Gaussian 09 GINC-KIMIK2020 CBGUSER 000281996 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32065.inp" -scrdir="/scratch/" chk=000281996.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 000281996 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 4 8 12 14 16 30 16 31 32 7 8 17 18 10 19 20 9 11 12 21 22 23 13 24 25 14 26 15 27 28 29 1.2091 1.3762 1.3066 1.3556 1.3647 1.44 1.0291 1.4231 1.0079 1.0159 1.536 1.5105 1.1108 1.1092 1.5252 1.1074 1.11 1.4807 1.4075 1.41 1.0971 1.0956 1.0969 1.3926 1.0939 1.0973 1.4113 1.0872 1.4923 1.0988 1.0996 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 12 2 2 16 16 16 31 7 7 7 8 8 17 6 6 6 10 10 19 2 2 6 8 8 11 7 7 7 21 21 22 9 9 13 3 3 9 11 11 14 3 3 13 14 14 14 27 27 28 1 1 4 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 14 16 30 30 31 32 32 8 17 18 17 18 18 10 19 20 19 20 20 6 9 9 11 12 12 21 22 23 22 23 23 13 24 24 9 25 25 14 26 26 13 15 15 27 28 29 28 29 29 4 5 5 121.2749 118.5831 114.9524 120.0496 118.6139 120.7718 114.8344 112.9986 111.5596 109.8475 110.678 110.2965 110.2823 103.9181 111.5509 110.5178 109.602 109.9433 109.8219 105.2133 127.1095 115.3047 117.5847 121.1796 120.8436 117.9721 111.0859 112.0456 111.7332 107.3224 107.0802 107.3078 119.5679 119.9045 120.5251 122.9307 115.6371 121.4314 119.1754 120.5554 120.2676 121.7637 117.0747 121.1614 111.4397 111.2 111.9188 107.7978 107.213 107.0331 126.3084 121.3898 112.3014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 4 4 14 14 12 12 2 2 30 30 31 31 32 32 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 2 2 6 6 8 8 12 12 8 8 11 11 9 9 24 24 11 11 26 26 3 3 3 13 13 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 4 4 8 8 12 12 14 14 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 30 6 9 9 25 13 15 1 5 1 5 1 4 1 4 10 19 20 10 19 20 10 19 20 2 9 2 9 2 9 21 22 23 21 22 23 21 22 23 11 12 11 12 13 24 13 24 3 25 3 25 14 26 14 26 3 15 3 15 27 28 29 27 28 29 172.3712 20.8006 -2.9658 176.6361 0.4537 -179.2301 0.153 179.9966 6.2242 -173.5293 158.2277 -21.5258 152.5115 -27.7212 11.5579 -168.6748 178.0272 55.3866 -60.1254 -59.3472 178.0122 62.5002 54.8306 -67.81 176.678 -79.5038 100.9023 158.1282 -21.4658 43.9178 -135.6762 179.6367 -60.3348 60.1265 -57.3943 62.6343 -176.9045 57.9164 177.9449 -61.5938 -36.9057 142.2846 142.7361 -38.0736 -179.8801 0.6966 0.9071 -178.5162 179.7991 -0.535 -0.9853 178.6806 -0.3521 -179.8829 179.0676 -0.4633 -0.1975 179.9653 179.3347 -0.5024 121.3012 -118.3983 1.2543 -58.8543 61.4462 -178.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7331 LenP2D= 23900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.09D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00240 0.00289 0.00387 0.00782 0.00865 0.01165 0.01285 0.01391 0.01494 0.01587 0.01707 0.01787 0.01958 0.02065 0.02071 0.02118 0.02123 0.02190 0.03538 0.04041 0.04736 0.04937 0.05195 0.05470 0.05535 0.05568 0.07308 0.07414 0.08313 0.09517 0.12197 0.13070 0.15114 0.15892 0.15974 0.15985 0.16000 0.16001 0.16001 0.16009 0.16033 0.16047 0.16059 0.16244 0.18437 0.21834 0.22211 0.22417 0.23459 0.24141 0.24602 0.24973 0.25123 0.25143 0.25313 0.26248 0.29166 0.29907 0.31334 0.32531 0.32608 0.32729 0.32859 0.33092 0.33337 0.33736 0.33821 0.33977 0.34016 0.34044 0.34196 0.34377 0.34834 0.35141 0.38267 0.39538 0.40875 0.42240 0.43006 0.43333 0.44166 0.45444 0.45946 0.47650 0.50867 0.51347 0.53204 0.72065 0.89678 RFO step: Lambda=-1.74211486D-08. 1 2 0.00137018 0.00000079 0.00000305 0.00000302 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.37207 2.59920 2.50664 2.58049 2.58649 2.68560 1.94403 2.64017 1.92366 1.92133 2.94338 2.88046 2.08626 2.10091 2.91590 2.09404 2.09112 2.80686 2.69699 2.68472 2.08791 2.09189 2.09004 2.65038 2.06720 2.07158 2.69204 2.06995 2.86048 2.09058 2.09096 2.08033 2.08852 2.06692 2.07717 2.11939 2.08631 2.17462 2.03219 2.07594 1.97274 1.90225 1.90429 1.91974 1.92894 1.83028 1.95849 1.91648 1.90040 1.92010 1.91563 1.84946 2.16802 2.01029 2.10449 2.11154 2.13876 2.03284 1.93953 1.94485 1.93853 1.88011 1.88024 1.87769 2.08851 2.06939 2.12529 2.17091 1.99822 2.11405 2.09312 2.10239 2.08767 2.11401 2.04490 2.12427 1.94264 1.94198 1.91177 1.86938 1.89938 1.89742 2.17385 2.14879 1.96055 -3.10984 0.00430 -0.00998 -3.12197 0.00145 -3.13492 0.00637 -3.13730 0.01852 -3.12302 -3.09615 0.04549 -3.10289 0.03865 0.00642 -3.13522 3.10977 0.96854 -1.04919 -1.03314 3.10882 1.09109 0.95617 -1.18506 3.08039 -1.50681 1.60368 2.64588 -0.52683 0.63311 -2.53959 3.12862 -1.05756 1.03570 -1.01539 1.08162 -3.10831 1.01312 3.11013 -1.07980 -0.09321 3.03888 3.07681 -0.07429 -3.14105 0.00061 0.00949 -3.13204 3.14133 -0.00581 -0.00936 3.12668 -0.00245 3.13742 3.13907 -0.00424 -0.00587 3.13789 3.13743 -0.00199 2.11784 -2.08176 0.01661 -1.02585 1.05774 -3.12708 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 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-0.00043 -0.00038 -0.00024 -0.00029 -0.00024 -0.00023 -0.00028 -0.00023 0.00149 0.00156 0.00138 0.00145 0.00141 0.00148 -0.00044 -0.00044 -0.00039 -0.00041 -0.00040 -0.00036 -0.00047 -0.00046 -0.00042 -0.00089 -0.00097 -0.00095 -0.00103 0.00004 0.00003 0.00012 0.00011 -0.00006 -0.00023 -0.00014 -0.00031 0.00001 -0.00001 0.00002 0.00000 -0.00014 -0.00012 -0.00012 -0.00011 0.00001 0.00004 0.00003 0.00000 0.00003 0.00002 0.00002 -0.00008 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 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-0.00009 -0.00002 0.00003 -0.00001 -0.00012 0.00006 0.00004 0.00013 -0.00010 0.00000 0.00009 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00018 0.00005 0.00013 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00010 -0.00012 -0.00026 -0.00020 0.00000 -0.00011 -0.00009 0.00014 0.00014 0.00017 -0.00003 -0.00002 -0.00009 -0.00008 -0.00027 -0.00028 -0.00019 -0.00020 -0.00044 -0.00047 -0.00044 -0.00032 -0.00035 -0.00031 -0.00026 -0.00029 -0.00025 0.00164 0.00176 0.00155 0.00168 0.00153 0.00166 -0.00072 -0.00072 -0.00069 -0.00069 -0.00070 -0.00066 -0.00072 -0.00073 -0.00069 -0.00075 -0.00076 -0.00086 -0.00086 0.00006 0.00001 0.00006 0.00002 -0.00001 -0.00025 -0.00001 -0.00025 -0.00001 -0.00003 0.00003 0.00001 -0.00009 -0.00012 -0.00007 -0.00010 0.00013 0.00014 0.00012 0.00016 0.00017 0.00015 2.37202 2.59908 2.50663 2.58050 2.58645 2.68570 1.94406 2.64016 1.92367 1.92136 2.94341 2.88050 2.08625 2.10094 2.91587 2.09404 2.09113 2.80679 2.69702 2.68471 2.08792 2.09190 2.09005 2.65037 2.06721 2.07158 2.69208 2.06995 2.86046 2.09058 2.09097 2.08033 2.08848 2.06692 2.07720 2.11945 2.08621 2.17460 2.03222 2.07593 1.97262 1.90230 1.90433 1.91988 1.92884 1.83029 1.95858 1.91646 1.90036 1.92009 1.91561 1.84945 2.16785 2.01034 2.10462 2.11153 2.13877 2.03286 1.93951 1.94491 1.93854 1.88009 1.88022 1.87768 2.08850 2.06937 2.12531 2.17090 1.99822 2.11406 2.09311 2.10240 2.08767 2.11402 2.04493 2.12423 1.94264 1.94199 1.91179 1.86938 1.89937 1.89739 2.17387 2.14889 1.96043 -3.11010 0.00410 -0.00997 -3.12209 0.00135 -3.13478 0.00652 -3.13713 0.01849 -3.12304 -3.09624 0.04541 -3.10316 0.03837 0.00623 -3.13542 3.10933 0.96806 -1.04963 -1.03346 3.10847 1.09078 0.95591 -1.18536 3.08014 -1.50517 1.60544 2.64743 -0.52515 0.63465 -2.53794 3.12790 -1.05829 1.03501 -1.01608 1.08092 -3.10897 1.01240 3.10940 -1.08049 -0.09397 3.03813 3.07595 -0.07515 -3.14100 0.00062 0.00954 -3.13202 3.14133 -0.00606 -0.00936 3.12643 -0.00246 3.13739 3.13911 -0.00423 -0.00597 3.13777 3.13736 -0.00209 2.11797 -2.08162 0.01673 -1.02569 1.05791 -3.12693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005522 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.940165e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 4 8 12 14 16 30 16 31 32 7 8 17 18 10 19 20 9 11 12 21 22 23 13 24 25 14 26 15 27 28 29 1.2552 1.3754 1.3265 1.3655 1.3687 1.4212 1.0287 1.3971 1.018 1.0167 1.5576 1.5243 1.104 1.1118 1.543 1.1081 1.1066 1.4853 1.4272 1.4207 1.1049 1.107 1.106 1.4025 1.0939 1.0962 1.4246 1.0954 1.5137 1.1063 1.1065 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 12 2 2 16 16 16 31 7 7 7 8 8 17 6 6 6 10 10 19 2 2 6 8 8 11 7 7 7 21 21 22 9 9 13 3 3 9 11 11 14 3 3 13 14 14 14 27 27 28 1 1 4 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 8 14 16 30 30 31 32 32 8 17 18 17 18 18 10 19 20 19 20 20 6 9 9 11 12 12 21 22 23 22 23 23 13 24 24 9 25 25 14 26 26 13 15 15 27 28 29 28 29 29 4 5 5 119.6636 118.4257 119.013 121.4319 119.5365 124.5965 116.4356 118.9427 113.0297 108.9907 109.1075 109.9933 110.5204 104.8675 112.2133 109.8063 108.8848 110.0139 109.7576 105.9663 124.2186 115.1812 120.5784 120.9824 122.5422 116.4734 111.1268 111.4316 111.0695 107.7224 107.7296 107.5837 119.663 118.5671 121.7699 124.3837 114.4894 121.1262 119.9272 120.4578 119.6149 121.1238 117.1642 121.7118 111.3052 111.2674 109.5362 107.1073 108.8262 108.7143 124.5523 123.1166 112.3311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 4 4 14 14 12 12 2 2 30 30 31 31 32 32 8 8 8 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 2 2 6 6 8 8 12 12 8 8 11 11 9 9 24 24 11 11 26 26 3 3 3 13 13 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 4 4 8 8 12 12 14 14 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 16 30 6 9 9 25 13 15 1 5 1 5 1 4 1 4 10 19 20 10 19 20 10 19 20 2 9 2 9 2 9 21 22 23 21 22 23 21 22 23 11 12 11 12 13 24 13 24 3 25 3 25 14 26 14 26 3 15 3 15 27 28 29 27 28 -178.1807 0.2465 -0.5716 -178.8758 0.0829 -179.6178 0.3652 -179.7539 1.0611 -178.936 -177.3963 2.6065 -177.7827 2.2145 0.3681 -179.6347 178.1767 55.4931 -60.1141 -59.1943 178.122 62.5148 54.7845 -67.8992 176.4936 -86.3336 91.8838 151.5977 -30.1849 36.2747 -145.5078 179.2565 -60.594 59.341 -58.1773 61.9722 -178.0929 58.0475 178.1971 -61.868 -5.3407 174.115 176.288 -4.2562 -179.9691 0.035 0.5435 -179.4524 179.9852 -0.333 -0.5361 179.1457 -0.1401 179.7612 179.8557 -0.243 -0.3366 179.788 179.7613 -0.1142 121.3432 -119.2762 0.9516 -58.7766 60.604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752730 0.000000 7.069840 4.721411 0.000000 2.365863 1.376198 6.014499 0.000000 2.297731 3.621073 8.294360 2.377875 0.000000 5.113360 2.524011 4.341238 2.933230 5.137475 0.000000 5.541707 3.283669 4.853638 3.456936 5.312978 1.535951 0.000000 4.056784 1.306638 3.774820 2.338433 4.705042 1.510527 2.519120 0.000000 4.874101 2.356650 2.429816 3.655511 5.971302 2.558447 3.477511 1.480721 0.000000 6.821454 4.662447 5.908291 4.608758 6.199125 2.531077 1.525187 3.872787 4.791863 0.000000 4.863387 2.869107 2.809155 4.201862 6.353009 3.777554 4.828214 2.516224 1.407456 6.148570 0.000000 6.090137 3.571097 1.355610 4.787069 7.091460 3.022272 3.549121 2.514262 1.410012 4.693396 2.414688 0.000000 6.056509 4.226146 2.425318 5.576930 7.692646 4.911797 5.871661 3.785160 2.419621 7.139100 1.392585 2.756266 0.000000 7.050554 4.972616 1.364739 6.336060 8.552127 5.114897 5.855403 4.255373 2.775118 7.009229 2.418117 2.338897 1.411317 0.000000 8.384742 6.441137 2.437925 7.810773 9.992436 6.554170 7.236248 5.746688 4.266943 8.320689 3.795762 3.687277 2.529520 1.492319 0.000000 1.209058 2.374783 7.032300 1.440008 1.423136 4.358925 4.731872 3.595606 4.716089 5.877647 4.990402 5.898757 6.305936 7.200250 8.620919 0.000000 6.069024 3.375049 3.926376 3.957188 6.200624 1.110789 2.179797 2.163234 2.631925 2.776691 3.823360 2.755651 4.747950 4.764601 6.114611 5.382354 0.000000 5.088460 2.794080 5.322889 2.765331 4.752917 1.109201 2.189215 2.161853 3.379134 2.753702 4.392748 4.038696 5.613934 5.980120 7.425065 4.181235 1.748398 0.000000 4.863348 3.060941 5.509185 2.929578 4.465247 2.185798 1.107370 2.745935 3.901046 2.169015 5.142867 4.192759 6.282011 6.410219 7.822324 4.013460 3.103017 2.588881 0.000000 5.929598 3.635178 4.191345 4.104595 6.018260 2.176085 1.110050 2.769853 3.297333 2.169472 4.686925 2.996468 5.541089 5.311385 6.606223 5.293666 2.529748 3.102792 1.761708 0.000000 7.338828 5.381252 6.502176 5.265313 6.622084 3.490562 2.175737 4.687183 5.564667 1.097107 6.949038 5.341405 7.896872 7.676094 8.939582 6.407528 3.783248 3.773801 2.502409 2.505155 0.000000 6.795511 4.829052 6.698533 4.507637 5.865164 2.808773 2.186564 4.199665 5.310815 1.095639 6.582083 5.437829 7.678797 7.702251 9.062202 5.738848 3.152190 2.577352 2.549177 3.096887 1.766317 0.000000 7.593267 5.210698 5.659629 5.346451 7.119097 2.803011 2.183686 4.214307 4.882183 1.096943 6.230743 4.574719 7.083087 6.811255 8.031823 6.696125 2.593756 3.099204 3.093878 2.538163 1.764615 1.766019 0.000000 4.191302 2.642237 3.902987 3.828684 5.784206 4.093268 5.238756 2.738069 2.170905 6.571122 1.093932 3.412474 2.164137 3.417322 4.689716 4.418949 4.313234 4.478780 5.397034 5.281669 7.406007 6.854237 6.763292 0.000000 6.479000 3.910402 2.080619 4.935764 7.186723 2.773645 2.893889 2.761806 2.192237 3.877551 3.425065 1.097309 3.852605 3.309479 4.518521 6.130814 2.471724 3.860247 3.662242 2.168114 4.422952 4.744795 3.708924 4.343331 0.000000 6.403162 4.925560 3.402558 6.228726 8.201550 5.864753 6.887328 4.671510 3.411154 8.168939 2.158872 3.843114 1.087219 2.172709 2.752366 6.799347 5.723664 6.476261 7.242756 6.597602 8.946185 8.659109 8.125244 2.500939 4.938966 0.000000 8.896889 6.947459 3.184318 8.298597 10.498014 7.013396 7.857048 6.246180 4.787304 8.880915 4.158183 4.349596 2.848411 2.152456 1.098787 9.127217 6.484806 7.786599 8.494164 7.324930 9.581092 9.550901 8.525253 4.939571 5.214183 2.806620 0.000000 8.419180 6.766628 3.165168 8.141211 10.196201 7.210335 7.829880 6.245122 4.786541 9.014659 4.166092 4.333957 2.862088 2.150087 1.099575 8.796925 6.900086 8.093301 8.299527 7.165880 9.584564 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10.722326 6.903771 7.407232 6.242973 4.793690 8.410380 4.596261 3.877634 3.461168 2.148873 1.100861 9.448895 6.412474 7.866626 8.041036 6.649243 8.928336 9.248689 8.047931 5.587494 4.473271 3.838965 1.794931 1.793839 0.000000 3.269472 2.103780 6.386703 1.028736 2.491517 2.510225 3.018583 2.583049 4.052120 3.882161 4.818939 5.070404 6.203645 6.863769 8.377092 2.125902 3.523707 1.985112 2.584248 3.907505 4.612617 3.569250 4.622501 4.534994 5.052318 6.938224 8.836138 8.823286 8.824994 0.000000 3.263205 3.932991 8.592525 2.560171 1.017955 4.757928 4.996634 4.775937 6.186905 5.561419 6.705595 7.306731 8.105947 8.942522 10.442887 2.145506 5.745444 4.070113 4.284183 5.915333 6.070472 4.968584 6.437375 6.156610 7.327416 8.679990 10.850343 10.810226 10.977430 2.279577 0.000000 2.539472 4.449076 9.286494 3.265176 1.016726 5.981277 6.333043 5.591805 6.824416 7.122203 6.992362 8.111268 8.342241 9.389379 10.833579 2.061660 6.981485 5.419036 5.556925 7.118415 7.618025 6.635383 7.995695 6.212085 8.341989 8.712288 11.148315 11.106260 11.510054 3.505216 1.752624 0.000000 0.7160672 0.2702396 0.2002254 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= 185 185 185 185 185 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7318 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.07D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -721.676066441891 -721.601404106695 0.074662335196 -721.913311782184 -0.311907675489 -721.913990829751 -0.000679047567 -721.997152052371 -0.083161222620 -722.033443278663 -0.036291226293 -722.034211253660 -0.000767974997 -722.034690176154 -0.000478922494 -722.034705884589 -0.000015708434 -722.034707542257 -0.000001657668 -722.034683158100 0.000024384157 -722.034683189504 -0.000000031404 -722.034683346505 -0.000000157001 -722.034683432644 -0.000000086139 -722.034683441015 -0.000000008371 -722.034683441537 -0.000000000521 -722.034683441578 -0.000000000041 -722.034683441574 0.000000000004 -722.034683442 18 7.190931889830e+02 -3.769721409773e+03 1.284938322183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23989448e+00 1.21472602e+00 1.14665885e+00 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025742287 -0.053769839 -0.021473568 0.000702075 -0.013184342 0.003307018 0.005281144 0.004825713 -0.003448325 -0.006942114 -0.001816043 -0.010853535 0.009477527 -0.002186619 0.004161801 0.000754013 0.000236176 0.007766547 -0.000496319 0.003243393 -0.006451340 0.010724854 0.003029952 0.004826143 -0.008870800 0.004280374 -0.002517068 -0.000988558 0.006514875 -0.003535596 -0.006489119 -0.009247381 0.002834767 0.002510773 0.002219651 0.002180114 0.002371700 -0.002132790 -0.000723431 0.000891405 0.004802599 -0.001590737 0.013726909 0.001825407 -0.003404793 -0.033689464 0.052674219 0.021898951 -0.001585373 -0.002115898 -0.004188644 -0.004201557 -0.000043922 -0.001413421 -0.000819063 -0.000427188 -0.000319290 -0.001851406 -0.000212896 0.001669292 -0.001533841 0.003431700 -0.004165117 -0.005398994 -0.000985438 0.004651843 0.005096181 0.001362140 0.002810597 -0.001830433 0.001477662 -0.000270344 0.000544418 -0.000915381 0.000497360 0.002636539 -0.004428659 0.001369340 0.001817071 -0.003246841 0.003976295 0.000645290 -0.004865373 -0.001479726 -0.003912567 0.001302833 0.000346412 -0.003334958 -0.000160380 0.002810486 -0.001369402 0.013175734 0.006965368 0.000391784 -0.004663437 -0.006237398 0.053769839 0.010372493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.048715847804 -722.048811430251 -0.000095582448 -722.048811803491 -0.000000373239 -722.048801303832 0.000010499659 -722.048800653663 0.000000650168 -722.048801530058 -0.000000876394 -722.048801517231 0.000000012826 -722.048801542902 -0.000000025670 -722.048801544034 -0.000000001132 -722.048801544113 -0.000000000079 -722.048801544086 0.000000000027 -722.048801544105 -0.000000000020 -722.048801544 12 7.185614637450e+02 -3.753418474336e+03 1.277099952614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732199 -14.066085 -14.039913 -14.027666 -13.990920 -10.035428 -9.952367 -9.941764 -9.932049 -9.922956 -9.921049 -9.914179 -9.911257 -9.907972 -9.898781 -9.885510 -0.973672 -0.924023 -0.859492 -0.840495 -0.784940 -0.728206 -0.721520 -0.707625 -0.656499 -0.631215 -0.594772 -0.561898 -0.559140 -0.543123 -0.541671 -0.517635 -0.481220 -0.455474 -0.444364 -0.423667 -0.422777 -0.407018 -0.406086 -0.384380 -0.380369 -0.377731 -0.356561 -0.352019 -0.350196 -0.345118 -0.332332 -0.325062 -0.323953 -0.314849 -0.311043 -0.302806 -0.258429 -0.240318 -0.232479 -0.231602 -0.214818 -0.196528 -0.193457 -0.079205 -0.051103 -0.010143 0.011073 0.016879 0.060227 0.080366 0.090052 0.093406 0.096907 0.108809 0.114962 0.117366 0.120439 0.132927 0.138187 0.147464 0.147601 0.159623 0.160296 0.164396 0.167852 0.169786 0.194027 0.196390 0.199381 0.203490 0.222841 0.228353 0.237348 0.246160 0.254880 0.257161 0.265247 0.265442 0.271306 0.279630 0.290740 0.294677 0.303471 0.306810 0.309807 0.324518 0.330983 0.339969 0.354702 0.358838 0.366983 0.372411 0.378904 0.383184 0.396131 0.401896 0.405278 0.415930 0.418843 0.434950 0.446560 0.452683 0.461671 0.467641 0.485586 0.489440 0.501666 0.519558 0.540282 0.547011 0.564377 0.579673 0.586064 0.595071 0.628404 0.646911 0.651375 0.659876 0.665187 0.677006 0.715372 0.726664 0.783191 0.786429 0.795888 0.820069 0.851963 0.853241 0.875169 0.878711 0.911192 0.922981 0.946875 0.952460 0.967320 0.988447 0.993243 1.015660 1.029390 1.039637 1.043468 1.067894 1.079597 1.094462 1.110996 1.128305 1.136059 1.141056 1.189954 1.221926 1.270767 1.272637 1.292415 1.312224 1.351106 1.402834 1.445024 1.483488 1.559351 1.653139 22.342897 22.354579 22.490345 22.539247 22.576873 22.619258 22.632194 22.644640 22.646729 22.693940 22.754303 31.417234 31.434717 31.541906 31.557262 41.540471 29.117788 22.045790 22.045861 22.046642 22.046022 15.961250 15.954646 15.956641 15.953963 15.953696 15.956492 15.958941 15.954074 15.954226 15.957673 15.955503 2.226211 2.311365 1.817587 2.108051 1.871769 1.425867 1.801478 1.608924 1.495618 1.476381 1.724721 1.575143 1.563476 1.557156 1.432304 1.510684 1.402919 1.448001 1.200667 1.235074 1.370254 1.338243 1.283054 1.135052 1.207567 1.006770 2.100088 1.299546 1.470766 1.206291 1.278467 1.249986 1.259026 1.419162 1.398833 1.106253 1.404859 1.247384 1.956968 1.960283 2.398512 1.882932 1.687832 1.730478 1.561455 1.795478 1.810483 1.857815 1.312739 1.139247 1.339719 1.654337 1.308645 1.158949 1.293575 1.152242 1.231485 1.660496 1.308374 2.047923 1.303096 1.276254 1.126041 1.273368 1.189877 1.328049 1.401881 1.108515 1.283239 1.450391 1.436116 1.350029 1.430191 1.230305 1.342587 1.480500 1.387869 1.438982 1.282550 1.381686 1.458539 1.451018 1.721760 1.597167 1.930688 1.413267 1.704588 1.709058 1.483930 1.634870 1.805206 1.816635 1.661245 1.852653 2.515701 2.227601 2.251797 2.206279 2.491813 2.096860 2.006542 2.518217 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-0.000023215 -0.000046391 0.000000719 0.000001414 0.000005224 -0.000005312 0.000003627 0.000004246 0.000001035 -0.000004025 -0.000006663 0.000002703 0.000001100 -0.000000896 -0.000008853 0.000001264 -0.000001738 -0.000010101 -0.000003800 0.000003609 -0.000009248 0.000002754 0.000003369 -0.000005406 -0.000003382 0.000000811 0.000008254 0.000003156 0.000000305 -0.000009576 0.000001198 -0.000002558 0.000005612 -0.000000914 -0.000000871 0.000000236 -0.000000292 -0.000002456 -0.000003274 0.000000966 -0.000000123 -0.000004265 -0.000012284 0.000008954 0.000005904 0.000000333 0.000008940 0.000008683 -0.000006338 -0.000003308 0.000007684 204.14389999999992 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000281996 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10174.inp" -scrdir="/scratch/" chk=000281996-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 000281996 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000083 0.000025 0.090442 0.017603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.793705e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1035.7082577313 192 448 192 59 59 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 32 32 32 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 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.805353 0.000000 7.373848 4.838327 0.000000 2.370411 1.375438 6.105547 0.000000 2.333205 3.617326 8.432197 2.341038 0.000000 5.109864 2.521296 4.391391 2.865121 4.979055 0.000000 5.719971 3.368757 4.959747 3.502911 5.343935 1.557572 0.000000 4.130206 1.326458 3.821664 2.336064 4.676324 1.524275 2.570415 0.000000 4.985732 2.375346 2.464598 3.662350 5.976866 2.614024 3.486846 1.485326 0.000000 6.936421 4.738403 6.018394 4.625766 6.136066 2.573746 1.543025 3.937850 4.847956 0.000000 4.782058 2.786773 2.832101 4.158648 6.285337 3.923833 4.762984 2.534863 1.427187 6.198632 0.000000 6.387680 3.695084 1.365538 4.875480 7.215653 3.028575 3.685446 2.548490 1.420694 4.803332 2.421356 0.000000 6.041394 4.188049 2.432783 5.560538 7.666776 5.059635 5.816879 3.813022 2.446461 7.197014 1.402523 2.755147 0.000000 7.227054 5.028885 1.368710 6.387660 8.628691 5.231977 5.882159 4.304665 2.819555 7.101441 2.447456 2.348923 1.424565 0.000000 8.592902 6.519618 2.460974 7.885430 10.101424 6.694363 7.281366 5.817441 4.332704 8.433417 3.846063 3.719336 2.566639 1.513698 0.000000 1.255246 2.409902 7.241124 1.421159 1.397116 4.285956 4.829028 3.625124 4.780393 5.903195 4.944181 6.099232 6.309543 7.329751 8.780737 0.000000 6.035017 3.360293 3.952491 3.863772 5.983470 1.104004 2.182659 2.166328 2.734874 2.802477 4.124996 2.675596 5.054054 4.966195 6.342091 5.271707 0.000000 4.927344 2.742443 5.370368 2.610192 4.413817 1.111755 2.189910 2.178872 3.470005 2.772674 4.651990 4.019768 5.872013 6.154918 7.627136 3.949886 1.756326 0.000000 5.100366 3.159653 5.625046 3.031381 4.611979 2.196272 1.108116 2.792021 3.871893 2.186147 4.949326 4.364305 6.103127 6.375153 7.801581 4.189324 3.099499 2.577296 0.000000 6.222410 3.749323 4.314597 4.190266 6.157511 2.183175 1.106573 2.812604 3.266869 2.181703 4.505596 3.190547 5.367062 5.272114 6.583996 5.489416 2.520457 3.097139 1.768338 0.000000 7.544873 5.486948 6.630932 5.333720 6.674918 3.537633 2.197871 4.759962 5.597150 1.104873 6.898478 5.498770 7.846957 7.712609 8.989237 6.521525 3.812691 3.798772 2.529698 2.524173 0.000000 6.790671 4.867546 6.799581 4.472048 5.669537 2.848697 2.203311 4.257652 5.383418 1.106980 6.700327 5.517632 7.808733 7.832904 9.218291 5.652707 3.181662 2.592822 2.559568 3.111476 1.786272 0.000000 7.669538 5.265015 5.743806 5.327194 6.991415 2.832835 2.197999 4.263218 4.952950 1.106000 6.366747 4.627784 7.232645 6.946817 8.194458 6.676030 2.610408 3.111297 3.111119 2.548333 1.785562 1.785601 0.000000 3.860816 2.434927 3.925901 3.706613 5.605606 4.248476 5.105482 2.732838 2.174083 6.583603 1.093917 3.414498 2.186163 3.452155 4.748689 4.219165 4.660375 4.795163 5.083791 5.009044 7.282353 6.958810 6.894109 0.000000 6.894751 4.100875 2.075442 5.079936 7.388390 2.686103 3.174805 2.803963 2.197777 4.026909 3.434137 1.096232 3.849844 3.309671 4.536397 6.418236 2.077832 3.685167 4.057462 2.681067 4.724581 4.796445 3.686853 4.347737 0.000000 6.280070 4.854183 3.414369 6.191079 8.135441 6.043991 6.803275 4.704925 3.445108 8.222931 2.173568 3.850086 1.095369 2.184363 2.781830 6.745366 6.098244 6.799123 6.995853 6.367103 8.856097 8.808034 8.302482 2.533770 4.944111 0.000000 8.843901 6.929875 3.210171 8.295836 10.457161 7.260191 8.018028 6.316294 4.853545 9.177557 4.207808 4.382113 2.887109 2.175322 1.106287 9.114723 6.882577 8.105436 8.538335 7.415761 9.812926 9.889791 8.920160 4.997935 5.233387 2.835531 0.000000 8.805664 6.908509 3.197719 8.271846 10.419329 7.280883 7.719722 6.319976 4.856937 8.936930 4.217041 4.374689 2.898505 2.175001 1.106487 9.080383 7.047482 8.251341 8.131224 6.951116 9.399996 9.763030 8.785493 5.009976 5.218596 2.855551 1.779986 0.000000 9.375143 7.107427 2.513245 8.441937 10.722325 6.903771 7.407231 6.242973 4.793690 8.410379 4.596261 3.877634 3.461168 2.148872 1.100862 9.448894 6.412473 7.866626 8.041036 6.649242 8.928336 9.248689 8.047931 5.587494 4.473270 3.838965 1.794931 1.793839 0.000000 3.269472 2.103781 6.386704 1.028736 2.491516 2.510225 3.018584 2.583049 4.052120 3.882161 4.818939 5.070404 6.203645 6.863769 8.377092 2.125901 3.523708 1.985112 2.584249 3.907506 4.612618 3.569250 4.622501 4.534995 5.052319 6.938224 8.836139 8.823287 8.824994 0.000000 3.263206 3.932992 8.592526 2.560172 1.017956 4.757928 4.996635 4.775937 6.186906 5.561420 6.705595 7.306731 8.105947 8.942523 10.442887 2.145507 5.745445 4.070114 4.284183 5.915334 6.070472 4.968584 6.437375 6.156611 7.327417 8.679990 10.850344 10.810227 10.977430 2.279577 0.000000 2.539472 4.449076 9.286494 3.265175 1.016727 5.981277 6.333043 5.591804 6.824416 7.122203 6.992361 8.111268 8.342240 9.389379 10.833579 2.061660 6.981485 5.419036 5.556926 7.118415 7.618025 6.635383 7.995694 6.212085 8.341989 8.712288 11.148315 11.106260 11.510054 3.505215 1.752625 0.000000 C11H16N4O 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 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:10,15,7,6,13,11,12,14,9,8,16,5,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:32O1N2N2NNCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s2;;;s6;s2s6;s8;s7;s9;s3s9;s11;s3s13;s14;s1s4s5;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s15;s15;s15;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7160672 0.2702396 0.2002254 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= 8256 NPrTT= 42000 LenC2= 7318 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.07D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -721.694982625771 -721.546281415848 0.148701209922 -721.919821335381 -0.373539919533 -721.950411243802 -0.030589908421 -722.022228007344 -0.071816763541 -722.047237801511 -0.025009794167 -722.048630251097 -0.001392449586 -722.048738701435 -0.000108450338 -722.048761548023 -0.000022846589 -722.048764594195 -0.000003046172 -722.048774658191 -0.000010063996 -722.048774385614 0.000000272577 -722.048774793255 -0.000000407641 -722.048774808214 -0.000000014959 -722.048774822054 -0.000000013840 -722.048774822506 -0.000000000452 -722.048774822551 -0.000000000045 -722.048774822579 -0.000000000029 -722.048774823 18 7.185615725566e+02 -3.753418715032e+03 1.277100109922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 6.57D+02 2.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 2.17D+02 3.12D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 4.47D-01 7.88D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 2.95D-04 1.92D-03. 59 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 3.60D-08 1.82D-05. 7 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 2.26D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 6.24D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.133 -3.032 164.016 -3.092 -8.656 83.281 462.914 -32.972 319.098 -4.601 -29.865 133.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1606.800S 2018-04-25T09:27:58.000+02:00 -18.73219 -14.06608 -14.03991 -14.02766 -13.99092 -10.03542 -9.95236 -9.94176 -9.93205 -9.92295 -9.92105 -9.91418 -9.91126 -9.90797 -9.89878 -9.88551 -0.97367 -0.92402 -0.85949 -0.84049 -0.78494 -0.72821 -0.72152 -0.70762 -0.65650 -0.63121 -0.59477 -0.56190 -0.55914 -0.54312 -0.54167 -0.51763 -0.48122 -0.45547 -0.44436 -0.42367 -0.42278 -0.40702 -0.40608 -0.38438 -0.38037 -0.37773 -0.35656 -0.35202 -0.35019 -0.34512 -0.33233 -0.32506 -0.32395 -0.31485 -0.31104 -0.30281 -0.25843 -0.24032 -0.23248 -0.23160 -0.21481 -0.19653 -0.19346 -0.07920 -0.05110 -0.01014 0.01107 0.01688 0.06023 0.08037 0.09005 0.09341 0.09690 0.10881 0.11496 0.11737 0.12044 0.13293 0.13818 0.14747 0.14760 0.15962 0.16029 0.16440 0.16785 0.16979 0.19403 0.19639 0.19938 0.20349 0.22284 0.22836 0.23736 0.24617 0.25488 0.25717 0.26525 0.26545 0.27131 0.27965 0.29074 0.29470 0.30348 0.30680 0.30981 0.32452 0.33099 0.33997 0.35471 0.35885 0.36697 0.37242 0.37890 0.38319 0.39614 0.40191 0.40528 0.41593 0.41884 0.43495 0.44657 0.45269 0.46168 0.46765 0.48560 0.48945 0.50167 0.51956 0.54029 0.54702 0.56438 0.57968 0.58607 0.59508 0.62841 0.64692 0.65139 0.65987 0.66520 0.67703 0.71538 0.72666 0.78319 0.78643 0.79589 0.82007 0.85196 0.85324 0.87517 0.87870 0.91120 0.92298 0.94687 0.95247 0.96732 0.98844 0.99323 1.01566 1.02939 1.03965 1.04347 1.06789 1.07960 1.09446 1.11100 1.12832 1.13606 1.14106 1.18995 1.22193 1.27077 1.27264 1.29242 1.31222 1.35111 1.40284 1.44502 1.48349 1.55934 1.65318 22.34290 22.35458 22.49035 22.53925 22.57687 22.61926 22.63220 22.64464 22.64673 22.69394 22.75430 31.41724 31.43472 31.54191 31.55726 41.54047 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 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247605 0.007324 -0.023753 -0.397258 -0.650010 -0.535033 -0.368743 0.093762 0.336938 -0.675597 -0.284522 -0.547595 -0.298275 0.140030 -0.777278 0.298898 0.239853 0.195137 0.207883 0.236295 0.229307 0.200741 0.218404 0.298898 0.235168 0.235834 0.227382 0.228015 0.252515 0.275893 0.301090 0.346302 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N C C C C C C C C C C C -0.247605 0.007324 -0.023753 -0.121365 -0.002618 -0.100043 0.075435 0.093762 0.336938 -0.027145 0.014376 -0.312427 -0.062441 0.140030 -0.069365 0.298898 0.00000 1.49286161e+00 1.48461589e+00 -2.53991507e-01 2.61133132e+02 -3.03182966e+00 1.64015993e+02 -3.09206907e+00 -8.65648599e+00 8.32805612e+01 -13.1718 -6.6199 0.0004 0.0005 0.0007 1.6363 25.7889 31.0763 43.7694 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7397 30.8686 43.7323 47.2190 54.7855 70.4344 89.5937 113.4660 171.5227 203.3534 219.4585 224.1072 261.7415 282.8777 289.1017 337.7517 362.3835 368.4157 406.5655 445.4467 483.8518 495.3071 508.5745 547.9459 588.6365 614.5640 633.2643 667.6122 709.5323 731.6868 746.1301 756.8493 815.8150 859.7487 872.1771 884.6838 909.2613 930.7870 976.8621 990.0014 1012.0149 1016.9931 1042.0825 1047.2056 1051.0204 1088.4236 1100.0913 1135.1199 1148.2589 1217.8732 1249.3439 1275.0047 1283.1055 1289.3897 1302.8812 1318.1330 1328.8933 1338.6518 1358.8878 1389.8671 1392.0171 1455.1200 1467.5449 1469.1941 1474.1395 1477.6653 1482.9377 1491.2977 1522.1707 1533.0663 1563.6078 1593.4693 1604.4818 1684.1886 2953.5794 2973.7689 2980.6025 2985.2653 3029.8106 3050.4860 3057.2915 3071.8035 3078.6773 3115.6856 3121.8789 3138.9914 3169.0458 3402.7280 3538.1758 3695.6748 3.9927 3.9922 3.3585 1.3538 2.4266 4.9700 1.6839 4.0462 4.2713 3.4033 1.9873 1.2865 4.6042 3.2999 2.0962 2.8277 2.9713 3.0290 3.1084 3.1978 1.5703 1.8850 2.6384 1.5925 3.9607 4.7558 7.5380 5.9890 8.4502 1.6039 2.7677 1.8422 5.0476 1.4686 1.4311 1.8220 1.4966 2.7870 1.5385 3.9522 1.3566 2.1696 2.5206 1.5948 2.7248 2.1710 1.9205 2.0730 1.8776 1.4553 2.6359 1.3588 1.1849 2.4846 1.7400 7.7142 2.1833 1.5004 2.4180 1.2640 1.2112 1.1923 1.4993 1.0472 1.0430 1.0623 1.3618 1.5362 1.3663 4.3460 7.7129 6.0412 1.2324 5.4225 1.0692 1.0363 1.0382 1.0628 1.0944 1.0951 1.0971 1.1007 1.0994 1.0980 1.0901 1.0900 1.0966 1.0745 1.0460 1.1035 0.0016 0.0022 0.0038 0.0018 0.0043 0.0145 0.0080 0.0307 0.0740 0.0829 0.0564 0.0381 0.1858 0.1556 0.1032 0.1901 0.2299 0.2422 0.3027 0.3738 0.2166 0.2725 0.4021 0.2817 0.8086 1.0583 1.7810 1.5727 2.5065 0.5059 0.9078 0.6217 1.9793 0.6396 0.6414 0.8402 0.7290 1.4226 0.8650 2.2823 0.8186 1.3221 1.6127 1.0304 1.7734 1.5153 1.3694 1.5737 1.4586 1.2717 2.4240 1.3014 1.1493 2.4337 1.7403 7.8970 2.2716 1.5841 2.6307 1.4387 1.3828 1.4874 1.9025 1.3318 1.3355 1.3666 1.7644 2.0129 1.8652 6.0181 11.1103 9.0378 1.8692 9.0622 5.4957 5.3992 5.4343 5.5805 5.9189 6.0039 6.0418 6.1195 6.1392 6.2802 6.2598 6.3278 6.4889 7.3299 7.7149 8.8799 13.9477 8.1206 1.7336 0.3591 0.6490 6.8256 0.3052 0.0587 2.2907 1.5675 1.4604 0.3533 0.5608 3.5409 8.3578 1.4125 3.8877 50.1198 18.3984 24.7871 160.6008 72.3311 5.6427 95.2546 10.7592 8.0249 1.4521 6.4524 17.2615 6.7872 4.3688 1.3344 0.4699 21.4856 11.3129 7.9585 4.0818 2.5758 12.3377 14.3940 1.7259 2.8312 32.5858 9.8622 15.0689 20.7383 3.4542 86.4966 99.2613 8.3305 5.3652 3.1842 3.9570 525.0107 5.8344 0.0805 23.5445 4.5064 43.0170 18.8525 11.0443 28.9017 343.3413 15.5197 2.4843 50.3462 57.1464 25.9870 43.0301 54.1735 38.3205 72.3350 113.5180 270.7240 27.4734 39.9799 26.7745 23.3465 3.3811 7.6595 20.3808 65.9222 41.7689 10.7120 36.0892 11.1752 3.8749 11.1999 60.8631 47.5069 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.06 0.31 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 -0.01 -0.06 0.00 -0.05 -0.27 0.01 0.02 0.03 -0.02 -0.03 0.06 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.02 -0.01 0.13 0.01 0.01 0.04 0.00 0.00 -0.07 0.01 0.01 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.03 0.03 0.02 0.04 0.04 -0.03 -0.05 0.06 -0.03 -0.06 0.05 -0.05 -0.05 0.15 -0.01 0.02 0.15 -0.01 0.01 0.13 0.01 0.02 0.09 -0.01 -0.01 -0.12 0.01 0.02 0.09 0.01 -0.03 -0.01 0.00 0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.01 -0.05 0.01 -0.14 -0.78 0.00 -0.04 -0.17 0.02 0.06 0.15 -0.02 0.00 0.02 -0.02 0.01 0.19 -0.02 0.02 0.00 -0.01 0.05 -0.04 -0.03 -0.01 -0.01 0.11 -0.01 -0.04 -0.03 0.00 0.01 -0.03 -0.01 0.01 0.15 -0.04 -0.10 -0.03 -0.04 -0.19 -0.02 0.01 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