Gaussian 09 GINC-KIMIK2030 CBGUSER 000171474 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.13319999999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5661.inp" -scrdir="/scratch/" chk=000171474.chk nprocshared=4 mem=7500MB #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 000171474 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 6 14 25 14 15 15 26 27 15 28 29 7 8 9 12 10 13 11 16 11 17 18 19 20 21 22 23 24 1.2276 1.4139 1.3872 1.0166 1.3796 1.3077 1.3747 1.0141 1.0142 1.377 1.0138 1.0143 1.3877 1.3877 1.3948 1.4945 1.3948 1.4945 1.3948 1.0868 1.3949 1.0868 1.0861 1.0993 1.0923 1.092 1.0949 1.0957 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 15 15 26 15 15 28 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 19 19 20 8 8 8 22 22 23 1 1 2 3 3 4 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 25 25 15 26 27 27 28 29 29 7 8 8 9 12 12 10 13 13 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 4 5 5 128.3803 115.9232 115.692 118.8564 121.5202 121.101 117.3786 121.9801 121.1128 116.907 119.477 119.4844 121.0386 119.4831 121.773 118.7438 119.4748 121.7701 118.7551 119.9983 120.9279 119.0737 120.0012 120.9818 119.017 120.004 119.9962 119.9998 108.8315 113.7514 111.9525 103.0801 104.8551 113.4685 110.4186 111.7618 110.7377 107.4504 109.4367 106.9088 125.7347 123.3942 110.8502 120.5565 127.4142 112.026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 25 6 6 25 25 15 15 14 14 26 26 27 27 28 28 29 29 2 2 8 8 2 2 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 16 16 8 8 17 17 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 7 8 7 8 1 3 1 3 1 2 4 5 3 5 3 5 3 4 3 4 9 12 9 12 10 13 10 13 11 16 11 16 19 20 21 19 20 21 11 17 11 17 22 23 24 22 23 24 10 18 10 18 9 18 9 18 -29.8996 150.1469 149.2928 -30.6607 -31.7309 149.891 149.0751 -29.303 31.577 -149.9999 -179.2126 1.5007 -179.8414 -0.4525 0.3162 179.7051 -0.2373 -179.5747 179.8434 0.5059 -179.9452 0.0089 0.0076 179.9617 179.9503 -0.0491 -0.0025 179.9982 -0.0064 -179.8325 -179.962 0.212 -155.7515 -41.4643 88.812 24.203 138.4902 -91.2336 -0.0037 -179.9556 179.9956 0.0437 67.0716 -173.3808 -54.3023 -112.9278 6.6198 125.6983 0.0003 -179.9631 179.8296 -0.1339 0.0048 179.9682 179.9577 -0.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 174 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= 7021 NPrTT= 35868 LenC2= 6453 LenP2D= 21695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.54D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00642 0.01034 0.01405 0.01504 0.01645 0.01731 0.01881 0.02004 0.02012 0.02025 0.02136 0.02155 0.02157 0.02163 0.02175 0.02208 0.02317 0.02470 0.03377 0.06877 0.07110 0.07191 0.07242 0.07311 0.10235 0.15049 0.15676 0.15891 0.15962 0.15985 0.15998 0.16000 0.16002 0.16004 0.16007 0.16029 0.16049 0.16063 0.16265 0.22021 0.22272 0.23541 0.24455 0.24794 0.24943 0.25029 0.25307 0.25492 0.26921 0.32928 0.33126 0.33658 0.34149 0.34194 0.34235 0.34467 0.34550 0.35163 0.35183 0.35274 0.36473 0.41836 0.42707 0.43816 0.44779 0.45038 0.45275 0.45300 0.45322 0.46155 0.46628 0.46975 0.47349 0.48197 0.49771 0.50441 0.52911 0.58183 0.86236 1.02884 RFO step: Lambda=-4.78688555D-08. 1 2 0.00083291 0.00000071 0.00000068 0.00000047 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 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 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 2.44018 2.70694 2.63384 1.93300 2.65145 2.53995 2.61207 1.91950 1.92116 2.59688 1.96264 1.92192 2.69595 2.69990 2.67913 2.86109 2.67218 2.87069 2.66554 2.07217 2.66821 2.07212 2.07067 2.08551 2.09046 2.08811 2.09611 2.08443 2.08943 2.22484 2.07029 1.97298 2.08545 2.14624 2.03756 2.09938 1.98631 2.14840 2.14847 2.11572 2.05123 2.11514 2.05995 2.12735 2.09554 2.07449 2.10505 2.10361 2.12030 2.07079 2.09194 2.10717 2.07953 2.09639 2.08882 2.09709 2.09725 1.93521 1.93966 1.92838 1.89454 1.90613 1.85787 1.95858 1.93284 1.94343 1.86851 1.86744 1.88946 2.13898 2.21626 1.92785 2.03573 2.17833 2.06913 -1.00716 2.18424 2.33402 -0.75776 0.04619 -3.08196 2.99749 -0.13065 0.00329 3.13069 -3.13938 0.00198 3.13140 -0.00998 -0.00756 3.13425 -0.00704 3.13431 3.13624 -0.00559 -3.12325 -0.00979 -0.03329 3.08017 3.10967 -0.04166 0.01787 -3.13346 0.02301 -3.13779 -3.09098 0.03141 -2.86882 -0.75996 1.29844 0.24407 2.35294 -1.87185 0.00870 3.13551 -3.12317 0.00365 1.21761 -2.97864 -0.87528 -1.93388 0.15306 2.25642 0.00261 3.13529 -3.11954 0.01314 -0.01889 3.13161 3.13762 0.00494 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 0.00000 0.00004 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00002 -0.00001 0.00009 0.00007 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00007 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00003 0.00000 0.00000 0.00023 -0.00004 -0.00020 -0.00008 0.00004 -0.00003 -0.00002 0.00000 -0.00006 0.00005 -0.00001 0.00005 -0.00004 0.00004 0.00003 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00016 -0.00011 0.00003 -0.00002 -0.00007 0.00004 0.00007 -0.00002 0.00006 -0.00007 0.00002 0.00002 -0.00004 -0.00005 -0.00007 0.00012 0.00041 0.00045 0.00048 0.00051 0.00031 0.00031 0.00026 0.00026 -0.00098 -0.00099 0.00046 0.00044 0.00111 0.00113 0.00012 0.00014 0.00027 0.00025 0.00043 0.00041 -0.00013 -0.00038 -0.00017 -0.00042 0.00007 0.00020 0.00010 0.00023 0.00009 0.00013 0.00033 0.00037 0.00046 0.00028 0.00033 0.00021 0.00003 0.00007 0.00005 0.00010 -0.00008 -0.00003 0.00089 0.00084 0.00082 0.00102 0.00097 0.00095 0.00006 0.00009 0.00002 0.00005 -0.00013 -0.00016 -0.00018 -0.00021 -0.00004 -0.00006 0.00006 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00002 0.00004 0.00001 -0.00005 0.00002 0.00002 -0.00004 0.00042 0.00029 0.00083 0.00070 -0.00037 -0.00022 -0.00076 -0.00061 0.00004 -0.00011 0.00040 -0.00030 0.00111 0.00176 -0.00005 0.00060 0.00037 -0.00034 0.00130 0.00059 -0.00025 -0.00014 -0.00011 0.00000 0.00015 0.00010 0.00002 -0.00003 0.00014 0.00000 0.00004 -0.00011 0.00045 0.00042 0.00044 0.00056 0.00053 0.00055 0.00004 -0.00004 0.00009 0.00001 0.00023 0.00020 0.00017 0.00018 0.00015 0.00012 -0.00009 -0.00008 0.00006 0.00007 -0.00001 -0.00001 0.00007 0.00007 0.00003 -0.00017 0.00006 0.00003 -0.00001 0.00009 -0.00002 0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00003 0.00009 0.00006 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00019 -0.00004 -0.00022 -0.00013 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00001 0.00006 -0.00004 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00008 -0.00002 0.00006 -0.00005 -0.00003 -0.00007 0.00018 -0.00011 0.00003 0.00000 -0.00008 0.00001 0.00009 -0.00003 0.00010 -0.00009 0.00006 0.00002 -0.00008 -0.00003 -0.00005 0.00008 0.00084 0.00074 0.00131 0.00121 -0.00006 0.00009 -0.00050 -0.00035 -0.00094 -0.00110 0.00086 0.00014 0.00222 0.00289 0.00007 0.00074 0.00064 -0.00009 0.00172 0.00100 -0.00038 -0.00052 -0.00028 -0.00042 0.00022 0.00030 0.00012 0.00020 0.00023 0.00013 0.00037 0.00026 0.00091 0.00070 0.00077 0.00077 0.00056 0.00063 0.00009 0.00006 0.00001 -0.00002 0.00112 0.00104 0.00098 0.00119 0.00111 0.00106 -0.00003 0.00000 0.00008 0.00011 -0.00013 -0.00017 -0.00011 -0.00014 2.44021 2.70677 2.63389 1.93303 2.65144 2.54004 2.61205 1.91951 1.92116 2.59681 1.96265 1.92193 2.69592 2.69999 2.67918 2.86113 2.67214 2.87071 2.66552 2.07216 2.66826 2.07212 2.07068 2.08554 2.09048 2.08808 2.09613 2.08443 2.08943 2.22503 2.07025 1.97276 2.08532 2.14630 2.03755 2.09933 1.98633 2.14836 2.14849 2.11571 2.05128 2.11510 2.05999 2.12738 2.09547 2.07449 2.10506 2.10360 2.12028 2.07078 2.09196 2.10720 2.07958 2.09631 2.08880 2.09715 2.09720 1.93518 1.93960 1.92856 1.89442 1.90616 1.85787 1.95850 1.93285 1.94352 1.86848 1.86754 1.88936 2.13904 2.21628 1.92777 2.03571 2.17827 2.06920 -1.00633 2.18498 2.33533 -0.75655 0.04613 -3.08186 2.99700 -0.13099 0.00235 3.12959 -3.13852 0.00213 3.13362 -0.00709 -0.00748 3.13499 -0.00640 3.13422 3.13796 -0.00459 -3.12363 -0.01031 -0.03357 3.07975 3.10989 -0.04136 0.01799 -3.13325 0.02324 -3.13766 -3.09061 0.03167 -2.86792 -0.75926 1.29921 0.24484 2.35350 -1.87122 0.00879 3.13558 -3.12316 0.00363 1.21872 -2.97760 -0.87429 -1.93269 0.15417 2.25748 0.00258 3.13530 -3.11946 0.01325 -0.01902 3.13145 3.13751 0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.002952 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.483030e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 6 14 25 14 15 15 26 27 15 28 29 7 8 9 12 10 13 11 16 11 17 18 19 20 21 22 23 24 1.2913 1.4325 1.3938 1.0229 1.4031 1.3441 1.3822 1.0158 1.0166 1.3742 1.0386 1.017 1.4266 1.4287 1.4177 1.514 1.4141 1.5191 1.4105 1.0965 1.412 1.0965 1.0958 1.1036 1.1062 1.105 1.1092 1.103 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 14 15 15 26 15 15 28 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 19 19 20 8 8 8 22 22 23 1 1 2 3 3 4 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 14 25 25 15 26 27 27 28 29 29 7 8 8 9 12 12 10 13 13 11 16 16 11 17 17 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 3 3 4 5 5 127.474 118.6186 113.0435 119.4874 122.9705 116.7438 120.2855 113.8074 123.094 123.0985 121.2216 117.5266 121.1887 118.0266 121.8882 120.0655 118.8593 120.6104 120.528 121.4843 118.6473 119.8593 120.7322 119.1481 120.1143 119.6803 120.1543 120.1634 110.8795 111.1345 110.4882 108.5489 109.2132 106.4483 112.2181 110.7434 111.3506 107.0579 106.9964 108.2579 122.5545 126.9826 110.4579 116.6389 124.8089 118.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 25 25 6 6 25 25 15 15 14 14 26 26 27 27 28 28 29 29 2 2 8 8 2 2 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 16 16 8 8 17 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 7 8 7 8 1 3 1 3 1 2 4 5 3 5 3 5 3 4 3 4 9 12 9 12 10 13 10 13 11 16 11 16 19 20 21 19 20 21 11 17 11 17 22 23 24 22 23 24 10 18 10 18 9 18 9 -57.7062 125.1478 133.7295 -43.4164 2.6462 -176.5831 171.7438 -7.4856 0.1885 179.3754 -179.8731 0.1136 179.416 -0.5716 -0.4329 179.5795 -0.4036 179.5829 179.6933 -0.3203 -178.9488 -0.5607 -1.9075 176.4806 178.1707 -2.3868 1.0238 -179.5338 1.3185 -179.782 -177.1001 1.7994 -164.3716 -43.5425 74.395 13.9843 134.8134 -107.2492 0.4986 179.6518 -178.9443 0.2089 69.7637 -170.6635 -50.1498 -110.8032 8.7695 129.2833 0.1497 179.6391 -178.7366 0.7528 -1.0824 179.4283 179.7726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.13319999999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328203 0.000000 2.296658 2.278109 0.000000 4.105515 4.562242 2.329720 0.000000 2.686260 4.078955 2.407078 2.281564 0.000000 3.038924 1.413877 3.599807 5.811823 5.021056 0.000000 3.169017 2.419868 4.146020 6.128573 4.917771 1.387716 0.000000 4.230591 2.419959 4.692013 6.949732 6.348413 1.387716 2.416073 0.000000 4.430767 3.694685 5.538564 7.494523 6.201984 2.403439 1.394809 2.789836 0.000000 5.242724 3.694716 5.958272 8.179678 7.387950 2.403372 2.789681 1.394847 2.415990 0.000000 5.324735 4.189022 6.311169 8.416703 7.325458 2.775145 2.415825 2.416022 1.394771 1.394918 0.000000 2.691829 2.870681 3.744927 5.342844 3.806147 2.518640 1.494539 3.795109 2.486780 4.283986 3.773973 0.000000 4.859835 2.870739 4.907500 7.136849 6.934378 2.518543 3.795019 1.494469 4.284074 2.486896 3.774196 5.036673 0.000000 1.227637 1.387181 1.379574 3.586525 2.812578 2.521663 3.018951 3.697436 4.394611 4.885606 5.166197 2.791099 4.157922 0.000000 2.752938 3.440334 1.307677 1.374688 1.376953 4.630731 4.881085 5.841728 6.254988 7.030316 7.205849 4.093371 6.182953 2.313992 0.000000 4.964356 4.580931 6.199040 7.980828 6.494203 3.395802 2.164478 3.876570 1.086840 3.394579 2.144727 2.698731 5.370665 5.084101 6.744709 0.000000 6.210990 4.581528 6.854490 9.095305 8.410627 3.396066 3.876357 2.165038 3.394118 1.086792 2.144208 5.370510 2.699883 5.825004 7.984190 4.280001 0.000000 6.326644 5.275088 7.385196 9.462579 8.306023 3.861211 3.400014 3.400214 2.153965 2.154135 1.086066 4.639807 4.640087 6.232099 8.249044 2.465892 2.465136 0.000000 3.716306 3.890464 4.683726 6.030899 4.429335 3.371855 2.121944 4.514311 2.570606 4.741681 3.949398 1.099268 5.857080 3.852287 4.872421 2.353744 5.801917 4.631034 0.000000 2.648135 2.677333 3.021413 4.405787 3.105506 2.779748 2.177603 4.127093 3.333746 4.837795 4.521540 1.092347 5.178434 2.427152 3.255384 3.624822 5.908601 5.442016 1.716134 0.000000 2.253099 3.254770 3.892959 5.435593 3.584933 3.050109 2.155512 4.300897 3.032758 4.800844 4.289271 1.091965 5.483211 2.831938 4.115150 3.143653 5.867630 5.113654 1.736740 1.826381 0.000000 5.171446 2.946862 4.722611 6.791900 6.900432 2.880694 4.175139 2.138648 4.782556 3.164686 4.377738 5.291686 1.094853 4.254669 5.997304 5.850766 3.383876 5.254687 6.087475 5.222792 5.872138 0.000000 5.850767 3.948223 5.997728 8.221798 8.011696 3.425855 4.570243 2.155955 4.786566 2.583097 3.975426 5.920626 1.095685 5.223766 7.275913 5.848097 2.331225 4.646430 6.668587 6.156235 6.355932 1.765987 0.000000 4.452468 2.783669 4.591965 6.833653 6.640367 2.803229 4.124868 2.142892 4.790395 3.244275 4.438837 5.205589 1.095193 3.843259 5.875613 5.858817 3.511189 5.341497 6.145439 5.330817 5.462798 1.787784 1.760115 0.000000 3.142424 1.016571 2.412239 4.586857 4.599730 2.071026 3.263759 2.617878 4.436885 3.985870 4.722624 3.802427 2.557227 2.044602 3.689887 5.383767 4.717827 5.791986 4.769518 3.469237 4.255895 2.324021 3.644905 2.471864 0.000000 4.746775 5.460212 3.250444 1.014084 2.456063 6.650851 6.827388 7.846335 8.164454 9.033818 9.173639 5.880030 8.108317 4.403682 2.091830 8.551855 9.981381 10.196754 6.457246 4.942364 5.904207 7.780236 9.197910 7.807843 5.558765 0.000000 4.668335 4.710627 2.576315 1.014231 3.229969 6.022628 6.522496 7.027433 7.890138 8.312419 8.690811 5.922345 7.024148 3.948236 2.087781 8.469253 9.157104 9.751363 6.652677 4.966820 6.117081 6.556783 8.080838 6.726052 4.511755 1.732914 0.000000 2.105951 3.840807 2.714291 3.233781 1.013808 4.572701 4.296735 5.923663 5.510039 6.854744 6.680000 3.117031 6.661602 2.591570 2.098209 5.737346 7.898502 7.622010 3.743694 2.657277 2.699815 6.772252 7.703956 6.381040 4.549357 3.469857 4.127359 0.000000 3.643759 5.079146 3.301956 2.450492 1.014300 6.000865 5.812176 7.340824 7.048294 8.353682 8.226705 4.592068 7.937290 3.825056 2.090016 7.245521 9.387619 9.179621 5.062401 3.879987 4.341081 7.870468 9.017695 7.645324 5.567784 2.187093 3.464699 1.728386 0.000000 1.3456129 0.3365686 0.2872766 -10.01793 -10.00362 -9.92626 -9.89631 -9.89404 -9.88394 -9.88386 -9.88251 -9.88199 -9.86847 -0.97139 -0.90664 -0.85351 -0.80662 -0.80201 -0.76806 -0.70907 -0.67848 -0.63392 -0.60568 -0.59686 -0.55863 -0.52921 -0.52269 -0.50194 -0.48997 -0.47036 -0.44512 -0.43250 -0.41546 -0.40265 -0.38963 -0.38074 -0.36971 -0.36882 -0.35359 -0.35055 -0.34991 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22.57320 22.61323 22.64306 22.67668 22.72053 22.73365 22.84396 31.42603 31.48412 31.53334 31.56964 41.59354 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71733 -14.01971 -14.01330 -14.00898 -13.96280 -10.01793 -10.00362 -9.92626 -9.89631 -9.89404 -9.88394 -9.88386 -9.88251 -9.88199 -9.86847 -0.97139 -0.90664 -0.85351 -0.80662 -0.80201 -0.76806 -0.70907 -0.67848 -0.63392 -0.60568 -0.59686 -0.55863 -0.52921 -0.52269 -0.50194 -0.48997 -0.47036 -0.44512 -0.43250 -0.41546 -0.40265 -0.38963 -0.38074 -0.36971 -0.36882 -0.35359 -0.35055 -0.34991 -0.34043 -0.31381 -0.30083 -0.29012 -0.28499 -0.25188 -0.24016 -0.22792 -0.20617 -0.20106 -0.18780 -0.17285 -0.03239 -0.01512 0.00039 0.03535 0.05170 0.07427 0.08852 0.09215 0.11159 0.11840 0.12101 0.13108 0.14076 0.14940 0.15848 0.16687 0.17023 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0.000000 4.222601 4.610600 2.320163 0.000000 2.633912 4.197522 2.409098 2.369561 0.000000 2.960958 1.432451 3.687538 6.007226 5.304465 0.000000 3.224522 2.491142 4.498951 6.761038 5.735125 1.426635 0.000000 4.089738 2.446401 4.612424 6.871107 6.340747 1.428727 2.487493 0.000000 4.450686 3.764486 5.871656 8.150090 7.041540 2.438444 1.417733 2.833131 0.000000 5.110364 3.739402 5.960442 8.242102 7.540646 2.447665 2.850174 1.414059 2.440407 0.000000 5.261076 4.257001 6.494042 8.808204 7.846816 2.825465 2.467471 2.456378 1.410541 1.411955 0.000000 3.006607 2.969594 4.364220 6.403007 5.229610 2.570919 1.514026 3.883551 2.540272 4.363043 3.846722 0.000000 4.652127 2.865015 4.560279 6.595689 6.460178 2.561100 3.878102 1.519101 4.352203 2.547454 3.848765 5.130578 0.000000 1.291290 1.393767 1.403086 3.616958 2.820716 2.534532 3.223336 3.618045 4.570777 4.857862 5.247485 3.204519 3.936926 0.000000 2.844864 3.555480 1.344082 1.382246 1.374209 4.873584 5.538996 5.832049 6.912661 7.149352 7.618185 5.185987 5.762935 2.373135 0.000000 5.035778 4.653008 6.626645 8.842930 7.588536 3.430391 2.168639 3.929630 1.096547 3.434255 2.175357 2.724496 5.448719 5.314601 7.580308 0.000000 6.040985 4.614697 6.762076 8.988608 8.391069 3.440500 3.946692 2.170798 3.435810 1.096520 2.179348 5.459412 2.742322 5.744908 7.955751 4.342370 0.000000 6.267442 5.352712 7.585749 9.897598 8.876914 3.921203 3.456584 3.447883 2.177866 2.179236 1.095751 4.717130 4.725372 6.325124 8.695451 2.506943 2.512692 0.000000 4.010122 4.032405 5.427195 7.391233 6.158440 3.466578 2.168233 4.640894 2.639188 4.848953 4.039315 1.103604 5.997679 4.299668 6.194304 2.372310 5.922685 4.717951 0.000000 3.147087 2.761968 3.882279 5.816577 4.980280 2.798274 2.173422 4.166337 3.351961 4.861330 4.546049 1.106221 5.222350 2.996350 4.734005 3.627453 5.935361 5.470962 1.793988 0.000000 2.310954 3.143650 4.102762 5.989516 4.484504 2.984981 2.164344 4.317944 3.185544 4.890211 4.441163 1.104981 5.458214 2.912162 4.695533 3.345559 5.970239 5.308897 1.800427 1.771137 0.000000 5.084754 2.974974 4.503120 6.429028 6.659122 2.966598 4.295163 2.193707 4.885181 3.238083 4.476563 5.414923 1.109216 4.139268 5.766114 5.960303 3.425675 5.359562 6.282026 5.289075 5.852627 0.000000 5.599094 3.948001 5.609708 7.573771 7.425825 3.469078 4.654272 2.170553 4.852981 2.640240 4.047211 6.017910 1.103033 4.981821 6.768987 5.929156 2.374943 4.731265 6.810237 6.202779 6.357533 1.779001 0.000000 4.147132 2.736332 3.975175 5.866158 5.701397 2.822709 4.194436 2.180189 4.861454 3.331929 4.531323 5.284895 1.105681 3.465529 5.048180 5.938861 3.595370 5.450940 6.254325 5.367039 5.398351 1.780420 1.789805 0.000000 3.208352 1.022900 2.319415 4.460980 4.582154 2.121765 3.300743 2.725641 4.485488 4.089009 4.808209 3.807437 2.693068 2.026085 3.661816 5.415393 4.824502 5.886221 4.823629 3.401101 4.086989 2.437916 3.788050 2.615765 0.000000 4.898615 5.561400 3.264478 1.015754 2.616050 6.933512 7.626450 7.816149 9.013028 9.173835 9.709387 7.179651 7.541393 4.474831 2.114359 9.663409 9.923490 10.791932 8.132961 6.617013 6.672687 7.409643 8.497243 6.761030 5.463457 0.000000 4.712918 4.588628 2.459961 1.016634 3.271967 6.019370 6.885408 6.781624 8.266681 8.182300 8.842037 6.635212 6.373328 3.860864 2.051553 9.016925 8.875626 9.937181 7.633180 5.955442 6.380636 6.046948 7.338495 5.718257 4.218226 1.762626 0.000000 1.805515 3.792391 2.565305 3.272154 1.038586 4.693741 4.984342 5.768829 6.224094 6.865379 7.062542 4.490822 6.074845 2.412603 2.029620 6.725323 7.748536 8.058286 5.397379 4.425989 3.648596 6.408136 7.018916 5.370666 4.385719 3.636814 4.072968 0.000000 3.568376 5.213090 3.331225 2.615376 1.017035 6.313931 6.700048 7.340959 7.988074 8.529800 8.816704 6.114202 7.423986 3.837743 2.109278 8.487384 9.370530 9.832210 6.985832 5.864144 5.308527 7.621052 8.366867 6.619804 5.567608 2.451500 3.621360 1.807387 0.000000 1.2859995 0.3141905 0.2696716 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= 175 175 175 175 175 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 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= 7021 NPrTT= 35868 LenC2= 6406 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -682.461101567085 -682.462023070517 -0.000921503432 -682.708933497493 -0.246910426976 -682.754144200665 -0.045210703171 -682.825594491231 -0.071450290566 -682.829670695414 -0.004076204183 -682.830951928407 -0.001281232993 -682.831027494917 -0.000075566510 -682.831030425218 -0.000002930302 -682.831058062821 -0.000027637603 -682.831058235587 -0.000000172766 -682.831058353886 -0.000000118298 -682.831058513275 -0.000000159389 -682.831058523871 -0.000000010596 -682.831058525040 -0.000000001169 -682.831058525047 -0.000000000007 -682.831058525051 -0.000000000005 -682.831058525 17 6.805713982203e+02 -3.567405929152e+03 1.216912354923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53343813e+00 -1.42139707e-01 -1.05264110e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 1 1 1 -0.008582050 -0.044471720 0.055135929 -0.015620736 0.012404948 -0.004847966 0.003689681 0.020081341 -0.018176804 0.012856683 0.011901345 -0.008958484 0.001801375 -0.017150489 -0.000281364 0.025375658 0.006069575 0.012038658 0.009275260 -0.025517603 -0.000664790 -0.022379725 0.019591070 0.001006378 -0.009269276 -0.003681471 0.000434114 -0.007101471 -0.002410681 -0.002326081 -0.012212363 -0.007371654 -0.000056619 -0.008459716 -0.025181263 -0.015608742 0.000535294 0.004614172 0.003388801 0.001558533 0.033608508 -0.027389707 0.017641045 -0.006945672 0.003685095 0.002458917 -0.006177625 -0.000916586 -0.003291072 0.005763423 0.000549801 -0.006194658 -0.002918074 -0.000299274 -0.004932656 -0.005888656 -0.003028089 0.008428381 0.006496746 0.003030331 0.008395651 0.005096435 0.005315202 0.004880886 0.007672994 -0.005252335 -0.004311837 0.000933586 -0.000899582 0.006453142 0.004448295 0.003728446 0.006085434 0.001968683 -0.005968863 0.001375459 -0.000979504 0.000242961 -0.005099583 0.001883605 0.001150224 -0.005644761 0.006743345 0.007163486 0.002288505 -0.000583660 -0.002194140 0.055135929 0.012641364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.866783694391 -682.866794796055 -0.000011101664 -682.866794745821 0.000000050233 -682.866794834601 -0.000000088780 -682.866794844767 -0.000000010166 -682.866794847304 -0.000000002536 -682.866794847427 -0.000000000124 -682.866794847411 0.000000000016 -682.866794847 8 6.795304130497e+02 -3.520351399127e+03 1.194141949119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721129 -14.026012 -14.013194 -14.012763 -13.969505 -10.022083 -10.006890 -9.929929 -9.904708 -9.901700 -9.890415 -9.889316 -9.887622 -9.887119 -9.866970 -0.944205 -0.899097 -0.841466 -0.809071 -0.790908 -0.756494 -0.697872 -0.671697 -0.624924 -0.599973 -0.589199 -0.549271 -0.520564 -0.517029 -0.505120 -0.485333 -0.467141 -0.438030 -0.428957 -0.412932 -0.399513 -0.383923 -0.370560 -0.364264 -0.357221 -0.346905 -0.345632 -0.342857 -0.335576 -0.314742 -0.292151 -0.290100 -0.286975 -0.239431 -0.236330 -0.229920 -0.205343 -0.199121 -0.190780 -0.181087 -0.036965 -0.017553 -0.013634 0.039582 0.057855 0.073640 0.085797 0.099230 0.107413 0.111347 0.120012 0.130104 0.147976 0.153547 0.158170 0.164649 0.165733 0.170147 0.177113 0.184198 0.190863 0.199417 0.202047 0.221466 0.241750 0.249600 0.256354 0.260418 0.266293 0.281688 0.285105 0.288075 0.296402 0.306620 0.319343 0.328153 0.329196 0.343481 0.359028 0.360931 0.375463 0.387083 0.392638 0.402194 0.405005 0.408674 0.412933 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13247 0.85928 0.96167 0.87491 1.28998 1.05670 1.04573 0.46287 0.33773 0.33095 1.15911 0.83115 0.81908 0.75150 0.95878 1.07761 1.08951 0.10782 0.32063 0.35415 1.15957 0.83058 0.86694 0.70569 0.88784 1.04542 1.05254 -0.03345 0.35876 0.37070 1.15905 0.83138 0.82102 0.71894 0.96756 1.09616 1.09508 0.16750 0.38838 0.38191 1.15908 0.83135 0.82349 0.72792 1.01201 1.07686 1.06389 0.23514 0.36740 0.34730 1.17435 0.81390 0.75379 0.40063 0.80895 0.93341 0.83322 -0.00689 -0.03802 0.18486 1.17442 0.81391 0.76000 0.38329 0.90613 0.89850 0.76650 -0.07784 -0.16101 0.16894 1.17440 0.81394 0.75574 0.38507 0.91432 0.88987 0.77574 -0.13284 -0.11839 0.20090 1.17439 0.81407 0.75205 0.54672 0.90277 0.93056 0.78002 0.06931 0.19832 0.24982 1.17439 0.81407 0.75127 0.54765 0.90811 0.92359 0.78376 0.11346 0.15041 0.25662 1.17441 0.81415 0.75466 0.51633 0.92539 0.91236 0.76994 0.14221 -0.01164 0.23844 1.17418 0.81428 0.72151 0.73808 0.91860 0.88803 0.93100 0.20452 0.20052 0.23567 1.17419 0.81431 0.72149 0.73283 0.93635 0.87543 0.91816 0.26983 0.16263 0.23051 1.17453 0.81429 0.79369 0.20238 0.86539 0.81099 0.80548 0.08739 0.13952 0.13841 1.17449 0.81444 0.78771 0.16581 0.89011 0.80646 0.81190 0.02343 0.11435 0.12827 0.51683 0.25411 0.51702 0.25386 0.51655 0.26181 0.51285 0.27537 0.50791 0.26878 0.50130 0.21410 0.50887 0.26834 0.51166 0.25773 0.50694 0.24579 0.49058 0.18872 0.49396 0.19651 0.48586 0.17213 0.45400 0.14391 0.49488 0.20343 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 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 H H H -0.352297 -0.469344 -0.244592 -0.626997 -0.644436 0.141797 0.367165 0.341247 -0.418025 -0.423338 -0.236254 -0.826383 -0.835710 0.167929 0.283024 0.229060 0.229120 0.221635 0.211781 0.223317 0.284596 0.222788 0.230608 0.247271 0.320710 0.309535 0.342009 0.402094 0.301690 0.00000 1.78548228e+00 7.07718667e-01 -3.16873710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5382 1.7988 -0.8054 4.9477 -50.9676 -82.8678 -91.7993 2.5256 0.4862 -1.9022 24.2440 -7.6563 -16.5877 2.5256 0.4862 -1.9022 200.8890 16.8892 15.8903 -7.2349 24.9534 28.2739 14.8964 11.8357 -0.6302 -16.3341 -2610.3654 -1019.2232 -263.9775 0.7951 9.1116 -110.0971 -11.9924 11.1484 -18.1533 -763.3192 -715.5627 -210.5160 -74.1799 -16.8502 -47.5105 0 -682.8667948 8.595E-9 1.702E-5 18.0248243,-5.6922632,-12.3325612,1.8777044,0.3615114,-1.4142482 C01 [X(C10H14N4O1)] 1.7854823 0.7077187 -0.3168737 @ 0.000007745 0.000007464 -0.000004129 -0.000052145 -0.000034950 -0.000022819 -0.000038377 0.000017668 -0.000020970 -0.000022184 0.000009040 0.000038160 -0.000017638 0.000028382 -0.000002730 0.000029979 0.000004769 -0.000018465 0.000011003 0.000027662 0.000000354 -0.000032853 -0.000000267 -0.000005514 -0.000009437 -0.000003343 0.000016584 0.000027210 0.000017909 -0.000003441 0.000003706 -0.000022509 -0.000008338 0.000021139 0.000006662 0.000012781 0.000003166 -0.000001973 -0.000008818 0.000039382 -0.000030764 0.000028472 0.000033162 -0.000047397 -0.000008482 0.000002501 0.000002288 -0.000004049 -0.000005667 -0.000006023 -0.000004864 -0.000001677 0.000005447 -0.000000943 -0.000002160 -0.000003993 -0.000011610 0.000000456 0.000002372 0.000004124 -0.000007480 -0.000004516 -0.000006687 -0.000001099 -0.000002310 -0.000000824 -0.000000163 -0.000000131 -0.000001663 -0.000004144 0.000003994 0.000006762 0.000007394 0.000020751 0.000018472 0.000009394 -0.000013388 -0.000016023 0.000001730 0.000008062 0.000011804 -0.000003360 -0.000000602 -0.000003043 0.000000417 0.000009694 0.000015898 192.13319999999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000171474 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.13319999999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000171474-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 000171474 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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| 0.000188 0.000047 0.025408 0.007665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 963.8122525401 178 416 178 55 55 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 0 192.13319999999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355190 0.000000 2.411622 2.297445 0.000000 4.222601 4.610600 2.320162 0.000000 2.633912 4.197522 2.409098 2.369561 0.000000 2.960958 1.432452 3.687538 6.007226 5.304465 0.000000 3.224522 2.491143 4.498951 6.761038 5.735126 1.426636 0.000000 4.089738 2.446401 4.612424 6.871107 6.340747 1.428727 2.487493 0.000000 4.450686 3.764486 5.871656 8.150089 7.041540 2.438444 1.417733 2.833131 0.000000 5.110364 3.739402 5.960442 8.242101 7.540646 2.447665 2.850174 1.414058 2.440407 0.000000 5.261076 4.257001 6.494041 8.808204 7.846816 2.825465 2.467471 2.456378 1.410541 1.411955 0.000000 3.006606 2.969593 4.364219 6.403006 5.229609 2.570919 1.514026 3.883551 2.540272 4.363043 3.846722 0.000000 4.652127 2.865015 4.560278 6.595689 6.460177 2.561100 3.878102 1.519102 4.352203 2.547455 3.848766 5.130578 0.000000 1.291290 1.393767 1.403086 3.616958 2.820716 2.534532 3.223337 3.618046 4.570777 4.857862 5.247485 3.204518 3.936926 0.000000 2.844863 3.555479 1.344082 1.382246 1.374209 4.873583 5.538996 5.832049 6.912660 7.149351 7.618184 5.185986 5.762935 2.373135 0.000000 5.035778 4.653009 6.626645 8.842930 7.588536 3.430391 2.168639 3.929629 1.096547 3.434255 2.175357 2.724496 5.448720 5.314601 7.580308 0.000000 6.040986 4.614698 6.762076 8.988608 8.391068 3.440500 3.946692 2.170798 3.435811 1.096520 2.179348 5.459412 2.742322 5.744908 7.955750 4.342371 0.000000 6.267441 5.352712 7.585749 9.897598 8.876913 3.921202 3.456584 3.447882 2.177867 2.179236 1.095751 4.717130 4.725373 6.325123 8.695451 2.506943 2.512692 0.000000 4.010121 4.032405 5.427195 7.391232 6.158439 3.466578 2.168233 4.640893 2.639187 4.848953 4.039315 1.103604 5.997679 4.299668 6.194303 2.372310 5.922685 4.717950 0.000000 3.147087 2.761967 3.882279 5.816576 4.980279 2.798274 2.173422 4.166337 3.351960 4.861330 4.546049 1.106221 5.222349 2.996350 4.734004 3.627453 5.935361 5.470962 1.793988 0.000000 2.310953 3.143650 4.102761 5.989515 4.484504 2.984982 2.164344 4.317944 3.185544 4.890211 4.441163 1.104980 5.458214 2.912162 4.695532 3.345560 5.970239 5.308897 1.800426 1.771137 0.000000 5.084754 2.974974 4.503120 6.429027 6.659121 2.966597 4.295163 2.193707 4.885181 3.238083 4.476563 5.414922 1.109216 4.139268 5.766113 5.960303 3.425675 5.359562 6.282026 5.289075 5.852627 0.000000 5.599094 3.948002 5.609708 7.573771 7.425825 3.469078 4.654272 2.170554 4.852981 2.640240 4.047211 6.017910 1.103033 4.981821 6.768987 5.929156 2.374942 4.731264 6.810237 6.202778 6.357533 1.779001 0.000000 4.147132 2.736332 3.975175 5.866158 5.701397 2.822710 4.194437 2.180190 4.861454 3.331929 4.531323 5.284895 1.105680 3.465530 5.048180 5.938861 3.595369 5.450940 6.254325 5.367039 5.398351 1.780420 1.789805 0.000000 3.208351 1.022899 2.319415 4.460979 4.582153 2.121765 3.300744 2.725642 4.485488 4.089009 4.808210 3.807437 2.693069 2.026084 3.661815 5.415393 4.824503 5.886221 4.823628 3.401100 4.086988 2.437916 3.788051 2.615766 0.000000 4.898615 5.561400 3.264478 1.015755 2.616049 6.933512 7.626450 7.816149 9.013028 9.173835 9.709387 7.179650 7.541393 4.474831 2.114360 9.663410 9.923491 10.791931 8.132960 6.617013 6.672686 7.409642 8.497244 6.761031 5.463457 0.000000 4.712918 4.588627 2.459961 1.016634 3.271968 6.019370 6.885408 6.781625 8.266681 8.182300 8.842037 6.635211 6.373328 3.860864 2.051553 9.016925 8.875627 9.937181 7.633180 5.955442 6.380636 6.046947 7.338495 5.718257 4.218225 1.762627 0.000000 1.805515 3.792391 2.565305 3.272153 1.038586 4.693741 4.984342 5.768830 6.224094 6.865379 7.062542 4.490822 6.074845 2.412603 2.029620 6.725324 7.748536 8.058285 5.397379 4.425989 3.648596 6.408135 7.018917 5.370666 4.385718 3.636814 4.072968 0.000000 3.568376 5.213090 3.331225 2.615376 1.017036 6.313932 6.700048 7.340959 7.988074 8.529800 8.816704 6.114201 7.423986 3.837743 2.109278 8.487384 9.370531 9.832210 6.985831 5.864143 5.308526 7.621051 8.366868 6.619805 5.567608 2.451500 3.621360 1.807387 0.000000 C10H14N4O 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 0 192.13319999999993 AuxInfo=1/0/N:12,13,11,9,10,7,8,6,15,14,4,5,2,3,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2,15.1/rA:29O1NN2NNC3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s7;s8;s9s10;s7;s8;s1s2s3;s3s4s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2859995 0.3141905 0.2696716 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= 7021 NPrTT= 35868 LenC2= 6406 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -682.519537263094 -682.483565479543 0.035971783551 -682.723991788514 -0.240426308971 -682.785650637559 -0.061658849045 -682.861023616857 -0.075372979299 -682.865477623338 -0.004454006481 -682.866649677869 -0.001172054531 -682.866743778581 -0.000094100712 -682.866748809837 -0.000005031256 -682.866745977487 0.000002832350 -682.866745865209 0.000000112278 -682.866746238785 -0.000000373576 -682.866746303565 -0.000000064780 -682.866746316401 -0.000000012836 -682.866746317907 -0.000000001506 -682.866746317951 -0.000000000044 -682.866746317971 -0.000000000020 -682.866746318 17 6.795306642335e+02 -3.520351660706e+03 1.194141997614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 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= 7.52D-15 1.11D-09 XBig12= 4.20D+02 1.44D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 7.37D+01 1.75D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.45D-01 4.37D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 6.65D-05 6.51D-04. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.07D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 8.62D-13 8.62D-08. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 5.51D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.378 2.033 140.265 -5.966 -5.793 84.940 371.653 3.295 266.035 -15.131 -27.034 153.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447S 2017-09-24T18:34:13.000+02:00 -18.72114 -14.02601 -14.01320 -14.01276 -13.96950 -10.02209 -10.00689 -9.92992 -9.90471 -9.90169 -9.89041 -9.88931 -9.88762 -9.88711 -9.86697 -0.94421 -0.89910 -0.84147 -0.80907 -0.79091 -0.75648 -0.69787 -0.67170 -0.62492 -0.59997 -0.58920 -0.54927 -0.52056 -0.51703 -0.50512 -0.48533 -0.46714 -0.43803 -0.42896 -0.41293 -0.39951 -0.38392 -0.37056 -0.36426 -0.35722 -0.34690 -0.34563 -0.34286 -0.33558 -0.31474 -0.29215 -0.29010 -0.28697 -0.23943 -0.23633 -0.22992 -0.20534 -0.19912 -0.19079 -0.18109 -0.03697 -0.01755 -0.01364 0.03958 0.05785 0.07364 0.08579 0.09923 0.10742 0.11136 0.12001 0.13011 0.14798 0.15355 0.15817 0.16465 0.16573 0.17015 0.17712 0.18420 0.19086 0.19942 0.20205 0.22146 0.24175 0.24959 0.25636 0.26042 0.26630 0.28165 0.28511 0.28809 0.29640 0.30662 0.31931 0.32815 0.32920 0.34346 0.35904 0.36094 0.37548 0.38709 0.39266 0.40219 0.40501 0.40870 0.41297 0.41982 0.42624 0.43189 0.44027 0.44531 0.45366 0.46368 0.46480 0.47911 0.48723 0.49788 0.51917 0.53571 0.54347 0.55921 0.58391 0.59564 0.63021 0.64213 0.64344 0.67984 0.69061 0.69696 0.70163 0.71340 0.75468 0.77099 0.79083 0.80681 0.82882 0.84507 0.87013 0.89210 0.90631 0.92361 0.94838 0.95581 0.97307 0.98787 1.00411 1.01992 1.05322 1.07899 1.08638 1.10623 1.10877 1.14231 1.15945 1.17717 1.18239 1.20313 1.22589 1.26870 1.27312 1.30665 1.34632 1.39690 1.42407 1.45398 1.50887 1.71310 22.31431 22.40685 22.43898 22.56946 22.60876 22.63645 22.66095 22.69972 22.70921 22.80987 31.42476 31.48161 31.52568 31.55152 41.57479 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 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 H H H -0.352267 -0.469362 -0.244547 -0.627018 -0.644480 0.141822 0.367261 0.341316 -0.418019 -0.423386 -0.236287 -0.826356 -0.835740 0.167898 0.283020 0.229060 0.229122 0.221632 0.211768 0.223297 0.284563 0.222791 0.230609 0.247267 0.320702 0.309528 0.341999 0.402106 0.301702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N N C C C C C C C C C C -0.352267 -0.148660 -0.244547 0.024509 0.059329 0.141822 0.367261 0.341316 -0.188960 -0.194264 -0.014655 -0.106728 -0.135074 0.167898 0.283020 0.00000 1.84112160e+00 5.51089602e-01 -3.10119109e-01 2.26378394e+02 2.03331143e+00 1.40264590e+02 -5.96602447e+00 -5.79339796e+00 8.49395992e+01 -10.6040 -4.6609 -0.0004 0.0004 0.0007 4.6815 41.7853 53.0868 67.7517 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 41.6728 53.0305 67.7462 111.1282 137.8317 150.9085 168.8322 172.3805 216.7333 236.2785 245.9887 253.9376 320.6968 324.8192 345.1951 421.1862 457.8022 468.3229 474.8871 515.6093 517.1873 527.4651 546.4731 550.9384 617.6143 689.4465 692.5456 717.3428 735.2190 773.4070 778.4708 836.1102 854.6816 895.1020 897.1135 933.9103 970.8497 987.0200 995.1627 1038.8985 1043.6519 1048.3943 1053.3210 1094.5081 1122.5638 1175.5861 1230.2916 1257.4849 1276.9763 1287.2799 1369.8367 1396.0267 1398.0942 1426.0873 1438.4914 1452.5176 1456.8148 1468.6458 1474.2783 1486.5293 1491.0442 1531.1608 1562.5361 1601.2526 1602.5065 1606.4492 1653.8593 2961.5647 2977.6807 3040.6887 3060.0982 3084.8717 3087.7288 3117.9390 3127.9173 3154.0990 3242.1677 3529.5219 3558.5271 3625.9126 3713.9711 4.9290 4.2350 4.0838 4.5057 3.5373 1.0938 1.4648 2.4864 3.4653 3.1164 1.4279 2.2095 3.1476 3.6073 4.4010 4.1636 1.2185 3.0412 3.3863 3.5502 3.7788 1.1420 4.0109 3.7869 1.2973 6.6573 4.9159 4.7146 5.4752 1.9797 2.0642 4.7457 1.1324 5.0039 1.3146 2.8395 1.3407 1.5978 2.5214 1.7319 1.6183 1.7568 1.5846 1.7340 1.8904 1.1616 3.0018 1.8631 2.2478 3.3769 6.6042 1.2632 1.2748 2.5133 1.8064 1.6540 1.2909 1.0755 1.7838 1.3018 1.4546 2.6230 3.9657 2.8377 2.0196 5.7130 1.9922 1.0420 1.0361 1.0918 1.0968 1.1001 1.0985 1.0854 1.0918 1.0994 1.0646 1.0751 1.0451 1.0885 1.1052 0.0050 0.0070 0.0110 0.0328 0.0396 0.0147 0.0246 0.0435 0.0959 0.1025 0.0509 0.0839 0.1907 0.2242 0.3090 0.4352 0.1505 0.3930 0.4499 0.5561 0.5955 0.1872 0.7057 0.6772 0.2916 1.8645 1.3891 1.4294 1.7437 0.6977 0.7370 1.9547 0.4874 2.3621 0.6233 1.4592 0.7445 0.9171 1.4713 1.1013 1.0385 1.1377 1.0358 1.2239 1.4035 0.9459 2.6770 1.7358 2.1596 3.2969 7.3014 1.4505 1.4681 3.0115 2.2023 2.0561 1.6141 1.3668 2.2843 1.6949 1.9054 3.6232 5.7046 4.2868 3.0557 8.6866 3.2105 5.3845 5.4124 5.9476 6.0511 6.1680 6.1708 6.2169 6.2938 6.4442 6.5933 7.8913 7.7976 8.4319 8.9819 5.3825 0.5286 0.8726 3.0660 7.2418 1.2314 0.1555 2.4506 3.8649 1.9977 20.5397 7.8829 0.2892 9.0234 12.5341 3.1979 422.6424 2.8052 3.0952 0.4398 1.2907 0.5631 7.6541 2.7954 110.7279 2.0331 9.9990 12.9876 23.1426 46.9566 14.8062 11.7042 162.7457 12.0738 0.1311 7.9472 0.3028 4.6932 18.2460 3.3620 6.7135 14.5540 11.0026 17.7558 18.2307 2.7551 63.5799 3.5091 118.5353 143.9459 83.4625 51.2849 10.4211 211.7494 18.6765 87.2232 6.6816 11.4434 628.9281 34.1129 258.1579 217.4904 305.2790 71.6349 77.3569 7.8625 716.7771 35.5604 28.1038 21.1315 11.4080 22.6804 23.3133 0.3505 29.8788 40.6437 225.1198 23.7440 73.0607 51.3814 35.7820 8 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 1 1 1 0.00 -0.13 -0.15 0.00 -0.12 -0.13 -0.01 -0.02 -0.04 -0.02 0.18 0.16 -0.02 0.12 0.10 0.00 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