Gaussian 09 GINC-KIMIK2028 CBGUSER 000252170 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.13869999999986 0 1 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26659.inp" -scrdir="/scratch/" chk=000252170.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252170 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13 14 17 17 17 18 18 18 15 17 11 15 9 11 13 10 12 9 16 14 16 16 28 29 10 14 12 15 19 20 21 22 18 23 24 25 26 27 1.3669 1.4682 1.2079 1.2032 1.3917 1.4498 1.4858 1.3837 1.3055 1.3742 1.3803 1.3323 1.4131 1.3682 1.009 1.0099 1.442 1.4313 1.4899 1.5051 1.1046 1.1044 1.1073 1.103 1.5126 1.104 1.1057 1.0959 1.0991 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 9 9 11 10 9 14 16 16 28 4 4 6 5 5 9 2 2 4 5 5 11 4 4 4 19 19 20 7 7 10 1 1 3 6 6 7 1 1 1 18 18 23 17 17 17 25 25 26 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 13 13 12 16 16 28 29 29 6 10 10 9 14 14 4 12 12 11 15 15 19 20 21 20 21 21 10 22 22 3 12 12 7 8 8 18 23 24 23 24 24 25 26 27 26 27 27 117.692 121.254 119.8388 118.9071 117.9936 116.1315 117.1896 120.6525 120.4527 118.8917 119.8798 118.3746 121.7455 122.7254 119.9852 117.2894 118.6987 127.5824 113.7186 125.9331 117.7445 116.3169 110.4558 110.4849 109.9824 108.1089 108.8604 108.8979 122.1902 117.9324 119.8773 124.4551 108.0165 127.5279 125.4537 117.9378 116.6085 109.767 108.4171 100.3124 112.9943 113.4894 111.018 111.6438 111.5168 111.3595 107.8404 107.5438 106.6946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 17 17 15 15 15 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 16 16 9 9 16 16 14 14 28 28 29 29 4 4 6 6 5 5 9 9 2 2 4 4 5 5 11 11 1 1 1 23 23 23 24 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 17 15 15 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 9 9 16 16 14 14 16 16 16 16 16 16 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 3 12 18 23 24 6 10 6 10 2 12 2 12 19 20 21 19 20 21 9 14 11 15 4 10 7 8 10 22 6 8 6 7 6 7 5 14 5 14 7 22 7 22 5 15 5 15 1 3 1 3 25 26 27 25 26 27 25 26 27 -3.1552 177.1057 -75.0739 48.7867 165.1984 -179.9775 0.0309 -0.0663 179.9421 -179.9028 -0.0553 0.1853 -179.9672 59.5336 -60.0364 179.7159 -120.5532 119.8768 -0.3709 0.2788 -179.7623 -0.3205 178.7838 -179.935 0.0563 0.0003 -179.9301 -0.0193 179.9692 -0.0192 179.912 -0.346 179.7175 -179.7037 0.3597 -0.1399 179.9002 179.8687 -0.0913 -179.8895 0.1223 0.0716 -179.9166 -179.9571 0.9273 0.2117 -178.9039 92.9959 -86.7328 -87.8132 92.4581 -169.5175 -48.8044 70.2571 69.3383 -169.9485 -50.8871 -58.1965 62.5166 -178.4219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7439 LenP2D= 24430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.05D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00282 0.00484 0.00738 0.01046 0.01166 0.01546 0.01647 0.01687 0.01770 0.01866 0.02019 0.02096 0.02111 0.02114 0.02233 0.02538 0.04349 0.04469 0.05318 0.05443 0.05602 0.05766 0.05876 0.07410 0.07631 0.11536 0.13774 0.15168 0.15790 0.15994 0.16005 0.16011 0.16031 0.16098 0.16164 0.16398 0.17975 0.19873 0.23067 0.23563 0.24952 0.24992 0.25010 0.25027 0.25040 0.25280 0.25558 0.25870 0.26232 0.28275 0.31004 0.32081 0.32599 0.32966 0.33103 0.33177 0.33218 0.33311 0.33354 0.33524 0.33750 0.34114 0.34259 0.34753 0.37022 0.38329 0.39937 0.43128 0.44637 0.46036 0.46358 0.46703 0.48021 0.48832 0.50726 0.52499 0.58358 0.63814 0.89506 1.06477 RFO step: Lambda=-8.63668411D-08. 1 2 0.00094015 0.00000066 0.00000052 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.61592 2.83480 2.38816 2.36180 2.62995 2.71400 2.79689 2.62566 2.50715 2.56997 2.59181 2.55193 2.62865 2.58432 1.92170 1.92252 2.71907 2.68830 2.81294 2.85642 2.08231 2.08217 2.07779 2.06932 2.89240 2.08685 2.08116 2.09005 2.08418 2.08342 2.03606 2.11991 2.09206 2.07104 2.05218 2.02092 2.01842 2.08928 2.07221 2.12169 2.07611 2.06784 2.13923 2.14361 2.11387 2.02567 2.11835 2.16741 1.99727 2.18459 2.05940 2.03842 1.91927 1.91783 1.87229 1.89155 1.92956 1.93354 2.14955 2.05545 2.07819 2.18557 1.91846 2.17897 2.21258 2.04851 2.02209 1.92386 1.89286 1.80204 1.95112 1.96163 1.92568 1.91260 1.93309 1.93586 1.89519 1.89094 1.89517 -0.09588 3.06551 -1.46443 0.67684 2.71989 3.13057 -0.00768 0.00931 -3.12893 -3.08642 0.03661 0.03508 -3.12508 1.03470 -1.04602 3.13394 -2.08713 2.11534 0.01211 0.00412 3.13583 0.03033 3.12840 -3.13651 0.00160 0.00060 -3.14079 0.00075 -3.14109 -0.00177 3.13963 -0.00104 3.14073 -3.13984 0.00193 -0.01533 3.13568 3.12974 -0.00244 -3.13117 0.01067 0.00117 -3.14017 3.07213 -0.02641 -0.05030 3.13434 1.97954 -1.14234 -1.20191 1.95940 -3.03990 -0.94939 1.15629 1.13659 -3.05608 -0.95040 -1.04006 1.05045 -3.12705 -0.00001 0.00004 0.00004 0.00017 0.00002 0.00001 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00010 0.00006 0.00004 0.00008 -0.00012 0.00001 0.00008 -0.00007 -0.00002 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00015 0.00014 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00009 -0.00004 0.00000 0.00003 -0.00005 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00007 0.00002 0.00002 0.00008 -0.00010 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00006 -0.00011 -0.00003 0.00000 0.00003 0.00019 -0.00003 -0.00017 0.00003 0.00002 -0.00005 0.00004 -0.00002 -0.00003 0.00003 -0.00003 0.00001 -0.00019 0.00033 0.00163 0.00177 0.00161 -0.00009 -0.00012 -0.00005 -0.00008 0.00031 0.00015 0.00026 0.00011 0.00060 0.00060 0.00059 0.00064 0.00064 0.00063 0.00005 0.00001 0.00000 -0.00015 -0.00007 -0.00005 0.00001 -0.00001 -0.00008 0.00007 0.00005 0.00008 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00004 -0.00002 0.00002 0.00008 -0.00007 0.00005 -0.00010 -0.00025 -0.00011 -0.00010 0.00005 -0.00110 -0.00058 -0.00123 -0.00072 0.00022 0.00026 0.00024 0.00011 0.00015 0.00013 0.00013 0.00017 0.00016 -0.00004 0.00010 0.00001 0.00010 0.00005 0.00000 -0.00004 0.00007 -0.00008 -0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00009 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00008 0.00000 0.00005 -0.00006 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00012 -0.00006 -0.00005 0.00006 0.00020 -0.00026 0.00006 0.00000 -0.00003 -0.00001 -0.00009 0.00007 -0.00001 0.00003 -0.00002 0.00008 -0.00010 0.00003 0.00003 -0.00004 0.00001 0.00018 -0.00011 0.00003 -0.00002 -0.00001 -0.00006 -0.00025 0.00004 0.00011 0.00001 0.00000 0.00008 -0.00014 -0.00055 0.00109 0.00111 0.00101 -0.00006 -0.00013 0.00001 -0.00007 -0.00028 0.00002 -0.00034 -0.00004 0.00080 0.00078 0.00071 0.00086 0.00083 0.00077 0.00000 0.00004 -0.00012 -0.00010 -0.00001 0.00008 0.00004 -0.00027 0.00032 -0.00022 -0.00023 0.00007 0.00012 -0.00015 0.00021 -0.00006 0.00013 0.00009 0.00005 0.00001 -0.00026 0.00029 -0.00022 0.00032 0.00042 0.00039 0.00011 0.00008 -0.00033 -0.00074 -0.00030 -0.00071 -0.00042 -0.00055 -0.00034 -0.00039 -0.00052 -0.00030 -0.00029 -0.00041 -0.00020 -0.00018 0.00020 0.00007 0.00014 0.00013 -0.00013 -0.00003 0.00015 -0.00014 -0.00003 0.00001 0.00008 -0.00008 0.00003 0.00003 0.00002 -0.00009 -0.00006 0.00020 0.00023 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00004 0.00001 -0.00017 -0.00004 0.00006 -0.00002 -0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00010 0.00006 0.00004 -0.00001 0.00002 -0.00001 0.00016 -0.00014 -0.00003 0.00008 0.00028 -0.00036 0.00009 -0.00002 -0.00001 -0.00002 -0.00012 0.00008 -0.00001 0.00005 -0.00004 0.00011 -0.00004 -0.00008 -0.00001 -0.00003 0.00004 0.00037 -0.00015 -0.00015 0.00001 0.00000 -0.00011 -0.00021 0.00002 0.00008 0.00003 -0.00002 0.00010 -0.00033 -0.00022 0.00272 0.00288 0.00262 -0.00015 -0.00025 -0.00004 -0.00015 0.00003 0.00018 -0.00007 0.00008 0.00140 0.00138 0.00130 0.00150 0.00148 0.00140 0.00005 0.00005 -0.00012 -0.00025 -0.00008 0.00003 0.00005 -0.00028 0.00024 -0.00015 -0.00018 0.00015 0.00012 -0.00017 0.00023 -0.00006 0.00014 0.00013 0.00003 0.00003 -0.00017 0.00022 -0.00017 0.00023 0.00017 0.00028 0.00001 0.00012 -0.00142 -0.00132 -0.00153 -0.00143 -0.00021 -0.00029 -0.00010 -0.00028 -0.00037 -0.00017 -0.00015 -0.00024 -0.00004 2.61573 2.83500 2.38823 2.36194 2.63008 2.71387 2.79686 2.62581 2.50701 2.56994 2.59182 2.55201 2.62857 2.58434 1.92172 1.92254 2.71898 2.68824 2.81313 2.85665 2.08231 2.08214 2.07779 2.06930 2.89240 2.08688 2.08114 2.09004 2.08422 2.08344 2.03590 2.11988 2.09211 2.07102 2.05212 2.02091 2.01842 2.08929 2.07223 2.12166 2.07601 2.06790 2.13927 2.14360 2.11389 2.02566 2.11851 2.16728 1.99724 2.18467 2.05968 2.03806 1.91936 1.91781 1.87228 1.89154 1.92944 1.93363 2.14954 2.05550 2.07815 2.18568 1.91842 2.17890 2.21258 2.04848 2.02213 1.92423 1.89271 1.80189 1.95113 1.96163 1.92557 1.91239 1.93311 1.93595 1.89523 1.89092 1.89527 -0.09620 3.06529 -1.46170 0.67972 2.72251 3.13042 -0.00793 0.00927 -3.12908 -3.08639 0.03678 0.03500 -3.12501 1.03610 -1.04464 3.13524 -2.08562 2.11682 0.01351 0.00417 3.13588 0.03021 3.12816 -3.13658 0.00163 0.00065 -3.14107 0.00099 -3.14124 -0.00195 3.13977 -0.00092 3.14056 -3.13961 0.00187 -0.01519 3.13582 3.12977 -0.00241 -3.13135 0.01089 0.00100 -3.13994 3.07230 -0.02613 -0.05029 3.13446 1.97812 -1.14366 -1.20343 1.95797 -3.04011 -0.94968 1.15620 1.13631 -3.05645 -0.95057 -1.04021 1.05022 -3.12709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000020 0.004357 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468735e-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 R27 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 13 13 13 14 17 17 17 18 18 18 15 17 11 15 9 11 13 10 12 9 16 14 16 16 28 29 10 14 12 15 19 20 21 22 18 23 24 25 26 27 1.3843 1.5001 1.2638 1.2498 1.3917 1.4362 1.4801 1.3894 1.3267 1.36 1.3715 1.3504 1.391 1.3676 1.0169 1.0174 1.4389 1.4226 1.4885 1.5116 1.1019 1.1018 1.0995 1.095 1.5306 1.1043 1.1013 1.106 1.1029 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 9 9 11 10 9 14 16 16 28 4 4 6 5 5 9 2 2 4 5 5 11 4 4 4 19 19 20 7 7 10 1 1 3 6 6 7 1 1 1 18 18 23 17 17 17 25 25 26 1 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 11 13 13 12 16 16 28 29 29 6 10 10 9 14 14 4 12 12 11 15 15 19 20 21 20 21 21 10 22 22 3 12 12 7 8 8 18 23 24 23 24 24 25 26 27 26 27 27 116.6578 121.462 119.866 118.662 117.5811 115.7905 115.6468 119.7068 118.7288 121.5641 118.9525 118.4786 122.5687 122.8196 121.1159 116.0623 121.3722 124.1835 114.435 125.1681 117.995 116.793 109.966 109.8836 107.2743 108.378 110.5554 110.7839 123.16 117.7685 119.0715 125.2239 109.9197 124.8458 126.7716 117.3709 115.8575 110.2291 108.4526 103.2491 111.791 112.393 110.3332 109.5839 110.7577 110.9168 108.5866 108.3431 108.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 17 17 15 15 15 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 16 16 9 9 16 16 14 14 28 28 29 29 4 4 6 6 5 5 9 9 2 2 4 4 5 5 11 11 1 1 1 23 23 23 24 24 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 15 15 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 9 9 16 16 14 14 16 16 16 16 16 16 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 3 12 18 23 24 6 10 6 10 2 12 2 12 19 20 21 19 20 21 9 14 11 15 4 10 7 8 10 22 6 8 6 7 6 7 5 14 5 14 7 22 7 22 5 15 5 15 1 3 1 3 25 26 27 25 26 27 25 26 -5.4935 175.641 -83.9055 38.7802 155.8383 179.3685 -0.44 0.5337 -179.2748 -176.8388 2.0975 2.0097 -179.0541 59.2838 -59.9324 179.5613 -119.5835 121.2003 0.6939 0.2362 179.6699 1.7381 179.2442 -179.7085 0.0917 0.0343 -179.9541 0.0431 -179.971 -0.1013 179.8873 -0.0595 179.9508 -179.8995 0.1108 -0.8782 179.6614 179.3207 -0.1397 -179.4031 0.6112 0.0672 -179.9185 176.0199 -1.5132 -2.8822 179.5847 113.4195 -65.4512 -68.8642 112.2651 -174.1737 -54.396 66.2508 65.1218 -175.1005 -54.4537 -59.5911 60.1866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13869999999986 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.390889 0.000000 2.275312 3.549508 0.000000 4.419926 2.289761 4.633791 0.000000 3.100147 3.607499 3.196564 2.852030 0.000000 6.229564 4.683351 6.448644 2.393907 3.731878 0.000000 6.614094 6.250067 6.775834 4.197498 3.665176 2.482864 0.000000 8.259571 7.035827 8.471869 4.747757 5.491913 2.355187 2.366571 0.000000 4.892186 3.554214 5.096029 1.391713 2.480136 1.374190 2.806387 3.586735 0.000000 4.315472 4.036786 4.468813 2.433834 1.383666 2.460252 2.419771 4.108739 1.441969 0.000000 3.168627 1.207935 3.347310 1.449812 2.491390 3.729605 5.077779 6.044503 2.476396 2.829348 0.000000 2.325128 2.423655 2.432901 2.461592 1.305523 4.150149 4.724226 6.235842 2.776651 2.305358 1.489880 0.000000 5.577463 2.758665 5.809227 1.485826 4.337845 2.817283 5.127501 5.007803 2.490442 3.804289 2.528288 3.841742 0.000000 5.413692 5.467242 5.546475 3.721260 2.437753 2.823112 1.332291 3.569550 2.453641 1.431284 4.260223 3.616303 4.943972 0.000000 1.366909 2.920306 1.203186 3.830378 2.408111 5.655036 6.059690 7.713815 4.281421 3.684223 2.544239 1.505054 5.070359 4.844905 0.000000 6.921620 5.875871 7.122240 3.624991 4.124284 1.380297 1.413052 1.368230 2.337613 2.740838 4.813331 4.889386 4.197139 2.343539 6.356971 0.000000 1.468191 4.457982 2.747941 5.816121 4.463432 7.694761 8.011855 9.719701 6.351976 5.740060 4.485790 3.711991 6.888793 6.773739 2.426788 8.377892 0.000000 2.438383 4.279867 3.146515 6.117991 5.366173 8.264953 8.948562 10.449058 6.928870 6.572893 4.702336 4.339784 6.949742 7.765165 3.072750 9.129498 1.512612 0.000000 6.414151 3.524395 6.334331 2.138901 4.838242 2.790902 5.154206 4.748147 2.799501 4.154683 3.261278 4.473015 1.104569 5.142211 5.733114 4.104692 7.730220 7.778546 0.000000 6.046206 3.519321 6.603449 2.139150 4.836633 2.798844 5.161028 4.757258 2.803264 4.156761 3.257365 4.470332 1.104416 5.146688 5.736722 4.112993 7.373003 7.500617 1.788340 0.000000 5.474788 2.288488 5.692075 2.135025 4.827031 3.907656 6.144888 6.114844 3.404346 4.568824 2.575228 4.049927 1.107320 5.828984 5.027544 5.283911 6.647623 6.475932 1.799168 1.799464 0.000000 5.479775 6.117057 5.564796 4.625454 2.683222 3.926128 2.090094 4.454104 3.462345 2.199589 4.919926 3.981869 5.938614 1.103044 4.956961 3.347047 6.718103 7.851396 6.172069 6.176063 6.758771 0.000000 2.097307 5.128532 2.573346 6.354641 4.606330 8.111158 8.171128 10.043652 6.755574 5.964791 5.036892 4.036116 7.533416 6.874234 2.627719 8.681766 1.104037 2.193539 8.288009 8.090957 7.359878 6.668461 0.000000 1.989809 5.076266 3.759804 6.273451 4.910251 8.020752 8.252022 9.957132 6.734023 6.105609 5.053397 4.298438 7.326521 7.048603 3.238892 8.646511 1.105686 2.200855 8.245689 7.664490 7.125930 6.958078 1.821288 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0.17030 0.18386 1.17448 0.81377 0.80297 0.25154 0.91574 0.75948 0.82118 0.08922 0.14738 0.06562 1.17448 0.81433 0.78488 0.25913 0.86314 0.85405 0.79036 0.02475 0.24923 0.19832 1.17442 0.81421 0.75416 0.58975 0.67632 0.92746 0.98316 0.03791 0.11478 0.17922 1.17419 0.81440 0.72774 0.67120 0.91337 0.88106 0.94373 0.18761 0.13338 0.23368 0.50688 0.23961 0.50705 0.24021 0.50043 0.22558 0.50759 0.22377 0.51179 0.25912 0.51485 0.26495 0.51089 0.26887 0.50871 0.25264 0.50836 0.23225 0.49137 0.17171 0.48947 0.16716 4.3687 -0.3505 -2.2311 4.9179 -73.0470 -103.6745 -107.8023 -10.9584 3.9574 -0.0922 21.7943 -8.8332 -12.9610 -10.9584 3.9574 -0.0922 118.3983 -30.1398 15.5061 4.5780 7.3984 -33.4576 9.8862 -11.5118 6.3111 8.9785 -3963.1423 -1042.8908 -440.1337 -110.4853 -71.8166 -41.6736 -145.0424 -142.6724 -160.1699 -1117.2859 -1063.8021 -239.2812 -73.4109 -68.8415 -4.6158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13869999999986 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093087 0.000000 2.339659 3.745726 0.000000 4.337291 2.355731 4.736211 0.000000 3.327026 3.648185 3.088606 2.856149 0.000000 6.264339 4.725320 6.450574 2.370400 3.728706 0.000000 6.864384 6.312759 6.699193 4.189685 3.697645 2.469856 0.000000 8.365056 7.063525 8.422147 4.709735 5.487934 2.340079 2.337624 0.000000 4.942309 3.617516 5.112466 1.391709 2.483552 1.359967 2.798102 3.559044 0.000000 4.499516 4.090544 4.397671 2.432465 1.389442 2.454912 2.439056 4.098730 1.438868 0.000000 3.042510 1.263759 3.498708 1.436185 2.500191 3.697332 5.078227 6.002339 2.466965 2.827693 0.000000 2.372092 2.434479 2.450639 2.459076 1.326729 4.143599 4.762195 6.229167 2.783785 2.323310 1.488544 0.000000 5.405167 2.812887 5.956305 1.480050 4.336178 2.788663 5.102192 4.955061 2.485729 3.796915 2.508437 3.830203 0.000000 5.680780 5.511430 5.427985 3.700721 2.448918 2.799070 1.350423 3.550740 2.427491 1.422587 4.248750 3.637577 4.912833 0.000000 1.384283 2.896095 1.249810 3.833836 2.434682 5.655018 6.113594 7.717515 4.295110 3.710158 2.555196 1.511554 5.062317 4.883511 0.000000 7.042339 5.913454 7.068119 3.596474 4.120671 1.371528 1.391022 1.367561 2.313797 2.731342 4.780547 4.887027 4.159939 2.320489 6.364553 0.000000 1.500110 4.192819 2.798759 5.768148 4.680878 7.755708 8.290017 9.856204 6.426050 5.934405 4.408518 3.772685 6.747800 7.060478 2.455591 8.525864 0.000000 2.486135 4.071794 3.371694 6.103571 5.576817 8.315529 9.178641 10.546816 7.007689 6.751518 4.688741 4.446779 6.840514 8.005525 3.200091 9.246071 1.530590 0.000000 6.247850 3.553015 6.469577 2.125683 4.823872 2.758290 5.110188 4.687446 2.784142 4.132778 3.229135 4.455412 1.101912 5.093608 5.721674 4.058329 7.580119 7.619474 0.000000 5.893526 3.588059 6.724728 2.124587 4.827478 2.758759 5.120841 4.690810 2.787208 4.141148 3.238011 4.451748 1.101834 5.105029 5.721002 4.064239 7.261756 7.449938 1.787132 0.000000 5.165017 2.276522 5.837096 2.089488 4.776457 3.862932 6.097326 6.054474 3.367640 4.521577 2.504287 3.981022 1.099519 5.765670 4.959175 5.230035 6.368223 6.243353 1.809405 1.811839 0.000000 5.820201 6.151749 5.388632 4.598601 2.682801 3.894093 2.097774 4.431055 3.428198 2.176398 4.906452 3.999752 5.901490 1.095035 4.998988 3.317534 7.082897 8.152779 6.115818 6.129057 6.686872 0.000000 2.125683 4.886801 2.486149 6.296101 4.758953 8.149938 8.408303 10.156197 6.799473 6.108331 4.949150 4.048483 7.403666 7.111809 2.590711 8.798819 1.104314 2.194797 8.158344 7.976303 7.108335 6.980409 0.000000 2.054374 4.815987 3.782576 6.271971 5.222697 8.174401 8.673652 10.217762 6.892188 6.409780 5.004788 4.409558 7.209378 7.476591 3.276217 8.915635 1.101302 2.199975 8.128316 7.580234 6.842530 7.481699 1.810406 0.000000 3.441198 5.150426 4.195971 7.208067 6.585498 9.414157 10.218996 11.634358 8.102701 7.800625 5.794680 5.506802 7.921209 9.019114 4.187130 10.327316 2.168130 1.106006 8.701256 8.514310 7.286849 9.103105 2.565181 2.536711 0.000000 2.703534 3.650749 4.025809 5.796036 5.761360 8.077134 9.194522 10.356373 6.835974 6.790689 4.454914 4.537175 6.337142 8.113405 3.570577 9.109621 2.180750 1.102902 7.171147 6.874289 5.638548 8.391378 3.107712 2.556685 1.793667 0.000000 2.800358 3.837454 2.907772 5.906484 5.410141 8.130943 9.011990 10.370269 6.820938 6.577117 4.479461 4.262448 6.643396 7.842839 3.022172 9.069214 2.182455 1.102500 7.296038 7.387200 6.045313 8.004132 2.516428 3.112497 1.790599 1.790804 0.000000 8.747965 7.137956 8.908015 4.807233 6.070754 2.524356 3.271038 1.016917 3.872936 4.696607 6.193717 6.644864 4.740313 4.381240 8.154798 2.069468 10.245777 10.826604 4.375505 4.374397 5.823630 5.333654 10.629796 10.604992 11.924619 10.544195 10.646555 0.000000 9.037621 7.947393 9.009669 5.606860 6.028683 3.261647 2.489355 1.017353 4.369417 4.663504 6.835873 6.908647 5.948848 3.830110 8.360511 2.059787 10.513428 11.288557 5.681780 5.687943 7.046958 4.524736 10.743852 10.858020 12.363180 11.155743 11.116532 1.775449 0.000000 1.0386216 0.2200027 0.1896902 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7426 LenP2D= 24384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.03D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -885.654848095419 -885.691450876254 -0.036602780835 -885.762355376649 -0.070904500395 -885.006594514183 0.755760862466 -885.963993678326 -0.957399164142 -885.984531379286 -0.020537700960 -886.006428504350 -0.021897125064 -886.008436220353 -0.002007716003 -886.008737259187 -0.000301038834 -886.008767987335 -0.000030728149 -886.008769562974 -0.000001575639 -886.008785196152 -0.000015633178 -886.008785112529 0.000000083623 -886.008785450061 -0.000000337533 -886.008785555068 -0.000000105007 -886.008785577484 -0.000000022415 -886.008785578620 -0.000000001136 -886.008785578740 -0.000000000120 -886.008785578746 -0.000000000006 -886.008785578776 -0.000000000030 -886.008785579 20 8.825881040273e+02 -4.651475963780e+03 1.592310883534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71876688e+00 -1.37885885e-01 -8.77764421e-01 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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012212170 0.003491960 -0.013308775 -0.059258407 -0.050166637 -0.020366599 -0.033680407 -0.014925741 0.061765637 0.008453288 0.002040422 0.000335851 0.010439922 0.011197012 0.005468970 -0.000650760 0.003796188 0.001811296 0.026696211 -0.009524312 -0.005525244 -0.004673348 0.001401521 0.001013006 0.009086344 0.005031922 0.002113093 0.004221629 0.004082092 0.001765349 0.055364853 0.043507045 0.017652440 -0.011089601 -0.014744814 -0.003009104 -0.000232710 -0.004290200 -0.001789473 -0.012816326 -0.005404501 -0.002115574 0.033180766 0.008554578 -0.046419293 -0.016781831 0.005549442 0.003169453 -0.002057510 0.010218375 -0.006533466 -0.005223953 -0.010951018 0.002006992 -0.000140935 0.002672927 0.000014421 0.000017127 0.001746292 0.001866217 0.000633527 0.007029676 0.003156344 0.000125166 -0.004918341 -0.002249865 -0.002738959 0.000371802 -0.000420232 -0.007237502 -0.000279038 0.003074391 -0.005609748 0.003081680 -0.001224078 0.001933024 0.000797317 -0.003995341 0.000000370 0.000798877 0.001910525 -0.000991562 -0.007677296 -0.003537159 0.000819160 0.007512769 0.003370217 0.061765637 0.016432962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.021912045039 -886.021928343734 -0.000016298695 -886.021927707376 0.000000636358 -886.021928510835 -0.000000803459 -886.021928543800 -0.000000032965 -886.021928560201 -0.000000016401 -886.021928560489 -0.000000000288 -886.021928560576 -0.000000000087 -886.021928560581 -0.000000000005 -886.021928561 9 8.821403971580e+02 -4.640365434814e+03 1.587034956711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 28 H 1S 2S 29 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 1.13243 0.85925 0.95550 0.89180 1.03891 1.23610 1.13364 0.24280 0.45561 0.29916 1.13254 0.85914 0.97673 0.85697 1.17586 1.14206 1.05330 0.33250 0.32540 0.36639 1.13256 0.85912 0.97999 0.86050 1.23837 1.02303 1.10631 0.37367 0.37257 0.26686 1.15926 0.83091 0.82954 0.73151 0.97829 1.00332 1.08553 0.03789 0.16629 0.35465 1.15979 0.83021 0.89268 0.76623 0.94524 1.09321 0.87348 -0.10778 0.22235 0.24514 1.15964 0.83041 0.87649 0.73651 0.92599 1.07360 0.96301 -0.04119 0.26291 0.30351 1.15976 0.83034 0.88983 0.73378 1.04453 0.97864 0.90457 0.10600 0.13651 0.26071 1.15907 0.83133 0.82552 0.72665 0.96185 1.04435 1.14688 0.17734 0.25224 0.44616 1.17435 0.81403 0.77748 0.24086 0.87423 0.87996 0.81450 -0.09730 0.13381 0.17699 1.17420 0.81413 0.75689 0.33209 0.87426 0.89665 0.87111 -0.02011 0.06961 0.19375 1.17451 0.81399 0.78972 0.23450 0.82342 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-0.044658 -0.571392 0.211082 0.037410 0.139568 -0.096397 -0.620322 -0.339447 0.179107 -0.013993 -0.255341 -0.655202 0.253224 0.252584 0.274437 0.272964 0.235418 0.223556 0.211706 0.238872 0.251470 0.338119 0.344887 0.00000 1.77152074e+00 -3.81656619e-01 -9.42569142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5028 -0.9701 -2.3958 5.1919 -72.2068 -104.3522 -108.5278 -9.4376 4.6007 -2.0215 22.8221 -9.3233 -13.4988 -9.4376 4.6007 -2.0215 92.8193 -43.9789 15.1628 5.3478 -10.9472 -34.1233 8.8701 -19.1929 4.6161 15.5159 -4054.7345 -980.3561 -478.4124 -135.1170 -95.4995 -19.5589 -169.1839 -193.0708 -187.7928 -1135.2565 -1088.7057 -237.5122 -99.5524 -77.8313 8.2918 0 -886.0219286 9.522E-9 3.564E-5 16.9676666,-6.9316218,-10.0360448,-7.0166541,3.4204834,-1.5029687 C01 [X(C10H11N5O3)] 1.7715207 -0.3816566 -0.9425691 @ 0.000077837 0.000044857 0.000000876 -0.000032474 -0.000023123 -0.000010116 -0.000070607 0.000022337 0.000151050 0.000013308 -0.000009614 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AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000252170 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13869999999986 0 1 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13328.inp" -scrdir="/scratch/" chk=000252170-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 000252170 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000181 0.000052 0.064537 0.021433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.601329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.1681457598 202 476 202 65 65 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13869999999986 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093088 0.000000 2.339659 3.745727 0.000000 4.337291 2.355731 4.736211 0.000000 3.327025 3.648185 3.088606 2.856150 0.000000 6.264339 4.725320 6.450573 2.370400 3.728706 0.000000 6.864384 6.312759 6.699193 4.189685 3.697645 2.469856 0.000000 8.365057 7.063525 8.422147 4.709735 5.487935 2.340078 2.337624 0.000000 4.942309 3.617516 5.112465 1.391710 2.483551 1.359967 2.798102 3.559044 0.000000 4.499516 4.090544 4.397671 2.432465 1.389442 2.454911 2.439056 4.098730 1.438867 0.000000 3.042511 1.263758 3.498709 1.436185 2.500192 3.697332 5.078227 6.002339 2.466965 2.827694 0.000000 2.372093 2.434480 2.450639 2.459076 1.326729 4.143599 4.762195 6.229167 2.783784 2.323310 1.488544 0.000000 5.405167 2.812886 5.956305 1.480050 4.336178 2.788664 5.102192 4.955061 2.485730 3.796915 2.508436 3.830203 0.000000 5.680781 5.511431 5.427985 3.700722 2.448919 2.799069 1.350423 3.550740 2.427490 1.422587 4.248750 3.637578 4.912833 0.000000 1.384282 2.896095 1.249811 3.833835 2.434681 5.655018 6.113593 7.717515 4.295110 3.710158 2.555196 1.511553 5.062316 4.883511 0.000000 7.042339 5.913454 7.068119 3.596475 4.120671 1.371528 1.391023 1.367561 2.313797 2.731341 4.780547 4.887027 4.159939 2.320489 6.364553 0.000000 1.500109 4.192819 2.798759 5.768147 4.680877 7.755708 8.290016 9.856204 6.426049 5.934405 4.408517 3.772685 6.747800 7.060478 2.455590 8.525864 0.000000 2.486135 4.071794 3.371695 6.103571 5.576816 8.315530 9.178641 10.546816 7.007688 6.751518 4.688741 4.446779 6.840514 8.005526 3.200091 9.246071 1.530590 0.000000 6.247851 3.553015 6.469577 2.125683 4.823872 2.758290 5.110188 4.687446 2.784142 4.132778 3.229135 4.455412 1.101912 5.093607 5.721674 4.058328 7.580119 7.619474 0.000000 5.893526 3.588059 6.724728 2.124587 4.827478 2.758759 5.120841 4.690809 2.787208 4.141147 3.238010 4.451748 1.101834 5.105028 5.721002 4.064239 7.261756 7.449938 1.787132 0.000000 5.165017 2.276522 5.837096 2.089488 4.776457 3.862932 6.097326 6.054474 3.367641 4.521577 2.504286 3.981022 1.099519 5.765670 4.959175 5.230035 6.368223 6.243353 1.809406 1.811839 0.000000 5.820201 6.151749 5.388632 4.598601 2.682801 3.894093 2.097774 4.431055 3.428197 2.176398 4.906452 3.999752 5.901490 1.095035 4.998989 3.317534 7.082897 8.152780 6.115818 6.129056 6.686872 0.000000 2.125683 4.886801 2.486149 6.296101 4.758952 8.149938 8.408303 10.156197 6.799472 6.108332 4.949150 4.048483 7.403665 7.111810 2.590711 8.798819 1.104314 2.194796 8.158344 7.976303 7.108334 6.980410 0.000000 2.054374 4.815988 3.782576 6.271971 5.222696 8.174401 8.673652 10.217761 6.892188 6.409780 5.004788 4.409558 7.209377 7.476591 3.276216 8.915635 1.101302 2.199975 8.128316 7.580234 6.842530 7.481698 1.810407 0.000000 3.441198 5.150426 4.195971 7.208067 6.585498 9.414158 10.218996 11.634358 8.102701 7.800625 5.794680 5.506802 7.921209 9.019115 4.187130 10.327316 2.168131 1.106005 8.701256 8.514310 7.286849 9.103105 2.565180 2.536713 0.000000 2.703534 3.650750 4.025810 5.796037 5.761360 8.077135 9.194523 10.356374 6.835974 6.790690 4.454914 4.537175 6.337142 8.113405 3.570577 9.109621 2.180751 1.102902 7.171148 6.874289 5.638548 8.391378 3.107712 2.556686 1.793667 0.000000 2.800357 3.837455 2.907773 5.906484 5.410140 8.130943 9.011990 10.370269 6.820938 6.577118 4.479461 4.262448 6.643396 7.842839 3.022172 9.069214 2.182455 1.102501 7.296038 7.387200 6.045313 8.004132 2.516428 3.112498 1.790599 1.790804 0.000000 8.747966 7.137956 8.908014 4.807233 6.070755 2.524355 3.271038 1.016918 3.872937 4.696606 6.193717 6.644864 4.740313 4.381239 8.154798 2.069468 10.245777 10.826604 4.375504 4.374396 5.823630 5.333654 10.629796 10.604992 11.924619 10.544196 10.646555 0.000000 9.037621 7.947394 9.009669 5.606860 6.028684 3.261647 2.489355 1.017353 4.369417 4.663504 6.835874 6.908648 5.948849 3.830110 8.360512 2.059788 10.513428 11.288558 5.681779 5.687943 7.046958 4.524736 10.743853 10.858020 12.363181 11.155744 11.116533 1.775449 0.000000 C10H11N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.13869999999986 AuxInfo=1/0/N:18,13,17,14,10,12,9,11,15,16,8,7,5,6,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2,16.1,17.1/rA:29OO1O1NN2N2N2NC3C3C3C3CC3C3C3CCHHHHHHHHHHH/rB:;;;;;;;s4s6;s5s9;s2s4;s5s11;s4;s7s10;s1s3s12;s6s7s8;s1;s17;s13;s13;s13;s14;s17;s17;s18;s18;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0386215 0.2200027 0.1896902 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= 8515 NPrTT= 44367 LenC2= 7426 LenP2D= 24384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.03D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -885.659031568055 -885.651123162712 0.007908405343 -885.679005758144 -0.027882595432 -885.114316185968 0.564689572176 -886.002890112550 -0.888573926582 -885.998145846537 0.004744266013 -885.978453678497 0.019692168040 -886.020589528868 -0.042135850372 -886.021969481771 -0.001379952903 -886.022010162568 -0.000040680796 -886.022015588553 -0.000005425985 -886.021899860428 0.000115728125 -886.021899249445 0.000000610983 -886.021900133014 -0.000000883569 -886.021900191043 -0.000000058030 -886.021900236701 -0.000000045658 -886.021900241538 -0.000000004837 -886.021900241716 -0.000000000178 -886.021900241712 0.000000000004 -886.021900241710 0.000000000002 -886.021900242 20 8.821405303966e+02 -4.640365613727e+03 1.587035037329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 1.06D+03 2.35D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 3.86D+02 3.18D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.31D+00 1.47D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 8.87D-04 3.21D-03. 72 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 2.14D-07 5.64D-05. 15 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 2.82D-11 4.74D-07. 2 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 3.55D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.729 16.261 148.220 7.580 -2.096 84.980 601.489 79.395 315.407 37.061 -10.912 158.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.900S Thu Feb 8 03:27:58 2018 -18.80608 -18.76457 -18.76000 -14.08464 -14.04524 -14.04057 -14.02599 -14.02395 -10.03483 -10.03467 -10.02934 -10.01768 -9.97659 -9.97060 -9.96677 -9.95441 -9.94001 -9.88773 -1.01004 -0.98088 -0.95321 -0.93318 -0.91528 -0.88619 -0.85307 -0.83434 -0.73530 -0.70160 -0.68756 -0.64843 -0.64205 -0.60356 -0.58174 -0.55718 -0.53414 -0.52792 -0.50091 -0.48246 -0.46663 -0.45351 -0.44907 -0.43611 -0.42049 -0.40929 -0.40067 -0.39507 -0.39085 -0.38283 -0.37961 -0.36301 -0.35172 -0.34582 -0.33793 -0.32662 -0.32095 -0.29688 -0.29299 -0.29224 -0.26741 -0.25466 -0.24606 -0.23654 -0.22591 -0.21734 -0.21231 -0.12051 -0.08249 -0.05680 -0.04798 0.00905 0.04810 0.05947 0.07089 0.08572 0.08787 0.09326 0.09972 0.10888 0.11360 0.12864 0.14325 0.14664 0.15911 0.16319 0.16652 0.17091 0.17411 0.17653 0.19200 0.19861 0.20264 0.20580 0.21480 0.23111 0.24128 0.24505 0.25047 0.25316 0.25784 0.26870 0.27082 0.28208 0.28417 0.28634 0.29648 0.30659 0.31076 0.31251 0.32350 0.32699 0.33158 0.34305 0.35345 0.37275 0.37745 0.38321 0.39632 0.40337 0.40635 0.42026 0.42594 0.44197 0.45810 0.46920 0.47109 0.48552 0.49553 0.50279 0.51436 0.52503 0.53160 0.54692 0.56157 0.59298 0.60526 0.62430 0.63880 0.64190 0.65661 0.66806 0.70015 0.70190 0.71513 0.74693 0.75661 0.78014 0.78767 0.81001 0.81145 0.83087 0.84430 0.85640 0.87065 0.88328 0.89182 0.90558 0.91706 0.93495 0.94987 0.97144 0.98286 1.00570 1.02392 1.03846 1.06846 1.07346 1.09077 1.09741 1.11356 1.14790 1.15463 1.17313 1.20848 1.22359 1.24489 1.27517 1.33364 1.39242 1.44120 1.45825 1.53100 1.66142 1.69534 1.73129 22.29633 22.37180 22.42525 22.48887 22.53207 22.54469 22.56597 22.61156 22.61785 22.65967 31.42530 31.47384 31.49956 31.52016 31.54354 41.50146 41.52716 41.55260 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.245239 -0.220806 -0.212992 -0.177198 0.079377 -0.090935 -0.044683 -0.571414 0.211201 0.037367 0.139333 -0.096265 -0.620289 -0.339452 0.179181 -0.013883 -0.255307 -0.655089 0.253214 0.252563 0.274441 0.272985 0.235406 0.223542 0.211682 0.238832 0.251420 0.338121 0.344887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N N C C C C C C C C C C -0.245239 -0.220806 -0.212992 -0.177198 0.079377 -0.090935 -0.044683 0.111593 0.211201 0.037367 0.139333 -0.096265 0.159929 -0.066467 0.179181 -0.013883 0.203641 0.046844 0.00000 -1.70274440e+00 7.98932938e-01 -7.96782430e-01 2.81729219e+02 1.62605677e+01 1.48220176e+02 7.57952839e+00 -2.09582139e+00 8.49797864e+01 -3.6974 -0.0005 0.0004 0.0005 2.3007 7.2186 19.5062 42.1088 45.9900 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 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|A|A|A|A|A|A 18.8406 42.0609 45.9776 75.2544 89.5554 111.1049 114.8652 152.7664 166.1039 186.8989 224.2485 237.9976 274.7803 293.8022 302.9302 353.5735 394.8390 417.8680 435.4786 441.0892 480.2114 515.1258 522.3112 535.2629 538.9215 562.7734 591.6494 676.2033 703.0455 714.5773 733.8648 760.4485 791.5182 805.9116 821.2571 826.8606 847.5880 905.4513 944.2423 950.5165 1004.6872 1048.3387 1068.6812 1096.2264 1113.3391 1124.1314 1157.0971 1219.4415 1253.9627 1261.0457 1273.5298 1297.8953 1319.2675 1348.1900 1358.4951 1392.9948 1394.6565 1444.3342 1457.6629 1461.0955 1463.2478 1475.0614 1483.2137 1488.4910 1496.2565 1529.3404 1555.2060 1600.2368 1618.1577 1638.1498 2995.7925 3016.1795 3030.5702 3091.7123 3097.8258 3109.9847 3123.2013 3142.0433 3154.7562 3551.3949 3709.3895 4.3531 4.1138 4.5235 3.5179 5.0746 1.0511 5.1066 4.8129 3.4578 1.5595 4.5103 4.0748 5.5745 5.1700 4.3991 3.5530 4.3326 4.1746 7.7949 4.3143 4.8256 5.8254 5.3888 1.4560 5.7713 1.0433 7.8280 8.0320 7.4594 5.1790 9.3116 6.6495 3.8379 3.1647 2.2301 6.2369 5.5611 4.6890 1.4726 2.6866 2.7543 2.3442 3.7635 2.1775 5.2316 1.3224 1.6921 3.7738 3.5560 5.5275 1.1232 1.9191 5.3614 1.7069 3.2062 1.2247 1.6980 2.1905 1.0560 1.1021 1.4384 1.0559 1.0570 2.4185 4.1257 6.0651 7.1873 4.1123 2.1626 10.3047 1.0365 1.0326 1.0599 1.0977 1.1028 1.1018 1.1056 1.1027 1.0937 1.0445 1.1059 0.0009 0.0043 0.0056 0.0117 0.0240 0.0076 0.0397 0.0662 0.0562 0.0321 0.1336 0.1360 0.2480 0.2629 0.2378 0.2617 0.3980 0.4295 0.8710 0.4945 0.6556 0.9108 0.8662 0.2458 0.9876 0.1947 1.6145 2.1639 2.1723 1.5581 2.9546 2.2656 1.4166 1.2110 0.8862 2.5124 2.3539 2.2649 0.7736 1.4301 1.6380 1.5179 2.5324 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