Gaussian 09 GINC-KIMIK2026 CBGUSER 000072893 EM64L-G09RevD.01 7-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22115.inp" -scrdir="/scratch/" chk=000072893.chk nprocshared=4 mem=7GB #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 000072893 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 5 11 22 4 6 7 10 13 14 8 9 8 15 9 16 17 18 19 20 21 12 23 24 25 1.2268 1.3952 1.4013 1.018 1.4915 1.3949 1.3949 1.5265 1.0972 1.0972 1.3948 1.3947 1.3948 1.0869 1.395 1.0869 1.0872 1.081 1.0952 1.0946 1.0953 1.5082 1.0936 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 4 4 6 3 3 3 10 10 13 2 2 8 3 3 8 3 3 9 5 5 6 5 5 7 4 4 4 19 19 20 1 1 2 11 11 11 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 22 22 6 7 7 10 13 14 13 14 14 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 2 12 12 23 24 25 24 25 25 128.1341 115.245 116.6209 120.0086 119.9907 120.0007 112.3533 109.9545 109.9546 109.362 109.3665 105.6263 119.9934 120.0058 120.0007 119.998 120.7045 119.2974 119.9937 120.6402 119.366 120.0039 120.7888 119.2074 120.003 124.2632 115.7338 111.1955 110.183 111.192 108.1139 107.9152 108.1226 127.437 120.7958 111.767 109.7351 109.8197 109.8457 108.9876 109.5384 108.8943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 5 5 22 22 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 13 13 13 14 14 14 2 2 9 9 2 2 8 8 3 3 15 15 3 3 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 5 5 5 5 11 11 11 11 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 9 8 9 1 12 1 12 10 13 14 10 13 14 8 15 8 15 9 16 9 16 19 20 21 19 20 21 19 20 21 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 23 24 25 23 24 25 -179.9995 0.0029 0.0122 -179.9855 0.1819 -179.9987 -179.8299 -0.0105 -90.0014 32.0493 147.9421 89.9968 -147.9526 -32.0598 -179.9924 0.1186 0.0094 -179.8796 179.9961 -0.1168 -0.0057 179.8814 -60.1399 -179.9962 60.1389 177.4736 57.6174 -62.2476 62.25 -57.6063 -177.4713 -179.9926 -0.0257 0.0051 179.972 179.9963 0.0557 -0.0014 -179.942 -0.0091 -179.9766 179.8815 -0.086 0.0017 179.9472 -179.8868 0.0587 118.0153 -1.7684 -121.5058 -61.8177 178.3986 58.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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= 4851 NPrTT= 24601 LenC2= 4489 LenP2D= 15491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.02D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00490 0.00811 0.01617 0.01674 0.01706 0.01752 0.02028 0.02099 0.02156 0.02156 0.02157 0.02157 0.02158 0.02171 0.03033 0.04214 0.05402 0.05554 0.05606 0.07130 0.07443 0.09344 0.12821 0.12898 0.14399 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16139 0.16222 0.16391 0.20440 0.21828 0.22061 0.22652 0.23102 0.24554 0.24977 0.25442 0.29504 0.30604 0.33350 0.33992 0.34066 0.34215 0.34264 0.34288 0.34407 0.34414 0.34849 0.35047 0.35169 0.35248 0.36021 0.38489 0.41842 0.42425 0.43598 0.44950 0.45468 0.46488 0.46844 0.48032 0.54486 0.82165 RFO step: Lambda=-9.69174290D-07. 1 2 3 0.00143571 0.00000296 0.00000000 0.00000156 0.00000032 0.00000032 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 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 2.39214 2.69557 2.64003 1.93328 2.87619 2.68078 2.67902 2.93503 2.09196 2.09154 2.68495 2.68380 2.66136 2.07294 2.66593 2.07360 2.07570 2.06199 2.08805 2.08939 2.08831 2.89256 2.08990 2.07710 2.08984 2.25118 2.00801 2.02400 2.11417 2.11606 2.05241 1.96185 1.91871 1.91710 1.90114 1.89996 1.86227 2.05051 2.15146 2.08121 2.11484 2.08595 2.08238 2.13365 2.07936 2.07018 2.10210 2.09197 2.08910 2.08216 2.08186 2.11916 1.93410 1.93694 1.93498 1.88866 1.87845 1.88873 2.16043 2.14016 1.98259 1.94128 1.89386 1.94595 1.89635 1.88736 1.89806 3.14058 -0.00577 -0.00103 3.13580 -0.00498 3.14001 3.13663 -0.00156 -1.56390 0.55696 2.60107 1.54120 -2.62112 -0.57701 3.10383 -0.04227 -0.00256 3.13452 -3.10352 0.04210 0.00283 -3.13473 -1.04399 3.14031 1.04076 3.10834 1.00946 -1.09010 1.08399 -1.01488 -3.11444 3.13883 0.00230 0.00180 -3.13473 -3.13831 -0.00094 -0.00155 3.13582 0.00030 3.13685 -3.13679 -0.00025 -0.00079 -3.13807 3.13679 -0.00049 2.05028 -0.03476 -2.12474 -1.09468 3.10347 1.01349 0.00005 0.00004 0.00012 0.00006 0.00001 0.00005 0.00013 0.00001 0.00007 0.00008 0.00000 0.00005 0.00002 0.00003 0.00005 0.00003 0.00005 0.00003 0.00006 0.00006 0.00006 0.00008 0.00008 0.00007 0.00004 0.00007 -0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00009 0.00006 0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00010 0.00008 -0.00004 -0.00005 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00012 0.00014 -0.00010 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00012 0.00010 0.00010 0.00011 -0.00018 -0.00004 0.00035 -0.00005 0.00011 0.00002 -0.00007 -0.00019 -0.00001 -0.00002 0.00014 0.00001 -0.00007 0.00006 -0.00004 0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00020 -0.00004 0.00007 -0.00007 -0.00003 0.00015 -0.00012 0.00011 0.00012 -0.00023 -0.00009 -0.00009 -0.00007 0.00002 0.00001 0.00024 -0.00009 0.00024 -0.00015 0.00011 -0.00001 -0.00010 0.00022 -0.00006 -0.00016 0.00006 -0.00006 0.00000 -0.00002 -0.00030 0.00032 -0.00004 -0.00005 -0.00002 0.00008 -0.00002 0.00006 -0.00009 0.00023 -0.00015 -0.00003 0.00014 -0.00050 0.00008 0.00027 0.00005 0.00039 0.00032 0.00001 -0.00006 0.00271 -0.00277 0.00309 -0.00238 0.00122 0.00112 0.00132 0.00108 0.00097 0.00117 -0.00029 -0.00047 -0.00015 -0.00033 0.00030 0.00039 0.00016 0.00026 0.00002 -0.00002 -0.00005 0.00018 0.00013 0.00011 -0.00012 -0.00017 -0.00019 0.00016 0.00009 0.00023 0.00016 -0.00014 0.00003 -0.00022 -0.00004 -0.00004 0.00002 0.00014 0.00020 0.00002 -0.00016 -0.00007 -0.00025 -0.00083 -0.00100 -0.00084 0.00457 0.00440 0.00456 0.00026 0.00009 -0.00031 0.00012 -0.00013 0.00003 0.00021 0.00026 0.00009 0.00012 -0.00017 0.00004 0.00010 -0.00002 0.00010 -0.00003 0.00010 0.00009 0.00007 0.00006 0.00006 -0.00014 0.00016 0.00001 0.00014 0.00016 -0.00021 0.00005 -0.00012 -0.00013 0.00025 0.00017 -0.00004 -0.00003 0.00004 0.00003 -0.00019 -0.00004 -0.00018 0.00022 -0.00011 0.00008 0.00003 -0.00027 0.00014 0.00013 -0.00008 0.00013 -0.00005 -0.00001 0.00045 -0.00044 0.00007 0.00002 0.00005 -0.00010 0.00002 -0.00006 0.00022 -0.00022 0.00000 0.00020 -0.00029 0.00052 -0.00012 -0.00034 0.00001 -0.00025 -0.00009 -0.00028 -0.00012 0.00024 -0.00048 0.00027 -0.00045 -0.00191 -0.00177 -0.00204 -0.00210 -0.00197 -0.00223 0.00014 0.00039 0.00034 0.00059 -0.00015 -0.00030 -0.00034 -0.00050 -0.00003 0.00004 0.00007 -0.00012 -0.00006 -0.00002 0.00007 0.00013 0.00017 -0.00024 -0.00010 -0.00039 -0.00025 0.00022 -0.00002 0.00038 0.00014 0.00002 -0.00011 -0.00023 -0.00036 -0.00001 0.00023 0.00014 0.00038 -0.00336 -0.00316 -0.00330 -0.00265 -0.00244 -0.00259 0.00007 0.00004 0.00004 0.00007 -0.00002 0.00005 0.00014 0.00007 0.00009 0.00010 -0.00003 0.00005 0.00003 0.00003 0.00005 0.00003 0.00007 0.00005 0.00007 0.00007 0.00008 0.00006 0.00011 0.00007 0.00007 0.00013 -0.00007 -0.00007 -0.00001 -0.00001 0.00002 0.00008 -0.00013 -0.00010 0.00005 0.00004 0.00005 -0.00014 0.00006 0.00008 0.00000 0.00007 -0.00007 -0.00004 0.00007 -0.00003 -0.00002 0.00007 -0.00005 -0.00003 0.00015 -0.00012 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00014 0.00001 -0.00015 0.00018 -0.00015 0.00001 -0.00004 -0.00007 0.00007 0.00014 0.00023 -0.00027 -0.00019 0.00294 -0.00325 0.00336 -0.00283 -0.00069 -0.00065 -0.00072 -0.00103 -0.00099 -0.00106 -0.00014 -0.00007 0.00019 0.00026 0.00015 0.00009 -0.00018 -0.00024 -0.00001 0.00001 0.00002 0.00006 0.00008 0.00009 -0.00005 -0.00003 -0.00002 -0.00008 -0.00001 -0.00016 -0.00009 0.00008 0.00001 0.00017 0.00010 -0.00002 -0.00009 -0.00009 -0.00016 0.00000 0.00008 0.00006 0.00014 -0.00419 -0.00415 -0.00415 0.00193 0.00196 0.00197 2.39221 2.69561 2.64006 1.93335 2.87617 2.68083 2.67916 2.93510 2.09205 2.09164 2.68492 2.68385 2.66139 2.07297 2.66598 2.07363 2.07578 2.06204 2.08812 2.08946 2.08839 2.89262 2.09001 2.07717 2.08991 2.25131 2.00794 2.02393 2.11415 2.11604 2.05243 1.96194 1.91858 1.91700 1.90120 1.90000 1.86232 2.05037 2.15152 2.08128 2.11484 2.08602 2.08232 2.13360 2.07943 2.07015 2.10207 2.09204 2.08906 2.08213 2.08201 2.11903 1.93413 1.93691 1.93501 1.88865 1.87845 1.88873 2.16057 2.14017 1.98244 1.94145 1.89371 1.94596 1.89632 1.88729 1.89813 3.14072 -0.00554 -0.00130 3.13561 -0.00204 3.13676 3.13999 -0.00439 -1.56459 0.55631 2.60035 1.54017 -2.62211 -0.57808 3.10368 -0.04234 -0.00238 3.13478 -3.10337 0.04219 0.00265 -3.13497 -1.04400 3.14033 1.04078 3.10839 1.00954 -1.09001 1.08394 -1.01492 -3.11446 3.13875 0.00229 0.00164 -3.13483 -3.13823 -0.00093 -0.00139 3.13591 0.00028 3.13676 -3.13689 -0.00041 -0.00079 -3.13800 3.13685 -0.00035 2.04609 -0.03892 -2.12889 -1.09275 3.10543 1.01546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000049 0.004979 0.001436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.131340e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 12 12 12 11 5 11 22 4 6 7 10 13 14 8 9 8 15 9 16 17 18 19 20 21 12 23 24 25 1.2659 1.4264 1.397 1.023 1.522 1.4186 1.4177 1.5532 1.107 1.1068 1.4208 1.4202 1.4083 1.097 1.4107 1.0973 1.0984 1.0912 1.1049 1.1057 1.1051 1.5307 1.1059 1.0992 1.1059 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 5 5 11 4 4 6 3 3 3 10 10 13 2 2 8 3 3 8 3 3 9 5 5 6 5 5 7 4 4 4 19 19 20 1 1 2 11 11 11 23 23 24 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 22 22 6 7 7 10 13 14 13 14 14 8 9 9 8 15 15 9 16 16 6 17 17 7 18 18 19 20 21 20 21 21 2 12 12 23 24 25 24 25 25 128.9829 115.0504 115.9667 121.1329 121.2412 117.5944 112.4058 109.9339 109.842 108.9276 108.8594 106.7001 117.4855 123.2696 119.2444 121.1717 119.516 119.3118 122.2489 119.1383 118.6124 120.4413 119.8613 119.6968 119.2992 119.2817 121.4187 110.8157 110.9786 110.8664 108.2124 107.6271 108.2165 123.7838 122.6221 113.5938 111.2271 108.5102 111.4945 108.653 108.1377 108.7509 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 22 22 5 5 22 22 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 13 13 13 14 14 14 2 2 9 9 2 2 8 8 3 3 15 15 3 3 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 5 5 5 5 11 11 11 11 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 8 9 8 9 1 12 1 12 10 13 14 10 13 14 8 15 8 15 9 16 9 16 19 20 21 19 20 21 19 20 21 6 17 6 17 7 18 7 18 5 17 5 17 5 18 5 18 23 24 25 23 24 179.9419 -0.3307 -0.0592 179.6682 -0.2855 179.9096 179.7156 -0.0893 -89.6049 31.9116 149.0303 88.3044 -150.1792 -33.0604 177.8361 -2.4219 -0.147 179.595 -177.8187 2.4123 0.1621 -179.607 -59.8165 179.9268 59.6311 178.0946 57.8378 -62.4579 62.1083 -58.1485 -178.4442 179.8419 0.1317 0.1031 -179.607 -179.8119 -0.0537 -0.0891 179.6691 0.0174 179.7281 -179.7251 -0.0144 -0.0455 -179.7983 179.7247 -0.0281 117.4721 -1.9917 -121.7387 -62.7203 177.8159 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357648 0.000000 5.268555 4.184901 0.000000 6.643451 5.676425 1.491524 0.000000 3.011088 1.395197 2.789704 4.281228 0.000000 5.349519 3.690686 1.394851 2.500249 2.415948 0.000000 4.189555 3.690840 1.394884 2.500053 2.415978 2.415991 0.000000 4.389939 2.416135 2.415915 3.781949 1.394807 1.394835 2.789684 0.000000 2.864694 2.416205 2.416012 3.781925 1.394714 2.789679 1.394975 2.415806 0.000000 7.329089 6.414331 2.507359 1.526544 5.062679 3.335199 3.334948 4.560208 4.560106 0.000000 1.226756 1.401288 5.169167 6.633997 2.514899 4.927823 4.354232 3.753067 2.959862 7.344138 0.000000 2.381998 2.409467 6.532478 8.017448 3.768878 6.098430 5.824199 4.791283 4.436851 8.711264 1.508152 0.000000 7.349193 6.138176 2.132009 1.097195 4.768592 2.642496 3.347449 4.009929 4.505865 2.155171 7.213898 8.523531 0.000000 6.782445 6.138066 2.132017 1.097204 4.768450 3.347544 2.642229 4.505764 4.009806 2.155236 6.941556 8.383399 1.748209 0.000000 6.382412 4.560886 2.162221 2.719333 3.396128 1.086900 3.405666 2.147242 3.876518 3.412377 5.871441 6.936444 2.464332 3.689268 0.000000 4.582349 4.561811 2.161613 2.717894 3.396658 3.405282 1.086947 3.876581 2.148144 3.410873 4.998156 6.503183 3.687963 2.462731 4.311214 0.000000 4.927203 2.662935 3.395742 4.645493 2.163285 2.146490 3.876771 1.087162 3.406274 5.356129 4.063530 4.800089 4.700637 5.443889 2.457206 4.963695 0.000000 2.185695 2.719319 3.364906 4.603087 2.193501 3.868526 2.103335 3.421926 1.081004 5.312462 2.712665 4.213418 5.407704 4.649099 4.955394 2.397508 4.338899 0.000000 6.934292 6.318473 2.782415 2.176853 5.030107 3.777818 3.160923 4.801251 4.332716 1.095186 7.085943 8.484578 3.074588 2.521360 4.099917 3.027291 5.682033 4.916743 0.000000 8.349124 7.477454 3.449747 2.163659 6.111243 4.273603 4.273277 5.566590 5.566434 1.094572 8.402250 9.783308 2.476181 2.476185 4.197812 4.196066 6.327765 6.280086 1.772830 0.000000 7.496528 6.318528 2.782397 2.176882 5.030197 3.161170 3.777671 4.332874 4.801233 1.095283 7.356328 8.624812 2.521272 3.074693 3.028605 4.098711 4.964481 5.648299 1.771174 1.773006 0.000000 3.213502 1.018014 4.709878 6.179524 2.048033 3.931994 4.462201 2.542909 3.303905 6.900150 2.068423 2.465996 6.508260 6.750967 4.621366 5.413536 2.347707 3.722669 6.909750 7.958058 6.669598 0.000000 3.076762 2.689562 6.776449 8.256802 4.029775 6.225470 6.184151 4.890373 4.837526 9.088220 2.141083 1.093569 8.643968 8.622261 6.988053 6.923137 4.763156 4.730508 8.976888 10.140169 8.997946 2.504066 0.000000 2.507319 3.343859 7.311129 8.774075 4.624016 7.014319 6.455148 5.758908 5.062828 9.447712 2.142099 1.093497 9.349475 9.053123 7.904615 7.003988 5.851362 4.623353 9.129842 10.511928 9.427523 3.538509 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0.47533 0.48153 0.48853 0.51857 0.53002 0.53695 0.55800 0.57234 0.59819 0.63819 0.66294 0.66774 0.68334 0.69929 0.73949 0.76838 0.77237 0.81406 0.83377 0.87017 0.88843 0.92086 0.94107 0.96100 0.96611 0.99325 1.01074 1.05147 1.06301 1.07928 1.08009 1.09105 1.10520 1.13186 1.13592 1.14584 1.19396 1.24888 1.27778 1.35142 1.38917 1.42444 1.48661 1.68293 22.31337 22.41980 22.54259 22.58796 22.59884 22.62413 22.65685 22.69211 22.73648 22.81621 31.50173 41.54652 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 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 -18.73966 -14.03823 -10.00567 -9.94457 -9.90257 -9.89836 -9.89799 -9.89719 -9.89201 -9.88756 -9.88686 -9.87729 -0.97155 -0.87329 -0.78164 -0.71997 -0.68513 -0.67936 -0.64438 -0.58213 -0.56747 -0.53401 -0.51409 -0.49053 -0.43294 -0.42300 -0.41628 -0.41126 -0.39030 -0.37847 -0.37064 -0.36436 -0.35957 -0.35145 -0.34893 -0.33162 -0.31304 -0.31000 -0.28960 -0.28634 -0.26600 -0.22493 -0.20450 -0.18794 -0.03978 -0.03227 0.00742 0.04746 0.09201 0.10360 0.10695 0.11252 0.11640 0.13521 0.14070 0.14737 0.15271 0.16994 0.17234 0.17436 0.18226 0.18440 0.19367 0.20298 0.21109 0.22686 0.23802 0.24392 0.24684 0.26582 0.26986 0.27952 0.28476 0.29007 0.30099 0.31691 0.32318 0.32384 0.33212 0.35143 0.36194 0.37950 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5.444556 4.038584 4.794383 4.797742 5.541704 2.489528 5.000367 0.000000 2.210866 2.746992 3.467477 4.748815 2.173364 3.919415 2.187632 3.437216 1.091161 5.445656 2.794323 4.317349 5.562226 4.815857 5.016277 2.505240 4.346214 0.000000 7.051747 6.419939 2.822366 2.202931 5.097152 3.837878 3.208086 4.860282 4.383890 1.104946 7.235072 8.650061 3.104462 2.541279 4.170399 3.069727 5.754708 5.030200 0.000000 8.506257 7.611930 3.513917 2.205536 6.221144 4.365288 4.358179 5.660586 5.662648 1.105659 8.582583 9.974210 2.517670 2.518480 4.292744 4.273412 6.433674 6.437910 1.790823 0.000000 7.586049 6.399900 2.821765 2.203682 5.098687 3.223489 3.821942 4.390179 4.859301 1.105088 7.469237 8.748607 2.545549 3.104264 3.105799 4.140684 5.035948 5.748951 1.783719 1.790984 0.000000 3.222589 1.023047 4.779805 6.275053 2.077769 3.942790 4.520738 2.537378 3.381235 6.981520 2.061536 2.504640 6.604504 6.870069 4.622470 5.491065 2.297920 3.750130 6.982381 8.055112 6.716605 0.000000 3.169228 2.773694 6.964422 8.479923 4.145610 6.339895 6.367536 4.980565 5.020385 9.292787 2.189034 1.105927 8.866782 8.879296 7.084440 7.133440 4.795290 4.858394 9.172271 10.365762 9.156928 2.587566 0.000000 2.562426 3.367495 7.460368 8.960001 4.673409 7.087723 6.599693 5.799442 5.189007 9.610265 2.149275 1.099155 9.535380 9.275388 7.967205 7.184026 5.842036 4.704353 9.283786 10.695497 9.541002 3.572877 1.791310 0.000000 3.194574 2.744024 6.945089 8.451525 4.121592 6.305548 6.363009 4.940125 5.018236 8.981143 2.192369 1.105895 8.936279 8.967681 7.043703 7.140233 4.741203 4.874193 8.755088 10.084559 8.718637 2.531517 1.790963 1.792383 0.000000 2.8615554 0.3989191 0.3641588 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= 144 144 144 144 144 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 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= 4851 NPrTT= 24601 LenC2= 4475 LenP2D= 15358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.60D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.858099952008 -517.838010969590 0.020088982418 -518.054366649059 -0.216355679469 -518.083882463108 -0.029515814048 -518.161952375054 -0.078069911946 -518.165400048066 -0.003447673012 -518.165810616953 -0.000410568887 -518.165882998179 -0.000072381227 -518.165886794579 -0.000003796399 -518.165838966958 0.000047827620 -518.165839065308 -0.000000098350 -518.165839060657 0.000000004652 -518.165839100649 -0.000000039992 -518.165839108029 -0.000000007380 -518.165839108184 -0.000000000155 -518.165839108222 -0.000000000038 -518.165839108226 -0.000000000004 -518.165839108 17 5.163114933564e+02 -2.522230779967e+03 8.299284784011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73627186e-02 1.39907968e+00 1.15166684e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013870097 -0.051565704 -0.004676232 0.013040245 0.001325561 0.000982522 -0.016029143 -0.002856377 -0.005459392 -0.008492778 -0.000508435 -0.006222356 0.006822731 -0.008997143 -0.000088860 0.004362497 0.007497458 0.001592686 0.004855644 0.001785653 0.001297505 -0.002954764 0.013419902 0.001488683 -0.010640967 -0.024726211 -0.001754764 -0.005334379 -0.001218195 0.003490975 0.010160573 0.045469009 0.003914649 0.005764665 0.003047701 0.001096289 -0.003607644 0.005444442 -0.002263505 -0.001301584 -0.005882126 -0.002773142 -0.005008093 0.003937569 -0.000700439 -0.002944743 -0.005235516 -0.001156116 0.004168565 0.006539950 0.000586266 0.011994177 0.001112223 0.000723785 0.002663025 -0.004646171 0.003420505 -0.007708004 -0.001408188 0.001023144 0.000961019 0.004872164 0.004029527 0.003930018 0.002699747 0.000500726 0.004131958 0.006460592 -0.004397881 0.001786054 -0.002742935 -0.000132424 0.003251022 0.006175027 0.005477849 0.051565704 0.010057846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.176762663785 -518.176785986130 -0.000023322345 -518.176782105172 0.000003880959 -518.176786469248 -0.000004364076 -518.176786580030 -0.000000110782 -518.176786587624 -0.000000007594 -518.176786588241 -0.000000000617 -518.176786588287 -0.000000000046 -518.176786588278 0.000000000010 -518.176786588 9 5.155189813067e+02 -2.499998868931e+03 8.192960221280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.738059 -14.043448 -10.008926 -9.952254 -9.909263 -9.907652 -9.906837 -9.904600 -9.900022 -9.897500 -9.896263 -9.883684 -0.951082 -0.863225 -0.773650 -0.713601 -0.680519 -0.674517 -0.643612 -0.580063 -0.563183 -0.533542 -0.511900 -0.486351 -0.431896 -0.422225 -0.409398 -0.408646 -0.388129 -0.373518 -0.370068 -0.365783 -0.356616 -0.350012 -0.344674 -0.330193 -0.307234 -0.307103 -0.294269 -0.288701 -0.261323 -0.224236 -0.203727 -0.190190 -0.048150 -0.036144 -0.001433 0.044413 0.087441 0.097527 0.101685 0.104945 0.110739 0.131113 0.134049 0.144623 0.149886 0.163105 0.168721 0.171692 0.176437 0.179100 0.183081 0.196522 0.205055 0.218511 0.223698 0.239393 0.249380 0.264791 0.270126 0.275367 0.277642 0.286761 0.293255 0.313273 0.320381 0.320857 0.324481 0.346444 0.353574 0.368287 0.372181 0.376226 0.391061 0.398431 0.408812 0.417613 0.434906 0.445616 0.452342 0.465271 0.479434 0.501172 0.512674 0.520817 0.539435 0.551009 0.590053 0.631638 0.637551 0.650217 0.674177 0.691175 0.731739 0.763753 0.766653 0.809414 0.826584 0.862473 0.880233 0.910724 0.938381 0.948786 0.961709 0.986315 1.009449 1.045870 1.047427 1.071211 1.076660 1.081813 1.095154 1.118728 1.120050 1.140935 1.185831 1.230298 1.268484 1.340721 1.380065 1.410225 1.475766 1.671027 22.306768 22.410117 22.536072 22.580607 22.588958 22.608043 22.642668 22.667492 22.716268 22.787159 31.491411 41.542675 29.117532 22.044799 15.958948 15.957112 15.954700 15.955839 15.954982 15.955033 15.954716 15.957707 15.954316 15.957832 2.458475 2.109832 1.527278 1.511321 1.456703 1.597314 1.579449 1.538780 1.427074 1.552850 1.510083 1.300327 1.477629 1.275801 1.230599 1.074047 1.257464 1.193165 1.138115 1.244072 1.177434 1.246239 2.058833 1.227540 1.341260 1.246724 1.371019 1.224559 1.608833 1.135758 2.382227 1.555171 1.826341 1.370112 1.876684 1.222034 1.271470 1.378739 1.222922 1.298602 0.977951 1.288557 1.201794 1.177291 1.184115 1.174388 1.165640 1.336311 1.171418 1.110116 1.317154 1.538138 1.347062 1.138749 1.563740 1.287623 1.187308 1.185763 1.265908 1.433439 1.480788 1.321809 1.630843 1.411323 1.588492 1.284001 1.416520 1.381788 1.842445 1.980216 1.945928 2.075895 1.897749 2.248364 2.187516 1.754223 2.048568 1.593340 2.506325 1.954472 1.722747 3.117264 2.200897 1.833059 2.223515 2.337370 2.071525 3.048381 2.710462 2.205520 1.880939 2.284956 2.641182 2.445879 2.521646 2.486458 3.009161 2.625718 2.911805 2.852335 2.924894 3.007153 2.967201 2.989236 2.938228 2.900405 2.696763 2.636780 2.900785 2.466617 2.654000 2.562951 2.679323 2.766423 2.658992 2.535417 2.752669 2.691861 2.803024 3.657504 3.182914 4.992719 57.409840 57.405770 57.414322 57.408294 57.402291 57.386298 57.393491 57.381177 57.397530 57.383105 80.072541 105.846637 5.155189813067D+02 PT668.500S Wed Jun 7 11:33:54 2017 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.225433 -0.439268 0.544982 -0.547755 0.482773 -0.412176 -0.447129 -0.453219 -0.353529 -0.682237 0.206580 -0.816116 0.208528 0.212401 0.239808 0.241580 0.221902 0.308828 0.225588 0.218062 0.221911 0.307202 0.236211 0.267137 0.233366 0.00000 -9.90765 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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 1.13252 0.85920 0.97334 0.86246 1.32565 1.03408 1.01806 0.44532 0.22096 0.38822 1.15915 0.83112 0.82437 0.74480 0.97087 0.98422 1.16344 0.11535 0.15977 0.48448 1.17441 0.81402 0.75685 0.39103 0.90398 0.90915 0.76328 -0.15819 -0.25875 0.19675 1.17426 0.81423 0.72184 0.68213 0.86345 0.93142 0.87737 0.11321 0.23090 0.12683 1.17439 0.81412 0.76476 0.31245 0.80664 0.95187 0.81162 -0.10794 -0.20282 0.19707 1.17439 0.81405 0.75158 0.54608 0.91780 0.92710 0.76668 0.11766 0.12411 0.25203 1.17440 0.81401 0.75085 0.56823 0.91836 0.93123 0.75998 0.06863 0.16004 0.25745 1.17434 0.81410 0.74599 0.54983 0.92000 0.91126 0.79637 0.13283 0.13312 0.26938 1.17435 0.81406 0.75081 0.55326 0.93692 0.92367 0.76387 0.07801 0.12160 0.23528 1.17428 0.81438 0.72753 0.67689 0.90819 0.92176 0.86470 0.20607 0.23725 0.13963 1.17457 0.81420 0.79313 0.24677 0.88332 0.85260 0.73335 0.08166 0.04822 0.16364 1.17419 0.81430 0.72484 0.72559 0.88259 0.93241 0.92315 0.17653 0.24529 0.20170 0.51395 0.27960 0.51371 0.27596 0.51636 0.25229 0.51585 0.25267 0.51595 0.27061 0.50580 0.18795 0.51069 0.26548 0.51139 0.27316 0.51085 0.26909 0.49858 0.19555 0.50516 0.25776 0.50505 0.22638 0.50556 0.26047 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.259803 -0.437562 0.507458 -0.535652 0.477848 -0.391499 -0.403174 -0.447227 -0.351826 -0.670683 0.208546 -0.800576 0.206457 0.210330 0.231353 0.231476 0.213442 0.306255 0.223835 0.215448 0.220061 0.305874 0.237079 0.268565 0.233975 0.00000 -1.19538942e-01 1.48313865e+00 1.26962564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3038 3.7698 0.3227 3.7957 -62.0332 -69.0005 -75.5142 12.1901 1.7507 0.9911 6.8161 -0.1512 -6.6649 12.1901 1.7507 0.9911 25.1353 14.0448 -1.5831 -8.3985 34.9508 -0.0037 8.5192 -0.9738 -1.4296 0.0115 -3218.5153 -447.8219 -172.1987 57.4433 34.2265 -2.0726 3.6712 7.0352 -0.2820 -670.0812 -607.7875 -111.7242 1.3131 5.9310 -8.8630 0 -518.1767866 4.362E-9 1.102E-4 5.0676001,-0.1124321,-4.955168,9.0630151,1.3015735,0.7368488 C01[X(C10H13N1O1)] -0.1195389 1.4831387 0.1269626 @ 0.000035457 -0.000030972 -0.000314042 -0.000063723 0.000079477 -0.000148923 -0.000097732 0.000068485 -0.000095318 -0.000027810 -0.000007964 0.000105520 -0.000061079 -0.000004452 -0.000036356 0.000008617 -0.000012898 -0.000008549 0.000023422 -0.000068678 0.000023794 0.000058150 -0.000019857 0.000020050 0.000042311 -0.000001457 0.000013737 0.000018567 -0.000002644 -0.000046675 -0.000028967 -0.000193437 0.000760543 0.000005146 0.000090432 -0.000207553 0.000003633 0.000082647 -0.000015059 0.000016389 -0.000059835 -0.000053267 0.000001258 0.000045134 0.000009161 0.000008200 -0.000033120 0.000000630 0.000004128 0.000057533 0.000001042 -0.000005607 -0.000044358 -0.000002639 0.000020740 -0.000044564 0.000029827 -0.000055121 -0.000006086 -0.000014596 0.000009521 0.000048250 0.000036931 0.000029738 0.000053224 -0.000026602 0.000060351 0.000046034 -0.000054380 0.000030203 -0.000069831 -0.000002907 -0.000035792 0.000028940 0.000025633 150.11309999999997 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000072893 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17872.inp" -scrdir="/scratch/" chk=000072893-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072893 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000765 0.000111 0.071062 0.024919 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.512959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.0070525060 146 340 146 44 44 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349657 0.000000 5.380470 4.287462 0.000000 6.797196 5.808797 1.522015 0.000000 2.998832 1.426434 2.862496 4.383989 0.000000 5.394698 3.734653 1.418607 2.561569 2.455553 0.000000 4.289568 3.773661 1.417675 2.562129 2.442979 2.425982 0.000000 4.396436 2.433963 2.462531 3.859795 1.420817 1.408334 2.804718 0.000000 2.927043 2.504867 2.476769 3.870469 1.420206 2.828288 1.410747 2.450977 0.000000 7.461677 6.530336 2.555561 1.553153 5.153272 3.408866 3.398004 4.636019 4.636718 0.000000 1.265865 1.397041 5.311298 6.812600 2.548277 4.992670 4.491761 3.778015 3.086068 7.503041 0.000000 2.456528 2.450817 6.691921 8.209985 3.841712 6.180256 5.981613 4.842513 4.588359 8.883072 1.530678 0.000000 7.509379 6.275358 2.165847 1.107016 4.885655 2.710023 3.417990 4.097648 4.610365 2.180184 7.392149 8.712809 0.000000 6.968046 6.292211 2.164507 1.106794 4.880736 3.413091 2.714834 4.592866 4.105253 2.179132 7.152870 8.610595 1.776134 0.000000 6.428597 4.601016 2.179237 2.768351 3.444151 1.096952 3.424974 2.167794 3.925184 3.490510 5.927841 7.003351 2.511597 3.743114 0.000000 4.716063 4.661495 2.174580 2.763113 3.430946 3.422934 1.097303 3.901982 2.162617 3.465577 5.166769 6.692866 3.744877 2.514755 4.336300 0.000000 4.903691 2.644622 3.452346 4.733672 2.186168 2.173168 3.903101 1.098415 3.447842 5.444556 4.038584 4.794383 4.797742 5.541704 2.489528 5.000368 0.000000 2.210867 2.746993 3.467476 4.748815 2.173365 3.919415 2.187632 3.437217 1.091161 5.445656 2.794324 4.317350 5.562225 4.815857 5.016277 2.505241 4.346215 0.000000 7.051746 6.419939 2.822365 2.202930 5.097152 3.837878 3.208085 4.860281 4.383889 1.104946 7.235072 8.650061 3.104462 2.541279 4.170399 3.069726 5.754708 5.030199 0.000000 8.506256 7.611930 3.513917 2.205536 6.221145 4.365288 4.358179 5.660586 5.662648 1.105660 8.582583 9.974210 2.517671 2.518480 4.292744 4.273412 6.433675 6.437910 1.790823 0.000000 7.586048 6.399900 2.821765 2.203681 5.098688 3.223489 3.821942 4.390179 4.859300 1.105087 7.469238 8.748607 2.545550 3.104264 3.105800 4.140684 5.035948 5.748951 1.783718 1.790984 0.000000 3.222588 1.023046 4.779804 6.275053 2.077769 3.942790 4.520737 2.537377 3.381235 6.981519 2.061536 2.504640 6.604503 6.870068 4.622469 5.491065 2.297920 3.750131 6.982380 8.055112 6.716605 0.000000 3.169228 2.773694 6.964421 8.479923 4.145610 6.339895 6.367535 4.980566 5.020385 9.292787 2.189034 1.105927 8.866781 8.879296 7.084440 7.133441 4.795290 4.858395 9.172270 10.365762 9.156928 2.587566 0.000000 2.562426 3.367495 7.460368 8.960001 4.673408 7.087723 6.599692 5.799442 5.189007 9.610264 2.149275 1.099155 9.535379 9.275388 7.967205 7.184027 5.842036 4.704353 9.283786 10.695497 9.541001 3.572877 1.791309 0.000000 3.194574 2.744024 6.945089 8.451525 4.121592 6.305548 6.363008 4.940125 5.018236 8.981143 2.192369 1.105895 8.936279 8.967681 7.043702 7.140234 4.741203 4.874193 8.755087 10.084559 8.718637 2.531518 1.790963 1.792383 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,4,6,7,8,9,11,3,5,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;s3;s2;s3;s3;s5s6;s5s7;s4;s1s2;s11;s4;s4;s6;s7;s8;s9;s10;s10;s10;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8615548 0.3989191 0.3641588 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= 4851 NPrTT= 24601 LenC2= 4475 LenP2D= 15358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.60D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.883740800311 -517.810468390123 0.073272410188 -518.056918372731 -0.246449982608 -518.086359680597 -0.029441307866 -518.169251610338 -0.082891929741 -518.176070711998 -0.006819101660 -518.176688165028 -0.000617453029 -518.176792852755 -0.000104687728 -518.176799077670 -0.000006224914 -518.176791163845 0.000007913824 -518.176791284376 -0.000000120531 -518.176791343508 -0.000000059132 -518.176791378812 -0.000000035304 -518.176791387485 -0.000000008673 -518.176791387845 -0.000000000359 -518.176791387902 -0.000000000057 -518.176791387896 0.000000000005 -518.176791388 17 5.155189644297e+02 -2.499998778509e+03 8.192959701852e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178156. 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= 10731 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= 5.75D-15 1.28D-09 XBig12= 3.35D+02 1.40D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 8.30D+01 1.90D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 3.13D-01 5.59D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 6.87D-05 1.16D-03. 42 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 7.80D-09 1.37D-05. 4 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 5.31D-13 9.38D-08. 2 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 3.15D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 348 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.174 -0.716 116.128 4.399 2.279 65.828 293.713 -13.683 254.905 13.531 7.679 98.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.500S Wed Jun 7 11:38:18 2017 -18.73806 -14.04345 -10.00893 -9.95225 -9.90926 -9.90765 -9.90684 -9.90460 -9.90002 -9.89750 -9.89627 -9.88368 -0.95108 -0.86323 -0.77365 -0.71360 -0.68052 -0.67452 -0.64361 -0.58006 -0.56318 -0.53354 -0.51190 -0.48635 -0.43190 -0.42223 -0.40940 -0.40865 -0.38813 -0.37352 -0.37007 -0.36578 -0.35662 -0.35001 -0.34467 -0.33019 -0.30723 -0.30710 -0.29427 -0.28870 -0.26132 -0.22424 -0.20373 -0.19019 -0.04815 -0.03614 -0.00143 0.04441 0.08744 0.09753 0.10168 0.10494 0.11074 0.13111 0.13405 0.14462 0.14989 0.16311 0.16872 0.17169 0.17644 0.17910 0.18308 0.19652 0.20505 0.21851 0.22370 0.23940 0.24938 0.26479 0.27012 0.27536 0.27764 0.28675 0.29326 0.31327 0.32038 0.32085 0.32448 0.34645 0.35358 0.36828 0.37218 0.37622 0.39106 0.39843 0.40881 0.41759 0.43491 0.44562 0.45234 0.46527 0.47942 0.50117 0.51268 0.52082 0.53944 0.55101 0.59006 0.63164 0.63756 0.65022 0.67417 0.69118 0.73174 0.76375 0.76665 0.80942 0.82658 0.86248 0.88023 0.91072 0.93838 0.94879 0.96171 0.98631 1.00945 1.04587 1.04743 1.07121 1.07666 1.08181 1.09515 1.11873 1.12005 1.14093 1.18583 1.23030 1.26848 1.34072 1.38007 1.41022 1.47577 1.67103 22.30677 22.41012 22.53607 22.58060 22.58896 22.60804 22.64267 22.66749 22.71627 22.78716 31.49141 41.54268 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 N C C C C C C C C C C H H H H H H H H H H H H H -0.259799 -0.437563 0.507527 -0.535613 0.477842 -0.391501 -0.403253 -0.447262 -0.351804 -0.670694 0.208533 -0.800571 0.206442 0.210323 0.231355 0.231489 0.213449 0.306263 0.223833 0.215448 0.220061 0.305877 0.237077 0.268564 0.233974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.259799 -0.131686 0.507527 -0.118848 0.477842 -0.160145 -0.171764 -0.233813 -0.045541 -0.011352 0.208533 -0.060956 0.00000 -8.80083429e-02 1.48692057e+00 1.07186225e-01 1.85174244e+02 -7.16344535e-01 1.16127970e+02 4.39860861e+00 2.27931033e+00 6.58277451e+01 -86.4504 -16.5671 -0.0002 0.0005 0.0006 5.2758 6.8145 20.2404 58.9696 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 -86.4430 12.3849 58.8799 69.6650 128.9123 144.2543 214.6360 235.2766 300.7424 310.0839 377.2764 406.4069 409.3033 488.0812 544.6813 582.4576 612.6235 634.4116 638.6217 734.1015 750.5192 784.2980 825.8860 829.0231 863.7385 929.2566 944.6328 967.4422 985.4705 990.3255 1010.5219 1029.1714 1046.2405 1063.2748 1129.1289 1189.4046 1216.8911 1220.1471 1243.4201 1261.7627 1313.1823 1315.0627 1373.6645 1377.0249 1388.6213 1408.9879 1448.4867 1468.2857 1472.4963 1473.3124 1488.8140 1499.0753 1512.1926 1594.1682 1626.3869 1633.0637 2978.8317 2986.6246 2987.4813 3037.2336 3072.5619 3077.3690 3083.9314 3102.6705 3123.2219 3133.2539 3136.8239 3195.1503 3521.2618 1.0539 2.5654 3.7900 4.5424 3.6495 3.3030 1.2431 3.6921 2.9799 3.8562 2.7885 3.7713 3.0867 3.7352 2.5556 2.9484 4.2488 1.1838 6.1291 3.8382 3.4647 1.1767 1.6307 3.3426 1.3904 6.4328 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