Gaussian 09 GINC-KIMIK2069 CBGUSER 000291405 EM64L-G09RevD.01 11-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 264.1940999999998 0 1 AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15862.inp" -scrdir="/scratch/" chk=000291405.chk nprocshared=4 mem=3GB #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 000291405 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 3 3 9 21 7 8 10 13 14 15 11 22 12 23 11 12 16 24 25 26 17 27 18 28 19 29 17 30 31 20 21 20 32 33 1.2208 1.2208 1.4766 1.1561 1.4074 1.4088 1.4703 1.4713 1.4046 1.4056 1.3931 1.0905 1.3921 1.0905 1.4039 1.4048 1.343 1.0942 1.096 1.0959 1.3427 1.0943 1.4024 1.0907 1.3974 1.0903 1.463 1.0949 1.0941 1.405 1.4349 1.3966 1.0907 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 7 7 8 13 13 14 5 5 11 5 5 12 3 3 11 5 5 16 7 7 9 8 8 9 6 6 17 6 6 18 6 6 19 10 10 17 13 13 16 14 14 20 15 15 20 18 18 19 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 9 9 8 10 10 14 15 15 11 22 22 12 23 23 11 12 12 16 24 24 9 25 25 9 26 26 17 27 27 18 28 28 19 29 29 17 30 30 16 31 31 20 21 21 20 32 32 19 33 33 124.6978 117.6498 117.6524 119.7261 121.0146 119.2564 119.2331 121.1794 119.5845 120.3378 119.9185 119.7405 120.3412 119.9239 119.7334 119.4788 119.4494 121.0717 123.462 114.8575 121.6769 119.2653 121.0098 119.7249 119.2557 121.0498 119.6945 123.4511 114.8381 121.7085 119.5992 120.3427 120.0566 120.349 119.8291 119.8194 122.54 121.1863 116.2708 122.4561 121.2283 116.3131 120.77 119.5731 119.6569 120.4308 119.8281 119.7411 119.2643 120.2313 120.5043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 4 4 21 21 18 18 28 28 -1 -2 180.0076 estimate D2E/DX2|estimate D2E/DX2 179.9981 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 D67 D68 D69 D70 D71 D72 1 1 2 2 8 8 10 10 7 7 10 10 7 7 8 8 14 14 15 15 13 13 15 15 13 13 14 14 5 5 22 22 5 5 23 23 3 3 12 12 3 3 11 11 5 5 24 24 6 6 27 27 6 6 28 28 6 6 29 29 10 10 30 30 14 14 21 21 15 15 32 32 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 11 12 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 8540 LenP2D= 27521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00425 0.00676 0.00907 0.01255 0.01627 0.01745 0.01760 0.01908 0.01978 0.02014 0.02035 0.02043 0.02044 0.02050 0.02053 0.02060 0.02076 0.02077 0.02084 0.02091 0.02101 0.02108 0.02122 0.02129 0.02130 0.02250 0.02769 0.02838 0.05993 0.07537 0.09480 0.15350 0.15862 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16039 0.16120 0.20372 0.21992 0.22001 0.22017 0.22028 0.22244 0.22820 0.23249 0.23482 0.23508 0.24997 0.24999 0.25009 0.25717 0.25970 0.26992 0.33749 0.33960 0.34136 0.34277 0.34325 0.34339 0.34579 0.34732 0.34740 0.34761 0.34772 0.34783 0.35011 0.35245 0.35736 0.36577 0.40305 0.41360 0.41414 0.41545 0.41727 0.44360 0.44664 0.44858 0.45004 0.45677 0.45987 0.46241 0.47538 0.56555 0.56696 0.72588 0.95021 1.29813 RFO step: Lambda=-1.84630762D-08. 1 2 0.00073140 0.00000024 0.00000015 0.00000001 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 R33 R34 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 D67 D68 D69 D70 D71 D72 2.44543 2.44518 2.78984 2.25984 2.70339 2.70072 2.76487 2.77257 2.68781 2.69905 2.64924 2.06803 2.65280 2.07139 2.67549 2.67045 2.60635 2.07883 2.06575 2.06544 2.60379 2.07933 2.67954 2.07085 2.66033 2.06894 2.73245 2.07763 2.07749 2.68702 2.72334 2.66870 2.06899 2.06753 2.16271 2.05995 2.06053 2.05914 2.15212 2.07193 2.07015 2.15327 2.05977 2.11470 2.09583 2.07265 2.12237 2.07736 2.08345 2.07984 2.08125 2.12209 2.21493 2.01720 2.05105 2.07778 2.12660 2.07881 2.07029 2.12928 2.08362 2.21644 2.01615 2.05059 2.11359 2.08884 2.08075 2.11061 2.09430 2.07828 2.15623 2.09411 2.03285 2.15327 2.09589 2.03403 2.09438 2.09444 2.09437 2.10718 2.09078 2.08523 2.08085 2.09195 2.11038 3.14264 3.14180 -0.00145 3.13968 3.13974 -0.00231 -0.00051 3.14056 3.14098 -0.00114 0.00092 -3.14132 -3.14057 0.00037 -0.00456 3.13788 3.13693 -0.00382 -3.13944 0.00145 0.00173 -3.14056 3.14072 -0.00031 -0.00047 -3.14150 -3.14092 0.00069 0.00025 -3.14132 -0.00020 3.14099 -3.14128 -0.00008 -0.00060 3.14103 -3.14155 0.00008 -3.14152 0.00046 0.00054 -3.14066 -3.14127 0.00029 -0.00014 3.14141 -3.14146 -0.00039 -0.00073 3.14033 3.14090 -0.00015 0.00002 -3.14103 0.00037 -3.14112 3.14140 -0.00008 0.00008 -3.14139 -3.14154 0.00018 -3.14138 -0.00032 0.00072 -3.14140 -0.00004 3.14150 3.14145 -0.00020 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0.00014 -0.00005 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00005 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00017 -0.00004 -0.00021 -0.00016 0.00007 0.00012 0.00013 0.00031 0.00004 0.00021 -0.00018 -0.00012 -0.00009 -0.00004 0.00090 0.00064 0.00081 0.00055 0.00035 0.00042 0.00028 0.00035 -0.00003 -0.00007 0.00003 -0.00001 0.00006 0.00005 0.00000 -0.00001 -0.00001 0.00007 -0.00018 -0.00010 0.00010 0.00002 0.00005 -0.00004 -0.00002 -0.00010 -0.00007 -0.00015 -0.00003 0.00005 0.00003 0.00011 -0.00027 -0.00002 0.00000 0.00024 0.00020 0.00009 0.00013 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00024 -0.00014 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00003 0.00000 0.00002 2.44543 2.44517 2.78998 2.25980 2.70338 2.70074 2.76486 2.77253 2.68784 2.69904 2.64925 2.06804 2.65281 2.07139 2.67549 2.67045 2.60635 2.07886 2.06576 2.06544 2.60379 2.07935 2.67955 2.07086 2.66034 2.06896 2.73249 2.07764 2.07751 2.68704 2.72336 2.66871 2.06900 2.06753 2.16274 2.05995 2.06049 2.05915 2.15208 2.07196 2.07020 2.15322 2.05977 2.11470 2.09580 2.07269 2.12236 2.07735 2.08347 2.07982 2.08127 2.12210 2.21492 2.01721 2.05106 2.07778 2.12662 2.07878 2.07028 2.12928 2.08362 2.21638 2.01617 2.05063 2.11358 2.08884 2.08076 2.11061 2.09427 2.07831 2.15621 2.09410 2.03288 2.15325 2.09586 2.03408 2.09438 2.09444 2.09437 2.10718 2.09078 2.08522 2.08084 2.09198 2.11036 3.14248 3.14176 -0.00166 3.13953 3.13981 -0.00219 -0.00038 3.14087 3.14102 -0.00092 0.00074 -3.14144 -3.14066 0.00034 -0.00365 3.13853 3.13774 -0.00327 -3.13909 0.00188 0.00201 -3.14021 3.14068 -0.00038 -0.00044 -3.14151 -3.14086 0.00075 0.00024 -3.14134 -0.00021 3.14106 -3.14146 -0.00019 -0.00050 3.14104 -3.14150 0.00005 -3.14154 0.00036 0.00047 -3.14081 -3.14129 0.00034 -0.00012 3.14152 3.14145 -0.00042 -0.00074 3.14058 3.14110 -0.00006 0.00015 -3.14101 0.00033 -3.14110 3.14140 -0.00003 0.00006 -3.14139 -3.14154 0.00019 -3.14139 -0.00021 0.00048 -3.14154 -0.00002 3.14149 3.14142 -0.00025 -0.00017 3.14150 3.14128 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000008 0.003836 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.034681e-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 R33 R34 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 3 3 9 21 7 8 10 13 14 15 11 22 12 23 11 12 16 24 25 26 17 27 18 28 19 29 17 30 31 20 21 20 32 33 1.2941 1.2939 1.4763 1.1959 1.4306 1.4292 1.4631 1.4672 1.4223 1.4283 1.4019 1.0944 1.4038 1.0961 1.4158 1.4131 1.3792 1.1001 1.0931 1.093 1.3779 1.1003 1.418 1.0958 1.4078 1.0948 1.446 1.0994 1.0994 1.4219 1.4411 1.4122 1.0949 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 7 7 8 13 13 14 5 5 11 5 5 12 3 3 11 5 5 16 7 7 9 8 8 9 6 6 17 6 6 18 6 6 19 10 10 17 13 13 16 14 14 20 15 15 20 18 18 19 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 9 9 8 10 10 14 15 15 11 22 22 12 23 23 11 12 12 16 24 24 9 25 25 9 26 26 17 27 27 18 28 28 19 29 29 17 30 30 16 31 31 20 21 21 20 32 32 19 33 33 123.9139 118.0267 118.0594 117.9799 123.3071 118.713 118.6111 123.373 118.0159 121.1636 120.0823 118.7541 121.603 119.0242 119.3728 119.166 119.247 121.5871 126.9061 115.5773 117.5166 119.0478 121.8451 119.107 118.6186 121.9987 119.3827 126.9925 115.5171 117.4904 121.0996 119.6819 119.2185 120.9291 119.9945 119.0764 123.543 119.9835 116.4735 123.3731 120.0857 116.5412 119.999 120.0026 119.9984 120.7322 119.7931 119.4747 119.2241 119.8602 120.9157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 4 21 18 28 -1 180.0602 -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 D66 D67 D68 D69 D70 D71 1 1 2 2 8 8 10 10 7 7 10 10 7 7 8 8 14 14 15 15 13 13 15 15 13 13 14 14 5 5 22 22 5 5 23 23 3 3 12 12 3 3 11 11 5 5 24 24 6 6 27 27 6 6 28 28 6 6 29 29 10 10 30 30 14 14 21 21 15 15 32 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 11 12 11 12 11 22 11 22 12 23 12 23 16 24 16 24 17 27 17 27 18 28 18 28 19 29 19 29 9 25 9 25 9 26 9 26 7 25 7 25 8 26 8 26 17 30 17 30 16 31 16 31 20 21 20 21 20 32 20 32 13 31 13 31 19 33 19 33 18 33 18 -0.0831 179.8907 179.894 -0.1322 -0.029 179.941 179.9649 -0.0651 0.0526 -179.9844 -179.9416 0.0214 -0.2612 179.7875 179.7327 -0.2186 -179.8766 0.0833 0.099 -179.9411 179.9499 -0.0178 -0.027 -179.9947 -179.9615 0.0397 0.0142 -179.9846 -0.0116 179.9655 -179.982 -0.0048 -0.0345 179.9676 -179.9974 0.0047 -179.9958 0.0264 0.0311 -179.9467 -179.9814 0.0166 -0.0083 179.9897 180.0076 -0.0226 -0.0419 179.9279 179.9603 -0.0084 0.001 -179.9676 0.0212 -179.9726 179.9891 -0.0048 0.0044 -179.9885 -179.9967 0.0103 -179.9879 -0.0182 0.0413 -179.989 -0.002 179.9946 179.9918 -0.0116 -0.0106 179.9928 179.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162783 0.000000 1.220823 1.220821 0.000000 14.758504 15.468396 14.548347 0.000000 4.953036 4.952907 4.266913 10.671425 0.000000 10.860147 11.159076 10.402465 4.843953 6.288503 0.000000 4.129328 4.723935 3.762778 10.815373 1.407414 6.796418 0.000000 4.723686 4.128248 3.762198 11.880832 1.408775 7.322161 2.435519 0.000000 2.311722 2.311752 1.476646 13.179579 2.790269 8.962856 2.413214 2.413035 0.000000 6.399588 6.391768 5.737032 9.426978 1.470256 4.940265 2.504967 2.484115 4.260402 0.000000 2.737649 3.575078 2.488279 12.117204 2.429435 8.159451 1.393091 2.809693 1.403852 3.780512 0.000000 3.575714 2.737604 2.488733 13.079374 2.429762 8.602339 2.809942 1.392053 1.404817 3.765971 2.445406 0.000000 9.408008 9.757057 8.972166 5.957751 4.938433 1.471338 5.375441 6.036199 7.547579 3.684500 6.721730 7.261294 0.000000 11.670685 12.167086 11.326881 3.502359 7.321432 1.404623 7.634940 8.463431 9.916303 6.036764 8.979630 9.695070 2.481206 0.000000 11.578278 11.635491 10.995295 5.382214 6.796600 1.405579 7.536328 7.635704 9.535682 5.377704 8.897458 8.980416 2.506365 2.428596 0.000000 7.105488 7.340973 6.583536 8.270813 2.478424 3.833968 3.059566 3.632919 5.133350 1.342955 4.413400 4.828724 2.460059 4.866705 4.484159 0.000000 8.560281 8.745354 8.023522 7.084770 3.833810 2.479082 4.482650 4.869339 6.562530 2.461227 5.855403 6.156262 1.342747 3.630037 3.061692 1.463025 0.000000 13.047932 13.491404 12.677582 2.590952 8.605771 2.426003 8.986945 9.697114 11.252313 7.264630 10.344747 10.968258 3.767697 1.402369 2.791264 6.157856 4.827968 0.000000 12.963357 13.013931 12.381357 4.836799 8.165164 2.431750 8.902516 8.986069 10.918047 6.729573 10.272137 10.343297 3.785678 2.805181 1.397444 5.861488 4.420014 2.417192 0.000000 13.652555 13.889112 13.169570 3.505602 8.986068 2.815001 9.560866 9.937994 11.715196 7.571889 10.937941 11.268837 4.286268 2.440646 2.424908 6.586209 5.156691 1.405018 1.396553 0.000000 13.961734 14.562458 13.684598 1.156052 9.718661 3.736521 9.957770 10.884392 12.289493 8.432326 11.287271 12.114385 4.932755 2.451899 4.226163 7.289983 6.044756 1.434900 3.728887 2.455224 0.000000 4.794899 5.686981 4.639447 10.010386 2.168166 6.295933 1.090483 3.424035 3.403159 2.727119 2.153384 3.900373 4.888548 6.976893 7.195039 2.862137 4.173648 8.345703 8.527128 9.045550 9.214863 0.000000 5.686749 4.793786 4.638919 11.962375 2.169456 7.264305 3.423911 1.090491 3.403153 2.692574 3.900178 2.152383 6.102417 8.503609 7.375267 3.870519 4.880087 9.652047 8.678313 9.737937 10.915944 4.325358 0.000000 7.030366 6.790708 6.266718 9.617842 2.170560 5.094207 3.354913 2.745652 4.815502 1.094166 4.530065 4.097544 4.058332 6.258988 5.294487 2.131665 2.721316 7.364511 6.569400 7.507314 8.588907 3.649164 2.594653 0.000000 2.427471 3.905265 2.694674 12.402755 3.429448 8.730668 2.171393 3.905496 2.167409 4.673754 1.095955 3.432962 7.289157 9.422802 9.586104 5.134488 6.549666 10.806051 10.946235 11.509775 11.646175 2.498695 4.995987 5.473938 0.000000 3.905122 2.426768 2.694469 14.026347 3.430164 9.453214 3.905704 2.170846 2.167916 4.653430 3.432561 1.095916 8.153675 10.603570 9.722164 5.758149 7.021143 11.844519 11.064399 12.061707 13.034303 4.996139 2.498166 4.834293 4.327617 0.000000 9.171580 9.695743 8.843933 5.998424 5.091241 2.171405 5.291747 6.256345 7.483617 4.057527 6.560292 7.361394 1.094306 2.743563 3.355500 2.720048 2.131918 4.103694 4.533618 4.842138 5.077529 4.702450 6.467371 4.663983 7.007213 8.296443 0.000000 11.324846 12.008049 11.090864 3.482970 7.272551 2.170348 7.383026 8.513005 9.727590 6.111418 8.680231 9.661870 2.696039 1.090687 3.420723 4.885086 3.874580 2.165271 3.895845 3.426827 2.674146 6.609345 8.690893 6.478545 9.006214 10.629070 2.598840 0.000000 11.146828 11.022436 10.472143 6.472433 6.293533 2.165368 7.193163 6.974741 9.017009 4.887956 8.520737 8.334638 2.727649 3.416688 1.090254 4.174286 2.862916 3.881484 2.157949 3.410135 5.316382 7.006544 6.598834 4.700398 9.300488 8.997190 3.649841 4.322863 0.000000 6.771233 7.239411 6.387531 8.302435 2.735992 4.143121 2.879460 3.959737 5.015548 2.127227 4.139427 4.953096 2.672513 5.000654 4.998861 1.094885 2.181105 6.366870 6.364352 6.957937 7.389317 2.501504 4.397009 3.108249 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3.456310 9.661401 9.591576 11.640404 7.348854 11.049032 10.990496 4.716470 3.915207 2.170777 6.599529 5.162194 3.436680 1.094862 2.171320 4.647187 9.343974 9.195716 6.956971 11.774577 11.673187 5.618486 5.010999 2.483864 7.242483 4.644611 0.000000 14.997219 15.287327 14.496657 3.545154 10.243016 3.957660 10.822559 11.245023 13.034802 8.823679 12.221816 12.602932 5.423954 3.449265 3.445770 7.782193 6.376668 2.183569 2.186102 1.094090 2.703777 10.275970 11.034993 8.692360 12.779933 13.408879 5.953987 4.347050 4.339587 8.122230 6.250795 2.513088 0.000000 1.2789981 0.0681226 0.0646777 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= 215 215 215 215 215 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 8440 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.238220414020 -913.352601036576 -0.114380622557 -913.478632551245 -0.126031514668 -911.676342160843 1.802290390401 -913.449461627042 -1.773119466198 -913.565307369699 -0.115845742657 -913.621875051802 -0.056567682103 -913.627504182958 -0.005629131156 -913.628729527037 -0.001225344080 -913.628890238869 -0.000160711832 -913.628936318863 -0.000046079994 -913.628938187975 -0.000001869112 -913.628887297043 0.000050890932 -913.628887121005 0.000000176039 -913.628887450479 -0.000000329474 -913.628887497550 -0.000000047071 -913.628887533426 -0.000000035876 -913.628887539986 -0.000000006560 -913.628887540257 -0.000000000271 -913.628887540241 0.000000000016 -913.628887540265 -0.000000000024 -913.628887540 21 9.103727658239e+02 -4.747065354844e+03 1.613064454206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.92080889e-01 1.74197946e+00 3.59580933e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021290595 -0.094298338 -0.002154374 0.060961886 0.073959830 0.012959206 -0.067053252 0.016575407 -0.009048033 -0.060618316 -0.063965054 -0.011974863 -0.012373955 0.005164203 -0.002726407 0.010851758 -0.006048237 0.002321425 -0.002692393 -0.006368951 0.002290691 0.001020771 0.004951283 -0.002968370 -0.009700709 0.002739823 -0.001086618 0.024361877 0.008149642 -0.008037133 0.007877105 -0.013056419 0.001214842 0.013531813 0.007697372 0.002400251 -0.023700752 -0.008065796 0.007918342 0.001434462 -0.003874705 0.003027745 0.003085656 0.008302772 -0.001841841 -0.029973553 -0.005905051 0.003098921 0.029836906 0.005040368 -0.002898428 -0.008533904 -0.010198867 -0.001785031 -0.003033825 0.010792312 -0.000776869 -0.009175590 0.005718330 -0.001084505 0.055709901 0.059272764 0.010952801 -0.002012294 -0.001512691 -0.001309997 -0.001378356 0.002805943 0.000004043 -0.004688542 0.004259398 0.001020051 0.000839847 0.001844044 -0.000116809 -0.000135532 -0.002003251 0.000050216 0.004850208 -0.004034728 -0.000801561 0.000654433 -0.002620845 -0.000040438 0.002592129 0.001774553 0.001426380 0.002517996 -0.001687933 0.001748029 -0.002622957 0.002109166 -0.001965786 -0.001057025 0.002708498 0.000346175 -0.002666389 -0.000224839 -0.000162057 0.094298338 0.020890818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.658510042821 -913.658538243494 -0.000028200673 -913.658538613757 -0.000000370263 -913.658538661423 -0.000000047666 -913.658538795444 -0.000000134021 -913.658538805089 -0.000000009645 -913.658538805488 -0.000000000398 -913.658538805729 -0.000000000241 -913.658538805749 -0.000000000020 -913.658538805724 0.000000000025 -913.658538806 10 9.091454665736e+02 -4.705213713241e+03 1.592853057326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 402653184 MDV= 24466233 LenX= 24466233 LenY= 24411036 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797831 -18.797784 -14.208868 -14.029332 -9.979907 -9.972251 -9.961509 -9.957130 -9.955776 -9.947393 -9.947296 -9.944459 -9.944366 -9.943789 -9.943638 -9.942921 -9.942740 -9.941853 -9.941527 -9.941118 -9.940790 -1.106068 -0.950684 -0.851367 -0.825519 -0.820432 -0.779340 -0.758995 -0.732510 -0.723565 -0.714413 -0.691167 -0.647898 -0.614556 -0.595870 -0.589058 -0.566697 -0.548467 -0.531864 -0.511531 -0.495416 -0.473356 -0.468136 -0.466785 -0.460144 -0.451108 -0.436517 -0.427834 -0.422786 -0.413401 -0.409421 -0.402089 -0.382201 -0.379946 -0.368673 -0.365732 -0.354030 -0.349498 -0.340128 -0.338548 -0.330870 -0.320206 -0.312789 -0.308008 -0.292840 -0.269186 -0.264000 -0.260733 -0.256361 -0.255458 -0.236506 -0.211796 -0.145044 -0.114838 -0.094746 -0.072451 -0.063466 -0.030730 -0.026418 0.000250 0.032716 0.047975 0.057741 0.060980 0.080070 0.081253 0.086658 0.086718 0.095864 0.099397 0.104650 0.118054 0.131722 0.135844 0.140094 0.145981 0.154512 0.166341 0.177087 0.182129 0.191734 0.194707 0.196766 0.219074 0.228914 0.230579 0.238932 0.239738 0.241399 0.254413 0.255926 0.257274 0.262251 0.273275 0.275352 0.283541 0.287541 0.293532 0.299097 0.311578 0.313374 0.313595 0.322165 0.324424 0.328440 0.331794 0.336969 0.342671 0.353762 0.354478 0.358609 0.362313 0.364351 0.372618 0.372692 0.382645 0.389008 0.392787 0.394355 0.404246 0.407093 0.412254 0.417467 0.423153 0.441077 0.447851 0.448388 0.461176 0.462111 0.471417 0.472260 0.499500 0.501668 0.504836 0.525840 0.535253 0.536340 0.554697 0.563094 0.574830 0.587691 0.600978 0.607310 0.607946 0.631186 0.634329 0.635003 0.667051 0.675047 0.681810 0.698829 0.709962 0.711720 0.721300 0.734182 0.741096 0.812574 0.829904 0.834166 0.875504 0.880726 0.885658 0.891957 0.902488 0.914849 0.926346 0.932666 0.945744 0.981409 0.995368 1.018997 1.028556 1.031074 1.041098 1.054260 1.066680 1.092046 1.138908 1.169541 1.186504 1.239180 1.258332 1.290315 1.304953 1.315253 1.327052 1.359676 1.384357 1.418586 1.448751 1.470359 1.540733 1.740320 22.224090 22.340445 22.437840 22.472766 22.498043 22.520502 22.540774 22.572628 22.591968 22.615718 22.641832 22.688627 22.699012 22.725191 22.733427 22.752678 22.757006 31.344845 31.469637 41.450321 41.554424 29.116770 29.117119 22.046883 22.048132 15.954517 15.955103 15.947420 15.954984 15.954822 15.953310 15.955021 15.953763 15.954115 15.954345 15.954436 15.955369 15.953902 15.954634 15.954234 15.954423 15.954363 2.491135 2.816067 2.152856 1.558916 1.577552 1.590059 1.675529 1.695749 1.630470 1.631433 1.727030 1.834299 1.563262 1.691303 1.452599 1.584249 1.534130 1.264830 1.266715 2.047576 1.386284 1.357188 1.695720 1.604660 1.657427 1.798179 1.294644 1.667407 1.331733 1.227494 1.508021 0.968788 1.343109 1.005849 1.433793 1.348401 1.550404 1.115875 1.356194 1.369688 1.149015 1.954410 1.509586 1.174468 1.909531 1.224960 1.682291 1.320123 2.383304 2.584390 1.326374 2.056212 1.771363 1.552530 1.396721 1.601977 1.619940 1.879658 1.563658 1.729618 1.782938 1.724767 1.177453 1.750490 1.227797 1.668940 1.754819 1.580984 1.313094 1.323433 1.185341 1.292749 1.438642 1.399881 1.841563 1.730773 1.993680 1.464093 2.054647 1.666146 1.478291 1.632028 1.620060 1.319851 1.636396 1.310646 1.474590 1.435149 1.214410 1.239775 1.296351 1.173522 1.300887 1.411868 1.507233 1.744794 1.356377 1.734093 1.693736 1.775501 1.430135 1.457605 1.424061 1.536123 1.879005 1.642288 1.836262 1.783162 1.456645 1.989801 1.471044 2.246287 1.453615 1.759763 1.657762 2.320613 1.876292 1.482791 2.076165 2.321624 2.078069 1.990939 1.506071 1.827658 1.500096 2.125414 1.528844 2.078547 1.584872 2.121484 1.601331 2.420632 2.015070 2.380992 2.605372 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13276 0.85883 0.99084 0.93097 1.35043 0.89215 1.04309 0.44372 0.19728 0.37452 1.13276 0.85883 0.99075 0.93139 1.14571 1.09653 1.04344 0.33344 0.30719 0.37456 1.15966 0.83047 0.89415 0.64504 1.00040 0.94514 0.96383 0.16687 0.05373 0.31505 1.16046 0.82961 0.95451 0.76754 0.93511 0.93923 0.82408 0.18722 0.18615 0.22876 1.17441 0.81390 0.76220 0.42545 0.92055 0.91978 0.74768 -0.12939 -0.37396 0.20341 1.17438 0.81393 0.75928 0.40655 0.91631 0.91794 0.76587 -0.13606 -0.33819 0.20846 1.17436 0.81401 0.74986 0.57461 0.93167 0.92347 0.76094 0.11844 0.08380 0.23840 1.17438 0.81402 0.75189 0.56940 0.91714 0.93752 0.75644 0.06205 0.15297 0.24700 1.17439 0.81399 0.76809 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0.20123 0.20291 0.21071 0.51644 0.24986 0.51441 0.24452 0.51530 0.25426 0.50649 0.20705 0.50655 0.20588 0.51497 0.25798 0.51297 0.22909 0.51684 0.25052 0.51606 0.26210 0.51618 0.26327 0.51434 0.24643 0.51247 0.22409 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 33 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.214597 -0.214591 0.025653 -0.012667 0.535967 0.511522 -0.369559 -0.382825 0.370830 -0.344561 -0.372178 -0.374873 -0.328408 -0.529199 -0.383620 -0.188770 -0.197405 0.377408 -0.216048 -0.372679 -0.261329 0.233702 0.241065 0.230442 0.286466 0.287566 0.227043 0.257942 0.232645 0.221836 0.220556 0.239227 0.263439 0.00000 -1.36332711e+00 1.84938360e+00 -5.94481594e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4652 4.7007 -0.1511 5.8418 -213.4002 -113.9129 -126.8851 -16.2136 1.0261 -0.3672 -62.0008 37.4865 24.5142 -16.2136 1.0261 -0.3672 -247.5946 41.4945 -0.4488 25.5784 296.1609 -9.7963 14.1742 -7.1642 -2.4820 -1.9638 -26456.0822 -1118.8360 -136.8339 -1218.8080 126.8803 -111.4608 16.4898 43.3492 20.2999 -3733.0066 -3194.1555 -230.8881 27.5250 22.1448 17.8184 0 -913.6585388 4.499E-9 1.457E-5 -46.0960561,27.870311,18.225745,-12.0544314,0.7628895,-0.272969 C01[X(C17H12N2O2)] -1.3633271 1.8493836 -0.0594482 @ -0.000004078 -0.000014749 0.000006860 -0.000002527 0.000012811 0.000012071 0.000021124 -0.000012117 -0.000037879 0.000055014 0.000047532 -0.000012872 -0.000008748 -0.000007811 0.000014605 0.000026114 0.000007090 -0.000008005 0.000001795 0.000000110 -0.000003481 0.000012021 0.000011735 0.000001057 0.000000562 0.000003264 0.000005925 -0.000000967 -0.000012797 -0.000007282 -0.000013259 0.000007575 -0.000001503 -0.000008884 0.000000232 0.000010076 -0.000008238 0.000011163 0.000001417 -0.000015417 -0.000005822 0.000004275 -0.000001869 -0.000005122 0.000001247 0.000017093 -0.000015674 -0.000008916 -0.000016898 0.000018554 0.000014903 0.000017115 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AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000291405 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16584.inp" -scrdir="/scratch/" chk=000291405-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 000291405 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000069 0.000019 0.013123 0.003411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.512563e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.5566215761 234 552 234 72 72 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 33 33 33 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 0 264.1940999999998 AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284154 0.000000 1.294066 1.293933 0.000000 15.083532 15.884633 14.879147 0.000000 5.043322 5.047302 4.305997 10.978873 0.000000 11.045288 11.431388 10.582832 4.930848 6.391067 0.000000 4.177273 4.805003 3.775379 11.107933 1.430571 6.875300 0.000000 4.798875 4.179798 3.772365 12.243581 1.429159 7.516638 2.451008 0.000000 2.376871 2.377165 1.476321 13.515269 2.829680 9.134260 2.428442 2.422389 0.000000 6.486534 6.469407 5.768171 9.766488 1.463104 5.035156 2.546749 2.488434 4.291924 0.000000 2.775954 3.654575 2.494253 12.416403 2.467303 8.271544 1.401920 2.827238 1.415806 3.824451 0.000000 3.652617 2.776893 2.493003 13.451802 2.473020 8.818835 2.836771 1.403800 1.413140 3.790543 2.469293 0.000000 9.587140 10.041130 9.154870 6.016579 5.028702 1.467179 5.424247 6.237850 7.718771 3.753415 6.816131 7.487849 0.000000 11.909393 12.494180 11.564909 3.564655 7.505950 1.422330 7.799463 8.721168 10.151192 6.234554 9.165383 9.970060 2.484800 0.000000 11.772105 11.903381 11.175425 5.462994 6.881553 1.428277 7.606984 7.817600 9.702233 5.435823 9.005914 9.188936 2.549127 2.443653 0.000000 7.248164 7.563058 6.716853 8.454899 2.542929 3.873125 3.078299 3.797380 5.262402 1.379220 4.478019 5.007443 2.486201 4.963686 4.528720 0.000000 8.690141 8.918339 8.125578 7.352610 3.871053 2.546358 4.523846 4.970733 6.659802 2.489367 5.922619 6.276788 1.377867 3.792525 3.083314 1.445950 0.000000 13.311452 13.839147 12.938749 2.636983 8.819992 2.473272 9.184086 9.981327 11.511918 7.495211 10.559146 11.267264 3.798044 1.417952 2.826014 6.280991 5.011848 0.000000 13.178495 13.297807 12.581457 4.911641 8.284627 2.467542 9.010895 9.191922 11.107641 6.834657 10.410742 10.571925 3.830671 2.820349 1.407789 5.932793 4.488557 2.444777 0.000000 13.904121 14.214599 13.411353 3.566760 9.168021 2.863590 9.730152 10.195355 11.951889 7.758094 11.128947 11.543694 4.330043 2.459381 2.451154 6.695122 5.298040 1.421909 1.412213 0.000000 14.246269 14.933623 13.970474 1.195856 9.970991 3.786330 10.195563 11.197016 12.577384 8.710639 11.536086 12.439034 4.959628 2.476095 4.267138 7.431612 6.261672 1.441127 3.764681 2.479461 0.000000 4.820318 5.766494 4.646088 10.279857 2.193989 6.321648 1.094354 3.449696 3.416101 2.796175 2.153845 3.931061 4.854602 7.100246 7.218819 2.799735 4.192688 8.509283 8.598428 9.182735 9.426344 0.000000 5.769872 4.837051 4.653786 12.347043 2.182683 7.491050 3.444520 1.096131 3.417112 2.683604 3.923363 2.163709 6.342832 8.786616 7.589506 4.062603 4.994636 9.961987 8.913726 10.022100 11.251221 4.358652 0.000000 7.158668 6.812500 6.293309 10.030923 2.177286 5.143289 3.493518 2.637600 4.844476 1.100069 4.644545 4.040311 4.070544 6.466272 5.247607 2.124698 2.696223 7.609904 6.595274 7.669192 8.917573 3.874716 2.360325 0.000000 2.426099 3.972763 2.687870 12.688829 3.468019 8.824066 2.185755 3.919929 2.169146 4.728023 1.093147 3.447425 7.356906 9.592004 9.678571 5.176245 6.613338 11.004808 11.070241 11.686387 11.881745 2.505322 5.016046 5.628389 0.000000 3.976426 2.432619 2.691715 14.417893 3.472827 9.705175 3.929379 2.188913 2.169607 4.676407 3.449674 1.092981 8.421029 10.905482 9.971208 5.963394 7.159513 12.170230 11.330318 12.367453 13.380637 5.023537 2.520771 4.736521 4.332299 0.000000 9.293208 9.994172 9.005612 5.890648 5.132443 2.180421 5.230255 6.464661 7.626594 4.067218 6.569333 7.599187 1.100332 2.634713 3.494757 2.691149 2.123421 4.051333 4.647953 4.882976 4.967780 4.475528 6.746061 4.630802 6.959858 8.600996 0.000000 11.577931 12.355854 11.348874 3.531220 7.486684 2.183471 7.576825 8.792265 9.984974 6.346524 8.891175 9.957518 2.688625 1.095846 3.441653 4.995715 4.066289 2.174504 3.916138 3.447105 2.689356 6.763106 8.991780 6.754066 9.201138 10.947069 2.366149 0.000000 11.328271 11.271534 10.633919 6.557700 6.330851 2.191373 7.222972 7.121235 9.158207 4.867788 8.599182 8.516511 2.796439 3.441826 1.094838 4.198293 2.803741 3.920724 2.163008 3.434514 5.361848 6.986610 6.778539 4.494443 9.364709 9.226530 3.874757 4.356511 0.000000 6.915234 7.561583 6.574483 8.323629 2.815687 4.166328 2.800286 4.221852 5.191911 2.150956 4.161162 5.235602 2.699150 5.004695 5.094538 1.099435 2.171838 6.398804 6.459302 7.028585 7.396043 2.156039 4.721041 3.107309 4.657860 6.274668 2.435081 4.794272 4.963324 0.000000 9.170007 9.133266 8.471843 7.751099 4.167498 2.820428 5.093578 5.015166 6.995799 2.704398 6.454701 6.396251 2.150768 4.218946 2.808811 2.172552 1.099361 5.238936 4.176942 5.226294 6.599590 4.960988 4.796902 2.443320 7.258294 7.162582 3.106935 4.725691 2.163774 3.124651 0.000000 13.793160 13.750982 13.116405 5.732757 8.811881 3.456310 9.661401 9.591576 11.640404 7.348854 11.049032 10.990496 4.716470 3.915208 2.170777 6.599529 5.162194 3.436680 1.094861 2.171319 4.647187 9.343974 9.195717 6.956971 11.774577 11.673186 5.618487 5.010999 2.483865 7.242484 4.644610 0.000000 14.997219 15.287328 14.496657 3.545154 10.243017 3.957661 10.822559 11.245023 13.034803 8.823679 12.221816 12.602933 5.423954 3.449265 3.445770 7.782193 6.376668 2.183569 2.186102 1.094091 2.703778 10.275970 11.034994 8.692360 12.779933 13.408879 5.953987 4.347051 4.339587 8.122231 6.250795 2.513088 0.000000 C17H12N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:16,17,19,10,13,15,20,7,8,11,12,14,21,5,6,18,9,4,3,1,2/E:(8,9)(10,11)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1,20.1,21.1/rA:33O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHHHH/rB:;s1s2;;;;s5;s5;s3;s5;s7s9;s8s9;s6;s6;s6;s10;s13s16;s14;s15;s18s19;s4s18;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2789979 0.0681226 0.0646777 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= 11325 NPrTT= 59130 LenC2= 8440 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.81D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -913.264760451171 -913.352924510547 -0.088164059377 -907.889150294248 5.463774216299 -913.416985669471 -5.527835375224 -913.401366756315 0.015618913157 -913.619390113365 -0.218023357050 -913.651192858790 -0.031802745425 -913.654382880641 -0.003190021851 -913.657190868953 -0.002807988312 -913.657772322414 -0.000581453461 -913.658457021028 -0.000684698614 -913.658630887535 -0.000173866506 -913.658641694100 -0.000010806565 -913.658645492113 -0.000003798013 -913.658542504369 0.000102987744 -913.658541814141 0.000000690229 -913.658542796499 -0.000000982358 -913.658542778135 0.000000018363 -913.658542816050 -0.000000037914 -913.658542820277 -0.000000004227 -913.658542821263 -0.000000000986 -913.658542821299 -0.000000000036 -913.658542821304 -0.000000000005 -913.658542821 23 9.091454141251e+02 -4.705213525632e+03 1.592852947109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 402653184 MDV= 24465849 LenX= 24465849 LenY= 24410652 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500111. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.36D+03 6.04D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.70D+02 6.11D+00. 99 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.38D+00 2.86D-01. 99 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.79D-03 6.65D-03. 86 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.95D-07 7.46D-05. 22 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.36D-11 1.71D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.83D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.32D-15 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 702.466 -13.808 210.037 0.033 -0.004 76.118 1475.511 -76.737 522.470 0.029 -0.179 111.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2004.100S 2018-04-11T06:58:47.000+02:00 -18.79783 -18.79778 -14.20887 -14.02933 -9.97991 -9.97225 -9.96151 -9.95713 -9.95578 -9.94739 -9.94730 -9.94446 -9.94437 -9.94379 -9.94364 -9.94292 -9.94274 -9.94185 -9.94153 -9.94112 -9.94079 -1.10607 -0.95068 -0.85137 -0.82552 -0.82043 -0.77934 -0.75900 -0.73251 -0.72357 -0.71441 -0.69117 -0.64790 -0.61456 -0.59587 -0.58906 -0.56670 -0.54847 -0.53186 -0.51153 -0.49542 -0.47336 -0.46814 -0.46679 -0.46014 -0.45111 -0.43652 -0.42783 -0.42279 -0.41340 -0.40942 -0.40209 -0.38220 -0.37995 -0.36867 -0.36573 -0.35403 -0.34950 -0.34013 -0.33855 -0.33087 -0.32021 -0.31279 -0.30801 -0.29284 -0.26919 -0.26400 -0.26073 -0.25636 -0.25546 -0.23651 -0.21180 -0.14504 -0.11484 -0.09475 -0.07245 -0.06347 -0.03073 -0.02642 0.00025 0.03271 0.04797 0.05774 0.06098 0.08007 0.08125 0.08666 0.08671 0.09586 0.09939 0.10465 0.11805 0.13172 0.13584 0.14009 0.14598 0.15451 0.16634 0.17709 0.18213 0.19173 0.19471 0.19676 0.21907 0.22890 0.23058 0.23892 0.23974 0.24140 0.25440 0.25592 0.25726 0.26224 0.27327 0.27534 0.28354 0.28754 0.29353 0.29909 0.31158 0.31338 0.31359 0.32216 0.32442 0.32844 0.33179 0.33697 0.34267 0.35376 0.35448 0.35861 0.36231 0.36435 0.37261 0.37269 0.38264 0.38901 0.39278 0.39435 0.40425 0.40709 0.41225 0.41747 0.42315 0.44108 0.44785 0.44839 0.46118 0.46211 0.47141 0.47226 0.49950 0.50167 0.50484 0.52584 0.53526 0.53634 0.55470 0.56309 0.57483 0.58769 0.60098 0.60731 0.60795 0.63119 0.63434 0.63501 0.66705 0.67505 0.68181 0.69883 0.70996 0.71173 0.72130 0.73418 0.74110 0.81257 0.82990 0.83417 0.87550 0.88073 0.88566 0.89195 0.90248 0.91485 0.92634 0.93266 0.94574 0.98140 0.99536 1.01900 1.02855 1.03106 1.04109 1.05426 1.06668 1.09205 1.13891 1.16954 1.18650 1.23917 1.25833 1.29031 1.30494 1.31525 1.32705 1.35967 1.38435 1.41858 1.44875 1.47035 1.54073 1.74032 22.22409 22.34044 22.43784 22.47276 22.49804 22.52050 22.54077 22.57263 22.59197 22.61572 22.64183 22.68863 22.69901 22.72519 22.73343 22.75268 22.75700 31.34484 31.46963 41.45032 41.55442 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 33 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.214598 -0.214591 0.025654 -0.012667 0.535933 0.511494 -0.369515 -0.382849 0.370843 -0.344562 -0.372197 -0.374869 -0.328406 -0.529218 -0.383583 -0.188780 -0.197414 0.377400 -0.216054 -0.372667 -0.261328 0.233697 0.241071 0.230447 0.286475 0.287569 0.227048 0.257949 0.232641 0.221844 0.220564 0.239231 0.263435 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 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.214598 -0.214591 0.025654 -0.012667 0.535933 0.511494 -0.135818 -0.141777 0.370843 -0.114114 -0.085722 -0.087300 -0.101358 -0.271269 -0.150941 0.033064 0.023150 0.377400 0.023176 -0.109232 -0.261328 0.00000 -1.38077914e+00 -1.83735242e+00 -2.50822438e-03 7.02465658e+02 -1.38084455e+01 2.10036805e+02 3.30191165e-02 -4.45725041e-03 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