Gaussian 09 GINC-KIMIK2027 CBGUSER 000170479 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.1017 0 1 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24302.inp" -scrdir="/scratch/" chk=000170479.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000170479 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 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 5 7 16 6 8 19 9 26 27 11 6 12 13 14 15 9 17 18 10 11 20 21 22 23 24 25 1.4564 1.4572 1.0196 1.4571 1.4564 1.0198 1.4376 1.0194 1.0194 1.1606 1.5216 1.0975 1.0978 1.0959 1.0978 1.5215 1.0973 1.0977 1.5259 1.4707 1.0974 1.0962 1.0962 1.0962 1.0959 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 7 6 6 8 9 9 26 1 1 1 6 6 12 2 2 2 5 5 14 1 1 1 9 9 17 2 2 2 10 10 11 3 3 3 7 7 21 8 8 8 23 23 24 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 16 16 8 19 19 26 27 27 6 12 13 12 13 13 5 14 15 14 15 15 9 17 18 17 18 18 10 11 20 11 20 20 7 21 22 21 22 22 23 24 25 24 25 25 110.9321 109.8172 109.7259 110.9235 109.7894 109.9055 110.0957 110.1114 105.8725 111.2326 109.4207 110.0302 109.3147 109.1919 107.5732 110.3384 111.7841 110.028 107.5135 109.359 107.7316 110.3382 109.849 109.9403 109.3527 109.5975 107.7179 109.4467 110.2321 109.6352 110.5139 107.7452 109.2255 111.2265 108.8897 109.1626 110.3319 110.2473 106.8699 110.8246 111.1224 111.7279 107.6363 107.358 107.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 11 11 8 8 1 1 -1 -2 179.9302 estimate D2E/DX2|estimate D2E/DX2 180.2069 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 7 7 7 16 16 16 5 5 5 16 16 16 8 8 8 19 19 19 6 6 6 19 19 19 26 26 26 27 27 27 1 1 1 12 12 12 13 13 13 1 1 1 17 17 17 18 18 18 2 2 2 11 11 11 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 12 13 6 12 13 9 17 18 9 17 18 5 14 15 5 14 15 10 11 20 10 11 20 7 21 22 7 21 22 2 14 15 2 14 15 2 14 15 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 178.1221 -60.9985 56.9892 56.6584 177.5378 -64.4744 179.5704 58.9369 -59.4323 -58.9125 -179.5459 62.0849 179.5769 59.9889 -59.6659 -58.7582 -178.3462 61.999 178.6404 -59.6103 60.6614 57.0435 178.7928 -60.9354 58.129 179.923 -63.7421 -58.2372 63.5567 179.8916 178.7875 -59.0724 57.631 57.8459 179.986 -63.3106 -59.5899 62.5502 179.2536 178.7868 57.8356 -59.9747 -60.2831 178.7657 60.9554 57.5851 -63.3661 178.8237 -179.521 -59.8885 60.7971 58.8994 178.5319 -60.7825 -60.3677 59.2648 179.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4369 LenP2D= 14665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.82D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00441 0.00479 0.00484 0.00833 0.00937 0.00939 0.01113 0.01886 0.02134 0.02736 0.04071 0.04375 0.04424 0.04517 0.05157 0.05325 0.05576 0.05587 0.05660 0.05669 0.05710 0.05785 0.07265 0.07779 0.09035 0.09089 0.09180 0.09947 0.10144 0.11885 0.12006 0.12540 0.12663 0.12727 0.13160 0.15762 0.16000 0.16026 0.16068 0.16094 0.18221 0.21636 0.21864 0.22193 0.22418 0.22767 0.23250 0.25175 0.29700 0.30198 0.30514 0.33481 0.33748 0.33935 0.33945 0.33974 0.34025 0.34037 0.34088 0.34097 0.34116 0.34128 0.34302 0.35132 0.36373 0.37375 0.37791 0.38800 0.40524 0.43987 0.44340 0.44436 0.44842 1.21493 RFO step: Lambda=-2.04975313D-07. 1 2 3 0.00203406 0.00000349 0.00000000 0.00000326 0.00000051 0.00000051 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 A44 A45 A46 A47 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 2.79110 2.79191 1.94715 2.79631 2.79362 1.94379 2.78234 1.93444 1.93484 2.25413 2.91042 2.09798 2.11014 2.09462 2.10816 2.93363 2.09615 2.11942 2.92567 2.81428 2.11734 2.09583 2.08828 2.08322 2.08926 2.08345 2.01187 1.94262 1.94171 2.02473 1.96514 1.93143 2.00228 2.00376 1.95892 1.92675 1.87827 1.98918 1.90977 1.89422 1.86359 1.92639 1.88031 1.98093 1.90618 1.89900 1.86909 1.93717 1.88881 1.97710 1.90032 1.89726 1.86039 1.92447 1.91650 1.96299 1.92209 1.89018 1.84599 2.00884 1.88820 1.90290 1.90525 1.89563 1.85718 1.93709 1.91419 1.92068 1.88906 1.90198 1.90019 3.14948 3.15591 -3.04476 -0.96157 1.10148 1.00609 3.08928 -1.13086 3.09714 1.01287 -1.04598 -0.95326 -3.03753 1.18680 3.04894 0.96906 -1.09726 -0.98408 -3.06396 1.15290 2.96478 -1.19742 0.85309 0.69834 2.81932 -1.41336 1.18964 -2.95777 -0.94488 -1.11781 1.01798 3.03086 3.13188 -1.08721 0.94752 1.06787 3.13197 -1.11648 -0.95959 1.10450 3.13924 3.13423 1.00763 -1.01053 -1.07159 3.08499 1.06683 0.94860 -1.17800 3.08702 3.09992 -1.09683 0.99313 0.98226 3.06869 -1.12454 -1.02863 1.05781 -3.13542 0.00008 0.00009 0.00004 -0.00008 -0.00006 -0.00003 0.00005 0.00005 0.00005 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00006 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00026 0.00042 0.00019 -0.00046 -0.00028 -0.00014 0.00012 0.00022 0.00025 0.00015 0.00014 0.00000 0.00018 0.00006 0.00020 0.00024 -0.00002 0.00015 -0.00004 -0.00013 0.00007 0.00008 0.00006 0.00011 0.00000 0.00012 -0.00041 -0.00025 -0.00042 0.00053 0.00071 0.00061 -0.00005 -0.00004 -0.00054 -0.00024 -0.00014 0.00020 0.00018 0.00006 -0.00005 -0.00009 -0.00007 0.00039 -0.00004 0.00002 -0.00023 0.00003 -0.00013 0.00004 -0.00002 -0.00009 0.00017 0.00007 -0.00003 0.00011 -0.00004 -0.00005 -0.00007 0.00010 0.00006 -0.00006 -0.00007 0.00004 -0.00009 -0.00015 0.00020 0.00033 0.00005 -0.00040 -0.00004 -0.00004 0.00006 0.00104 0.00103 0.00100 0.00221 0.00220 0.00217 0.00145 0.00153 0.00138 0.00036 0.00044 0.00029 -0.00122 -0.00107 -0.00098 0.00085 0.00099 0.00109 0.00058 0.00056 0.00053 -0.00149 -0.00152 -0.00155 0.00090 0.00093 0.00083 0.00181 0.00183 0.00173 0.00047 0.00030 0.00002 0.00068 0.00051 0.00023 0.00060 0.00044 0.00015 0.00030 0.00020 0.00031 0.00014 0.00004 0.00016 0.00029 0.00019 0.00031 -0.00040 -0.00029 -0.00002 -0.00037 -0.00027 0.00000 -0.00025 -0.00014 0.00013 0.00017 0.00012 0.00003 -0.00011 -0.00013 -0.00006 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00014 0.00001 -0.00009 -0.00019 0.00000 -0.00008 -0.00001 0.00022 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00024 -0.00018 -0.00018 0.00044 0.00021 0.00014 -0.00051 -0.00053 -0.00021 0.00007 -0.00007 -0.00009 -0.00002 -0.00001 0.00013 0.00019 0.00027 -0.00004 -0.00011 -0.00024 -0.00007 -0.00026 0.00004 -0.00012 0.00013 0.00014 0.00010 0.00004 0.00022 0.00003 -0.00004 -0.00025 -0.00001 -0.00015 -0.00006 -0.00022 0.00021 0.00010 0.00015 0.00014 -0.00012 -0.00022 -0.00001 0.00017 0.00005 0.00005 0.00000 0.00059 0.00057 0.00062 0.00122 0.00119 0.00125 0.00079 0.00076 0.00068 0.00016 0.00013 0.00005 -0.00033 -0.00046 -0.00053 0.00050 0.00036 0.00029 -0.00022 -0.00010 0.00005 -0.00106 -0.00094 -0.00079 0.00037 0.00049 0.00052 0.00177 0.00189 0.00192 -0.00022 0.00015 -0.00013 -0.00017 0.00021 -0.00008 -0.00030 0.00007 -0.00021 0.00012 0.00014 -0.00021 0.00009 0.00011 -0.00023 0.00035 0.00037 0.00003 0.00062 0.00061 0.00046 0.00034 0.00034 0.00019 0.00051 0.00051 0.00036 0.00043 0.00054 0.00022 -0.00057 -0.00041 -0.00020 0.00015 0.00024 0.00027 0.00011 0.00010 -0.00002 0.00005 0.00008 0.00011 0.00005 -0.00002 0.00007 -0.00006 0.00009 0.00010 0.00006 0.00002 0.00008 0.00000 0.00006 -0.00065 -0.00043 -0.00060 0.00097 0.00092 0.00075 -0.00056 -0.00057 -0.00074 -0.00017 -0.00021 0.00011 0.00016 0.00005 0.00008 0.00010 0.00019 0.00035 -0.00015 -0.00022 -0.00030 -0.00023 -0.00009 -0.00008 0.00012 0.00005 0.00027 0.00011 0.00018 0.00014 -0.00007 -0.00030 -0.00008 -0.00005 0.00001 -0.00029 0.00014 0.00014 0.00006 -0.00001 0.00008 0.00011 0.00004 -0.00023 0.00001 0.00001 0.00006 0.00163 0.00160 0.00162 0.00343 0.00339 0.00342 0.00223 0.00229 0.00206 0.00052 0.00057 0.00035 -0.00155 -0.00154 -0.00151 0.00134 0.00135 0.00138 0.00036 0.00046 0.00057 -0.00255 -0.00245 -0.00234 0.00127 0.00142 0.00135 0.00357 0.00372 0.00365 0.00025 0.00045 -0.00011 0.00051 0.00072 0.00015 0.00030 0.00051 -0.00006 0.00041 0.00033 0.00011 0.00024 0.00016 -0.00007 0.00064 0.00056 0.00034 0.00022 0.00032 0.00045 -0.00003 0.00006 0.00019 0.00027 0.00037 0.00049 2.79153 2.79245 1.94737 2.79574 2.79320 1.94359 2.78248 1.93468 1.93512 2.25424 2.91052 2.09796 2.11019 2.09470 2.10827 2.93367 2.09613 2.11949 2.92561 2.81437 2.11745 2.09589 2.08831 2.08330 2.08926 2.08351 2.01122 1.94218 1.94111 2.02570 1.96606 1.93218 2.00172 2.00319 1.95818 1.92657 1.87806 1.98929 1.90992 1.89427 1.86367 1.92649 1.88050 1.98128 1.90603 1.89878 1.86879 1.93694 1.88872 1.97702 1.90044 1.89730 1.86066 1.92458 1.91668 1.96313 1.92201 1.88988 1.84591 2.00879 1.88821 1.90262 1.90538 1.89577 1.85725 1.93707 1.91427 1.92079 1.88910 1.90175 1.90019 3.14949 3.15597 -3.04313 -0.95997 1.10310 1.00952 3.09268 -1.12744 3.09937 1.01516 -1.04392 -0.95274 -3.03695 1.18715 3.04739 0.96752 -1.09877 -0.98274 -3.06261 1.15428 2.96514 -1.19696 0.85366 0.69578 2.81687 -1.41570 1.19091 -2.95635 -0.94354 -1.11423 1.02170 3.03451 3.13213 -1.08676 0.94741 1.06838 3.13268 -1.11634 -0.95929 1.10501 3.13918 3.13465 1.00797 -1.01042 -1.07136 3.08515 1.06677 0.94924 -1.17744 3.08736 3.10015 -1.09651 0.99358 0.98222 3.06876 -1.12435 -1.02836 1.05818 -3.13493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.009174 0.002034 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.893090e-07 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 1 1 2 2 2 3 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 5 7 16 6 8 19 9 26 27 11 6 12 13 14 15 9 17 18 10 11 20 21 22 23 24 25 1.477 1.4774 1.0304 1.4797 1.4783 1.0286 1.4723 1.0237 1.0239 1.1928 1.5401 1.1102 1.1166 1.1084 1.1156 1.5524 1.1092 1.1215 1.5482 1.4893 1.1204 1.1091 1.1051 1.1024 1.1056 1.1025 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 7 6 6 8 9 9 26 1 1 1 6 6 12 2 2 2 5 5 14 1 1 1 9 9 17 2 2 2 10 10 11 3 3 3 7 7 21 8 8 8 23 23 24 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 16 16 8 19 19 26 27 27 6 12 13 12 13 13 5 14 15 14 15 15 9 17 18 17 18 18 10 11 20 11 20 20 7 21 22 21 22 22 23 24 25 24 25 25 115.2718 111.3039 111.252 116.0084 112.5939 110.6626 114.722 114.8072 112.238 110.3944 107.617 113.9718 109.4216 108.5308 106.7757 110.3738 107.7337 113.4988 109.216 108.8047 107.0912 110.9919 108.2207 113.2795 108.8804 108.7047 106.5925 110.2637 109.8073 112.4712 110.1275 108.2993 105.7672 115.0982 108.1859 109.0283 109.1625 108.6117 106.4088 110.9868 109.675 110.0469 108.2352 108.9752 108.8727 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 11 8 1 -1 180.4518 -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 7 7 7 16 16 16 5 5 5 16 16 16 8 8 8 19 19 19 6 6 6 19 19 19 26 26 26 27 27 27 1 1 1 12 12 12 13 13 13 1 1 1 17 17 17 18 18 18 2 2 2 11 11 11 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 12 13 6 12 13 9 17 18 9 17 18 5 14 15 5 14 15 10 11 20 10 11 20 7 21 22 7 21 22 2 14 15 2 14 15 2 14 15 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 -174.452 -55.0938 63.1099 57.6446 177.0029 -64.7934 177.4528 58.0333 -59.9304 -54.6179 -174.0374 67.9989 174.6912 55.5231 -62.8686 -56.3839 -175.5519 66.0563 169.8694 -68.607 48.8783 40.0118 161.5354 -80.9793 68.1612 -169.4675 -54.1379 -64.0455 58.3258 173.6554 179.4436 -62.2925 54.2891 61.1846 179.4485 -63.9699 -54.9805 63.2834 179.8651 179.5784 57.7331 -57.8988 -61.3977 176.757 61.125 54.3507 -67.4946 176.8734 177.6125 -62.8436 56.9021 56.2792 175.8232 -64.4312 -58.936 60.608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734844 0.000000 3.717334 7.286886 0.000000 5.585343 3.420102 9.095852 0.000000 1.456413 2.445361 4.841976 4.891613 0.000000 2.457984 1.457112 6.148184 3.588090 1.521637 0.000000 1.457175 4.845505 2.442468 6.887537 2.400185 3.756845 0.000000 4.857452 1.456384 8.530668 2.631290 3.748117 2.399985 6.112745 0.000000 2.445310 6.150782 1.437617 7.811957 3.748152 4.902525 1.521518 7.302397 0.000000 6.147006 2.434955 9.720710 3.474926 4.878770 3.743260 7.278641 1.525861 8.577484 0.000000 5.113140 2.401148 8.754659 1.160579 4.226844 2.834334 6.426122 1.470715 7.478936 2.462535 0.000000 2.094870 2.674026 4.993494 5.650521 1.097464 2.150464 2.653720 4.034533 4.054228 4.973747 4.829178 0.000000 2.102776 2.686032 4.964006 4.930888 1.097832 2.149165 2.631231 4.037436 4.048643 4.995758 4.367004 1.771213 0.000000 2.671319 2.123569 6.279243 2.922520 2.126069 1.095949 4.012082 2.680391 4.986204 4.095985 2.497981 3.038688 2.462256 0.000000 2.689352 2.103311 6.331098 3.993668 2.151259 1.097770 4.055988 2.652275 5.016375 4.051339 3.212321 2.497525 3.056402 1.771732 0.000000 1.019639 3.994780 3.966291 5.175253 2.041495 2.640763 2.041077 4.953505 2.640469 6.320678 4.908532 2.944688 2.423943 2.416214 2.954821 0.000000 2.100788 4.977690 2.698021 7.460387 2.643803 4.068098 1.097318 6.310264 2.150736 7.357947 6.853540 2.421626 2.966932 4.575161 4.273677 2.948493 0.000000 2.102181 4.977471 2.681126 6.902369 2.649268 4.052042 1.097650 6.295331 2.154109 7.362937 6.511841 3.018165 2.402622 4.190420 4.600361 2.406689 1.772585 0.000000 3.984432 1.019767 7.361769 4.371950 2.640254 2.041874 4.945991 2.042618 6.307926 2.613808 3.288721 2.429740 2.983541 2.964571 2.408390 4.467896 4.850291 5.150772 0.000000 5.001422 2.097504 8.688212 3.165689 4.060662 2.653985 6.322908 1.097422 7.405073 2.133851 2.104821 4.239977 4.598943 3.040367 2.431085 5.153732 6.462993 6.682226 2.396647 0.000000 2.688988 6.336438 2.070921 7.511345 4.050963 5.016675 2.162320 7.380200 1.096174 8.721219 7.339217 4.604344 4.261905 4.858040 5.182392 2.447092 3.064496 2.515607 6.658730 7.521926 0.000000 2.704368 6.348486 2.074372 8.044779 4.056345 5.046302 2.161278 7.409221 1.096210 8.729688 7.661310 4.243714 4.604420 5.211242 4.918547 2.999787 2.494750 3.066301 6.439508 7.348799 1.760881 0.000000 7.012220 3.392911 10.653545 3.546112 5.825032 4.561417 8.219193 2.172364 9.456833 1.096192 2.720052 5.968081 5.986719 4.784716 4.737884 7.111700 8.339051 8.337236 3.624154 2.479103 9.543553 9.560240 0.000000 6.334866 2.703620 9.800186 4.499616 5.016832 4.055493 7.373899 2.175879 8.717024 1.095904 3.419458 4.868355 5.209554 4.648863 4.249751 6.672622 7.289476 7.516966 2.445092 2.476199 8.992434 8.814821 1.769344 0.000000 6.374579 2.720176 9.821989 3.580926 5.042231 4.084712 7.398423 2.184076 8.754980 1.096758 2.748537 5.197352 4.916684 4.331940 4.636013 6.502078 7.514918 7.319166 2.988261 3.065396 8.866872 9.037737 1.766885 1.773762 0.000000 3.988365 7.369757 1.019394 9.510097 4.952751 6.331573 2.638926 8.668232 2.028045 9.779451 9.055115 4.877417 5.123463 6.628710 6.471037 4.460648 2.458075 2.964409 7.303289 8.792992 2.927338 2.392528 10.745566 9.745194 9.903144 0.000000 3.977322 7.358575 1.019372 9.095504 4.947577 6.307874 2.639968 8.643244 2.028215 9.770674 8.802786 5.170196 4.841365 6.373816 6.656338 4.135224 2.995788 2.440170 7.481428 8.924885 2.387514 2.929934 10.729784 9.892432 9.757887 1.626865 0.000000 3.1308342 0.3035953 0.2839877 -9.94607 -9.92138 -9.91818 -9.91297 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6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|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|26 H 1S|2S|27 H 1S|2S 1.15934 0.83096 0.83702 0.75662 0.90830 0.93906 1.21246 0.06421 0.09553 0.44603 1.15935 0.83092 0.83718 0.78277 0.89613 0.93709 1.22297 0.05995 0.10882 0.44055 1.15937 0.83103 0.84891 0.74152 1.08304 1.01423 0.97728 0.39329 0.24556 0.19056 1.16037 0.82965 0.94888 0.72756 0.82743 1.06943 0.84440 0.20882 0.16018 0.20881 1.17427 0.81419 0.73261 0.61081 0.83871 0.89919 0.92152 0.04397 0.17262 0.19173 1.17425 0.81417 0.73082 0.63264 0.83846 0.90773 0.92118 0.03719 0.17008 0.18049 1.17432 0.81417 0.73768 0.59409 0.82823 0.91982 0.90424 0.04940 0.18291 0.17499 1.17428 0.81414 0.73688 0.54429 0.85857 0.83793 0.94315 -0.02565 0.07254 0.12253 1.17426 0.81423 0.73219 0.60287 0.81247 0.92046 0.92869 0.08594 0.17783 0.20088 1.17420 0.81428 0.72636 0.69951 0.89271 0.89921 0.93668 0.17560 0.17344 0.22410 1.17462 0.81371 0.78769 0.30614 0.79314 0.94585 0.79485 0.22399 0.12309 0.20923 0.52153 0.28382 0.51961 0.27220 0.51930 0.25186 0.51981 0.27041 0.51301 0.24618 0.52068 0.27483 0.52201 0.29963 0.51105 0.23494 0.51684 0.24547 0.52036 0.27580 0.51740 0.24542 0.51190 0.25859 0.51336 0.27020 0.50909 0.23995 0.51157 0.23567 0.51164 0.23695 -0.4789 4.5027 0.0760 4.5288 -82.3334 -70.3903 -69.5170 -6.7035 -11.3389 1.0422 -8.2531 3.6899 4.5632 -6.7035 -11.3389 1.0422 -139.8430 14.7328 -0.7905 21.1424 83.2070 -18.4560 -1.0275 -4.8236 5.4742 4.0226 -5329.6070 -470.3655 -144.4520 170.1619 -172.6531 -41.4162 1.1578 -0.9162 5.7510 -863.7161 -715.6016 -104.9918 -1.0102 -8.1951 7.9371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.779724 0.000000 3.831725 7.509859 0.000000 5.895108 3.479831 9.560806 0.000000 1.476986 2.479611 5.042859 5.088598 0.000000 2.477678 1.479746 6.299106 3.866404 1.540127 0.000000 1.477415 4.970936 2.552808 7.234828 2.495475 3.834196 0.000000 4.982465 1.478318 8.795090 2.682010 3.842852 2.508695 6.294167 0.000000 2.497198 6.262587 1.472349 8.204670 3.853543 4.963330 1.552409 7.471928 0.000000 6.250593 2.483486 9.981586 3.528132 4.952751 3.843757 7.441958 1.548197 8.734398 0.000000 5.339388 2.428036 9.126053 1.192834 4.372359 3.049428 6.695559 1.489255 7.769046 2.490300 0.000000 2.099189 2.738319 5.144866 5.851836 1.110204 2.177534 2.694148 4.156529 4.116802 5.037268 4.986719 0.000000 2.183693 2.677412 5.333489 4.980823 1.116638 2.170716 2.855459 4.054136 4.289886 5.017494 4.386343 1.787471 0.000000 2.742135 2.101768 6.500173 3.191273 2.173551 1.108424 4.155269 2.714960 5.114337 4.182865 2.671126 3.091120 2.515328 0.000000 2.674801 2.179592 6.348056 4.424324 2.173522 1.115589 4.048724 2.862079 4.970085 4.206526 3.567708 2.527627 3.091213 1.788845 0.000000 1.030388 4.062341 4.076186 5.530233 2.085430 2.687930 2.085195 5.096285 2.684183 6.475675 5.167965 2.975650 2.537996 2.516055 2.953906 0.000000 2.106652 5.077981 2.823144 7.762393 2.725794 4.105754 1.109232 6.456163 2.180554 7.464807 7.081027 2.449903 3.185969 4.677395 4.214781 2.979093 0.000000 2.179533 5.233936 2.773016 7.342571 2.824019 4.264364 1.121547 6.603158 2.187362 7.669582 6.888777 3.100756 2.730101 4.485540 4.724778 2.550582 1.788513 0.000000 4.070015 1.028608 7.605582 4.417462 2.698462 2.101723 5.087327 2.077642 6.452325 2.558688 3.309239 2.521829 2.957776 2.985138 2.557574 4.571714 4.969340 5.378640 0.000000 5.151557 2.169570 8.938719 3.169576 4.213360 2.749512 6.527883 1.120450 7.565546 2.177529 2.092873 4.475547 4.675000 2.981870 2.649969 5.266310 6.659672 7.005088 2.614690 0.000000 2.727413 6.438169 2.101694 7.912581 4.135869 5.077868 2.184103 7.545699 1.109066 8.894918 7.631476 4.654652 4.468817 4.984858 5.150702 2.475291 3.093868 2.560234 6.792306 7.652046 0.000000 2.718491 6.355405 2.109489 8.365210 4.100428 5.001710 2.173979 7.473020 1.105072 8.764371 7.865194 4.266180 4.774104 5.222175 4.760241 2.977681 2.502524 3.094548 6.506988 7.404969 1.773033 0.000000 7.147493 3.444145 10.930784 3.564412 5.920982 4.685682 8.405558 2.198798 9.638349 1.102392 2.728756 6.067131 6.007339 4.876030 4.947762 7.288382 8.472174 8.658495 3.615658 2.515410 9.739037 9.625757 0.000000 6.377968 2.757874 9.993190 4.553676 5.066249 4.088193 7.485149 2.184449 8.797693 1.105587 3.444077 4.912692 5.252733 4.670540 4.285461 6.759938 7.347070 7.786268 2.418940 2.508269 9.088191 8.756587 1.788953 0.000000 6.427815 2.715099 10.063974 3.648860 5.043107 4.160162 7.511996 2.186932 8.887876 1.102514 2.779316 5.145487 4.866345 4.450511 4.756581 6.645505 7.553911 7.579489 2.779053 3.097874 9.035978 9.049233 1.794771 1.796224 0.000000 4.234896 7.754979 1.023661 10.096390 5.320987 6.619326 2.901143 9.078657 2.115739 10.183319 9.559427 5.207525 5.677134 6.972946 6.598782 4.680478 2.765458 3.212959 7.717589 9.194457 2.991405 2.434918 11.161972 10.084878 10.283972 0.000000 4.213391 7.781020 1.023875 9.712636 5.308087 6.643038 2.872669 9.101298 2.116867 10.250660 9.344984 5.473366 5.387525 6.778129 6.849436 4.372972 3.247719 2.674513 7.906686 9.357258 2.449370 3.000463 11.217724 10.320287 10.227682 1.699859 0.000000 3.0970352 0.2832197 0.2664111 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= 138 138 138 138 138 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4322 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 138 138 138 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -494.363329529192 -494.410390124722 -0.047060595530 -494.547773460914 -0.137383336192 -493.999955294502 0.547818166412 -494.536425284337 -0.536469989834 -494.606657842774 -0.070232558437 -494.606861291231 -0.000203448458 -494.606908759384 -0.000047468153 -494.606917286411 -0.000008527026 -494.606945059830 -0.000027773420 -494.606945063974 -0.000000004143 -494.606945099491 -0.000000035517 -494.606945121033 -0.000000021542 -494.606945125771 -0.000000004738 -494.606945125806 -0.000000000035 -494.606945125814 -0.000000000008 -494.606945126 16 4.929407538363e+02 -2.332240855674e+03 7.540540808121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88430258e-01 1.77151624e+00 2.98812324e-02 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 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002607513 0.006815168 0.011879832 0.004490958 -0.007787049 -0.013550594 0.024060340 0.005288336 -0.010363575 -0.011487804 -0.067596681 -0.017120966 -0.006387780 -0.001028453 0.001646211 0.015471201 0.003127034 0.000561570 -0.003863615 -0.007996375 0.009982302 -0.009096318 0.009510167 -0.006939030 -0.009264146 -0.003331185 0.008225416 -0.013347098 0.001061086 -0.003753802 0.008655835 0.060214815 0.017507746 0.002919725 0.007037070 0.001742163 -0.005542091 0.003513147 -0.013124521 -0.006447007 -0.005410055 -0.002400923 0.004979601 -0.003754914 0.012638975 -0.001104502 -0.010461412 0.001578237 -0.000021756 0.006659289 0.001955786 0.004978314 0.001473105 -0.016043047 -0.000868364 0.009784444 -0.001483216 -0.003929870 -0.006357774 0.014947218 -0.001861010 -0.007539344 -0.000310209 -0.002170098 0.000374913 0.005329778 -0.004838511 -0.000828186 0.002783333 0.002485594 0.005346736 0.002567237 0.002765396 -0.001097359 -0.003710232 0.007333330 0.008934936 0.005935147 0.004697188 -0.005951460 -0.010480835 0.067596681 0.012730573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.623229173786 -494.623250984666 -0.000021810880 -494.623250881658 0.000000103008 -494.623251192136 -0.000000310478 -494.623251224447 -0.000000032312 -494.623251244106 -0.000000019658 -494.623251244510 -0.000000000405 -494.623251244534 -0.000000000023 -494.623251244529 0.000000000004 -494.623251245 9 4.920639551671e+02 -2.304493608266e+03 7.408809175930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -14.014991 -14.001191 -13.981718 -13.970638 -9.982164 -9.946536 -9.926793 -9.923432 -9.917708 -9.915668 -9.912675 -0.855457 -0.831744 -0.822470 -0.792302 -0.719680 -0.664875 -0.616408 -0.604566 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 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 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|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|26 H 1S|2S|27 H 1S|2S 1.15934 0.83104 0.83196 0.75793 0.89451 0.94710 1.20591 0.07851 0.12186 0.45937 1.15934 0.83103 0.83012 0.77939 0.88315 0.95079 1.21311 0.07663 0.14365 0.45853 1.15928 0.83127 0.83287 0.73220 1.02342 1.04286 1.01786 0.34925 0.29804 0.26715 1.16044 0.82961 0.95390 0.74815 0.82657 1.03456 0.84739 0.22189 0.17373 0.22094 1.17434 0.81425 0.73197 0.62197 0.82035 0.89729 0.90993 0.04146 0.17394 0.19000 1.17433 0.81422 0.73121 0.63881 0.81712 0.90462 0.90994 0.03511 0.17635 0.17594 1.17439 0.81424 0.73600 0.60288 0.80641 0.91189 0.89729 0.03547 0.18542 0.17731 1.17436 0.81417 0.73567 0.56108 0.84002 0.83133 0.92970 -0.02341 0.06507 0.13219 1.17435 0.81428 0.73033 0.61810 0.78904 0.91325 0.91809 0.07646 0.18347 0.19057 1.17424 0.81432 0.72525 0.71344 0.89026 0.88461 0.93605 0.18313 0.16646 0.22145 1.17471 0.81376 0.79337 0.32044 0.78260 0.92440 0.78330 0.22645 0.11530 0.20905 0.51575 0.29337 0.51129 0.27744 0.51472 0.26395 0.51142 0.27706 0.50624 0.24987 0.51576 0.28483 0.51211 0.31458 0.50415 0.23467 0.50800 0.26293 0.51521 0.28748 0.51372 0.25774 0.50846 0.25562 0.50949 0.27439 0.50681 0.24636 0.50296 0.22984 0.50303 0.23094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.287547 -0.325735 -0.554187 -0.017197 -0.375499 -0.377638 -0.341293 -0.060177 -0.407935 -0.709227 -0.143382 0.190878 0.211270 0.221327 0.211521 0.243893 0.199410 0.173309 0.261180 0.229069 0.197312 0.228537 0.235921 0.216120 0.246838 0.267203 0.266028 0.00000 1.71040457e-01 1.77747225e+00 9.97084616e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4347 4.5179 0.2534 4.5458 -77.3236 -70.4723 -69.7651 -8.8865 -12.6983 -0.1155 -4.8032 2.0480 2.7553 -8.8865 -12.6983 -0.1155 -64.9379 14.9367 4.3362 25.3477 91.3493 -20.9504 1.3443 -4.0613 6.4543 10.5891 -5237.6458 -472.2999 -152.8484 112.1234 -279.6133 -62.5808 -11.1957 -1.6184 -2.2749 -930.8209 -777.7828 -107.0565 8.7439 -12.3397 -0.9667 0 -494.6232512 4.938E-9 4.799E-5 -3.5710942,1.5226294,2.0484648,-6.6068674,-9.4408749,-0.0858522 C01 [X(C7H16N4)] 0.1710405 1.7774722 0.0997085 @ -0.000021370 -0.000036916 0.000177586 0.000027216 -0.000029875 0.000139935 0.000099140 -0.000095306 0.000064780 -0.000023212 -0.000049846 0.000003614 -0.000064130 0.000055277 -0.000093782 -0.000077844 0.000060877 -0.000058855 0.000124409 0.000052292 -0.000093326 0.000059015 0.000045912 -0.000065274 -0.000138931 -0.000013019 0.000009575 -0.000004361 0.000005757 0.000003010 0.000022241 0.000024845 -0.000000129 0.000016606 -0.000007276 -0.000003942 -0.000003299 -0.000015390 0.000012273 0.000009045 -0.000013256 0.000012659 0.000017681 -0.000005671 0.000001025 0.000009156 -0.000043394 -0.000034428 -0.000008296 -0.000002568 0.000006300 -0.000014523 -0.000008375 -0.000000370 -0.000014599 -0.000025266 -0.000037375 -0.000016806 0.000004229 0.000019927 0.000020704 -0.000005005 0.000012493 0.000017501 0.000024516 -0.000005019 -0.000003843 0.000000407 0.000004685 0.000004802 0.000002276 -0.000006349 0.000003549 -0.000008416 -0.000001755 -0.000008947 0.000051098 0.000001444 -0.000030905 0.000032093 -0.000068704 140.1017 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000170479 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H16N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24921.inp" -scrdir="/scratch/" chk=000170479-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 000170479 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 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000049 0.024755 0.006401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.9255119354 142 328 142 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.779724 0.000000 3.831725 7.509858 0.000000 5.895107 3.479830 9.560805 0.000000 1.476985 2.479611 5.042858 5.088597 0.000000 2.477678 1.479745 6.299105 3.866404 1.540127 0.000000 1.477415 4.970936 2.552807 7.234827 2.495475 3.834196 0.000000 4.982464 1.478317 8.795089 2.682010 3.842852 2.508695 6.294167 0.000000 2.497198 6.262587 1.472348 8.204669 3.853543 4.963330 1.552409 7.471927 0.000000 6.250592 2.483485 9.981585 3.528132 4.952751 3.843756 7.441958 1.548197 8.734398 0.000000 5.339387 2.428036 9.126052 1.192834 4.372359 3.049428 6.695559 1.489255 7.769046 2.490300 0.000000 2.099188 2.738319 5.144866 5.851835 1.110205 2.177534 2.694148 4.156528 4.116803 5.037268 4.986718 0.000000 2.183692 2.677412 5.333488 4.980823 1.116638 2.170716 2.855459 4.054136 4.289885 5.017494 4.386343 1.787471 0.000000 2.742135 2.101768 6.500172 3.191273 2.173550 1.108424 4.155269 2.714960 5.114337 4.182865 2.671126 3.091120 2.515328 0.000000 2.674801 2.179592 6.348056 4.424323 2.173522 1.115589 4.048725 2.862078 4.970085 4.206525 3.567708 2.527627 3.091213 1.788845 0.000000 1.030388 4.062341 4.076186 5.530232 2.085430 2.687930 2.085195 5.096284 2.684184 6.475675 5.167964 2.975650 2.537995 2.516054 2.953906 0.000000 2.106652 5.077981 2.823143 7.762393 2.725794 4.105754 1.109232 6.456162 2.180553 7.464807 7.081027 2.449904 3.185969 4.677394 4.214782 2.979093 0.000000 2.179533 5.233936 2.773016 7.342571 2.824018 4.264364 1.121547 6.603157 2.187362 7.669581 6.888776 3.100756 2.730101 4.485539 4.724778 2.550582 1.788512 0.000000 4.070014 1.028609 7.605582 4.417463 2.698462 2.101723 5.087327 2.077642 6.452325 2.558688 3.309239 2.521828 2.957776 2.985139 2.557574 4.571714 4.969340 5.378639 0.000000 5.151557 2.169570 8.938718 3.169576 4.213360 2.749512 6.527883 1.120450 7.565546 2.177529 2.092874 4.475546 4.675000 2.981871 2.649969 5.266310 6.659673 7.005088 2.614690 0.000000 2.727413 6.438170 2.101693 7.912581 4.135869 5.077868 2.184103 7.545699 1.109066 8.894918 7.631476 4.654652 4.468817 4.984858 5.150703 2.475292 3.093867 2.560234 6.792306 7.652047 0.000000 2.718491 6.355405 2.109489 8.365209 4.100427 5.001710 2.173979 7.473020 1.105071 8.764371 7.865193 4.266180 4.774103 5.222174 4.760241 2.977681 2.502524 3.094548 6.506987 7.404969 1.773033 0.000000 7.147492 3.444145 10.930783 3.564412 5.920982 4.685682 8.405558 2.198798 9.638349 1.102392 2.728756 6.067130 6.007339 4.876030 4.947761 7.288382 8.472174 8.658495 3.615659 2.515409 9.739037 9.625756 0.000000 6.377968 2.757874 9.993190 4.553675 5.066249 4.088192 7.485149 2.184449 8.797693 1.105586 3.444077 4.912692 5.252733 4.670540 4.285461 6.759938 7.347071 7.786268 2.418940 2.508269 9.088191 8.756587 1.788952 0.000000 6.427814 2.715099 10.063974 3.648860 5.043108 4.160162 7.511996 2.186932 8.887876 1.102515 2.779316 5.145487 4.866346 4.450511 4.756581 6.645505 7.553911 7.579489 2.779054 3.097874 9.035978 9.049233 1.794771 1.796224 0.000000 4.234896 7.754979 1.023662 10.096390 5.320987 6.619326 2.901144 9.078657 2.115739 10.183319 9.559427 5.207525 5.677133 6.972946 6.598782 4.680478 2.765458 3.212960 7.717589 9.194457 2.991404 2.434918 11.161972 10.084878 10.283972 0.000000 4.213392 7.781021 1.023875 9.712636 5.308087 6.643039 2.872669 9.101298 2.116867 10.250660 9.344984 5.473367 5.387524 6.778129 6.849437 4.372973 3.247719 2.674514 7.906686 9.357259 2.449369 3.000463 11.217724 10.320287 10.227683 1.699860 0.000000 C7H16N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,9,7,5,6,11,8,3,4,1,2/CRV:6.2,9.1/rA:27NNNN1CCCCCCC2HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2;s3s7;s8;s4s8;s5;s5;s6;s6;s1;s7;s7;s2;s8;s9;s9;s10;s10;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0970353 0.2832197 0.2664112 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= 4851 NPrTT= 24150 LenC2= 4322 LenP2D= 14433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -494.398549278793 -494.478827688643 -0.080278409849 -494.541060310593 -0.062232621950 -494.040338484194 0.500721826399 -494.567162535428 -0.526824051234 -494.622482622530 -0.055320087103 -494.623161646811 -0.000679024281 -494.623280351266 -0.000118704455 -494.623295144009 -0.000014792743 -494.623256623733 0.000038520276 -494.623256648059 -0.000000024326 -494.623256661605 -0.000000013547 -494.623256676513 -0.000000014908 -494.623256685856 -0.000000009343 -494.623256685953 -0.000000000097 -494.623256685955 -0.000000000003 -494.623256686 16 4.920639475395e+02 -2.304493639485e+03 7.408809233241e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016746. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 1.13D+02 4.37D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 4.05D+01 1.35D+00. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 1.90D-01 5.64D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 5.49D-05 6.89D-04. 33 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 1.93D-09 8.19D-06. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 5.91D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.646 2.647 100.358 1.122 -2.120 79.354 153.420 11.449 182.313 0.962 -10.837 131.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789.600S Wed Sep 6 11:52:46 2017 -14.01499 -14.00119 -13.98172 -13.97064 -9.98216 -9.94654 -9.92679 -9.92343 -9.91771 -9.91567 -9.91268 -0.85546 -0.83174 -0.82247 -0.79230 -0.71968 -0.66488 -0.61641 -0.60457 -0.55228 -0.54512 -0.46949 -0.45805 -0.45311 -0.43601 -0.43164 -0.40789 -0.38594 -0.37796 -0.37170 -0.36442 -0.35116 -0.34478 -0.33064 -0.32031 -0.31189 -0.30098 -0.29683 -0.29532 -0.28754 -0.19024 -0.17555 -0.16793 -0.02042 -0.01086 0.04906 0.06054 0.07079 0.07601 0.09905 0.10319 0.10676 0.12512 0.12838 0.13395 0.13843 0.14476 0.15348 0.15841 0.16403 0.17136 0.18065 0.18295 0.18907 0.19427 0.19898 0.20458 0.21247 0.22562 0.24184 0.24811 0.25061 0.27178 0.28326 0.28887 0.30412 0.30906 0.33226 0.34233 0.34306 0.35635 0.36142 0.37757 0.39256 0.40769 0.41627 0.44193 0.45777 0.46529 0.47735 0.49211 0.50808 0.53526 0.57238 0.59340 0.61819 0.63099 0.64015 0.66087 0.69945 0.74622 0.77923 0.79916 0.83299 0.85791 0.86929 0.91516 0.92329 0.94737 0.95133 0.95930 0.97355 0.98927 0.99293 1.01694 1.03767 1.06368 1.07062 1.09285 1.09823 1.12271 1.13555 1.16071 1.20452 1.21441 1.23565 1.28353 1.33569 1.36661 1.48338 1.58054 22.43171 22.50973 22.55990 22.58760 22.60631 22.62079 22.64015 31.45938 31.48523 31.49575 31.50695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N N C C C C C C C H H H H H H H H H H H H H H H H -0.287527 -0.325717 -0.554185 -0.017198 -0.375522 -0.377655 -0.341344 -0.060213 -0.407904 -0.709233 -0.143365 0.190883 0.211275 0.221333 0.211524 0.243895 0.199423 0.173322 0.261181 0.229079 0.197304 0.228531 0.235923 0.216122 0.246840 0.267201 0.266028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.043632 -0.064536 -0.020956 -0.017198 0.026636 0.055202 0.031400 0.168866 0.017931 -0.010348 -0.143365 0.00000 -1.44741041e-01 -1.78186823e+00 5.11682632e-02 1.26645893e+02 2.64663918e+00 1.00358366e+02 1.12180866e+00 -2.11972135e+00 7.93536132e+01 -4.8858 -0.0008 -0.0007 0.0001 3.7413 7.1530 29.4865 44.4234 57.2920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3929 44.2851 57.2268 70.5171 105.8875 128.8758 138.5719 165.3375 188.5971 214.2907 246.7391 264.9289 266.0625 289.1598 394.1789 440.4177 482.2430 549.3436 560.3241 574.6378 625.4844 682.6011 777.9311 784.4664 815.2687 937.8649 960.7201 1008.3940 1010.1669 1034.9792 1070.4041 1080.0837 1096.6129 1103.3124 1124.0003 1148.1451 1156.6243 1191.6714 1219.8597 1266.8688 1276.5039 1277.6336 1294.3105 1320.4100 1324.4667 1332.8057 1361.7308 1388.4172 1393.5593 1445.9449 1459.5768 1463.9809 1475.6817 1478.1058 1482.2568 1490.2849 1497.7909 1643.0432 2192.6909 2841.9421 2846.8114 2890.5891 2909.1582 2976.4179 2978.6097 2993.6339 2995.8074 3011.2693 3057.2414 3094.3329 3116.9157 3423.0033 3452.7191 3468.3199 3595.6960 4.6936 2.1030 3.2952 4.1066 1.7438 3.7188 2.9321 2.4337 3.2550 1.3813 4.5417 1.4646 1.4198 3.3680 2.8892 3.8230 2.6013 3.4176 1.5745 2.3673 2.6707 1.3037 1.1051 2.8046 1.1401 1.7215 1.2075 3.2712 3.5480 2.3443 2.3487 1.7565 2.0462 3.5215 1.6855 3.3501 3.5002 1.7533 1.4166 1.2052 1.1828 1.1677 1.2530 1.2159 1.3143 1.2913 1.3452 1.2044 1.4411 1.2239 1.1650 1.0816 1.0735 1.0722 1.0963 1.0781 1.0857 1.0906 12.5475 1.0707 1.0797 1.0684 1.0666 1.0705 1.0883 1.0815 1.0363 1.0951 1.1009 1.0987 1.1015 1.0738 1.0746 1.0445 1.0982 0.0024 0.0024 0.0064 0.0120 0.0115 0.0364 0.0332 0.0392 0.0682 0.0374 0.1629 0.0606 0.0592 0.1659 0.2645 0.4369 0.3564 0.6077 0.2913 0.4606 0.6156 0.3579 0.3940 1.0169 0.4465 0.8922 0.6566 1.9598 2.1331 1.4795 1.5855 1.2073 1.4498 2.5256 1.2546 2.6019 2.7589 1.4670 1.2420 1.1396 1.1355 1.1231 1.2367 1.2490 1.3584 1.3515 1.4697 1.3679 1.6489 1.5077 1.4623 1.3659 1.3773 1.3802 1.4191 1.4108 1.4350 1.7346 35.5436 5.0949 5.1555 5.2597 5.3187 5.5876 5.6887 5.7105 5.4797 5.8506 6.0624 6.1983 6.3052 7.4126 7.5479 7.4027 8.3656 2.7023 3.2995 0.7192 3.3575 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