Gaussian 09 GINC-KIMIK2065 CBGUSER 000289987 EM64L-G09RevD.01 12-Apr-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 132.07639999999998 0 1 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10683.inp" -scrdir="/scratch/" chk=000289987.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 000289987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 6 6 7 8 8 8 9 10 10 10 4 5 9 5 9 12 6 7 7 8 11 13 14 15 10 16 17 18 1.3957 1.4136 1.2084 1.3957 1.4298 1.0232 1.3445 1.3736 1.4501 1.4779 1.0742 1.0997 1.1028 1.1027 1.4974 1.0995 1.1049 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 9 1 1 1 3 4 4 7 5 5 6 6 6 6 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 9 12 12 6 3 7 7 7 8 8 6 11 11 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 106.989 122.5485 116.3621 121.0894 108.4949 113.6862 109.8758 136.4379 109.9138 123.6024 126.4838 104.7265 128.0491 127.2244 111.9161 111.3678 111.3897 107.5875 107.5905 106.7345 120.8454 125.878 113.2767 112.7238 109.824 112.7196 106.6801 107.863 106.6784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 9 12 12 5 5 12 12 1 1 1 1 3 3 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 4 5 5 5 5 5 5 9 9 9 9 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 6 3 7 1 7 1 7 2 10 2 10 7 8 6 11 6 11 5 11 5 11 13 14 15 13 14 15 16 17 18 16 17 18 -0.0022 -179.9964 0.0009 -179.9784 0.0253 0.0184 -179.9779 -0.0067 179.9962 179.9966 -0.0005 0.0027 179.9911 0.0007 179.9959 179.9971 -0.0078 -0.0021 -179.9974 -179.9901 0.0147 179.5774 -59.9485 59.0842 -0.4362 120.0379 -120.9293 118.8286 0.0282 -118.7674 -61.1744 -179.9748 61.2296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2756 LenP2D= 9846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.77D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00801 0.00993 0.01056 0.01298 0.01369 0.01516 0.01700 0.01748 0.01836 0.02018 0.02129 0.07220 0.07447 0.07468 0.07519 0.12479 0.15511 0.16000 0.16000 0.16000 0.16007 0.16083 0.16162 0.16737 0.22064 0.24502 0.24729 0.25598 0.25671 0.28470 0.32071 0.33116 0.33380 0.33464 0.33484 0.33733 0.33734 0.33974 0.35824 0.37149 0.39760 0.40993 0.43807 0.45376 0.47064 0.51306 0.57068 0.85630 RFO step: Lambda=-1.14784753D-05. 1 2 3 0.00214681 0.00000337 0.00000000 0.00000212 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.80559 2.64148 2.38633 2.63174 2.65855 1.93414 2.56655 2.61874 2.72215 2.84916 2.04844 2.08158 2.08564 2.08550 2.88027 2.08917 2.07624 2.08918 1.88034 2.17412 2.02615 2.08292 1.81504 1.99565 1.92668 2.36086 1.97422 2.08314 2.22582 1.82849 2.21280 2.24190 1.92615 1.93583 1.93587 1.89277 1.89318 1.87852 2.12435 2.16709 1.99174 1.93986 1.89611 1.93978 1.90036 1.88673 1.90032 -0.00004 3.14155 0.00005 -3.14149 -0.00003 0.00008 3.14154 -0.00002 -3.14149 -3.14159 0.00012 0.00003 3.14117 -0.00003 3.14150 -3.14150 0.00003 0.00000 -3.14153 -3.14110 0.00056 3.13103 -1.05411 1.03245 -0.01108 2.08697 -2.10966 2.09139 0.00085 -2.08959 -1.05033 -3.14086 1.05188 0.00071 -0.00049 -0.00229 0.00015 0.00062 -0.00003 -0.00012 0.00030 0.00020 -0.00016 0.00013 0.00002 0.00010 0.00009 -0.00013 0.00005 0.00015 0.00005 -0.00033 -0.00018 0.00006 0.00013 0.00014 0.00002 0.00042 -0.00044 -0.00002 0.00015 -0.00012 -0.00021 0.00015 0.00006 0.00005 0.00011 0.00011 -0.00008 -0.00008 -0.00011 0.00001 0.00033 -0.00034 0.00017 0.00011 0.00017 -0.00016 -0.00014 -0.00016 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00472 -0.00305 -0.00120 0.00102 0.00002 0.00011 -0.00050 0.00021 -0.00021 -0.00013 -0.00049 -0.00023 -0.00016 -0.00017 -0.00118 -0.00027 0.00013 -0.00027 -0.00115 0.00042 -0.00103 0.00061 -0.00050 0.00057 0.00166 -0.00222 0.00027 -0.00087 0.00060 -0.00028 -0.00072 0.00100 0.00088 -0.00014 -0.00013 -0.00033 -0.00032 0.00000 0.00079 -0.00130 0.00052 0.00129 -0.00080 0.00129 -0.00081 -0.00024 -0.00081 -0.00008 0.00004 0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00009 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00003 -0.00042 -0.00035 -0.00052 -0.00051 -0.00044 -0.00061 -0.00065 0.00006 0.00077 -0.00069 0.00002 0.00074 -0.00036 0.00026 -0.00201 -0.00010 0.00152 -0.00015 0.00000 0.00026 0.00079 -0.00066 0.00066 0.00023 0.00040 0.00039 0.00020 0.00031 0.00048 0.00031 -0.00023 -0.00111 0.00088 0.00023 0.00000 0.00021 0.00073 -0.00094 0.00053 0.00059 -0.00112 -0.00104 0.00116 -0.00012 -0.00032 0.00073 0.00073 -0.00027 -0.00023 -0.00069 -0.00059 0.00228 -0.00169 0.00048 0.00121 0.00045 -0.00078 -0.00064 -0.00078 0.00057 -0.00030 -0.00031 0.00000 0.00002 -0.00001 0.00001 0.00022 -0.00015 0.00023 -0.00014 -0.00063 -0.00037 -0.00006 0.00006 -0.00008 0.00004 0.00046 0.00034 0.00018 0.00005 -0.00119 -0.00126 -0.00117 -0.00089 -0.00096 -0.00087 0.00000 -0.00010 -0.00018 0.00038 0.00028 0.00020 0.00437 -0.00279 -0.00321 0.00092 0.00154 -0.00004 -0.00050 0.00047 0.00058 -0.00079 0.00017 0.00001 0.00024 0.00022 -0.00097 0.00003 0.00060 0.00003 -0.00137 -0.00069 -0.00015 0.00084 -0.00050 0.00077 0.00239 -0.00316 0.00080 -0.00027 -0.00052 -0.00132 0.00043 0.00088 0.00056 0.00059 0.00060 -0.00060 -0.00055 -0.00069 0.00020 0.00097 -0.00117 0.00176 0.00041 0.00173 -0.00158 -0.00088 -0.00159 0.00049 -0.00026 -0.00027 -0.00004 -0.00003 -0.00004 -0.00003 0.00021 -0.00012 0.00022 -0.00012 -0.00055 -0.00036 -0.00005 0.00006 -0.00007 0.00005 0.00040 0.00028 0.00020 0.00008 -0.00162 -0.00161 -0.00169 -0.00140 -0.00140 -0.00147 -0.00066 -0.00005 0.00059 -0.00031 0.00030 0.00094 2.80996 2.63869 2.38311 2.63266 2.66008 1.93409 2.56605 2.61921 2.72273 2.84837 2.04861 2.08159 2.08588 2.08571 2.87929 2.08921 2.07684 2.08921 1.87897 2.17343 2.02600 2.08375 1.81454 1.99642 1.92907 2.35769 1.97502 2.08287 2.22530 1.82718 2.21323 2.24278 1.92671 1.93643 1.93647 1.89217 1.89263 1.87783 2.12456 2.16807 1.99056 1.94162 1.89652 1.94152 1.89878 1.88585 1.89873 0.00045 3.14129 -0.00022 -3.14153 -0.00005 0.00004 3.14152 0.00019 3.14157 -3.14137 0.00000 -0.00052 3.14081 -0.00008 3.14156 -3.14157 0.00007 0.00040 -3.14124 -3.14091 0.00064 3.12942 -1.05572 1.03076 -0.01248 2.08557 -2.11113 2.09073 0.00081 -2.08900 -1.05064 -3.14057 1.05282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002295 0.000311 0.006231 0.002148 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.806762e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 5 6 6 7 8 8 8 9 10 10 10 4 5 9 5 9 12 6 7 7 8 11 13 14 15 10 16 17 18 1.4847 1.3978 1.2628 1.3927 1.4068 1.0235 1.3582 1.3858 1.4405 1.5077 1.084 1.1015 1.1037 1.1036 1.5242 1.1055 1.0987 1.1055 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0023|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 4 5 5 9 1 1 1 3 4 4 7 5 5 6 6 6 6 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 5 9 12 12 6 3 7 7 7 8 8 6 11 11 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 107.7358 124.5679 116.0897 119.3424 103.9943 114.3424 110.3905 135.2671 113.1146 119.3553 127.5302 104.7648 126.784 128.4511 110.3601 110.9152 110.9171 108.4478 108.4712 107.6312 121.7164 124.1654 114.1182 111.1456 108.6389 111.1414 108.8824 108.1019 108.8801 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 5 4 4 9 9 12 12 5 5 12 12 1 1 1 1 3 3 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 4 5 5 5 5 5 5 9 9 9 9 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 6 3 7 1 7 1 7 2 10 2 10 7 8 6 11 6 11 5 11 5 11 13 14 15 13 14 15 16 17 18 16 17 -0.0025 179.9973 0.0027 -179.9943 -0.0015 0.0044 179.9972 -0.0011 180.0057 -179.9999 0.007 0.0015 179.976 -0.0017 179.9946 -179.9947 0.0016 0.0 -179.9962 -179.972 0.0318 179.3948 -60.3959 59.155 -0.6347 119.5746 -120.8746 119.8279 0.0488 -119.7247 -60.1792 -179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.197735 0.000000 2.351887 2.297048 0.000000 1.395725 4.947691 3.535800 0.000000 1.413556 2.803764 1.395730 2.258124 0.000000 2.224001 4.388525 3.629366 1.344471 2.236562 0.000000 2.281480 2.941602 2.571630 2.288773 1.373593 1.450096 0.000000 3.648615 5.450615 5.050342 2.488168 3.674996 1.477874 2.614460 0.000000 3.703650 1.208429 1.429806 4.735806 2.477852 4.510968 3.170894 5.785354 0.000000 4.778111 2.413169 2.445116 5.976355 3.768192 5.923283 4.638180 7.247564 1.497382 0.000000 3.326148 2.530361 3.049250 3.321839 2.204422 2.267442 1.074197 2.997202 3.162767 4.655334 0.000000 2.447269 3.210513 1.023239 3.810220 2.064803 4.225069 3.401302 5.695467 2.145300 2.598317 4.015011 0.000000 4.358247 5.246598 5.324418 3.392487 4.042656 2.146284 2.754411 1.099659 5.802281 7.297963 2.717265 6.107382 0.000000 4.076616 6.151307 5.645929 2.835627 4.278096 2.141908 3.336260 1.102752 6.442075 7.878163 3.754564 6.222458 1.777117 0.000000 4.074581 6.158891 5.649238 2.830684 4.280615 2.142169 3.341306 1.102740 6.447817 7.883547 3.762666 6.224154 1.777142 1.769855 0.000000 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13257 0.85899 0.97586 0.89772 0.94483 1.16728 1.25858 0.18220 0.34545 0.45473 1.13244 0.85925 0.97358 0.83667 1.32235 1.08557 1.00710 0.41463 0.20144 0.36218 1.15914 0.83113 0.82590 0.72867 0.95277 0.99287 1.17881 0.10394 0.16320 0.48313 1.16018 0.82981 0.92784 0.81271 0.82151 1.00966 0.94893 0.10588 0.14317 0.29105 1.17441 0.81415 0.78419 0.21473 0.81201 0.85094 0.86721 -0.08561 0.04614 0.19159 1.17442 0.81405 0.77998 0.31217 0.92627 0.85847 0.78644 -0.03551 -0.06980 0.23276 1.17425 0.81421 0.74699 0.51498 0.87889 0.94771 0.84297 0.07000 0.21963 0.26946 1.17414 0.81437 0.72501 0.70731 0.90046 0.91424 0.94228 0.16450 0.19904 0.22254 1.17453 0.81413 0.79675 0.21467 0.89820 0.85748 0.73943 0.06729 0.05019 0.14832 1.17414 0.81430 0.72494 0.71816 0.88378 0.94241 0.93391 0.16075 0.24676 0.20697 0.50787 0.18345 0.48860 0.18045 0.50950 0.25064 0.50613 0.24398 0.50612 0.24396 0.50588 0.24568 0.50265 0.23069 0.50588 0.24567 2.6409 -0.3515 -0.0031 2.6642 -49.2041 -61.3035 -59.0245 -16.4490 0.0593 0.0234 7.3066 -4.7928 -2.5138 -16.4490 0.0593 0.0234 28.5413 -0.7415 -0.0050 3.1689 4.7345 -0.0465 1.1469 -1.5404 -0.0046 -0.0069 -1740.1879 -383.3384 -69.8052 -40.9706 0.7492 5.4985 0.6555 0.6397 0.5998 -408.0129 -321.7917 -77.8089 0.3608 0.3541 14.6106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.240125 0.000000 2.344817 2.332757 0.000000 1.484656 5.061681 3.615870 0.000000 1.397811 2.861800 1.392657 2.328616 0.000000 2.241436 4.423100 3.626481 1.358160 2.238948 0.000000 2.285618 2.984784 2.569409 2.335746 1.385775 1.440499 0.000000 3.690776 5.516500 5.081177 2.474966 3.712861 1.507710 2.644678 0.000000 3.683910 1.262789 1.406843 4.806891 2.478303 4.510120 3.180601 5.825257 0.000000 4.779608 2.465665 2.460628 6.074144 3.793726 5.949656 4.675146 7.313979 1.524171 0.000000 3.332458 2.531513 3.026276 3.378214 2.212326 2.278610 1.083985 3.052794 3.153727 4.672359 0.000000 2.444747 3.237780 1.023503 3.898053 2.059310 4.231434 3.403293 5.733032 2.106645 2.579899 3.997201 0.000000 4.385322 5.291511 5.338686 3.383726 4.068728 2.154571 2.770670 1.101525 5.832366 7.354819 2.761974 6.127581 0.000000 4.107854 6.206937 5.664449 2.801871 4.301805 2.163178 3.354772 1.103672 6.468461 7.930148 3.800518 6.248049 1.789094 0.000000 4.104396 6.217887 5.668740 2.793702 4.304905 2.163145 3.361613 1.103597 6.476389 7.937513 3.811906 6.249871 1.789296 1.781533 0.000000 4.912616 3.186665 2.763036 6.266099 4.099464 6.278941 5.097473 7.681750 2.181981 1.105544 5.206396 2.627927 7.800007 8.364453 8.177898 0.000000 5.722608 2.584482 3.377796 6.931545 4.608138 6.644526 5.280001 7.915574 2.144913 1.098698 5.062678 3.646224 7.817169 8.559677 8.568835 1.793197 0.000000 4.913381 3.186091 2.763619 6.266680 4.099866 6.279195 5.097530 7.681735 2.181930 1.105546 5.206151 2.629062 7.802294 8.170380 8.369377 1.789964 1.793174 0.000000 3.5666242 0.7043030 0.5925919 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2751 LenP2D= 9814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.80D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.499774568695 -492.392695529512 0.107079039183 -492.667863070459 -0.275167540947 -492.716518348652 -0.048655278193 -492.734107412143 -0.017589063491 -492.735939289876 -0.001831877733 -492.736117537733 -0.000178247857 -492.736133994920 -0.000016457187 -492.736136216464 -0.000002221544 -492.736176106690 -0.000039890226 -492.736175725710 0.000000380979 -492.736176219550 -0.000000493839 -492.736176226413 -0.000000006863 -492.736176229308 -0.000000002895 -492.736176229916 -0.000000000608 -492.736176229935 -0.000000000019 -492.736176229940 -0.000000000006 -492.736176229941 -0.000000000001 -492.736176230 18 4.909349086422e+02 -2.165030861143e+03 6.745869068823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048707. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03899994e+00 -1.38300225e-01 -1.23507935e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029229802 0.002555884 -0.000048482 -0.012771292 0.074044105 -0.000273273 0.000876368 0.006487268 -0.000019561 -0.053966337 -0.006553262 0.000103792 0.015420653 -0.010473335 0.000012977 0.028807733 -0.000023165 0.000009084 -0.007898572 0.001589517 -0.000000515 -0.016339007 0.004182727 -0.000008837 -0.003165392 -0.072593791 0.000278538 0.021362329 0.001104169 -0.000022623 0.003995412 0.005798254 -0.000026206 0.001247658 0.000871375 -0.000000539 0.002674069 0.000363269 0.000004220 -0.000848083 -0.000502173 -0.001165951 -0.000831211 -0.000547141 0.001127560 -0.002112528 -0.003178689 0.003043992 -0.003566852 0.000070255 0.000002116 -0.002114751 -0.003195267 -0.003016292 0.074044105 0.017687193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.745546988749 -492.745601503671 -0.000054514922 -492.745590131451 0.000011372220 -492.745603849279 -0.000013717828 -492.745604358044 -0.000000508765 -492.745604374294 -0.000000016251 -492.745604379630 -0.000000005336 -492.745604380433 -0.000000000803 -492.745604380503 -0.000000000069 -492.745604380519 -0.000000000017 -492.745604380516 0.000000000004 -492.745604381 11 4.905360411836e+02 -2.154992060223e+03 6.698340371080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048149. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 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 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 -18.844466 -18.761011 -14.070983 -14.043919 -10.031951 -10.014394 -9.950327 -9.922330 -9.913968 -9.906249 -1.038263 -0.974982 -0.886166 -0.802679 -0.727732 -0.689902 -0.662191 -0.598525 -0.555817 -0.522564 -0.480290 -0.443737 -0.434316 -0.428100 -0.409647 -0.381496 -0.377378 -0.376384 -0.365699 -0.352777 -0.346309 -0.332644 -0.289323 -0.257107 -0.254955 -0.227837 -0.210529 -0.072478 -0.029293 0.000883 0.029537 0.034348 0.085045 0.098027 0.108734 0.120512 0.129954 0.144361 0.158208 0.163057 0.168366 0.174945 0.183140 0.193397 0.224907 0.233808 0.241861 0.244949 0.250385 0.268752 0.279548 0.291376 0.307900 0.336870 0.340522 0.363500 0.368311 0.390579 0.392664 0.413928 0.433416 0.458131 0.479978 0.497265 0.517159 0.526813 0.541952 0.587249 0.593371 0.616866 0.648999 0.659997 0.723668 0.737686 0.749083 0.769020 0.809463 0.847070 0.853977 0.889811 0.928671 0.933326 1.016594 1.032756 1.036817 1.061091 1.070872 1.097908 1.103218 1.195787 1.244476 1.312613 1.375117 1.386640 1.621291 1.715662 22.323718 22.392641 22.482206 22.591778 22.618163 22.697189 31.454589 31.470450 41.487153 41.516867 29.116230 29.117469 22.044308 22.048260 15.958993 15.956432 15.954572 15.954912 15.953939 15.956083 2.378479 2.471006 2.201792 2.169514 1.784772 1.632403 1.505267 1.791176 1.564571 1.879873 1.601248 1.586393 1.210223 1.427711 1.218200 1.390936 1.083602 1.519759 1.959083 1.351420 1.533283 2.158631 1.896858 2.059951 1.736347 2.393778 1.700547 2.110493 2.082570 2.858594 1.813932 1.389639 1.467786 1.460917 1.450336 1.330918 1.454240 1.289462 1.391647 1.177550 1.466875 0.947878 1.521688 1.784764 1.855815 1.185934 1.182851 1.376518 1.471371 1.219860 1.818263 1.378386 1.540615 1.382444 2.324387 2.189659 2.440437 1.442142 2.632109 1.403371 2.117835 2.628093 2.759295 2.859551 2.599244 2.363856 2.073639 1.839401 2.046304 2.240339 2.775139 2.119794 2.605850 2.701213 2.662397 2.371240 2.888781 2.847295 2.844877 3.077527 2.647528 2.930271 2.850202 2.528513 2.761306 2.531725 2.668541 2.700793 2.861407 2.591749 2.617016 3.107134 3.834497 3.726066 5.093419 5.281377 57.407526 57.405569 57.408797 57.386573 57.390920 57.387641 80.073826 80.066543 105.842574 105.847121 4.905360411836D+02 PT323.500S 2018-04-12T21:32:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.218209 -0.195213 -0.419569 -0.050726 0.330226 0.220752 -0.479081 -0.763878 0.238990 -0.806129 0.308677 0.330946 0.239852 0.249894 0.249921 0.248433 0.266658 0.248456 0.00000 -10.01439 -9.95033 -9.92233 -9.91397 -9.90625 -1.03826 -0.97498 -0.88617 -0.80268 -0.72773 -0.68990 -0.66219 -0.59853 -0.55582 -0.52256 -0.48029 -0.44374 -0.43432 -0.42810 -0.40965 -0.38150 -0.37738 -0.37638 -0.36570 -0.35278 -0.34631 -0.33264 -0.28932 -0.25711 -0.25496 -0.22784 -0.21053 -0.07248 -0.02929 0.00088 0.02954 0.03435 0.08504 0.09803 0.10873 0.12051 0.12995 0.14436 0.15821 0.16306 0.16837 0.17494 0.18314 0.19340 0.22491 0.23381 0.24186 0.24495 0.25039 0.26875 0.27955 0.29138 0.30790 0.33687 0.34052 0.36350 0.36831 0.39058 0.39266 0.41393 0.43342 0.45813 0.47998 0.49726 0.51716 0.52681 0.54195 0.58725 0.59337 0.61687 0.64900 0.66000 0.72367 0.73769 0.74908 0.76902 0.80946 0.84707 0.85398 0.88981 0.92867 0.93333 1.01659 1.03276 1.03682 1.06109 1.07087 1.09791 1.10322 1.19579 1.24448 1.31261 1.37512 1.38664 1.62129 1.71566 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13261 0.85899 0.97607 0.90689 0.94007 1.15699 1.25119 0.21455 0.34762 0.46021 1.13254 0.85918 0.97611 0.86339 1.32347 1.04347 1.00564 0.43586 0.22023 0.37850 1.15912 0.83114 0.82769 0.71650 0.95930 0.99905 1.17514 0.09019 0.15963 0.47321 1.16043 0.82956 0.94505 0.86071 0.75312 0.98883 0.95767 0.11554 0.14260 0.30545 1.17441 0.81417 0.78505 0.20984 0.81296 0.85854 0.85553 -0.08961 0.04584 0.18694 1.17447 0.81403 0.78128 0.33337 0.92512 0.85751 0.77086 -0.02529 -0.08802 0.23417 1.17427 0.81421 0.74658 0.51957 0.87216 0.94286 0.84639 0.05856 0.21718 0.27073 1.17417 0.81437 0.72501 0.71439 0.88945 0.90993 0.94177 0.16382 0.19878 0.22095 1.17459 0.81417 0.79517 0.24651 0.88718 0.84617 0.72815 0.07692 0.04392 0.16197 1.17418 0.81431 0.72514 0.72292 0.87400 0.93970 0.92924 0.16008 0.24301 0.20062 0.50283 0.19021 0.48820 0.17560 0.50875 0.25447 0.50582 0.24379 0.50582 0.24378 0.50410 0.25312 0.50441 0.22424 0.50409 0.25306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.245184 -0.238380 -0.390960 -0.058947 0.346354 0.222508 -0.462495 -0.752651 0.225244 -0.783198 0.306963 0.336200 0.236780 0.250392 0.250399 0.242780 0.271351 0.242845 0.00000 9.29045117e-01 -2.24821572e-01 -7.04339385e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3614 -0.5714 -0.0018 2.4296 -49.4377 -61.9538 -59.2459 -17.1001 0.0706 0.0281 7.4415 -5.0747 -2.3668 -17.1001 0.0706 0.0281 23.3755 -2.0577 -0.0236 2.4118 2.4618 -0.0429 0.8463 -1.9766 0.0001 0.0031 -1776.9876 -392.0284 -70.3130 -42.3758 0.8814 3.0727 0.7719 0.8063 0.6764 -416.9781 -328.0086 -79.0923 0.3816 0.4200 13.5281 0 -492.7456044 4.074E-9 6.097E-4 5.5325371,-3.7728827,-1.7596544,-12.7134772,0.0524965,0.0209121 C01 [X(C6H8N2O2)] 0.9290451 -0.2248216 -0.0007043 @ 0.001130740 -0.000190401 -0.000012501 0.000278817 -0.002280178 0.000012170 -0.000081977 -0.000576382 0.000007104 -0.000478669 0.000508432 0.000031189 -0.000919655 -0.000762019 0.000003979 -0.000450503 -0.000266481 -0.000007017 0.000380090 0.000546267 -0.000011498 0.000475322 -0.000157636 0.000003975 0.000239029 0.003072748 -0.000023608 -0.000761274 -0.000137405 0.000005176 0.000005987 0.000141274 0.000000424 -0.000043556 0.000024662 0.000001067 -0.000056850 0.000038577 0.000008412 -0.000121265 0.000048687 -0.000045543 -0.000130306 0.000030849 0.000028150 0.000165364 -0.000033649 0.000008117 0.000204220 0.000024716 -0.000000187 0.000164486 -0.000032061 -0.000009408 132.07639999999998 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000289987 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1692.inp" -scrdir="/scratch/" chk=000289987-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 000289987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.003069 0.000614 0.016695 0.005111 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.335929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.8763908838 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.240124 0.000000 2.344816 2.332758 0.000000 1.484656 5.061681 3.615870 0.000000 1.397811 2.861800 1.392658 2.328616 0.000000 2.241436 4.423099 3.626481 1.358160 2.238947 0.000000 2.285618 2.984784 2.569410 2.335747 1.385775 1.440499 0.000000 3.690776 5.516500 5.081177 2.474967 3.712860 1.507710 2.644678 0.000000 3.683909 1.262789 1.406843 4.806891 2.478303 4.510120 3.180601 5.825256 0.000000 4.779608 2.465664 2.460628 6.074144 3.793726 5.949655 4.675146 7.313979 1.524171 0.000000 3.332457 2.531512 3.026276 3.378215 2.212325 2.278610 1.083985 3.052795 3.153727 4.672358 0.000000 2.444747 3.237780 1.023502 3.898054 2.059311 4.231434 3.403293 5.733032 2.106645 2.579898 3.997201 0.000000 4.385321 5.291511 5.338687 3.383726 4.068727 2.154571 2.770669 1.101524 5.832366 7.354819 2.761975 6.127581 0.000000 4.107854 6.206937 5.664450 2.801871 4.301805 2.163179 3.354772 1.103672 6.468461 7.930148 3.800518 6.248050 1.789093 0.000000 4.104395 6.217886 5.668740 2.793702 4.304904 2.163145 3.361613 1.103597 6.476388 7.937512 3.811906 6.249871 1.789296 1.781533 0.000000 4.912616 3.186665 2.763036 6.266099 4.099464 6.278941 5.097473 7.681750 2.181981 1.105544 5.206396 2.627927 7.800007 8.364453 8.177897 0.000000 5.722608 2.584482 3.377797 6.931546 4.608138 6.644525 5.280001 7.915574 2.144913 1.098698 5.062678 3.646225 7.817169 8.559677 8.568835 1.793198 0.000000 4.913381 3.186091 2.763619 6.266680 4.099867 6.279195 5.097531 7.681735 2.181930 1.105546 5.206151 2.629062 7.802294 8.170380 8.369377 1.789964 1.793173 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;s1;s1s3;s4;s5s6;s6;s2s3;s9;s7;s3;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.5666245 0.7043031 0.5925920 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= 2926 NPrTT= 15112 LenC2= 2751 LenP2D= 9814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.80D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.506910826890 -492.336635301186 0.170275525704 -492.668245280704 -0.331609979518 -492.721280815726 -0.053035535022 -492.742796054374 -0.021515238648 -492.745318692349 -0.002522637975 -492.745535836225 -0.000217143876 -492.745562319487 -0.000026483261 -492.745568103993 -0.000005784506 -492.745607503231 -0.000039399238 -492.745606953062 0.000000550169 -492.745607637546 -0.000000684485 -492.745607638966 -0.000000001419 -492.745607642066 -0.000000003100 -492.745607642613 -0.000000000547 -492.745607642673 -0.000000000060 -492.745607642681 -0.000000000009 -492.745607643 17 4.905360001418e+02 -2.154991972475e+03 6.698339738062e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048341. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24040171. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 2.33D+02 1.20D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 1.22D+02 3.33D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 5.85D-01 9.73D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 3.57D-04 3.37D-03. 37 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 4.24D-08 3.12D-05. 7 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 1.88D-12 1.93D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 3.20D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.512 1.692 82.676 0.007 0.007 46.467 212.082 -8.179 191.459 0.004 0.015 69.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT397.400S 2018-04-12T21:34:10.000+02:00 -18.84447 -18.76101 -14.07099 -14.04392 -10.03195 -10.01440 -9.95033 -9.92233 -9.91397 -9.90625 -1.03827 -0.97498 -0.88617 -0.80268 -0.72773 -0.68990 -0.66219 -0.59853 -0.55582 -0.52257 -0.48029 -0.44374 -0.43432 -0.42810 -0.40965 -0.38149 -0.37738 -0.37638 -0.36570 -0.35278 -0.34631 -0.33264 -0.28932 -0.25711 -0.25496 -0.22784 -0.21053 -0.07248 -0.02929 0.00088 0.02953 0.03435 0.08504 0.09803 0.10874 0.12051 0.12995 0.14436 0.15820 0.16306 0.16836 0.17495 0.18312 0.19338 0.22491 0.23380 0.24187 0.24495 0.25039 0.26875 0.27955 0.29138 0.30786 0.33688 0.34050 0.36349 0.36831 0.39055 0.39267 0.41394 0.43342 0.45811 0.47998 0.49726 0.51716 0.52682 0.54195 0.58725 0.59337 0.61688 0.64900 0.65999 0.72368 0.73768 0.74909 0.76904 0.80945 0.84707 0.85398 0.88982 0.92866 0.93333 1.01659 1.03276 1.03683 1.06109 1.07087 1.09791 1.10322 1.19578 1.24448 1.31260 1.37512 1.38663 1.62127 1.71566 22.32371 22.39264 22.48220 22.59177 22.61816 22.69718 31.45459 31.47045 41.48715 41.51687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.245183 -0.238321 -0.390966 -0.058952 0.346437 0.222532 -0.462656 -0.752652 0.225145 -0.783159 0.307052 0.336205 0.236778 0.250390 0.250397 0.242773 0.271342 0.242838 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.245183 -0.238321 -0.054761 -0.058952 0.346437 0.222532 -0.155604 -0.015087 0.225145 -0.026207 0.00000 -9.40267069e-01 -1.72031476e-01 8.26222556e-04 1.30511920e+02 1.69163454e+00 8.26762780e+01 7.03802876e-03 6.65200624e-03 4.64667235e+01 -119.5090 -61.1003 -0.0010 -0.0006 0.0005 3.2282 5.0566 10.4596 84.3204 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 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 -119.5047 -61.0280 84.2586 86.3338 123.4133 217.4310 275.9899 327.5145 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