Gaussian 09 GINC-KIMIK2027 CBGUSER 000281473 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.0865 0 1 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15572.inp" -scrdir="/scratch/" chk=000281473.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 6 6 6 8 8 8 9 10 10 10 11 11 11 7 8 7 9 6 9 15 12 7 13 14 10 16 17 11 18 19 20 12 21 22 1.3715 1.4684 1.2041 1.2137 1.4737 1.399 1.0233 1.1554 1.5224 1.1253 1.1179 1.512 1.105 1.1052 1.5302 1.0974 1.1008 1.0987 1.4459 1.1239 1.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 9 4 4 4 7 7 13 1 1 2 1 1 1 10 10 16 3 3 4 8 8 8 18 18 19 9 9 9 12 12 21 1 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 15 15 7 13 14 13 14 14 2 6 6 10 16 17 16 17 17 4 11 11 18 19 20 19 20 20 12 21 22 21 22 22 118.4863 119.3347 114.717 121.2109 112.1025 110.5198 109.4999 109.0004 109.1354 106.4116 123.3089 109.0608 127.5945 108.4257 108.9597 101.0523 113.1739 113.4144 111.0127 122.5024 122.4152 114.9143 111.4069 111.6757 111.8315 107.2557 107.3359 107.069 112.756 107.7639 110.011 110.1452 111.108 104.6963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 5 5 12 12 11 11 1 1 -1 -2 179.964 estimate D2E/DX2|estimate D2E/DX2 179.7982 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 8 8 7 7 7 9 9 9 15 15 15 6 6 15 15 4 4 13 13 14 14 1 1 1 16 16 16 17 17 17 3 3 3 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 6 10 16 17 7 13 14 7 13 14 3 11 3 11 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 12 21 22 12 21 22 -7.8635 174.1666 -89.9305 33.6449 150.6079 -107.1555 14.6612 131.5699 48.773 170.5898 -72.5015 -15.1791 169.4304 -169.5078 15.1017 -31.2513 150.8899 -153.9332 28.2081 90.2327 -87.6261 -171.3188 -51.4063 68.5598 67.6752 -172.4122 -52.4461 -59.9442 59.9684 179.9345 126.3486 4.5758 -109.0141 -58.2565 179.9708 66.3808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4032 LenP2D= 13973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.50D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00129 0.00302 0.00558 0.00608 0.01071 0.02020 0.02089 0.03412 0.04398 0.05089 0.05220 0.05618 0.05700 0.05893 0.06239 0.06408 0.07384 0.07873 0.08510 0.10256 0.11783 0.13745 0.14105 0.15276 0.15932 0.16015 0.16079 0.16105 0.16387 0.20777 0.22000 0.22345 0.22890 0.24614 0.25129 0.26435 0.26784 0.28692 0.29379 0.31044 0.31176 0.31205 0.31775 0.31902 0.33111 0.33132 0.33595 0.33847 0.33995 0.35202 0.36087 0.38408 0.40603 0.43905 0.45296 0.50050 0.87409 1.01043 1.26888 RFO step: Lambda=-2.96448329D-08. 1 2 3 0.00156311 0.00000123 0.00000000 0.00000092 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.63329 2.83666 2.35970 2.39259 2.76936 2.58954 1.93681 2.25650 2.87949 2.09156 2.09231 2.89035 2.08586 2.08081 2.93697 2.08931 2.08500 2.08405 2.77346 2.08885 2.08920 2.04657 2.10309 2.04430 2.13580 1.96864 1.93356 1.93471 1.89093 1.88927 1.84156 2.17194 1.94503 2.16618 1.92784 1.88515 1.80486 1.95026 1.96146 1.92758 2.15749 2.08779 2.03791 1.90911 1.93791 1.93763 1.88716 1.88607 1.90453 2.02388 1.86700 1.86799 1.91939 1.91878 1.85898 3.10681 3.14093 -0.02466 3.12604 -1.52845 0.60924 2.65250 -3.12353 -1.00045 1.03789 0.01738 2.14046 -2.10438 -0.00130 3.14149 3.14100 0.00061 -0.02732 3.12335 -2.17433 0.97634 2.11997 -1.01255 -3.06420 -0.98285 1.13917 1.11991 -3.08193 -0.95991 -1.05847 1.02287 -3.13829 3.12508 0.97695 -1.01000 -0.01766 -2.16579 2.13044 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00010 -0.00006 -0.00004 -0.00002 -0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00005 0.00006 -0.00006 -0.00001 0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00013 0.00001 0.00009 0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00006 0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00003 0.00006 -0.00003 0.00003 0.00002 0.00009 -0.00015 0.00014 0.00013 -0.00178 -0.00184 -0.00178 -0.00022 -0.00016 -0.00023 0.00044 0.00050 0.00043 0.00036 0.00015 -0.00033 -0.00055 -0.00037 -0.00038 -0.00047 -0.00048 -0.00041 -0.00042 0.00002 0.00008 0.00000 0.00009 0.00014 0.00006 0.00006 0.00011 0.00003 0.00091 0.00101 0.00096 0.00112 0.00121 0.00117 -0.00002 -0.00005 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00005 0.00000 0.00000 0.00002 0.00008 0.00001 -0.00005 0.00003 -0.00006 0.00002 0.00003 -0.00009 0.00001 0.00009 -0.00012 0.00010 0.00001 0.00006 -0.00012 0.00006 -0.00015 0.00006 0.00012 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00006 -0.00002 -0.00006 0.00000 0.00006 0.00003 -0.00001 -0.00001 0.00008 -0.00002 -0.00006 -0.00005 0.00008 0.00006 0.00013 0.00015 -0.00011 -0.00053 -0.00061 -0.00053 -0.00068 -0.00089 -0.00082 -0.00081 -0.00102 -0.00094 -0.00025 -0.00035 -0.00012 -0.00022 0.00026 0.00000 0.00039 0.00013 0.00039 0.00013 0.00000 0.00002 -0.00003 0.00004 0.00007 0.00001 0.00005 0.00008 0.00002 0.00009 0.00012 -0.00001 0.00018 0.00021 0.00008 0.00008 -0.00011 -0.00005 -0.00006 -0.00005 0.00006 -0.00001 0.00000 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00001 0.00000 0.00004 0.00009 0.00001 -0.00006 0.00008 -0.00009 0.00005 0.00004 -0.00004 0.00007 0.00003 -0.00014 0.00012 -0.00005 0.00007 -0.00014 0.00007 -0.00028 0.00007 0.00021 0.00000 0.00002 0.00001 -0.00009 0.00009 0.00000 0.00006 -0.00003 -0.00001 0.00005 0.00002 -0.00009 -0.00007 0.00005 0.00005 -0.00009 -0.00002 0.00011 0.00015 -0.00002 0.00029 0.00002 -0.00231 -0.00245 -0.00231 -0.00091 -0.00106 -0.00105 -0.00037 -0.00052 -0.00051 0.00011 -0.00020 -0.00046 -0.00077 -0.00011 -0.00038 -0.00008 -0.00035 -0.00002 -0.00029 0.00002 0.00010 -0.00003 0.00013 0.00021 0.00007 0.00011 0.00019 0.00006 0.00100 0.00112 0.00096 0.00129 0.00142 0.00125 2.63337 2.83655 2.35965 2.39252 2.76931 2.58959 1.93680 2.25650 2.87943 2.09158 2.09232 2.89035 2.08586 2.08081 2.93704 2.08930 2.08500 2.08409 2.77355 2.08886 2.08914 2.04665 2.10300 2.04434 2.13584 1.96860 1.93363 1.93474 1.89080 1.88939 1.84151 2.17201 1.94489 2.16624 1.92756 1.88522 1.80507 1.95026 1.96148 1.92759 2.15740 2.08788 2.03790 1.90917 1.93789 1.93762 1.88721 1.88609 1.90445 2.02381 1.86705 1.86804 1.91931 1.91875 1.85909 3.10696 3.14091 -0.02437 3.12606 -1.53076 0.60679 2.65019 -3.12444 -1.00151 1.03684 0.01701 2.13994 -2.10489 -0.00120 3.14129 3.14055 -0.00016 -0.02743 3.12297 -2.17442 0.97598 2.11996 -1.01283 -3.06417 -0.98275 1.13913 1.12004 -3.08172 -0.95984 -1.05836 1.02306 -3.13824 3.12608 0.97807 -1.00905 -0.01637 -2.16437 2.13170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000014 0.005111 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.979648e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 6 6 6 8 8 8 9 10 10 10 11 11 11 7 8 7 9 6 9 15 12 7 13 14 10 16 17 11 18 19 20 12 21 22 1.3935 1.5011 1.2487 1.2661 1.4655 1.3703 1.0249 1.1941 1.5238 1.1068 1.1072 1.5295 1.1038 1.1011 1.5542 1.1056 1.1033 1.1028 1.4677 1.1054 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 6 6 9 4 4 4 7 7 13 1 1 2 1 1 1 10 10 16 3 3 4 8 8 8 18 18 19 9 9 9 12 12 21 1 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 15 15 7 13 14 13 14 14 2 6 6 10 16 17 16 17 17 4 11 11 18 19 20 19 20 20 12 21 22 21 22 22 117.2596 120.4984 117.1295 122.3721 112.7948 110.7848 110.8505 108.3426 108.2473 105.5136 124.4432 111.4418 124.1128 110.4574 108.0111 103.4109 111.7417 112.3834 110.4424 123.6148 119.6216 116.7635 109.3842 111.0343 111.0178 108.1263 108.0639 109.1217 115.9598 106.9712 107.0282 109.9731 109.9379 106.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 5 12 11 1 -1 178.0073 -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 8 8 7 7 7 9 9 9 15 15 15 6 6 15 15 4 4 13 13 14 14 1 1 1 16 16 16 17 17 17 3 3 3 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 7 8 8 8 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 6 10 16 17 7 13 14 7 13 14 3 11 3 11 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 12 21 22 12 21 -1.4129 179.1091 -87.5739 34.9069 151.9769 -178.9653 -57.3218 59.4667 0.9958 122.6393 -120.5722 -0.0747 179.9939 179.9662 0.0349 -1.565 178.9549 -124.58 55.9399 121.4654 -58.0147 -175.5654 -56.3132 65.2696 64.1661 -176.5816 -54.9989 -60.646 58.6063 -179.811 179.0539 55.9751 -57.8688 -1.0119 -124.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.0865 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268161 0.000000 4.411096 4.522291 0.000000 2.625444 3.599365 2.292417 0.000000 4.178874 5.883206 4.456618 3.732409 0.000000 2.358455 2.450347 2.801889 1.473724 4.919256 0.000000 1.371473 1.204108 3.825486 2.485536 4.951848 1.522388 0.000000 1.468421 2.752266 5.619738 4.026023 4.626438 3.745804 2.440954 0.000000 3.695965 4.399187 1.213693 1.399044 3.490269 2.479795 3.457675 4.943497 0.000000 2.417832 3.426506 5.557912 4.418617 4.023187 4.399113 3.204516 1.511994 4.949690 0.000000 4.485005 5.644840 2.409524 2.470357 2.601278 3.838109 4.635392 5.564789 1.530233 5.356711 0.000000 4.119923 5.633157 3.457632 2.963781 1.155386 4.281026 4.637838 4.897589 2.478688 4.481121 1.445896 0.000000 3.278756 2.671174 2.369930 2.144954 5.494789 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1.09907 0.06369 -0.28500 0.06061 0.73650 -0.25999 0.29530 -0.36657 -0.06115 0.09568 -0.08434 0.03404 -0.00676 -0.09568 -0.02312 -0.09362 -0.01096 0.01565 -0.04037 -0.01043 -0.03580 -0.02584 0.00002 0.00000 0.00004 -0.00005 0.00004 -0.00016 -0.00029 -0.00006 -0.00011 -0.00027 -0.00002 0.00001 0.00051 0.00530 -0.00048 0.01402 0.00242 0.08893 -0.03932 0.03625 -0.01166 -0.01596 0.00349 0.04814 -0.10380 -0.16505 -0.09914 0.03244 -0.06862 -0.00469 -0.06088 0.01434 0.02042 -0.09013 -0.01017 -0.02336 0.00908 -0.05511 0.04314 0.11135 0.00144 -0.00453 0.00621 0.04111 0.01700 -0.04224 0.11597 0.06225 0.08589 -0.00949 -0.01506 0.00976 -0.01386 -0.00998 -0.00324 -0.02933 0.03497 -0.03049 0.01761 0.02081 0.00569 -0.06445 -0.00418 -0.04183 -0.01976 0.00695 0.01659 -0.02373 -0.02373 0.03651 0.00304 0.00846 -0.03160 -0.02293 0.03380 -0.04745 -0.00835 0.00567 -0.00431 0.05471 0.05034 -0.04007 0.08427 0.08109 0.08484 -0.05494 0.01719 -0.00374 0.00720 -0.15701 -0.02511 -0.07260 0.00495 0.02301 -0.08261 -0.03542 0.03953 -0.07937 -0.08554 -0.09073 0.18721 0.00502 0.00856 0.04139 0.21142 0.28717 0.08247 0.14820 -0.14532 -0.28952 0.15940 0.54731 -0.01300 -0.14588 -0.35341 -0.27723 -0.16412 0.59583 0.25686 -0.23840 -0.35686 -0.57001 -0.70640 -0.17683 0.05441 -0.04859 -0.02419 -0.01355 0.01982 -0.00021 -0.00094 -0.00073 0.00158 -0.00522 -0.00207 0.00348 -0.00150 -0.00086 -0.00301 -0.00098 -0.00007 0.00000 -0.00024 0.00085 0.00052 0.00110 0.00150 0.00325 0.00028 0.00100 0.00015 -0.00010 -0.00110 -0.01056 0.00342 -0.02208 0.00243 0.00321 -0.00453 0.00877 -0.00684 -0.01516 -0.00643 0.02699 -0.06039 -0.08704 -0.05421 0.01504 -0.05900 -0.00325 -0.04790 0.01010 0.01273 -0.07760 -0.00969 -0.01949 0.00869 -0.04401 0.01454 0.08381 0.00423 -0.00325 0.02027 0.05732 0.00199 -0.14767 0.42402 0.27465 0.43152 -0.34906 -0.49435 0.08236 -0.48363 -0.32819 -0.08674 -0.49252 0.74558 -0.52052 0.43981 0.36724 0.18410 -1.22497 -0.02613 -0.58952 -0.30251 -0.00481 0.29889 -0.39647 -0.40807 -0.13138 -0.19469 -0.31515 -0.49397 -0.63474 -0.03392 -0.35942 0.00947 -0.19104 0.05095 0.37502 0.39819 -0.62864 1.18649 0.88110 1.10438 -0.67888 0.08693 0.17122 0.24549 -0.14931 -0.18312 -0.07109 -0.05892 -0.35480 -0.35588 -0.43726 1.17162 -0.24896 -0.19838 -0.35615 -0.25937 0.16985 -0.21264 0.11846 -0.53043 -1.23334 -0.32334 0.12911 0.22490 1.01388 -0.92805 -1.05251 -0.38412 0.51448 1.16634 0.47346 0.58457 -1.60300 -1.11313 0.25567 0.70953 0.95231 0.51511 -0.06684 -0.49479 0.28320 0.04946 0.01860 -0.13905 0.01402 0.00277 -0.03823 0.01310 -0.08953 -0.00494 -0.05619 -0.02597 0.00389 0.02116 0.00962 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13233 0.85938 0.94593 0.87487 1.22238 1.02827 1.19713 0.43308 0.19106 0.39523 1.13246 0.85921 0.97571 0.83066 1.08166 1.25219 1.07700 0.29462 0.41779 0.27124 1.13244 0.85924 0.97325 0.83374 1.28373 1.07017 1.05823 0.43022 0.32036 0.24863 1.15920 0.83116 0.82776 0.70962 0.94987 1.10746 1.04332 0.10526 0.36827 0.25860 1.16035 0.82965 0.94706 0.72952 0.84291 1.06791 0.83582 0.20849 0.15542 0.21013 1.17425 0.81423 0.72745 0.70003 0.81110 0.90302 0.94507 0.06082 0.13540 0.21250 1.17456 0.81401 0.81023 0.19339 0.83973 0.83523 0.80190 0.09944 0.05985 0.09733 1.17442 0.81421 0.75305 0.59766 0.88398 0.73689 0.96522 0.11808 0.05084 0.16500 1.17450 0.81419 0.79304 0.21461 0.86513 0.81069 0.82974 0.05903 0.11551 0.07095 1.17419 0.81437 0.72714 0.67837 0.91641 0.90488 0.91644 0.18868 0.16900 0.19009 1.17417 0.81420 0.72486 0.68943 0.92430 0.84506 0.95764 0.15882 0.07286 0.19808 1.17457 0.81385 0.78224 0.29668 0.81185 0.94541 0.79886 0.20439 0.10661 0.20693 0.49020 0.22593 0.50295 0.23872 0.48725 0.17027 0.50952 0.25375 0.51476 0.26305 0.50957 0.26685 0.50746 0.23338 0.51066 0.24818 0.48984 0.22650 0.49401 0.23045 -0.1627 0.2466 -3.2312 3.2447 -66.9457 -75.8196 -72.6091 6.6446 1.7069 -8.5478 4.8458 -4.0281 -0.8177 6.6446 1.7069 -8.5478 85.0196 35.7217 34.7057 -20.2674 -3.0736 -12.9245 24.0562 8.0204 18.0105 -9.2168 -1658.1171 -1071.4113 -312.4115 -31.8750 154.6373 -64.2120 -96.3484 125.1603 -69.0964 -466.9547 -359.6851 -242.6836 -57.3074 55.1318 -22.0422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338654 0.000000 4.847752 5.241308 0.000000 2.601737 3.671708 2.324173 0.000000 4.382933 6.499330 4.823703 3.505999 0.000000 2.411638 2.452603 2.822697 1.465481 4.884774 0.000000 1.393476 1.248697 4.324891 2.489935 5.270291 1.523759 0.000000 1.501097 2.804005 6.347248 4.095362 5.292183 3.812613 2.472083 0.000000 3.966271 4.880188 1.266101 1.370323 3.605949 2.462474 3.775417 5.452737 0.000000 2.489497 3.412565 7.002256 4.827031 5.843603 4.537465 3.253859 1.529508 6.130947 0.000000 4.781727 6.163589 2.442063 2.492251 2.661342 3.865600 4.967856 6.158979 1.554176 6.796886 0.000000 4.392805 6.234093 3.717936 2.815425 1.194088 4.276127 4.986024 5.563236 2.562505 6.169161 1.467652 0.000000 3.162923 2.751909 2.804669 2.126926 5.500034 1.106805 2.146704 4.462055 2.768920 4.882118 4.228134 4.809642 0.000000 3.142525 2.762530 2.831911 2.128049 5.506675 1.107205 2.145758 4.453668 2.784160 5.369409 4.237888 4.817628 1.762516 0.000000 2.114729 3.819562 3.248207 1.024914 2.790220 2.137267 2.570908 3.502262 2.105274 4.253529 2.670463 2.418592 2.886064 2.877033 0.000000 2.120441 2.466035 6.752272 4.627278 6.206812 4.050789 2.580145 1.103789 5.990634 2.192825 6.855599 6.391972 4.703436 4.477291 4.199060 0.000000 2.057294 3.776396 6.729642 4.421144 4.912112 4.437127 3.280062 1.101115 5.712279 2.198754 6.181227 5.376626 5.215601 5.025091 3.649097 1.811021 0.000000 3.442731 4.216981 8.087109 5.881986 6.633044 5.583026 4.225089 2.164323 7.195273 1.105614 7.805154 7.079732 5.950419 6.354196 5.258454 2.553729 2.538913 0.000000 2.726761 4.094803 6.830459 4.676774 5.204433 4.679157 3.657856 2.183611 5.874951 1.103333 6.345126 5.608879 4.971431 5.633270 4.007587 3.109501 2.550101 1.788506 0.000000 2.797751 2.967077 6.895282 4.908543 6.456222 4.356672 3.083784 2.183023 6.183967 1.102830 7.035746 6.612250 4.483866 5.186481 4.543173 2.519386 3.112667 1.787393 1.797431 0.000000 5.513520 6.798812 2.700005 3.206920 3.218490 4.480229 5.638487 6.880795 2.154115 7.329715 1.105371 2.117577 4.596452 4.932990 3.450631 7.627605 6.968175 8.356513 6.778491 7.491590 0.000000 5.495685 6.798207 2.712909 3.195739 3.218225 4.471977 5.631977 6.870845 2.155009 7.660699 1.105558 2.117277 4.916681 4.597352 3.432308 7.485524 6.821556 8.646940 7.276100 7.930508 1.771652 0.000000 1.2728890 0.5131645 0.3808965 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3946 LenP2D= 13508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.73D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.864215586233 -606.681892589162 0.182322997071 -607.048802935336 -0.366910346174 -607.077308082529 -0.028505147193 -607.144887055552 -0.067578973022 -607.149757902858 -0.004870847306 -607.150566270588 -0.000808367730 -607.150643361930 -0.000077091342 -607.150647237034 -0.000003875104 -607.150659884973 -0.000012647939 -607.150659281448 0.000000603525 -607.150660112178 -0.000000830730 -607.150660125746 -0.000000013568 -607.150660134817 -0.000000009072 -607.150660136194 -0.000000001377 -607.150660136275 -0.000000000081 -607.150660136286 -0.000000000012 -607.150660136 17 6.049450361301e+02 -2.806185148013e+03 9.010215180705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.40137865e-02 9.70110035e-02 -1.27124235e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010616879 -0.000268966 -0.016148426 -0.043023922 0.008559921 0.055270050 0.014091712 0.035634606 0.059116368 0.000574073 -0.000768416 0.008332366 -0.023870114 -0.082399957 -0.009784081 0.004185540 0.018446630 0.001785910 0.034384267 0.003441446 -0.039476842 -0.006741326 -0.002984660 -0.009657127 -0.022254471 -0.020763440 -0.054590251 0.006103950 -0.007865725 0.005655821 0.024606221 0.010284158 -0.001024786 0.021773562 0.067876000 0.004764756 -0.000147225 -0.009599187 -0.011822806 0.000751374 -0.004688571 0.004257065 0.002476625 -0.001006324 -0.000009689 0.000050758 -0.001807211 -0.000354306 -0.003398167 -0.005049183 0.004516098 -0.003897887 -0.004054565 -0.000088853 0.001208183 0.000137658 -0.003496678 -0.001533879 0.002676380 0.003270374 -0.011291815 -0.001630383 -0.004454171 -0.004664336 -0.004170211 0.003939209 0.082399957 0.021869864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -607.168416848812 -607.168439566889 -0.000022718077 -607.168438976599 0.000000590290 -607.168439707157 -0.000000730558 -607.168439714520 -0.000000007363 -607.168439719222 -0.000000004702 -607.168439719460 -0.000000000238 -607.168439719506 -0.000000000047 -607.168439719524 -0.000000000018 -607.168439720 9 6.043389778448e+02 -2.755344546547e+03 8.758783192388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.830166 -18.781755 -18.753688 -14.050459 -14.036129 -10.054453 -10.029014 -9.974588 -9.971095 -9.970731 -9.968075 -9.907584 -1.030219 -0.970239 -0.953950 -0.871999 -0.857496 -0.746198 -0.721939 -0.684760 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2.223866 2.694437 2.372031 2.659645 2.601671 3.011017 3.355227 2.692032 2.827608 3.023286 2.924265 2.835866 2.959383 3.101788 3.192356 2.847894 2.847828 2.559210 2.560201 2.587478 2.580463 2.702009 2.800942 2.976850 3.086066 3.418595 3.264057 3.283496 3.415872 5.056050 5.150249 5.267269 57.411431 57.410143 57.405378 57.404323 57.387349 57.380770 57.385766 80.072618 80.061769 105.848747 105.842655 105.845144 6.043389778448D+02 PT1836.200S 2018-03-23T11:59:38.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C H H H H H H H H H H -0.279667 -0.192543 -0.210021 -0.360517 0.012745 -0.483875 0.274312 -0.259347 0.252610 -0.679579 -0.559413 -0.141383 0.283864 0.258332 0.342482 0.236736 0.222182 0.223572 0.259162 0.241158 0.283652 0.275538 0.00000 -10.05445 -10.02901 -9.97459 -9.97109 -9.97073 -9.96808 -9.90758 -1.03022 -0.97024 -0.95395 -0.87200 -0.85750 -0.74620 -0.72194 -0.68476 -0.60665 -0.56362 -0.53246 -0.51024 -0.49617 -0.46113 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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 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 -18.83017 -18.78176 -18.75369 -14.05046 -14.03613 -10.05445 -10.02901 -9.97459 -9.97109 -9.97073 -9.96808 -9.90758 -1.03022 -0.97024 -0.95395 -0.87200 -0.85750 -0.74620 -0.72194 -0.68476 -0.60665 -0.56362 -0.53246 -0.51024 -0.49617 -0.46113 -0.44727 -0.44364 -0.43044 -0.41420 -0.40389 -0.40102 -0.37047 -0.36516 -0.35937 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13239 0.85933 0.94870 0.89045 1.17625 1.02554 1.21759 0.40274 0.21308 0.43491 1.13254 0.85914 0.97798 0.85677 1.08054 1.24951 1.04383 0.24361 0.42507 0.35704 1.13253 0.85918 0.97378 0.86440 1.28590 1.02965 1.05940 0.44570 0.24354 0.36847 1.15914 0.83116 0.82610 0.70210 0.96497 1.02803 1.12672 0.11472 0.23003 0.41217 1.16045 0.82960 0.95392 0.75819 0.82251 1.03186 0.84984 0.22529 0.16892 0.21765 1.17424 0.81426 0.73476 0.65915 0.79734 0.92173 0.95095 0.04140 0.13744 0.19349 1.17464 0.81398 0.80686 0.24303 0.89020 0.80481 0.74087 0.06524 0.06957 0.14316 1.17446 0.81420 0.75287 0.60802 0.82229 0.80270 0.94318 0.12251 0.07925 0.13212 1.17454 0.81424 0.79220 0.22803 0.86023 0.84574 0.77556 0.06499 0.04767 0.14427 1.17422 0.81441 0.72790 0.67508 0.93374 0.90562 0.88157 0.21974 0.17831 0.14723 1.17420 0.81418 0.72931 0.67051 0.92717 0.84443 0.94451 0.15999 0.07941 0.18018 1.17465 0.81384 0.78845 0.33016 0.78978 0.92273 0.79575 0.21356 0.10882 0.20094 0.50245 0.21958 0.50250 0.21897 0.47797 0.12955 0.50998 0.25021 0.51487 0.25273 0.50619 0.26935 0.50808 0.25882 0.50825 0.24440 0.49789 0.21544 0.49789 0.21540 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 O O O N N C C C C C C C H H H H H H H H H H -0.300993 -0.226022 -0.262533 -0.395148 -0.018227 -0.424750 0.247646 -0.251605 0.252534 -0.657832 -0.523884 -0.138676 0.277971 0.278530 0.392483 0.239809 0.232402 0.224465 0.233102 0.247352 0.286667 0.286710 0.00000 -2.54696032e-01 -7.49611779e-01 -1.44924274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6474 -1.9053 -0.3684 2.0457 -69.5415 -79.8082 -71.7653 9.3156 3.9319 -7.7259 4.1635 -6.1032 1.9397 9.3156 3.9319 -7.7259 73.3702 -25.4735 81.8343 -38.7360 -17.7171 6.3289 8.5237 17.1479 30.7000 -16.8959 -2112.8976 -1206.9664 -445.1922 -139.9620 315.1971 -286.0002 -66.3365 286.8759 -62.6686 -565.1189 -435.8897 -273.1821 -66.5664 115.9260 -49.9912 0 -607.1684397 6.238E-9 2.172E-5 3.095454,-4.5375661,1.4421121,6.9259293,2.9232702,-5.7440171 C01 [X(C7H10N2O3)] -0.254696 -0.7496118 -0.1449243 @ 0.000005053 -0.000024542 0.000026294 0.000025484 -0.000005446 -0.000000701 -0.000022234 -0.000057515 -0.000016211 -0.000038519 -0.000033378 0.000006571 0.000007882 0.000005305 0.000002423 0.000018495 -0.000012384 -0.000015926 -0.000039931 0.000030795 -0.000002199 0.000019287 0.000021475 -0.000028511 0.000020216 0.000083301 0.000013420 0.000001117 -0.000009854 -0.000005086 0.000049363 0.000059578 0.000000440 -0.000022045 -0.000042330 -0.000009111 -0.000014469 0.000000907 0.000009426 0.000007222 0.000002518 0.000003660 -0.000000446 0.000004060 -0.000004754 -0.000001483 -0.000001357 0.000001338 -0.000007548 -0.000002413 -0.000001978 0.000000768 0.000003894 -0.000002033 0.000002908 0.000005581 0.000001538 0.000000619 0.000005180 0.000006051 -0.000002371 -0.000014788 0.000006329 -0.000009368 -0.000018587 0.000009020 160.0865 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000281473 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16435.inp" -scrdir="/scratch/" chk=000281473-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000115 0.000034 0.094157 0.031342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.950044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.9588195125 140 328 140 45 45 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 22 22 22 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 0 160.0865 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338655 0.000000 4.847753 5.241308 0.000000 2.601737 3.671707 2.324172 0.000000 4.382933 6.499330 4.823702 3.506000 0.000000 2.411639 2.452603 2.822697 1.465480 4.884774 0.000000 1.393476 1.248697 4.324892 2.489934 5.270291 1.523759 0.000000 1.501096 2.804005 6.347247 4.095362 5.292183 3.812613 2.472083 0.000000 3.966272 4.880188 1.266102 1.370323 3.605948 2.462475 3.775417 5.452737 0.000000 2.489497 3.412565 7.002256 4.827032 5.843602 4.537465 3.253859 1.529508 6.130947 0.000000 4.781727 6.163589 2.442063 2.492252 2.661342 3.865600 4.967856 6.158979 1.554176 6.796886 0.000000 4.392805 6.234093 3.717936 2.815425 1.194089 4.276127 4.986024 5.563235 2.562504 6.169160 1.467652 0.000000 3.162924 2.751909 2.804669 2.126926 5.500034 1.106806 2.146704 4.462055 2.768921 4.882118 4.228134 4.809641 0.000000 3.142525 2.762530 2.831911 2.128048 5.506674 1.107205 2.145758 4.453667 2.784160 5.369409 4.237887 4.817627 1.762515 0.000000 2.114729 3.819562 3.248207 1.024915 2.790219 2.137267 2.570908 3.502262 2.105273 4.253529 2.670462 2.418591 2.886065 2.877032 0.000000 2.120440 2.466035 6.752272 4.627278 6.206812 4.050789 2.580145 1.103789 5.990634 2.192825 6.855599 6.391972 4.703436 4.477291 4.199061 0.000000 2.057293 3.776396 6.729642 4.421145 4.912112 4.437127 3.280062 1.101114 5.712279 2.198753 6.181227 5.376626 5.215601 5.025091 3.649098 1.811021 0.000000 3.442731 4.216980 8.087109 5.881985 6.633043 5.583026 4.225089 2.164323 7.195273 1.105614 7.805154 7.079731 5.950419 6.354196 5.258454 2.553729 2.538912 0.000000 2.726761 4.094803 6.830459 4.676775 5.204432 4.679157 3.657856 2.183611 5.874951 1.103333 6.345126 5.608878 4.971431 5.633270 4.007587 3.109501 2.550101 1.788506 0.000000 2.797751 2.967077 6.895282 4.908543 6.456221 4.356671 3.083784 2.183024 6.183967 1.102830 7.035746 6.612249 4.483866 5.186481 4.543173 2.519386 3.112667 1.787394 1.797432 0.000000 5.513521 6.798812 2.700005 3.206921 3.218491 4.480229 5.638488 6.880795 2.154115 7.329715 1.105371 2.117578 4.596452 4.932990 3.450631 7.627606 6.968176 8.356514 6.778491 7.491590 0.000000 5.495685 6.798207 2.712908 3.195739 3.218226 4.471977 5.631977 6.870845 2.155008 7.660699 1.105558 2.117277 4.916681 4.597351 3.432308 7.485524 6.821556 8.646939 7.276099 7.930508 1.771653 0.000000 C7H10N2O3 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 0 160.0865 AuxInfo=1/0/N:10,8,11,12,6,9,7,5,4,3,2,1/CRV:4.2,6.3,7.3,8.1,10.1,11.1/rA:22OO1O1NN1CC3CC3CCC2HHHHHHHHHH/rB:;;;;s4;s1s2s6;s1;s3s4;s8;s9;s5s11;s6;s6;s4;s8;s8;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2728891 0.5131645 0.3808965 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= 4278 NPrTT= 22018 LenC2= 3946 LenP2D= 13508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.73D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -606.874871038999 -606.569197576579 0.305673462420 -606.969812313672 -0.400614737093 -607.148600661355 -0.178788347683 -607.150626756759 -0.002026095404 -607.167044832932 -0.016418076173 -607.168386179765 -0.001341346833 -607.168441426084 -0.000055246319 -607.168454053555 -0.000012627471 -607.168457059870 -0.000003006315 -607.168448011882 0.000009047988 -607.168447640142 0.000000371739 -607.168448148285 -0.000000508142 -607.168448185322 -0.000000037038 -607.168448203118 -0.000000017796 -607.168448204521 -0.000000001403 -607.168448204754 -0.000000000232 -607.168448204762 -0.000000000008 -607.168448204766 -0.000000000004 -607.168448205 19 6.043389724678e+02 -2.755344582202e+03 8.758783420168e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121539. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.71D+02 6.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 1.52D+02 4.11D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.03D-01 5.68D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.66D-04 1.98D-03. 45 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 3.69D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 3.06D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 7.47D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 319 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.432 8.323 111.772 -2.323 -3.386 61.278 174.123 25.608 223.099 -8.447 -14.286 93.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT696S 2018-03-23T12:02:39.000+01:00 -18.83017 -18.78176 -18.75369 -14.05046 -14.03613 -10.05446 -10.02901 -9.97459 -9.97109 -9.97073 -9.96808 -9.90759 -1.03022 -0.97024 -0.95395 -0.87200 -0.85749 -0.74620 -0.72194 -0.68476 -0.60665 -0.56362 -0.53246 -0.51024 -0.49617 -0.46113 -0.44727 -0.44364 -0.43044 -0.41420 -0.40389 -0.40102 -0.37047 -0.36516 -0.35937 -0.34305 -0.33705 -0.32452 -0.31835 -0.31477 -0.30781 -0.27970 -0.25171 -0.24013 -0.22578 -0.06609 -0.04246 -0.03845 -0.02847 0.02116 0.05673 0.07582 0.08605 0.09018 0.09873 0.10640 0.13489 0.14185 0.14567 0.15009 0.15892 0.16641 0.17846 0.18064 0.18492 0.18691 0.18941 0.23043 0.23150 0.23664 0.24655 0.25515 0.26372 0.27769 0.28275 0.28691 0.31193 0.32590 0.33127 0.33407 0.35926 0.37048 0.38422 0.39909 0.43891 0.44503 0.45411 0.46001 0.48792 0.49389 0.50788 0.52443 0.55691 0.58447 0.58639 0.60826 0.67910 0.69999 0.71959 0.74242 0.76722 0.77436 0.79955 0.81045 0.83624 0.84830 0.86396 0.87666 0.88522 0.91793 0.94930 0.95698 0.99551 1.05314 1.05736 1.06439 1.07180 1.09436 1.11032 1.20667 1.27322 1.27997 1.29515 1.33931 1.43796 1.64657 1.65814 1.68418 22.34042 22.38565 22.46716 22.49074 22.57144 22.59752 22.60569 31.46705 31.46818 41.47769 41.51738 41.53565 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 O O O N N C C C C C C C H H H H H H H H H H -0.300954 -0.225976 -0.262546 -0.395083 -0.018251 -0.424836 0.247525 -0.251567 0.252563 -0.657848 -0.523864 -0.138654 0.277980 0.278560 0.392471 0.239813 0.232386 0.224466 0.233108 0.247364 0.286655 0.286689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.300954 -0.225976 -0.262546 -0.002612 -0.018251 0.131704 0.247525 0.220632 0.252563 0.047089 0.049481 -0.138654 0.00000 4.73418467e-01 6.50558557e-01 -2.34695321e-02 1.10431788e+02 8.32333883e+00 1.11771913e+02 -2.32297716e+00 -3.38645229e+00 6.12776197e+01 -7.6506 -5.7417 -0.0014 -0.0011 -0.0011 5.0068 25.3711 26.9247 55.9670 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 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 25.2472 26.8133 55.9445 61.8430 71.4158 110.6517 143.9428 186.0731 207.6959 230.7787 296.6028 327.8345 357.0695 402.2726 472.5340 484.1158 545.2083 578.1619 594.2825 673.1263 674.6712 760.2177 818.3656 885.1424 919.5137 933.5887 975.9115 978.0521 1015.3985 1097.7930 1110.8057 1156.5111 1195.1221 1196.4656 1212.3229 1234.8899 1277.6884 1283.4905 1326.6212 1356.9839 1394.6541 1424.1221 1457.1485 1460.5715 1464.8692 1483.1204 1487.8584 1629.5789 1659.1014 2192.1401 2996.0549 2997.8232 3017.3733 3036.2786 3039.3990 3072.5976 3091.6116 3098.6220 3125.5040 3509.2265 3.7313 3.6880 6.1340 4.4158 4.4198 4.0279 4.5484 2.3095 1.6085 3.2737 2.8152 7.4089 3.2309 3.4088 7.5016 7.9577 2.9842 4.0834 4.4487 1.1695 3.9309 2.4684 1.4788 4.0013 4.7290 2.2642 3.6423 2.0456 3.0493 2.2140 6.6872 1.6669 3.6352 1.1998 1.0895 1.8953 1.1594 1.3363 1.5114 1.2876 1.2292 1.0887 1.0802 1.0898 1.0436 1.0520 2.0698 9.7528 9.8619 12.4149 1.0362 1.0600 1.0595 1.0600 1.1001 1.0996 1.0974 1.1029 1.1070 1.0786 0.0014 0.0016 0.0113 0.0100 0.0133 0.0291 0.0555 0.0471 0.0409 0.1027 0.1459 0.4692 0.2427 0.3250 0.9869 1.0988 0.5226 0.8042 0.9257 0.3122 1.0542 0.8405 0.5835 1.8470 2.3558 1.1627 2.0438 1.1529 1.8523 1.5721 4.8615 1.3136 3.0591 1.0119 0.9434 1.7029 1.1152 1.2970 1.5672 1.3970 1.4086 1.3009 1.3513 1.3698 1.3194 1.3634 2.6996 15.2592 15.9940 35.1505 5.4801 5.6126 5.6832 5.7573 5.9875 6.1166 6.1798 6.2391 6.3715 7.8257 3.1330 0.8148 11.8433 6.6741 0.3751 4.1631 6.0800 11.0494 7.9626 4.1614 5.0505 10.0499 0.2040 6.4884 27.0845 6.3743 1.2218 15.8198 4.8134 88.3999 3.1999 18.9217 2.4489 9.7556 32.1962 7.3679 4.3080 1.8068 93.2844 22.4666 10.4993 20.6125 223.0362 23.0765 1.2873 72.9824 8.4291 11.1745 5.5259 1.3401 24.5095 51.1526 21.2482 9.9871 20.5844 13.6748 341.6004 278.3892 178.6093 15.4613 14.1478 15.6748 0.1162 23.0318 5.3230 0.0050 30.0241 2.4475 22.7865 83.3056 8 8 8 7 7 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