Gaussian 09 GINC-KIMIK2071 CBGUSER 000277715 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5064.inp" -scrdir="/scratch/" chk=000277715.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 000277715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 6 8 8 9 11 18 5 6 13 14 7 8 15 16 9 17 10 12 19 12 20 21 1.4637 1.3925 1.2022 1.4131 1.393 1.0023 1.4962 1.5397 1.1084 1.1084 1.3412 1.4958 1.1013 1.1012 1.4445 1.1033 1.4043 1.4199 1.0706 1.3979 1.0751 1.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 11 5 5 5 6 6 13 4 4 7 1 1 1 4 4 15 5 5 9 1 1 2 3 3 7 9 9 12 3 3 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 18 18 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 2 5 5 7 10 10 12 19 19 12 20 20 11 21 21 110.6173 109.0303 125.2376 125.7321 104.8772 111.2331 111.2271 111.6147 111.6106 106.3863 130.2695 107.762 121.9685 107.2761 105.073 105.071 113.8913 113.9001 110.7656 126.387 118.0016 115.6114 118.9641 109.4674 131.5685 120.5852 107.0022 132.4126 108.0706 126.6278 125.3015 108.008 122.714 129.2781 107.8889 125.8372 126.2739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 11 11 18 18 9 9 18 18 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 5 5 17 17 3 3 7 7 9 9 19 19 3 3 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 8 8 9 9 9 9 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 4 15 16 2 5 7 10 7 10 12 20 12 20 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 1 2 1 2 3 10 3 10 12 19 12 19 11 21 11 21 10 21 10 21 0.017 -121.5174 121.5605 179.9902 -0.0095 179.9942 0.0035 -0.0372 179.9721 -0.005 -179.9975 -179.9734 0.0341 -179.9869 0.0118 -59.1821 120.8166 59.2165 -120.7847 -0.0173 115.8076 -115.8447 -120.5697 -4.7448 123.603 120.5256 -123.6495 4.6983 0.0016 179.9985 -179.997 0.0 -0.002 179.9983 179.9968 -0.0028 179.9861 -0.026 -0.0109 179.977 -0.0006 179.9948 -179.9898 0.0056 -0.0024 179.9992 -179.9979 0.0037 0.0046 -179.9971 179.9964 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3832 LenP2D= 13545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00978 0.01102 0.01475 0.01499 0.01642 0.01705 0.01751 0.01908 0.01949 0.01951 0.02015 0.02170 0.02866 0.04186 0.04430 0.05504 0.05906 0.08264 0.09139 0.11622 0.11832 0.14288 0.16000 0.16001 0.16005 0.16044 0.21983 0.22052 0.22910 0.23182 0.24252 0.24997 0.25046 0.26297 0.27166 0.30556 0.32762 0.32772 0.33284 0.33442 0.33546 0.33787 0.36484 0.36741 0.37084 0.37203 0.38437 0.39266 0.40799 0.42825 0.44714 0.45573 0.46252 0.47349 0.56721 0.93899 RFO step: Lambda=-1.54233995D-06. 1 2 3 0.00147275 0.00000444 0.00000000 0.00000608 0.00000394 0.00000394 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.81556 2.68688 2.35956 2.66460 2.61796 1.92636 2.85595 2.94634 2.09109 2.09108 2.59319 2.80471 2.08345 2.08341 2.72325 2.08197 2.68472 2.69864 2.05546 2.66039 2.05615 2.05719 1.92505 1.92774 2.16519 2.19026 1.80786 1.94836 1.94911 1.94590 1.94540 1.86888 2.26499 1.92104 2.09715 1.87488 1.86699 1.86685 1.96916 1.96903 1.91084 2.22869 2.00783 2.04666 2.12400 1.89595 2.26323 2.10008 1.85108 2.33203 1.88795 2.19391 2.20132 1.88050 2.12674 2.27595 1.87752 2.21349 2.19218 -0.00023 -2.11886 2.11817 3.14019 0.00157 -3.14095 -0.00014 -0.00031 3.14049 0.00010 3.14146 -3.14052 0.00084 -3.13772 0.00210 -1.04184 2.09798 1.04980 -2.09357 -0.00114 2.05213 -2.05418 -2.09870 -0.04542 2.13146 2.09705 -2.13286 0.04402 -0.00027 3.14029 -3.13993 0.00062 -0.00235 -3.14066 3.13766 -0.00065 3.13833 -0.00222 -0.00220 3.14044 0.00013 -3.14121 3.14079 -0.00055 -0.00007 3.14141 3.14127 -0.00043 -0.00001 -3.14150 -3.14135 0.00035 0.00017 0.00007 -0.00022 0.00022 -0.00002 -0.00014 0.00007 0.00000 -0.00002 -0.00001 0.00017 -0.00013 -0.00004 -0.00004 -0.00001 0.00000 0.00015 -0.00033 -0.00016 0.00011 -0.00008 -0.00010 0.00003 -0.00011 0.00003 0.00008 0.00012 -0.00005 -0.00004 0.00000 -0.00005 0.00002 -0.00007 -0.00004 0.00011 -0.00014 0.00002 0.00003 0.00006 0.00003 0.00000 0.00014 -0.00008 -0.00006 -0.00025 0.00003 0.00022 0.00010 -0.00002 -0.00008 0.00003 -0.00007 0.00004 0.00003 0.00007 -0.00010 0.00007 0.00002 -0.00009 0.00003 0.00002 0.00000 0.00007 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00008 0.00004 -0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00008 0.00022 0.00002 -0.00008 -0.00008 0.00005 -0.00006 -0.00003 -0.00003 0.00007 -0.00063 0.00000 0.00001 -0.00023 0.00000 0.00008 -0.00017 -0.00011 0.00003 -0.00007 -0.00009 -0.00009 0.00009 -0.00013 0.00004 0.00000 0.00009 0.00010 -0.00023 -0.00024 0.00025 -0.00001 0.00007 -0.00007 -0.00010 0.00006 0.00006 -0.00008 -0.00007 0.00013 -0.00005 -0.00027 0.00032 -0.00023 0.00012 0.00012 0.00012 -0.00013 0.00001 0.00008 -0.00019 0.00012 -0.00004 0.00000 0.00004 0.00001 0.00011 -0.00012 -0.00004 0.00007 -0.00014 -0.00012 0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00009 0.00007 -0.00013 -0.00015 0.00032 0.00030 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00010 0.00013 -0.00011 0.00011 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00056 0.00024 -0.00007 0.00056 -0.00006 -0.00026 0.00016 0.00014 -0.00007 -0.00005 0.00039 -0.00053 -0.00014 -0.00012 -0.00011 0.00000 0.00041 -0.00087 -0.00039 0.00027 -0.00019 -0.00025 0.00013 -0.00036 -0.00002 0.00038 0.00050 -0.00018 -0.00038 0.00033 -0.00029 0.00003 -0.00027 -0.00022 0.00049 -0.00061 -0.00029 -0.00021 0.00050 0.00014 0.00037 0.00066 -0.00052 -0.00014 -0.00106 0.00020 0.00089 0.00037 0.00000 -0.00037 0.00004 -0.00045 0.00041 0.00015 0.00041 -0.00056 0.00017 0.00033 -0.00050 0.00308 0.00299 0.00280 0.00669 -0.00446 0.00034 0.00062 -0.00007 0.00022 -0.00048 -0.00030 -0.00006 0.00011 -0.00148 -0.00215 -0.00089 -0.00156 -0.00124 -0.00191 -0.00049 -0.00094 0.00008 -0.00073 -0.00119 -0.00017 -0.00079 -0.00125 -0.00023 -0.00022 -0.00039 0.00050 0.00034 0.00416 -0.00817 0.00356 -0.00876 -0.00046 -0.00083 -0.00029 -0.00067 -0.00053 -0.00041 -0.00019 -0.00007 0.00025 0.00017 0.00014 0.00006 0.00014 0.00021 -0.00006 0.00001 0.00071 0.00033 0.00014 0.00057 -0.00014 -0.00034 0.00022 0.00008 -0.00010 -0.00008 0.00046 -0.00116 -0.00013 -0.00012 -0.00034 0.00001 0.00049 -0.00104 -0.00050 0.00030 -0.00026 -0.00034 0.00004 -0.00027 -0.00015 0.00042 0.00050 -0.00009 -0.00028 0.00010 -0.00053 0.00028 -0.00028 -0.00014 0.00042 -0.00071 -0.00022 -0.00014 0.00042 0.00007 0.00051 0.00061 -0.00079 0.00018 -0.00132 0.00031 0.00099 0.00049 -0.00013 -0.00036 0.00012 -0.00065 0.00053 0.00011 0.00041 -0.00052 0.00018 0.00044 -0.00062 0.00305 0.00306 0.00266 0.00656 -0.00438 0.00033 0.00060 -0.00007 0.00021 -0.00046 -0.00029 -0.00006 0.00012 -0.00139 -0.00208 -0.00102 -0.00171 -0.00092 -0.00161 -0.00051 -0.00099 0.00008 -0.00075 -0.00123 -0.00016 -0.00081 -0.00130 -0.00022 -0.00023 -0.00039 0.00051 0.00036 0.00406 -0.00804 0.00345 -0.00865 -0.00049 -0.00086 -0.00034 -0.00070 -0.00051 -0.00041 -0.00018 -0.00009 0.00024 0.00016 0.00014 0.00006 0.00013 0.00021 -0.00006 0.00002 2.81626 2.68721 2.35970 2.66518 2.61782 1.92602 2.85617 2.94642 2.09099 2.09100 2.59365 2.80355 2.08331 2.08329 2.72291 2.08197 2.68521 2.69760 2.05495 2.66069 2.05589 2.05684 1.92509 1.92746 2.16504 2.19068 1.80836 1.94827 1.94883 1.94600 1.94487 1.86915 2.26471 1.92090 2.09757 1.87417 1.86676 1.86671 1.96958 1.96910 1.91135 2.22930 2.00704 2.04684 2.12268 1.89625 2.26422 2.10058 1.85095 2.33166 1.88807 2.19327 2.20185 1.88061 2.12714 2.27544 1.87769 2.21393 2.19156 0.00282 -2.11580 2.12083 -3.13644 -0.00281 -3.14062 0.00046 -0.00038 3.14070 -0.00036 3.14117 -3.14058 0.00096 -3.13911 0.00002 -1.04286 2.09627 1.04887 -2.09518 -0.00165 2.05114 -2.05409 -2.09945 -0.04666 2.13130 2.09624 -2.13416 0.04380 -0.00050 3.13990 -3.13942 0.00098 0.00171 3.13448 3.14111 -0.00930 3.13784 -0.00307 -0.00254 3.13974 -0.00038 3.14156 3.14060 -0.00064 0.00017 3.14157 3.14141 -0.00038 0.00012 -3.14129 -3.14141 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000080 0.008829 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.708861e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 6 8 8 9 11 18 5 6 13 14 7 8 15 16 9 17 10 12 19 12 20 21 1.4899 1.4218 1.2486 1.41 1.3854 1.0194 1.5113 1.5591 1.1066 1.1066 1.3723 1.4842 1.1025 1.1025 1.4411 1.1017 1.4207 1.4281 1.0877 1.4078 1.0881 1.0886 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 9 9 11 5 5 5 6 6 13 4 4 7 1 1 1 4 4 15 5 5 9 1 1 2 3 3 7 9 9 12 3 3 12 10 10 11 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 11 18 18 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 2 5 5 7 10 10 12 19 19 12 20 20 11 21 21 110.2973 110.4511 124.0565 125.4924 103.5826 111.6327 111.6757 111.4918 111.4634 107.0788 129.7745 110.0675 120.1579 107.4227 106.9704 106.9626 112.8248 112.817 109.4832 127.6946 115.0403 117.2651 121.6964 108.6298 129.6735 120.3258 106.0588 133.6154 108.1716 125.702 126.1264 107.7446 121.853 130.4024 107.5739 126.8234 125.6028 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 8 6 6 11 11 18 18 9 9 18 18 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 5 5 17 17 3 3 7 7 9 9 19 19 3 3 20 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 6 6 6 8 8 9 9 9 9 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 4 15 16 2 5 7 10 7 10 12 20 12 20 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 1 2 1 2 3 10 3 10 12 19 12 19 11 21 11 21 10 21 10 -0.0132 -121.402 121.3621 -180.0804 0.0898 -179.9632 -0.0082 -0.0179 179.9371 0.0057 179.9923 -179.9386 0.048 -179.778 0.1204 -59.693 120.2054 60.1488 -119.9528 -0.0655 117.5785 -117.6956 -120.2465 -2.6025 122.1234 120.1521 -122.2038 2.5221 -0.0152 179.9252 -179.9049 0.0356 -0.1348 180.0533 179.7749 -0.037 179.8133 -0.127 -0.126 179.9338 0.0074 180.0219 179.9538 -0.0318 -0.0042 179.9897 179.9813 -0.0248 -0.0008 -179.9948 -179.9859 -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 = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 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H 1S 2S 20 H 1S 2S 21 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13241 0.85925 0.95723 0.87541 1.17674 0.97950 1.26718 0.37069 0.13397 0.46154 1.13244 0.85923 0.97423 0.82861 1.28354 1.09931 1.03110 0.41492 0.21824 0.35606 1.15917 0.83110 0.83197 0.73392 0.98201 1.00587 1.12662 0.13964 0.16753 0.45451 1.17419 0.81420 0.72210 0.66776 0.88077 0.89001 0.93641 0.09826 0.12555 0.24287 1.17429 0.81401 0.75029 0.39397 0.91294 0.89053 0.82023 -0.01240 -0.18832 0.22495 1.17438 0.81414 0.74593 0.62642 0.86712 0.75080 0.98081 0.09061 0.05712 0.22211 1.17433 0.81396 0.74815 0.57646 0.92264 0.95171 0.76312 0.06136 0.18436 0.22442 1.17453 0.81387 0.80364 0.21203 0.88172 0.85407 0.75872 0.18141 0.04885 0.15812 1.17435 0.81411 0.75994 0.31578 0.86614 0.86550 0.85692 -0.12039 -0.15801 0.21512 1.17430 0.81413 0.74958 0.53670 0.91399 0.92928 0.80448 0.02247 0.14877 0.26803 1.17437 0.81430 0.76078 0.44869 0.87307 0.89488 0.82661 0.10214 0.08845 0.24869 1.17433 0.81420 0.75121 0.50137 0.91657 0.91774 0.80603 0.06964 0.07843 0.26505 0.50888 0.24535 0.50886 0.24542 0.51623 0.25395 0.51624 0.25389 0.50863 0.24477 0.50011 0.18671 0.52338 0.21673 0.51754 0.21893 0.51996 0.22324 5.1721 -2.3657 -0.3772 5.6999 -76.3111 -62.1367 -72.1184 17.2726 2.0759 0.0079 -6.1224 8.0520 -1.9297 17.2726 2.0759 0.0079 98.7513 1.7906 -18.3529 25.3612 -15.7080 -12.9641 -15.3994 0.5793 -6.6673 5.6569 -2638.6038 -559.8744 -96.5455 99.1762 58.9789 37.6593 -20.1279 39.9454 -19.7150 -493.6601 -479.7733 -112.9881 -6.8183 19.8587 -6.1849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333727 0.000000 6.112851 5.234263 0.000000 2.458027 3.675151 4.623112 0.000000 2.360654 2.475496 3.775747 1.511306 0.000000 1.489928 3.575364 6.037329 1.559137 2.412822 0.000000 3.650436 2.979269 2.473240 2.611661 1.372258 3.768039 0.000000 1.421836 1.248626 4.936335 2.454825 1.484187 2.389819 2.476349 0.000000 4.885544 4.418838 1.410046 3.220366 2.525499 4.667233 1.441081 3.855912 0.000000 5.478188 5.526408 2.261611 3.308625 3.260668 4.867403 2.630520 4.733524 1.420692 0.000000 7.181459 6.543259 1.385363 5.363722 4.821690 6.880486 3.651701 6.121167 2.296202 2.288087 0.000000 6.875118 6.710486 2.256104 4.735975 4.598895 6.294981 3.733778 6.039870 2.307195 1.428057 1.407817 0.000000 3.219755 4.383415 4.645170 1.106558 2.177511 2.218006 2.983228 3.215905 3.276379 3.092160 5.216700 4.455916 0.000000 3.218829 4.382649 4.652429 1.106551 2.178042 2.217641 2.986399 3.214616 3.282131 3.098142 5.224771 4.463292 1.779927 0.000000 2.096266 4.218622 6.672733 2.231606 3.171228 1.102512 4.477597 3.109424 5.304201 5.397534 7.456642 6.801501 2.392713 2.988113 0.000000 2.096149 4.218909 6.677800 2.231494 3.171994 1.102491 4.479993 3.109058 5.307712 5.400569 7.462085 6.805905 2.987910 2.392028 1.800510 0.000000 3.977353 2.600344 2.668364 3.540477 2.092058 4.454578 1.101729 2.599885 2.178344 3.548512 4.022587 4.439979 3.971367 3.974029 5.168279 5.170827 0.000000 6.335658 5.084161 1.019387 5.197076 4.109930 6.489471 2.737820 5.034659 2.153434 3.243250 2.144350 3.240777 5.315781 5.323126 7.152007 7.157655 2.500733 0.000000 5.157383 5.665895 3.315184 2.769741 3.221482 4.287724 3.053715 4.687756 2.237191 1.087700 3.339670 2.248108 2.433255 2.437084 4.738980 4.740350 4.109434 4.263969 0.000000 8.198650 7.397499 2.166594 6.445113 5.839315 7.953195 4.604889 7.080436 3.324957 3.356954 1.088069 2.269696 6.291304 6.299907 8.529386 8.535548 4.815789 2.553174 4.383507 0.000000 7.712889 7.725794 3.306120 5.438393 5.515718 6.983988 4.764195 6.984703 3.361913 2.255645 2.225184 1.088616 5.056451 5.063582 7.424859 7.429130 5.516769 4.257197 2.721802 2.747383 0.000000 2.3677127 0.4870182 0.4060299 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3818 LenP2D= 13492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.619496961268 -552.687542544187 -0.068045582919 -552.748688810283 -0.061146266096 -552.391717794524 0.356971015760 -552.806452613675 -0.414734819151 -552.835623930464 -0.029171316789 -552.837160209866 -0.001536279402 -552.837215744801 -0.000055534934 -552.837221522151 -0.000005777350 -552.837131496895 0.000090025256 -552.837131643223 -0.000000146329 -552.837131719460 -0.000000076236 -552.837131857929 -0.000000138469 -552.837131865972 -0.000000008043 -552.837131866308 -0.000000000336 -552.837131866396 -0.000000000088 -552.837131866409 -0.000000000013 -552.837131866 17 5.507635779915e+02 -2.585535996572e+03 8.342632765045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03484892e+00 -9.30723864e-01 -1.48420060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011023671 -0.006287603 -0.000168669 -0.011065424 0.074191410 0.006601327 0.004760760 -0.023624078 -0.002143858 0.012443297 -0.011927648 -0.001356470 -0.033059977 -0.007922475 0.000458958 -0.008933252 -0.006931524 -0.000313412 0.027351866 0.017846669 0.000569776 0.021335989 -0.043746898 -0.004401756 -0.006866423 0.011917456 0.001253724 0.006334559 0.000748685 -0.000125190 -0.006187780 0.003723724 0.000549455 -0.002430458 0.002330347 0.000259034 -0.000609579 -0.000447114 0.000612008 -0.000740357 -0.000388539 -0.000654024 0.002308087 -0.005600610 0.000456787 0.002243411 -0.005448750 -0.001539689 -0.003677228 -0.001648215 -0.000019432 -0.001891965 0.014735035 0.001278525 -0.006895379 -0.009262475 -0.000556695 0.007573363 0.005807281 0.000215502 0.009030161 -0.008064679 -0.000975900 0.074191410 0.014050513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -552.845351927873 -552.845369769966 -0.000017842093 -552.845363412073 0.000006357893 -552.845379254866 -0.000015842793 -552.845380074883 -0.000000820017 -552.845380128971 -0.000000054089 -552.845380141799 -0.000000012828 -552.845380144496 -0.000000002697 -552.845380144527 -0.000000000030 -552.845380144543 -0.000000000016 -552.845380144545 -0.000000000002 -552.845380145 11 5.502335136343e+02 -2.572555471568e+03 8.281218402097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793511 -18.744627 -14.064146 -10.013652 -9.961928 -9.954588 -9.948175 -9.931166 -9.926921 -9.924812 -9.911466 -9.910312 -0.990406 -0.924744 -0.915955 -0.758866 -0.724343 -0.704414 -0.668315 -0.614695 -0.561235 -0.555759 -0.537667 -0.495488 -0.472029 -0.448615 -0.435601 -0.419511 -0.406055 -0.385272 -0.383985 -0.367737 -0.363429 -0.358989 -0.354124 -0.345602 -0.331136 -0.297775 -0.267922 -0.239378 -0.237167 -0.216869 -0.192834 -0.092410 -0.007560 0.016271 0.035789 0.043554 0.055189 0.075279 0.090965 0.099452 0.107029 0.117309 0.133685 0.143541 0.152083 0.167574 0.177899 0.186506 0.192970 0.202466 0.219232 0.233083 0.239886 0.242024 0.259985 0.273581 0.292535 0.298405 0.304597 0.312094 0.324230 0.330764 0.338316 0.342807 0.352163 0.353591 0.368458 0.372327 0.399198 0.401050 0.405785 0.417807 0.433896 0.443116 0.458131 0.465142 0.478227 0.506277 0.523444 0.555957 0.562595 0.581317 0.589548 0.629375 0.668790 0.687144 0.745796 0.763561 0.781023 0.801673 0.807427 0.822682 0.838981 0.879489 0.890326 0.913420 0.937594 0.946356 0.952641 1.004306 1.047022 1.059378 1.070877 1.104902 1.125410 1.154826 1.164636 1.256912 1.334708 1.353123 1.379313 1.458696 1.659634 1.737824 22.287662 22.446146 22.489217 22.526077 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13247 0.85922 0.95927 0.88897 1.16669 0.96494 1.26378 0.37525 0.15326 0.46315 1.13253 0.85916 0.97730 0.85370 1.28891 1.05198 1.03399 0.44069 0.22497 0.37302 1.15918 0.83109 0.83242 0.73681 0.98515 1.00187 1.12286 0.13069 0.17815 0.45035 1.17422 0.81421 0.72213 0.67236 0.87126 0.88481 0.93682 0.09750 0.13117 0.24212 1.17433 0.81403 0.75047 0.41176 0.90653 0.88181 0.81581 -0.01877 -0.17657 0.23378 1.17442 0.81415 0.74504 0.63658 0.86276 0.73819 0.97822 0.09262 0.05897 0.21388 1.17436 0.81397 0.74950 0.58462 0.91630 0.95073 0.75347 0.05784 0.18349 0.22789 1.17462 0.81391 0.80179 0.24467 0.86112 0.84664 0.74552 0.17567 0.03793 0.16906 1.17435 0.81412 0.75978 0.32288 0.86855 0.85988 0.85657 -0.12369 -0.16990 0.21593 1.17434 0.81415 0.74862 0.55144 0.90470 0.92115 0.80034 0.02514 0.15219 0.26843 1.17438 0.81431 0.76113 0.45360 0.86418 0.89955 0.82329 0.09473 0.09193 0.24693 1.17436 0.81423 0.75072 0.50942 0.91208 0.90769 0.80447 0.07031 0.07174 0.26655 0.50961 0.24522 0.50962 0.24521 0.51516 0.25633 0.51519 0.25632 0.50792 0.24139 0.49241 0.18869 0.51569 0.23447 0.51183 0.22997 0.51245 0.23838 Mulliken charges: 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 C C C C C C C C C H H H H H H H H H -0.226999 -0.236252 -0.428577 -0.546608 0.206809 -0.314837 -0.412173 0.129073 0.421514 -0.360489 -0.224032 -0.281569 0.245169 0.245166 0.228507 0.228489 0.250692 0.318901 0.249844 0.258198 0.249171 0.00000 2.09240695e+00 -1.03128854e+00 -1.60785651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3184 -2.6213 -0.4087 5.9433 -75.4949 -62.4550 -72.5144 18.1668 2.0871 -0.0625 -5.3401 7.6998 -2.3597 18.1668 2.0871 -0.0625 98.4416 -2.5614 -18.6813 25.3845 -17.1867 -13.1076 -15.5289 -0.0019 -7.0308 5.7358 -2661.9456 -581.3519 -97.5392 104.2001 58.5068 45.4372 -21.9999 41.1275 -20.7077 -499.3892 -489.2070 -116.2748 -6.9856 20.4965 -5.5566 0 -552.8453801 3.117E-9 1.56E-4 -3.9702617,5.7246077,-1.754346,13.5065606,1.5517223,-0.0465042 C01 [X(C9H9N1O2)] 2.092407 -1.0312885 -0.1607857 @ -0.000113017 0.000195117 0.000091940 -0.000140276 -0.000267578 0.000107728 0.000222835 0.000322956 0.000040282 -0.000090018 0.000029990 -0.000026871 -0.000270283 0.000140997 0.000128689 0.000023022 -0.000426073 -0.000016920 0.000202500 -0.000172791 -0.000024279 0.000366516 0.000220343 -0.000314649 -0.000206297 0.000125587 -0.000015571 0.000375634 -0.000288471 -0.000020394 0.000018991 0.000162344 0.000005553 -0.000337860 -0.000227677 -0.000006007 0.000009322 0.000022921 0.000017749 -0.000007280 0.000023027 0.000001999 -0.000006129 0.000067361 0.000020158 -0.000001306 0.000050500 -0.000020123 -0.000009751 -0.000001339 0.000006103 -0.000011794 -0.000141728 -0.000008350 0.000030974 0.000164542 0.000022029 -0.000028633 -0.000109434 -0.000004244 -0.000027148 0.000109404 0.000015178 154.10179999999997 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000277715 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5429.inp" -scrdir="/scratch/" chk=000277715-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 000277715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000535 0.000167 0.012272 0.004843 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.532710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.3547285677 138 324 138 43 43 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 21 21 21 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333727 0.000000 6.112851 5.234263 0.000000 2.458028 3.675151 4.623112 0.000000 2.360654 2.475496 3.775747 1.511306 0.000000 1.489929 3.575365 6.037329 1.559138 2.412823 0.000000 3.650436 2.979269 2.473240 2.611661 1.372258 3.768039 0.000000 1.421836 1.248627 4.936335 2.454825 1.484187 2.389819 2.476349 0.000000 4.885544 4.418838 1.410047 3.220365 2.525498 4.667232 1.441081 3.855912 0.000000 5.478188 5.526408 2.261611 3.308624 3.260668 4.867403 2.630520 4.733524 1.420692 0.000000 7.181459 6.543258 1.385362 5.363722 4.821690 6.880486 3.651700 6.121167 2.296202 2.288087 0.000000 6.875117 6.710485 2.256104 4.735975 4.598895 6.294981 3.733778 6.039870 2.307195 1.428057 1.407817 0.000000 3.219755 4.383415 4.645170 1.106557 2.177511 2.218005 2.983229 3.215904 3.276378 3.092160 5.216700 4.455915 0.000000 3.218829 4.382649 4.652429 1.106551 2.178042 2.217641 2.986400 3.214616 3.282131 3.098142 5.224771 4.463293 1.779928 0.000000 2.096266 4.218622 6.672734 2.231606 3.171229 1.102511 4.477597 3.109424 5.304201 5.397534 7.456642 6.801501 2.392713 2.988113 0.000000 2.096150 4.218910 6.677801 2.231494 3.171994 1.102491 4.479993 3.109058 5.307712 5.400569 7.462085 6.805905 2.987910 2.392028 1.800510 0.000000 3.977353 2.600344 2.668364 3.540477 2.092058 4.454579 1.101729 2.599886 2.178343 3.548512 4.022587 4.439979 3.971367 3.974030 5.168280 5.170828 0.000000 6.335658 5.084161 1.019387 5.197075 4.109930 6.489471 2.737820 5.034659 2.153434 3.243250 2.144350 3.240776 5.315780 5.323126 7.152007 7.157655 2.500733 0.000000 5.157384 5.665895 3.315184 2.769741 3.221482 4.287725 3.053715 4.687756 2.237190 1.087699 3.339669 2.248107 2.433256 2.437084 4.738981 4.740350 4.109434 4.263968 0.000000 8.198650 7.397499 2.166593 6.445113 5.839315 7.953195 4.604889 7.080436 3.324958 3.356955 1.088069 2.269697 6.291304 6.299907 8.529387 8.535549 4.815789 2.553173 4.383507 0.000000 7.712889 7.725794 3.306120 5.438393 5.515717 6.983988 4.764195 6.984703 3.361913 2.255645 2.225183 1.088616 5.056452 5.063583 7.424859 7.429130 5.516768 4.257196 2.721801 2.747383 0.000000 C9H9NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,4,11,6,7,5,9,8,3,2,1/CRV:1.3,2.3,4.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1NCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s1s4;s5;s1s2s5;s3s7;s9;s3;s10s11;s4;s4;s6;s6;s7;s3;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3677125 0.4870182 0.4060299 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= 4095 NPrTT= 21189 LenC2= 3818 LenP2D= 13492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.53D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.635544848233 -552.694914617100 -0.059369768867 -552.734166822045 -0.039252204945 -552.430115760536 0.304051061508 -552.824207566106 -0.394091805570 -552.842653167874 -0.018445601767 -552.845252292191 -0.002599124317 -552.845375680874 -0.000123388683 -552.845383405009 -0.000007724135 -552.845388064807 -0.000004659799 -552.845389349113 -0.000001284305 -552.845389490261 -0.000000141148 -552.845389466246 0.000000024015 -552.845389528691 -0.000000062446 -552.845389531566 -0.000000002875 -552.845389532028 -0.000000000461 -552.845389532069 -0.000000000041 -552.845389532076 -0.000000000007 -552.845389532 18 5.502334276197e+02 -2.572555217902e+03 8.281216721829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 8.49D+02 2.76D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.70D+02 2.01D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 9.22D-01 1.05D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 6.41D-04 2.69D-03. 47 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 1.03D-07 3.55D-05. 7 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 4.90D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.11D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.793 -0.304 112.341 -0.063 0.028 52.181 443.219 8.707 233.912 -0.207 0.075 79.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT635.800S 2018-03-20T09:56:51.000+01:00 -18.79352 -18.74463 -14.06415 -10.01365 -9.96193 -9.95459 -9.94818 -9.93117 -9.92692 -9.92481 -9.91146 -9.91031 -0.99041 -0.92475 -0.91595 -0.75887 -0.72434 -0.70441 -0.66832 -0.61470 -0.56124 -0.55576 -0.53767 -0.49549 -0.47203 -0.44862 -0.43560 -0.41951 -0.40606 -0.38527 -0.38399 -0.36774 -0.36343 -0.35899 -0.35413 -0.34561 -0.33114 -0.29778 -0.26793 -0.23938 -0.23717 -0.21687 -0.19284 -0.09241 -0.00756 0.01627 0.03579 0.04355 0.05518 0.07527 0.09096 0.09945 0.10702 0.11730 0.13368 0.14353 0.15208 0.16757 0.17789 0.18650 0.19296 0.20246 0.21922 0.23306 0.23986 0.24197 0.25996 0.27356 0.29254 0.29840 0.30455 0.31209 0.32423 0.33075 0.33832 0.34280 0.35216 0.35358 0.36845 0.37232 0.39919 0.40102 0.40578 0.41780 0.43389 0.44314 0.45814 0.46513 0.47822 0.50627 0.52342 0.55596 0.56259 0.58132 0.58954 0.62938 0.66879 0.68713 0.74579 0.76356 0.78102 0.80168 0.80742 0.82267 0.83897 0.87947 0.89030 0.91342 0.93757 0.94634 0.95263 1.00429 1.04698 1.05936 1.07086 1.10489 1.12537 1.15482 1.16463 1.25689 1.33468 1.35312 1.37930 1.45868 1.65963 1.73784 22.28766 22.44615 22.48921 22.52608 22.55950 22.60387 22.64181 22.70970 22.74425 31.47359 41.50838 41.56083 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 O O N C C C C C C C C C H H H H H H H H H -0.226965 -0.236243 -0.428547 -0.546503 0.206829 -0.315099 -0.412182 0.129069 0.421512 -0.360517 -0.224030 -0.281584 0.245170 0.245155 0.228574 0.228546 0.250691 0.318908 0.249842 0.258193 0.249182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.226965 -0.236243 -0.109639 -0.056178 0.206829 0.142022 -0.161491 0.129069 0.421512 -0.110675 0.034162 -0.032401 0.00000 -2.05099894e+00 -1.12269375e+00 2.20551578e-03 2.04793066e+02 -3.04088821e-01 1.12341390e+02 -6.31292168e-02 2.77921967e-02 5.21806526e+01 -2.2791 -0.0001 0.0005 0.0008 8.5040 11.5909 13.2746 84.5045 100.4263 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 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 11.3324 84.4902 100.4261 104.6775 160.8620 235.4935 279.0112 301.7213 445.9293 511.9258 591.8671 615.9611 626.4238 653.8261 684.8017 688.2058 736.4909 737.2375 788.2049 804.3013 830.9931 873.0778 883.4867 935.0260 936.3772 946.9976 995.0065 1008.2318 1043.9500 1055.2895 1097.8518 1136.4022 1154.4058 1169.5164 1202.5957 1238.7531 1278.0016 1282.5996 1336.6619 1375.0902 1404.5318 1425.4139 1453.4753 1461.6094 1487.6350 1556.5336 1652.4804 1677.8362 2981.3068 3029.3855 3030.4017 3081.1345 3095.0364 3214.1618 3232.1579 3246.8435 3592.0527 2.3339 5.4965 2.7493 4.8075 5.1910 7.0280 5.1802 4.9908 2.8171 8.3483 2.1572 1.5018 8.4341 2.8749 6.7081 5.1645 1.2449 5.4794 5.9016 1.4159 1.2340 5.6745 1.3420 4.7183 1.4279 3.3010 3.1328 4.2774 1.6236 1.3125 2.0935 1.3816 2.5148 1.1265 1.1124 1.9245 1.6332 2.1680 1.3468 2.0939 2.9570 2.9574 4.0048 1.1233 1.0861 3.8248 10.9908 10.2064 1.0594 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