Gaussian 09 GINC-KIMIK2023 CBGUSER 000244037 EM64L-G09RevD.01 19-Jan-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 196.11859999999996 0 1 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21941.inp" -scrdir="/scratch/" chk=000244037.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 000244037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 12 12 13 13 14 14 15 8 11 25 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 14 21 15 22 15 23 24 1.2044 1.38 0.9896 1.2068 1.4962 1.4001 1.0164 1.4146 1.4465 1.0157 1.5141 1.573 1.526 1.4118 1.4014 1.0991 1.0977 1.1 1.4014 1.3982 1.0971 1.3961 1.0857 1.3979 1.0891 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 1 1 5 6 6 6 17 17 18 3 3 4 2 2 7 7 7 14 11 11 15 12 12 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 10 16 16 10 20 20 7 8 9 8 9 9 11 12 12 5 6 6 17 18 19 18 19 19 4 5 5 7 13 13 14 21 21 15 22 22 15 23 23 14 24 24 112.0848 113.5264 121.1994 124.3459 112.4361 124.8358 122.7248 111.7435 101.2795 110.718 112.471 110.9884 109.257 121.1068 121.8413 117.0037 124.3498 129.0071 106.6406 111.0277 112.2512 110.8352 107.806 107.5572 107.15 128.5562 125.4105 106.0185 116.5488 120.7657 122.6838 121.2108 119.9172 118.8697 118.5679 120.8519 120.5801 120.3966 119.5672 120.0361 120.1179 119.7469 120.1349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 2 2 7 7 7 7 21 21 11 11 22 22 12 12 23 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 15 15 7 13 7 8 9 7 8 9 3 5 3 5 1 6 1 6 3 4 3 4 11 12 11 12 11 12 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 2 13 2 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24 179.0385 -1.4303 -116.921 3.0224 118.807 52.5109 172.4543 -71.7611 178.0742 -3.2868 9.0274 -172.3336 -179.7397 -0.2775 -0.3841 179.0781 -179.1634 2.1424 1.4653 -177.2289 -46.7192 135.8831 -159.8508 22.7515 77.4012 -99.9965 177.8814 -1.5472 -62.6937 117.8777 61.0226 -118.406 -173.3965 -52.6494 67.1256 61.9015 -177.3515 -57.5765 -62.686 58.0611 177.8361 0.4022 -179.1191 177.9211 -1.6003 178.9266 -0.5197 1.4273 -178.0191 -178.7709 1.0994 0.7308 -179.3989 -0.4244 179.6437 179.0276 -0.9043 0.3511 -179.8682 -179.5196 0.2611 -0.5028 179.7173 179.4288 -0.3511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5722 LenP2D= 19865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.05D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00518 0.00660 0.00763 0.01225 0.01291 0.01416 0.01656 0.01812 0.02005 0.02090 0.02102 0.02104 0.02115 0.02123 0.02133 0.02639 0.04201 0.05576 0.05723 0.05794 0.06768 0.08138 0.12297 0.14457 0.15363 0.15889 0.16000 0.16000 0.16003 0.16007 0.16018 0.16080 0.16158 0.19328 0.21971 0.22127 0.23101 0.24235 0.24744 0.25316 0.25655 0.26112 0.29120 0.30857 0.31475 0.33582 0.33745 0.33909 0.33950 0.34730 0.34925 0.34993 0.35682 0.36983 0.40395 0.41988 0.42710 0.43174 0.44939 0.45148 0.45651 0.45851 0.46064 0.46859 0.49614 0.50220 0.76056 1.00497 RFO step: Lambda=-1.19089843D-06. 1 2 3 0.00186991 0.00000151 0.00000000 0.00000095 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.37364 2.68081 1.86753 2.36944 2.79987 2.60852 1.92836 2.62905 2.72061 1.92770 2.91740 2.95358 2.93929 2.68776 2.67396 2.08426 2.08615 2.08330 2.66716 2.67119 2.06782 2.66769 2.07497 2.66727 2.06833 2.06932 1.93502 1.99684 2.11132 2.16468 1.97950 2.17402 2.12953 1.95029 1.76240 1.95600 1.97307 1.92056 1.89682 2.08942 2.14056 2.05219 2.21265 2.21619 1.85374 1.91023 1.92715 1.91646 1.90135 1.90813 1.90034 2.26240 2.18910 1.83165 2.04993 2.11057 2.12269 2.11852 2.07414 2.09044 2.08892 2.09603 2.09824 2.09453 2.08969 2.09896 2.08935 2.08915 2.10468 -3.12761 0.01300 -2.07000 0.03217 2.04824 0.92353 3.02571 -1.24141 3.11425 -0.03520 0.12587 -3.02358 -3.11009 -0.00397 0.01400 3.12012 -3.12551 0.02351 0.03308 -3.10109 -0.84093 2.35024 -2.81508 0.37609 1.34379 -1.74823 3.09042 -0.01561 -1.10686 2.07029 1.03076 -2.07527 -2.99801 -0.90509 1.19053 1.10373 -3.08654 -0.99092 -1.06536 1.02755 3.12318 0.02601 -3.11459 3.12051 -0.02009 3.10904 -0.01861 0.01602 -3.11163 -3.12869 0.01193 0.01188 -3.13069 -0.00388 3.13896 3.12365 -0.01670 0.00097 3.14114 -3.13964 0.00053 -0.00491 3.13812 3.13543 -0.00472 0.00008 0.00003 -0.00003 0.00001 -0.00014 -0.00007 0.00001 -0.00013 0.00002 0.00005 0.00006 0.00006 0.00004 -0.00012 0.00009 0.00002 0.00003 0.00002 0.00001 0.00006 -0.00006 0.00001 0.00005 0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00011 0.00000 0.00001 0.00016 0.00002 -0.00007 -0.00042 0.00042 0.00000 -0.00004 0.00006 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00020 0.00015 0.00005 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00011 0.00003 -0.00005 -0.00008 0.00006 -0.00002 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00007 -0.00009 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00009 0.00009 0.00010 -0.00007 -0.00007 -0.00007 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00021 0.00006 0.00005 0.00030 -0.00014 -0.00006 0.00001 -0.00018 -0.00027 -0.00001 0.00026 0.00005 0.00005 -0.00011 -0.00006 -0.00006 -0.00002 -0.00002 -0.00010 -0.00004 -0.00002 -0.00011 0.00005 -0.00002 -0.00001 -0.00003 -0.00008 -0.00001 0.00000 -0.00014 -0.00005 -0.00015 0.00020 -0.00011 -0.00010 0.00002 0.00009 -0.00004 0.00014 -0.00035 0.00032 0.00003 -0.00011 0.00001 0.00007 -0.00005 -0.00017 -0.00009 0.00009 0.00010 0.00012 -0.00006 -0.00003 0.00009 -0.00007 0.00008 -0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00006 0.00008 -0.00063 -0.00065 0.00003 0.00003 0.00014 -0.00105 -0.00105 -0.00094 -0.00094 0.00022 0.00017 0.00132 0.00115 0.00045 0.00066 -0.00004 0.00066 -0.00043 0.00114 0.00005 0.00142 0.00136 0.00156 0.00150 0.00134 0.00128 -0.00099 -0.00028 -0.00114 -0.00043 -0.00102 -0.00032 -0.00017 -0.00020 -0.00020 -0.00002 -0.00004 -0.00005 -0.00020 -0.00023 -0.00024 0.00008 0.00010 0.00015 0.00017 0.00006 0.00016 0.00001 0.00011 -0.00016 -0.00015 -0.00019 -0.00017 -0.00016 0.00003 -0.00027 -0.00007 0.00002 -0.00006 0.00001 -0.00007 0.00015 0.00023 -0.00005 0.00003 -0.00026 0.00000 -0.00013 -0.00051 -0.00007 -0.00005 0.00000 0.00001 0.00057 0.00010 -0.00035 0.00005 0.00005 0.00003 0.00023 0.00015 0.00012 0.00010 0.00018 0.00019 -0.00008 0.00022 0.00002 0.00014 0.00006 0.00009 -0.00004 0.00010 -0.00005 0.00034 0.00010 0.00039 -0.00049 -0.00070 0.00015 -0.00037 0.00129 0.00012 -0.00048 -0.00038 0.00044 -0.00005 0.00013 0.00008 -0.00015 0.00001 0.00016 0.00010 -0.00008 -0.00012 -0.00009 0.00026 -0.00006 -0.00021 -0.00035 0.00022 0.00013 -0.00002 0.00007 -0.00005 -0.00008 0.00008 0.00000 0.00004 0.00003 -0.00007 -0.00001 0.00010 -0.00009 0.00199 0.00233 -0.00041 0.00086 0.00024 0.00243 0.00370 0.00308 0.00127 -0.00038 -0.00162 -0.00328 -0.00095 0.00088 -0.00079 0.00103 -0.00191 -0.00035 -0.00207 -0.00051 0.00052 0.00041 -0.00001 -0.00012 -0.00038 -0.00049 0.00084 -0.00099 0.00070 -0.00113 0.00138 -0.00045 -0.00014 -0.00013 -0.00007 0.00095 0.00096 0.00102 -0.00042 -0.00041 -0.00035 0.00022 -0.00013 0.00033 -0.00001 -0.00005 0.00010 -0.00015 0.00000 -0.00016 -0.00007 0.00020 0.00029 0.00012 0.00023 -0.00003 0.00007 -0.00023 -0.00001 -0.00032 -0.00010 0.00007 -0.00014 -0.00003 -0.00025 -0.00005 0.00006 -0.00008 -0.00022 -0.00021 -0.00012 0.00002 -0.00016 0.00030 0.00010 -0.00009 0.00010 0.00010 -0.00008 0.00017 0.00009 0.00010 0.00007 0.00008 0.00014 -0.00010 0.00011 0.00007 0.00012 0.00005 0.00006 -0.00012 0.00009 -0.00005 0.00020 0.00004 0.00024 -0.00029 -0.00081 0.00004 -0.00035 0.00138 0.00008 -0.00034 -0.00073 0.00077 -0.00003 0.00002 0.00010 -0.00008 -0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00020 -0.00009 -0.00011 -0.00042 0.00030 0.00012 -0.00005 0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00135 0.00167 -0.00038 0.00089 0.00038 0.00138 0.00265 0.00214 0.00034 -0.00016 -0.00146 -0.00195 0.00021 0.00133 -0.00013 0.00099 -0.00125 -0.00078 -0.00093 -0.00046 0.00194 0.00177 0.00155 0.00138 0.00097 0.00080 -0.00015 -0.00127 -0.00044 -0.00156 0.00035 -0.00077 -0.00031 -0.00032 -0.00027 0.00093 0.00092 0.00097 -0.00062 -0.00064 -0.00058 0.00030 -0.00003 0.00048 0.00015 0.00000 0.00026 -0.00014 0.00011 -0.00032 -0.00022 0.00002 0.00012 -0.00005 0.00026 -0.00030 0.00001 -0.00021 -0.00007 -0.00031 -0.00018 0.00022 0.00009 -0.00008 -0.00022 2.37359 2.68088 1.86744 2.36922 2.79966 2.60840 1.92837 2.62888 2.72091 1.92780 2.91731 2.95368 2.93939 2.68768 2.67413 2.08435 2.08624 2.08337 2.66724 2.67134 2.06773 2.66780 2.07504 2.66739 2.06838 2.06938 1.93490 1.99693 2.11127 2.16488 1.97954 2.17426 2.12924 1.94949 1.76245 1.95565 1.97444 1.92064 1.89649 2.08868 2.14133 2.05217 2.21267 2.21629 1.85366 1.91019 1.92714 1.91648 1.90136 1.90810 1.90038 2.26260 2.18901 1.83154 2.04951 2.11087 2.12281 2.11848 2.07422 2.09040 2.08888 2.09605 2.09826 2.09457 2.08969 2.09892 2.08931 2.08919 2.10468 -3.12626 0.01467 -2.07038 0.03306 2.04862 0.92491 3.02835 -1.23927 3.11458 -0.03536 0.12441 -3.02553 -3.10988 -0.00264 0.01387 3.12111 -3.12676 0.02272 0.03215 -3.10155 -0.83899 2.35201 -2.81353 0.37747 1.34475 -1.74743 3.09026 -0.01688 -1.10730 2.06873 1.03111 -2.07604 -2.99831 -0.90542 1.19026 1.10466 -3.08562 -0.98995 -1.06598 1.02692 3.12259 0.02631 -3.11462 3.12099 -0.01993 3.10904 -0.01835 0.01588 -3.11152 -3.12901 0.01171 0.01190 -3.13057 -0.00392 3.13922 3.12335 -0.01670 0.00076 3.14107 -3.13995 0.00035 -0.00469 3.13821 3.13535 -0.00494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000071 0.006708 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292828e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 11 12 12 13 13 14 14 15 8 11 25 10 6 10 16 8 10 20 7 8 9 11 12 17 18 19 13 14 21 15 22 15 23 24 1.2561 1.4186 0.9883 1.2539 1.4816 1.3804 1.0204 1.3912 1.4397 1.0201 1.5438 1.563 1.5554 1.4223 1.415 1.1029 1.1039 1.1024 1.4114 1.4135 1.0942 1.4117 1.098 1.4115 1.0945 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 6 6 10 8 8 10 4 4 4 7 7 8 6 6 11 1 1 5 6 6 6 17 17 18 3 3 4 2 2 7 7 7 14 11 11 15 12 12 15 13 13 14 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 25 10 16 16 10 20 20 7 8 9 8 9 9 11 12 12 5 6 6 17 18 19 18 19 19 4 5 5 7 13 13 14 21 21 15 22 22 15 23 23 14 24 24 110.8684 114.4107 120.9698 124.027 113.4169 124.5622 122.0131 111.7434 100.9783 112.0707 113.0483 110.0398 108.6799 119.7147 122.6452 117.582 126.7757 126.9784 106.2112 109.448 110.4174 109.805 108.9392 109.3276 108.8813 129.6262 125.4264 104.9459 117.4521 120.9265 121.6214 121.3825 118.8393 119.7734 119.6863 120.0935 120.2202 120.0079 119.7303 120.2618 119.7109 119.6997 120.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 10 10 10 16 16 16 6 6 16 16 10 10 20 20 8 8 20 20 4 4 8 8 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 12 12 6 6 11 11 2 2 7 7 7 7 21 21 11 11 22 22 12 12 23 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 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 15 7 13 7 8 9 7 8 9 3 5 3 5 1 6 1 6 3 4 3 4 11 12 11 12 11 12 1 5 1 5 1 5 17 18 19 17 18 19 17 18 19 2 13 2 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 -179.1989 0.7447 -118.6025 1.8432 117.3554 52.9146 173.3603 -71.1274 178.4333 -2.0169 7.2119 -173.2383 -178.195 -0.2274 0.8022 178.7698 -179.0787 1.3468 1.8952 -177.6793 -48.1819 134.6586 -161.292 21.5485 76.9933 -100.1663 177.0678 -0.8944 -63.4187 118.6191 59.0579 -118.9043 -171.7731 -51.858 68.2124 63.2392 -176.8457 -56.7754 -61.0405 58.8745 178.9449 1.4905 -178.4527 178.7922 -1.151 178.1348 -1.0664 0.918 -178.2831 -179.2606 0.6833 0.6807 -179.3754 -0.2221 179.8491 178.9717 -0.9571 0.0556 179.974 -179.8882 0.0301 -0.2812 179.8011 179.6472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 196.11859999999996 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.234387 0.000000 4.623937 4.730599 0.000000 3.557768 2.696150 2.350071 0.000000 2.318262 4.772270 2.360385 2.273842 0.000000 2.511987 2.811508 3.594427 1.496187 2.397889 0.000000 3.177919 2.374668 4.558366 2.491874 3.479249 1.514085 0.000000 1.204432 4.319873 3.530006 2.373539 1.414573 1.573031 2.566619 0.000000 3.111091 3.229077 4.582731 2.486527 3.453625 1.526032 2.505275 2.527172 0.000000 3.526719 4.012652 1.206763 1.400123 1.446476 2.423082 3.479077 2.378055 3.490685 0.000000 4.579961 1.379973 5.065818 2.986042 4.567872 2.548392 1.411793 3.868532 3.244113 4.172715 0.000000 3.029306 3.642149 5.476172 3.688812 3.989135 2.548568 1.401398 2.913345 3.446195 4.385024 2.398693 0.000000 5.558250 2.418014 6.260891 4.332990 5.754170 3.851858 2.468585 5.011592 4.508173 5.426527 1.401414 2.805917 0.000000 4.342615 4.147150 6.591569 4.836186 5.290624 3.835888 2.439176 4.295759 4.642508 5.582298 2.767814 1.398197 2.421123 0.000000 5.448809 3.676546 6.929904 5.095898 6.046110 4.345526 2.831711 5.171629 5.078476 6.020627 2.405079 2.426298 1.396134 1.397881 0.000000 4.510622 2.090281 2.731327 1.016426 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6.629510 4.716820 3.449253 5.978325 5.268383 6.130126 2.168731 3.891634 1.085744 3.408567 2.161106 4.562680 5.561159 6.257814 4.771923 7.549149 4.988287 0.000000 4.708269 5.236085 7.391504 5.767258 5.912497 4.702505 3.419053 4.897056 5.480431 6.383599 3.856910 2.154993 3.407812 1.089126 2.159722 6.123269 5.142707 6.475349 5.771681 6.498619 2.465385 4.309270 0.000000 6.440050 4.568029 7.922319 6.152773 7.085800 5.436217 3.922363 6.225686 6.132926 7.056912 3.397275 3.414287 2.156360 2.162072 1.090693 6.095303 6.052674 7.211029 5.983778 7.853125 4.307414 2.489700 2.490614 0.000000 6.202156 0.989639 5.441530 3.588691 5.704093 3.799950 3.229689 5.298145 4.139121 4.852524 1.977534 4.372855 2.485702 4.628221 3.871179 2.841168 4.811853 4.883033 3.439276 6.687821 5.347038 2.314755 5.702845 4.590038 0.000000 1.0014875 0.4819559 0.4025634 -10.03500 -10.02562 -9.98461 -9.97942 -9.92952 -9.92113 -9.91879 -9.91191 -9.90829 -9.89669 -1.00816 -1.00599 -0.98929 -0.89514 -0.82511 -0.79598 -0.73245 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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 -18.81915 -18.76581 -18.74440 -14.04198 -14.02071 -10.03500 -10.02562 -9.98461 -9.97942 -9.92952 -9.92113 -9.91879 -9.91191 -9.90829 -9.89669 -1.00816 -1.00599 -0.98929 -0.89514 -0.82511 -0.79598 -0.73245 -0.68962 -0.68018 -0.61599 -0.59738 -0.58110 -0.57027 -0.53762 -0.51321 -0.47838 -0.46420 -0.45504 -0.43391 -0.42843 -0.41459 -0.40297 -0.38988 -0.38321 -0.37667 -0.37047 -0.35947 -0.35589 -0.34462 -0.34019 -0.32923 -0.31454 -0.31075 -0.25053 -0.24679 -0.24271 -0.22204 -0.21827 -0.21301 -0.05429 -0.04934 -0.03619 0.00928 0.01732 0.05869 0.07858 0.08303 0.09825 0.10845 0.11440 0.12628 0.13015 0.13563 0.15331 0.16288 0.16893 0.17302 0.17609 0.18980 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0.78915 0.92298 0.02568 0.21990 0.18525 1.17428 0.81409 0.74516 0.52750 0.89824 0.83454 0.92477 0.06281 0.25213 0.18660 1.17435 0.81412 0.75129 0.52147 0.91759 0.80081 0.91404 0.06973 0.19362 0.10657 1.17440 0.81412 0.75703 0.51748 0.93162 0.78795 0.89749 0.13594 0.19564 -0.00648 0.47887 0.15555 0.50922 0.24555 0.51162 0.24957 0.50956 0.24293 0.48509 0.17240 0.50992 0.20727 0.51756 0.25457 0.51786 0.24634 0.51770 0.24859 0.47818 0.15134 -3.7630 -0.0326 3.1086 4.8811 -88.3355 -93.7085 -76.8670 -10.6548 -5.4363 0.1401 -2.0318 -7.4048 9.4366 -10.6548 -5.4363 0.1401 -61.2558 21.6119 78.0857 -12.4541 -11.3361 0.8895 -2.5082 40.2733 33.6002 -12.7979 -2292.1277 -620.4999 -804.8540 -156.1759 128.8173 -14.3254 -115.9438 96.7908 -99.5438 -552.7227 -435.1082 -269.2650 -7.0159 62.1230 9.8224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286761 0.000000 4.715406 4.775239 0.000000 3.577871 2.716744 2.384377 0.000000 2.367626 4.780350 2.395324 2.236779 0.000000 2.526339 2.842919 3.627006 1.481626 2.364850 0.000000 3.208235 2.428124 4.623920 2.504657 3.486085 1.543820 0.000000 1.256078 4.349542 3.560508 2.349486 1.391232 1.562967 2.591450 0.000000 3.096974 3.252078 4.642823 2.519196 3.443673 1.555404 2.539361 2.533650 0.000000 3.576017 4.023954 1.253852 1.380367 1.439686 2.406465 3.499639 2.366481 3.503445 0.000000 4.615687 1.418626 5.127793 2.996658 4.576705 2.565760 1.422300 3.891476 3.253788 4.191238 0.000000 3.082734 3.711563 5.555517 3.711505 4.022294 2.596613 1.414999 2.970046 3.497948 4.423677 2.426695 0.000000 5.601541 2.462238 6.340487 4.354239 5.780999 3.877435 2.473864 5.047705 4.518669 5.462539 1.411401 2.818065 0.000000 4.415564 4.228575 6.695247 4.877120 5.351273 3.896844 2.466466 4.372290 4.696343 5.645293 2.810231 1.413535 2.441342 0.000000 5.519746 3.746077 7.036043 5.137566 6.105662 4.399356 2.856332 5.241468 5.116608 6.084423 2.440988 2.446614 1.411682 1.411459 0.000000 4.531039 2.089024 2.756029 1.020443 3.222012 2.189187 2.821009 3.331221 2.956612 2.126772 2.799543 4.163686 4.110240 5.143127 5.122725 0.000000 2.862124 3.986334 5.527358 3.455529 3.949806 2.185894 2.799537 2.766714 1.102942 4.327618 3.672546 3.343605 4.739414 4.484544 5.078417 3.969294 0.000000 3.346929 3.997236 4.436108 2.727120 3.376479 2.199090 3.502717 2.763694 1.103941 3.424512 4.221479 4.458263 5.545853 5.727783 6.187476 3.220544 1.795977 0.000000 4.133922 2.659698 5.094137 2.842951 4.303556 2.190116 2.751794 3.498808 1.102433 4.059643 2.957495 3.873580 4.161725 4.856859 4.977618 2.894418 1.799084 1.794916 0.000000 2.727016 5.782970 2.711967 3.207981 1.020096 3.356983 4.413833 2.141573 4.348701 2.161101 5.544570 4.768346 6.695123 6.065570 6.917995 4.158412 4.756794 4.164960 5.263226 0.000000 2.302419 4.589931 5.627151 4.013177 3.721585 2.796599 2.166403 2.582562 3.647566 4.468189 3.419179 1.094245 3.912182 2.175224 3.436278 4.674770 3.318804 4.461392 4.282378 4.306790 0.000000 6.645822 2.704287 6.931979 5.021411 6.661568 4.745388 3.464392 6.018680 5.277405 6.169923 2.179876 3.916068 1.098029 3.438854 2.181488 4.577477 5.578098 6.262778 4.739736 7.593829 5.010180 0.000000 4.793238 5.322929 7.501205 5.812254 5.985836 4.770165 3.451389 4.986193 5.542535 6.454349 3.904697 2.174980 3.435870 1.094513 2.178817 6.160135 5.184407 6.543862 5.794952 6.582882 2.499743 4.347465 0.000000 6.523573 4.631675 8.035849 6.197926 7.157760 5.494284 3.951350 6.306150 6.171059 7.128802 3.432256 3.442914 2.173416 2.182746 1.095036 6.127526 6.084972 7.252289 5.975206 7.941115 4.345908 2.506888 2.520291 0.000000 6.248278 0.988252 5.515707 3.628504 5.726237 3.828212 3.265527 5.328412 4.147667 4.888052 1.996988 4.420989 2.512556 4.684571 3.915737 2.872390 4.836195 4.878839 3.416613 6.717690 5.383111 2.327116 5.764605 4.627553 0.000000 0.9863130 0.4727807 0.3944285 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5717 LenP2D= 19803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.027333657777 -720.871974072818 0.155359584959 -721.260909055294 -0.388934982476 -721.341843662091 -0.080934606797 -721.369918136812 -0.028074474721 -721.374871669323 -0.004953532511 -721.375119194148 -0.000247524825 -721.375147411091 -0.000028216942 -721.375152871920 -0.000005460829 -721.375113311474 0.000039560446 -721.375113382685 -0.000000071211 -721.375113550384 -0.000000167699 -721.375113631522 -0.000000081137 -721.375113644764 -0.000000013242 -721.375113646122 -0.000000001358 -721.375113646140 -0.000000000018 -721.375113646157 -0.000000000017 -721.375113646 17 7.186454234273e+02 -3.678600587441e+03 1.242118757033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48049775e+00 -1.28310753e-02 1.22302712e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027173866 -0.050194517 -0.049935914 0.015428444 0.004818034 0.024504689 0.048693659 0.050494024 0.008046488 0.002688580 -0.005275196 -0.021740011 -0.014251319 -0.004097046 0.020400664 0.017469848 0.010323065 0.000102679 -0.006157747 0.000799722 -0.003945866 0.034834652 0.053295678 0.043265621 -0.001162200 -0.014247664 0.007646387 -0.046577653 -0.048441522 -0.002524836 -0.003903612 -0.001400521 -0.005651096 0.002343507 -0.005076847 -0.011837728 0.001874555 -0.000965714 -0.001635972 -0.007436540 -0.001136512 -0.007874491 -0.012581528 0.003494849 -0.000470221 -0.000384726 0.001538563 0.002082420 -0.002289531 -0.001344359 -0.002963660 0.004859349 0.000950500 -0.001889973 -0.001524652 0.002372603 0.001803426 0.001721130 0.000433745 -0.002919083 0.000191814 0.001051407 0.002517497 -0.002031669 0.003270147 0.006994400 -0.002405499 -0.000447366 -0.002888139 -0.003092244 0.000958502 0.000255163 0.000867250 -0.001173574 -0.001342445 0.053295678 0.018114475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.386374754613 -721.386414453518 -0.000039698905 -721.386408954588 0.000005498930 -721.386415217368 -0.000006262781 -721.386415403370 -0.000000186001 -721.386415422779 -0.000000019409 -721.386415424938 -0.000000002159 -721.386415425172 -0.000000000234 -721.386415425210 -0.000000000039 -721.386415425200 0.000000000011 -721.386415425 10 7.180332124014e+02 -3.661195970396e+03 1.233738912776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -18.820853 -18.763534 -18.745982 -14.052705 -14.029599 -10.040063 -10.027365 -9.989464 -9.985099 -9.937629 -9.927838 -9.925169 -9.918054 -9.915793 -9.901819 -0.995683 -0.988192 -0.963344 -0.899529 -0.833258 -0.793881 -0.731337 -0.689294 -0.679948 -0.619793 -0.602571 -0.580440 -0.575161 -0.541392 -0.511685 -0.480728 -0.463247 -0.457211 -0.433116 -0.430013 -0.411600 -0.402229 -0.385920 -0.378848 -0.373418 -0.368519 -0.356785 -0.351474 -0.347098 -0.339339 -0.330830 -0.316620 -0.309433 -0.251188 -0.244086 -0.239371 -0.226403 -0.219472 -0.215564 -0.063566 -0.055260 -0.043730 0.005748 0.010342 0.056674 0.070771 0.076568 0.093892 0.104292 0.110725 0.123301 0.125144 0.130444 0.142357 0.150343 0.160874 0.167257 0.171526 0.180349 0.194032 0.204132 0.219870 0.224846 0.232902 0.239326 0.252279 0.256669 0.261528 0.275611 0.285481 0.292086 0.315430 0.325445 0.331109 0.338078 0.346360 0.353911 0.358785 0.361587 0.375350 0.381344 0.389925 0.403693 0.407482 0.421045 0.437383 0.439629 0.449466 0.460970 0.472704 0.488078 0.498640 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85915 0.97465 0.86127 1.16972 1.05830 1.14839 0.39536 0.31898 0.31473 1.13226 0.85951 0.94024 0.90925 1.16873 1.28195 1.01316 0.43428 0.50111 0.25205 1.13253 0.85919 0.97663 0.84165 1.06275 1.04798 1.26976 0.30977 0.30471 0.43167 1.15911 0.83118 0.81804 0.73987 1.03831 1.06662 1.02325 0.23647 0.27118 0.22898 1.15918 0.83107 0.83203 0.71477 1.05076 1.06089 1.00806 0.25699 0.26349 0.22398 1.17438 0.81385 0.72851 0.61584 0.85130 0.84375 0.86365 0.01113 0.00153 0.02303 1.17434 0.81389 0.74972 0.40739 0.87866 0.82281 0.89801 -0.14141 0.17059 -0.10753 1.17455 0.81398 0.78982 0.25224 0.80266 0.78880 0.88728 0.11677 0.08949 0.12985 1.17425 0.81424 0.72660 0.70792 0.93795 0.85346 0.91775 0.22624 0.13079 0.20651 1.17449 0.81444 0.79200 0.12280 0.84295 0.82625 0.82874 0.11813 0.10949 0.20863 1.17445 0.81383 0.76877 0.36923 0.87601 0.84585 0.80555 -0.00629 0.16070 0.01779 1.17439 0.81400 0.75307 0.57404 0.90834 0.78375 0.92110 0.02496 0.22030 0.18650 1.17432 0.81411 0.74500 0.54003 0.89224 0.82608 0.91821 0.05347 0.25238 0.17934 1.17438 0.81415 0.75189 0.53225 0.91143 0.79209 0.91015 0.06792 0.19912 0.10069 1.17442 0.81414 0.75700 0.52851 0.92809 0.78227 0.89060 0.13404 0.20149 -0.00167 0.47597 0.14846 0.50688 0.24495 0.50933 0.25810 0.50853 0.24566 0.48251 0.16833 0.50998 0.20527 0.51267 0.26704 0.51490 0.25092 0.51514 0.25170 0.47967 0.15052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.233070 -0.492547 -0.236624 -0.413013 -0.401224 0.073036 0.333521 0.154567 -0.695708 0.162076 0.174109 -0.360428 -0.395175 -0.254078 -0.208898 0.375569 0.248173 0.232565 0.245806 0.349163 0.284747 0.220290 0.234178 0.233159 0.369807 0.00000 -1.57576329e+00 -1.10013766e-02 1.24445206e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0052 -0.0280 3.1631 5.1037 -88.2409 -95.2050 -77.3975 -11.0988 -5.3287 -0.4936 -1.2931 -8.2572 9.5503 -11.0988 -5.3287 -0.4936 -69.7359 22.6861 79.4283 -14.4318 -13.9347 0.6484 -4.3115 41.0609 35.1664 -12.9550 -2347.3191 -637.9964 -811.7849 -169.6943 129.9328 -14.2665 -124.0125 97.9557 -107.1780 -571.2091 -442.4243 -277.9901 -6.7054 65.2299 10.4492 0 -721.3864154 5.118E-9 6.182E-5 -0.9613686,-6.1390319,7.1004006,-8.2516751,-3.9617317,-0.3669734 C01 [X(C10H10N2O3)] -1.5757633 -0.0110014 1.2444521 @ 0.000040374 -0.000061227 -0.000065677 0.000134679 0.000009310 -0.000041311 -0.000019201 0.000037330 -0.000027830 -0.000164031 -0.000017115 -0.000101019 -0.000170305 -0.000095439 0.000033246 -0.000036862 0.000121910 -0.000001272 -0.000009367 0.000018674 0.000035842 0.000264058 0.000086570 0.000070880 0.000040577 -0.000036446 0.000022992 0.000062417 -0.000074877 0.000156894 -0.000014206 -0.000005242 0.000031126 -0.000048033 0.000009706 -0.000050796 0.000006084 -0.000036915 -0.000098267 -0.000001068 0.000032686 -0.000040317 -0.000038321 0.000010694 0.000033844 0.000011752 -0.000022216 0.000028878 -0.000015167 -0.000007516 -0.000014701 0.000037756 0.000007253 -0.000018293 -0.000019015 0.000006639 0.000015824 0.000027110 0.000040499 -0.000036079 -0.000044005 0.000010319 0.000044672 -0.000013965 0.000016406 0.000048444 -0.000007899 -0.000009345 -0.000014150 -0.000013717 -0.000004970 0.000006156 -0.000009644 -0.000036689 -0.000019089 196.11859999999996 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000244037 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27837.inp" -scrdir="/scratch/" chk=000244037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000081 0.019907 0.004779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.345302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.0374222943 170 400 170 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.286762 0.000000 4.715407 4.775239 0.000000 3.577872 2.716744 2.384377 0.000000 2.367626 4.780350 2.395324 2.236779 0.000000 2.526339 2.842920 3.627006 1.481626 2.364849 0.000000 3.208235 2.428124 4.623920 2.504656 3.486084 1.543820 0.000000 1.256078 4.349542 3.560508 2.349486 1.391231 1.562967 2.591450 0.000000 3.096975 3.252078 4.642823 2.519196 3.443673 1.555404 2.539361 2.533651 0.000000 3.576017 4.023954 1.253852 1.380367 1.439686 2.406465 3.499639 2.366481 3.503445 0.000000 4.615688 1.418626 5.127794 2.996658 4.576705 2.565761 1.422300 3.891477 3.253788 4.191238 0.000000 3.082734 3.711563 5.555517 3.711505 4.022293 2.596614 1.414999 2.970047 3.497948 4.423677 2.426696 0.000000 5.601541 2.462238 6.340486 4.354238 5.780997 3.877435 2.473864 5.047705 4.518669 5.462539 1.411400 2.818065 0.000000 4.415564 4.228575 6.695247 4.877119 5.351273 3.896845 2.466466 4.372291 4.696343 5.645294 2.810231 1.413535 2.441342 0.000000 5.519746 3.746077 7.036043 5.137565 6.105662 4.399357 2.856332 5.241469 5.116607 6.084424 2.440987 2.446614 1.411682 1.411459 0.000000 4.531040 2.089024 2.756029 1.020443 3.222012 2.189187 2.821009 3.331221 2.956612 2.126772 2.799544 4.163687 4.110240 5.143128 5.122725 0.000000 2.862124 3.986335 5.527358 3.455529 3.949807 2.185894 2.799537 2.766714 1.102942 4.327618 3.672547 3.343605 4.739415 4.484545 5.078417 3.969295 0.000000 3.346930 3.997237 4.436107 2.727120 3.376479 2.199090 3.502717 2.763695 1.103942 3.424512 4.221480 4.458264 5.545853 5.727784 6.187476 3.220544 1.795978 0.000000 4.133923 2.659698 5.094137 2.842951 4.303556 2.190116 2.751794 3.498809 1.102433 4.059643 2.957496 3.873581 4.161725 4.856859 4.977617 2.894418 1.799085 1.794917 0.000000 2.727016 5.782970 2.711967 3.207981 1.020096 3.356982 4.413833 2.141572 4.348701 2.161101 5.544570 4.768346 6.695122 6.065570 6.917995 4.158412 4.756794 4.164960 5.263226 0.000000 2.302419 4.589931 5.627151 4.013177 3.721585 2.796599 2.166403 2.582563 3.647566 4.468189 3.419179 1.094244 3.912182 2.175224 3.436278 4.674770 3.318805 4.461392 4.282378 4.306790 0.000000 6.645822 2.704287 6.931979 5.021411 6.661567 4.745388 3.464392 6.018680 5.277405 6.169923 2.179875 3.916069 1.098030 3.438854 2.181488 4.577477 5.578099 6.262778 4.739736 7.593829 5.010180 0.000000 4.793238 5.322929 7.501206 5.812254 5.985836 4.770166 3.451389 4.986193 5.542535 6.454349 3.904697 2.174980 3.435869 1.094513 2.178817 6.160136 5.184408 6.543863 5.794952 6.582882 2.499744 4.347465 0.000000 6.523574 4.631676 8.035850 6.197926 7.157760 5.494285 3.951350 6.306151 6.171059 7.128802 3.432256 3.442914 2.173416 2.182746 1.095037 6.127527 6.084972 7.252290 5.975206 7.941116 4.345908 2.506888 2.520291 0.000000 6.248279 0.988252 5.515707 3.628504 5.726237 3.828213 3.265527 5.328412 4.147667 4.888051 1.996988 4.420989 2.512556 4.684571 3.915737 2.872390 4.836196 4.878840 3.416613 6.717690 5.383111 2.327116 5.764605 4.627553 0.000000 C10H10N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:9,14,15,12,13,7,11,8,10,6,5,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1/rA:25O1OO1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s1s5s6;s6;s3s4s5;s2s7;s7;s11;s12;s13s14;s4;s9;s9;s9;s5;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9863130 0.4727807 0.3944285 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= 6105 NPrTT= 31720 LenC2= 5717 LenP2D= 19803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.037188803214 -720.774520702155 0.262668101059 -721.258581925689 -0.484061223535 -721.367251459365 -0.108669533676 -721.381399676027 -0.014148216661 -721.385896063661 -0.004496387635 -721.386319358461 -0.000423294800 -721.386352472737 -0.000033114276 -721.386358887551 -0.000006414815 -721.386407012404 -0.000048124852 -721.386406566946 0.000000445457 -721.386407323407 -0.000000756461 -721.386407356585 -0.000000033178 -721.386407403708 -0.000000047123 -721.386407405056 -0.000000001348 -721.386407405076 -0.000000000020 -721.386407405057 0.000000000019 -721.386407405071 -0.000000000014 -721.386407405 18 7.180332029963e+02 -3.661196107636e+03 1.233739074941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.03D-15 1.28D-09 XBig12= 2.70D+02 6.72D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 7.79D+01 1.32D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 3.66D-01 5.70D-02. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 2.58D-04 1.45D-03. 61 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 7.41D-08 3.30D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 5.79D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.10D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.393 5.459 133.919 -0.347 -2.343 85.869 267.979 22.156 294.029 3.955 -1.901 145.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.800S 2018-01-19T22:15:24.000+01:00 -18.82087 -18.76353 -18.74598 -14.05269 -14.02960 -10.04005 -10.02736 -9.98947 -9.98510 -9.93763 -9.92784 -9.92517 -9.91805 -9.91579 -9.90182 -0.99569 -0.98819 -0.96334 -0.89952 -0.83325 -0.79388 -0.73134 -0.68930 -0.67995 -0.61979 -0.60257 -0.58044 -0.57516 -0.54139 -0.51169 -0.48073 -0.46324 -0.45721 -0.43312 -0.43001 -0.41160 -0.40223 -0.38592 -0.37885 -0.37342 -0.36852 -0.35678 -0.35147 -0.34710 -0.33934 -0.33083 -0.31662 -0.30943 -0.25118 -0.24409 -0.23937 -0.22640 -0.21947 -0.21556 -0.06357 -0.05526 -0.04373 0.00574 0.01034 0.05668 0.07077 0.07657 0.09390 0.10429 0.11072 0.12329 0.12514 0.13044 0.14237 0.15034 0.16088 0.16727 0.17153 0.18034 0.19403 0.20410 0.21990 0.22486 0.23290 0.23933 0.25228 0.25667 0.26152 0.27561 0.28549 0.29210 0.31542 0.32546 0.33115 0.33810 0.34636 0.35390 0.35875 0.36158 0.37533 0.38133 0.38997 0.40369 0.40748 0.42104 0.43739 0.43961 0.44946 0.46096 0.47270 0.48810 0.49867 0.51318 0.53845 0.54234 0.55397 0.56027 0.57819 0.60530 0.61269 0.63462 0.65040 0.67114 0.68336 0.69615 0.71383 0.72960 0.75843 0.77991 0.79368 0.80591 0.80918 0.82569 0.85488 0.87851 0.88418 0.90799 0.92108 0.93015 0.94757 0.96387 0.99778 1.00634 1.05766 1.09282 1.10739 1.12243 1.13540 1.16805 1.18215 1.19558 1.23143 1.24843 1.34521 1.40116 1.44611 1.49186 1.64123 1.71406 1.72639 22.27714 22.37800 22.46683 22.52988 22.56471 22.60933 22.64744 22.65773 22.68284 22.76673 31.43757 31.51036 41.49854 41.53360 41.55481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N C C C C C C C C C C H H H H H H H H H H -0.233056 -0.492498 -0.236672 -0.413071 -0.401245 0.072912 0.333860 0.154549 -0.695647 0.162210 0.173737 -0.360444 -0.395034 -0.254110 -0.208936 0.375583 0.248175 0.232547 0.245807 0.349152 0.284735 0.220249 0.234198 0.233173 0.369825 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 O O O N N C C C C C C C C C C -0.233056 -0.122673 -0.236672 -0.037488 -0.052092 0.072912 0.333860 0.154549 0.030882 0.162210 0.173737 -0.075709 -0.174785 -0.019912 0.024237 0.00000 1.82624931e+00 -6.94504680e-01 4.63489487e-01 1.54393494e+02 5.45882321e+00 1.33918502e+02 -3.47059165e-01 -2.34308587e+00 8.58691128e+01 -8.8725 -8.2908 -0.0006 -0.0003 0.0005 8.2344 45.9202 63.1913 127.9304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8867 63.1823 127.9274 152.7246 170.5037 206.2145 221.3897 230.7158 270.5972 306.8084 317.4161 365.3700 383.6131 427.6117 460.3097 489.6616 537.1078 563.2388 596.1215 607.4829 611.4522 641.5218 658.7189 688.2764 718.6913 737.4740 745.3929 758.9118 794.1435 851.1263 870.2296 947.7545 951.1057 970.0509 986.6876 1038.5196 1052.3383 1081.1057 1107.4353 1139.4615 1159.5324 1177.6197 1216.7564 1227.4436 1233.6080 1306.0844 1309.9174 1320.7598 1347.7495 1380.2014 1390.0837 1435.9415 1462.5807 1472.2547 1493.3431 1597.4355 1616.0877 1672.2859 1720.8628 2996.7423 3101.2285 3112.9955 3114.7597 3142.9310 3156.8509 3172.3908 3571.1201 3590.8465 3595.3766 7.1429 5.1817 4.3286 5.7592 10.0542 3.8499 4.3490 1.0882 4.2729 3.6827 6.1170 1.3444 3.7595 4.0779 4.0447 4.0691 6.2421 3.9174 3.8532 1.6249 3.3172 4.7317 1.2955 5.3634 5.1142 3.5842 5.8824 1.3443 5.7937 1.3977 2.8475 1.4398 2.1769 2.5030 1.3283 2.6443 2.3392 3.3134 1.9096 3.3446 1.2820 1.0872 3.0712 2.7588 2.8835 1.7347 1.6245 5.1184 1.7739 1.3389 4.2924 2.3186 1.0853 1.0567 2.4056 6.3946 6.5945 8.5390 9.6530 1.0340 1.1010 1.1015 1.0892 1.0881 1.0934 1.1002 1.0802 1.0805 1.0661 0.0089 0.0122 0.0417 0.0791 0.1722 0.0965 0.1256 0.0341 0.1843 0.2042 0.3631 0.1057 0.3260 0.4393 0.5049 0.5748 1.0610 0.7322 0.8067 0.3533 0.7307 1.1473 0.3312 1.4970 1.5564 1.1485 1.9256 0.4562 2.1528 0.5965 1.2705 0.7620 1.1602 1.3877 0.7619 1.6803 1.5263 2.2817 1.3799 2.5585 1.0156 0.8883 2.6790 2.4489 2.5854 1.7435 1.6423 5.2606 1.8984 1.5027 4.8869 2.8167 1.3679 1.3494 3.1608 9.6142 10.1476 14.0695 16.8424 5.4710 6.2389 6.2892 6.2259 6.3325 6.4201 6.5240 8.1165 8.2086 8.1197 0.2815 0.3770 1.6541 0.8130 4.9764 1.4009 1.2740 0.5300 1.4121 2.0070 2.0507 113.7757 21.8527 7.8426 6.4833 15.3928 3.5440 1.7488 17.2402 23.5762 9.2343 15.4002 216.0700 6.7615 64.4319 2.5197 15.8111 105.2470 17.7763 0.3052 18.3844 3.2770 10.4901 9.9719 0.7582 27.8628 31.8728 24.4893 108.3518 10.1338 30.4122 5.1678 14.2616 7.2564 107.3963 73.7078 38.6646 173.5831 27.8089 13.7840 9.7134 54.4631 3.3232 5.2343 35.4063 16.4429 7.1710 428.7830 519.2952 14.2711 23.2365 5.7105 12.0936 9.0088 2.7531 22.1788 111.7578 63.8564 34.8679 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.04 -0.02 0.23 0.03 0.06 0.26 0.18 0.09 -0.25 0.00 0.01 0.02 0.09 0.04 -0.04 -0.01 -0.02 0.08 -0.03 0.00 0.04 0.00 0.00 0.11 -0.01 -0.08 0.07 0.10 0.05 -0.11 0.00 0.02 0.11 -0.09 -0.04 -0.15 -0.04 -0.01 0.01 -0.12 -0.07 -0.26 -0.10 -0.05 -0.18 -0.01 0.00 0.01 -0.04 -0.08 0.11 -0.01 -0.11 0.07 0.00 -0.08 0.05 0.13 0.07 -0.08 -0.10 -0.05 -0.21 -0.02 0.01 0.07 -0.17 -0.10 -0.41 -0.12 -0.07 -0.26 0.04 0.06 0.31 -0.05 0.03 -0.04 -0.07 -0.05 -0.11 0.21 -0.08 -0.08 -0.02 0.01 0.21 0.10 -0.03 -0.11 -0.02 0.05 0.12 -0.03 0.01 0.08 0.00 0.01 -0.01 0.01 0.17 0.11 0.11 -0.04 0.00 -0.07 -0.03 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