614975 3.982442 5.405396 3.414605 5.695361 3.443768 2.175151 6.659585 7.069337 2.170211 1.094168 7.851314 8.032497 4.991928 2.521582 6.834217 7.510042 2.516624 0.000000 6.790993 4.552990 5.265354 5.600709 4.820665 3.435619 5.733095 3.880797 5.719855 7.121010 2.163591 3.444050 7.105607 7.708889 1.094964 2.179417 5.998870 7.862637 2.494629 4.355139 7.832213 8.803007 0.000000 8.344570 6.312760 4.673948 7.058272 5.378718 3.948611 5.687048 3.408423 6.659419 7.057336 3.453321 2.169748 7.863051 8.034950 2.183808 1.095580 5.018969 7.488140 4.348831 2.516277 8.797815 9.084158 2.502625 0.000000 C12H8N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,14,11,12,10,13,6,8,7,9,5,3,4,1,2/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:24O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;s5;s3s5;s3s6;s4s5;s7;s6;s8;s9;s10s13;s11;s12s15;s3;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8918909 0.4628126 0.3047002 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= 6328 NPrTT= 33256 LenC2= 5837 LenP2D= 20198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 24 MxSgA2= 24. 1 Closed 1 0 1 -720.699614493473 -720.761842671090 -0.062228177617 -718.981276002022 1.780566669067 -720.805418868563 -1.824142866541 -720.932214823164 -0.126795954601 -720.753419816341 0.178795006824 -721.025032886073 -0.271613069732 -721.054000533134 -0.028967647062 -721.056180554799 -0.002180021664 -721.056806692559 -0.000626137760 -721.056849567510 -0.000042874951 -721.056862809075 -0.000013241565 -721.056868554058 -0.000005744983 -721.056870313343 -0.000001759285 -721.056917132238 -0.000046818895 -721.056916265693 0.000000866544 -721.056917263013 -0.000000997319 -721.056917348268 -0.000000085255 -721.056917450234 -0.000000101966 -721.056917455719 -0.000000005486 -721.056917455793 -0.000000000074 -721.056917455816 -0.000000000023 -721.056917455830 -0.000000000014 -721.056917456 23 7.176807902869e+02 -3.689642306094e+03 1.246660388414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124201186. IVT= 114982 IEndB= 114982 NGot= 2818572288 MDV= 2697143631 LenX= 2697143631 LenY= 2697112214 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093493. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.87D-15 1.33D-09 XBig12= 9.66D+02 1.92D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.87D-15 1.33D-09 XBig12= 7.23D+02 9.09D+00. 72 vectors produced by pass 2 Test12= 8.87D-15 1.33D-09 XBig12= 1.57D+00 1.28D-01. 72 vectors produced by pass 3 Test12= 8.87D-15 1.33D-09 XBig12= 1.63D-03 4.13D-03. 65 vectors produced by pass 4 Test12= 8.87D-15 1.33D-09 XBig12= 4.33D-07 5.85D-05. 19 vectors produced by pass 5 Test12= 8.87D-15 1.33D-09 XBig12= 2.88D-11 5.71D-07. 2 vectors produced by pass 6 Test12= 8.87D-15 1.33D-09 XBig12= 5.00D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.827 -15.484 181.381 -0.001 0.004 56.883 585.857 -34.746 441.771 -0.025 0.018 84.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1075.600S Sat Sep 2 17:05:49 2017 -18.79105 -18.78990 -14.20366 -14.06161 -9.97574 -9.97228 -9.96207 -9.94767 -9.93733 -9.93123 -9.92981 -9.92717 -9.91977 -9.91839 -9.90796 -9.90662 -1.10125 -0.94382 -0.92355 -0.80678 -0.78098 -0.73906 -0.72525 -0.68591 -0.67283 -0.63883 -0.59426 -0.57426 -0.56161 -0.52665 -0.50608 -0.48125 -0.47423 -0.46089 -0.45608 -0.44615 -0.42607 -0.42143 -0.40448 -0.39693 -0.39355 -0.38894 -0.35410 -0.34774 -0.33587 -0.32708 -0.31039 -0.30852 -0.27408 -0.26115 -0.25002 -0.24787 -0.22784 -0.21717 -0.20151 -0.13214 -0.07059 -0.04240 -0.02404 -0.01538 0.03735 0.06281 0.08067 0.08928 0.09505 0.11666 0.11996 0.12394 0.12610 0.13948 0.14447 0.16250 0.17182 0.18100 0.19146 0.19804 0.20051 0.21857 0.22034 0.23420 0.24406 0.24712 0.25749 0.27362 0.27398 0.28841 0.30178 0.30755 0.31565 0.32497 0.32920 0.33858 0.34069 0.34797 0.35240 0.36141 0.36221 0.36536 0.36781 0.38089 0.38646 0.39287 0.40735 0.41973 0.42667 0.43257 0.44242 0.45281 0.47414 0.48501 0.48937 0.50338 0.53452 0.54131 0.55629 0.56129 0.58220 0.58579 0.58931 0.60159 0.60665 0.61052 0.62315 0.64608 0.66572 0.69371 0.70565 0.71284 0.73165 0.76261 0.79658 0.80019 0.82410 0.83019 0.86681 0.89977 0.90888 0.93763 0.94583 0.96705 0.97914 0.99897 1.00692 1.04354 1.07474 1.09181 1.12297 1.13949 1.15559 1.17111 1.21793 1.23981 1.26533 1.38884 1.41061 1.42869 1.46690 1.49078 1.58543 1.77572 22.23887 22.44276 22.53129 22.56104 22.56621 22.57680 22.62865 22.65500 22.67528 22.72018 22.76026 22.78306 31.35473 31.50449 41.46586 41.56897 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 O O N N C C C C C C C C C C C C H H H H H H H H -0.212986 -0.219603 -0.485324 0.012002 0.095346 0.189315 0.256752 0.210371 0.262953 -0.394077 -0.333919 -0.373019 -0.422243 -0.187738 -0.278182 -0.203602 0.312432 0.244911 0.308031 0.237077 0.285478 0.237860 0.229547 0.228618 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 C C C C C C C C C C C C -0.212986 -0.219603 -0.172892 0.012002 0.095346 0.189315 0.256752 0.210371 0.262953 -0.149167 -0.025888 -0.135942 -0.136765 0.050122 -0.048634 0.025016 0.00000 1.15987394e+00 2.54541256e+00 1.10338215e-04 2.50827467e+02 -1.54844299e+01 1.81381305e+02 -8.27528377e-04 4.25839100e-03 5.68825664e+01 -6.6897 -3.7235 -3.0615 0.0004 0.0005 0.0009 16.3807 74.4307 121.9991 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 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 16.3122 74.4300 121.9975 188.8670 189.5615 251.0030 295.9160 306.7834 366.2946 398.3602 435.9981 475.5761 485.9800 514.2354 542.9198 561.7262 571.3618 571.6174 634.3262 656.4160 700.6482 719.5463 728.0456 761.9547 767.8644 788.0189 805.0423 858.1457 864.4741 914.6658 958.1448 959.4675 979.2036 981.8190 997.8765 1026.5178 1080.3353 1114.2805 1152.1191 1163.7978 1183.2039 1205.3570 1227.2259 1242.7796 1286.9930 1296.0611 1351.7994 1365.3471 1394.9351 1417.2869 1448.1207 1459.0838 1467.8629 1492.4349 1566.1317 1578.1447 1621.9531 1634.8446 3131.4971 3140.9069 3145.7303 3164.1478 3165.2129 3191.3327 3232.5827 3611.2771 14.3683 5.2943 4.6475 4.4389 9.7534 6.4799 4.8409 4.5965 8.1466 7.4063 3.1959 7.6635 4.7055 1.1289 5.1516 4.2089 3.4198 6.4308 7.2480 6.3524 7.5820 2.5395 7.8250 1.9298 2.0116 6.7944 1.8944 5.2750 1.4290 1.3960 1.3659 7.0594 1.3298 7.4526 1.3183 2.0481 1.7480 2.0504 2.0825 1.1595 1.2227 6.3516 1.6571 1.7911 2.2714 2.8628 2.5007 7.5081 3.9273 3.2468 2.5529 3.8575 3.9491 3.7495 6.4461 6.3196 6.7384 7.9139 1.0862 1.0890 1.0920 1.0987 1.0939 1.0951 1.0926 1.0805 0.0023 0.0173 0.0408 0.0933 0.2065 0.2405 0.2498 0.2549 0.6440 0.6925 0.3579 1.0212 0.6548 0.1759 0.8947 0.7825 0.6578 1.2380 1.7183 1.6127 2.1930 0.7747 2.4437 0.6601 0.6988 2.4859 0.7234 2.2887 0.6292 0.6881 0.7388 3.8289 0.7512 4.2327 0.7734 1.2715 1.2020 1.4999 1.6286 0.9253 1.0085 5.4371 1.4705 1.6299 2.2167 2.8333 2.6924 8.2464 4.5025 3.8426 3.1543 4.8386 5.0133 4.9205 9.3154 9.2732 10.4444 12.4622 6.2758 6.3297 6.3669 6.4808 6.4572 6.5713 6.7268 8.3019 0.0486 1.3475 1.7469 0.2366 2.0863 0.0536 0.1619 1.8367 2.2090 1.1864 8.3299 0.4432 0.0350 92.8514 1.8912 3.8056 2.5628 4.3861 5.7000 6.1434 8.3583 59.1537 8.5591 70.6488 7.2689 7.5122 67.3043 2.1186 0.0337 0.0100 3.8472 9.6281 2.6605 4.7950 0.6668 9.3486 16.7240 8.9299 10.0796 12.9313 3.5007 366.0716 16.7765 3.5301 2.2892 10.9951 135.1513 102.7272 34.5126 20.4000 28.3492 22.5785 18.1209 17.9901 12.1671 0.0757 37.6577 33.0413 0.9524 4.6146 18.9603 34.3927 10.7535 5.0158 11.3471 61.9632 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.60 0.00 0.00 -0.70 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 0.21 0.00 0.00 0.20 0.00 0.00 0.13 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.00 0.32 0.00 0.00 -0.25 0.00 0.00 -0.32 0.00 0.00 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