Gaussian 09 GINC-KIMIK2028 CBGUSER 000250893 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.1511999999999 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18288.inp" -scrdir="/scratch/" chk=000250893.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 000250893 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 16 6 12 13 3 15 16 14 5 15 16 7 8 10 17 11 18 10 11 14 19 20 21 22 23 24 25 26 27 28 29 1.4107 1.4865 1.4865 1.371 1.4248 1.4216 1.309 1.3503 1.353 1.3543 1.4211 1.4187 1.3865 1.0878 1.3879 1.088 1.4099 1.409 1.465 1.0913 1.0943 1.105 1.1031 1.102 1.103 1.1052 1.102 1.1033 1.075 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 3 3 15 2 5 4 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 1 21 21 22 1 1 1 24 24 25 3 3 9 2 2 4 2 2 5 1 1 1 2 2 2 3 4 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 16 16 16 12 13 13 15 16 16 14 15 16 7 8 8 10 17 17 11 18 18 11 14 14 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 4 28 28 5 29 29 118.0018 117.9741 112.5044 133.1891 121.8212 104.9897 120.7007 109.5446 109.64 120.5761 120.7693 118.3867 120.4637 120.2485 119.2823 120.5367 120.3807 119.0779 118.6398 118.9663 122.3938 121.0141 119.16 119.8256 120.9537 119.6054 119.4406 109.8679 109.6156 113.3511 106.7499 108.5705 108.4622 109.6501 109.8102 113.3736 106.7489 108.4871 108.5463 119.4068 125.3875 115.2056 107.925 125.2061 126.8689 107.9007 123.9534 128.1459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 16 3 3 16 16 3 3 15 15 2 2 15 5 5 4 4 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 11 11 14 14 10 10 14 14 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 3 3 15 15 15 15 16 16 16 16 14 14 5 15 15 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 7 8 7 8 21 22 23 21 22 23 24 25 26 24 25 26 14 14 4 28 4 28 5 29 5 29 9 27 16 2 28 2 29 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 3 27 3 27 23.2869 -162.7553 163.9365 -22.1057 -53.7483 -170.7552 67.9095 163.5622 46.5553 -74.7799 171.0582 54.0659 -67.5342 -46.2411 -163.2334 75.1665 0.1329 -179.8232 -179.9523 0.0862 0.0091 -179.9524 179.9556 -0.0546 -0.0113 179.9785 -179.979 0.0426 -0.0038 -0.0036 179.957 0.0096 -179.9797 173.2936 -5.8491 -0.8057 -179.9484 -173.3135 5.8966 0.774 179.9841 0.5529 -179.6455 179.7038 -0.4946 -0.4888 179.6951 -179.7091 0.4748 -0.2444 179.9553 179.7493 -0.0509 0.2116 -179.972 -179.7819 0.0345 -178.3755 1.605 1.6179 -178.4016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7503 NPrTT= 38601 LenC2= 6409 LenP2D= 21229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.35D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00538 0.00783 0.01227 0.01432 0.01581 0.01647 0.01674 0.01685 0.01745 0.01761 0.01834 0.01921 0.02001 0.02016 0.02070 0.02087 0.02136 0.02145 0.02893 0.04882 0.05418 0.06998 0.07020 0.07143 0.07279 0.14857 0.15734 0.15969 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16037 0.16091 0.16132 0.16253 0.20626 0.22007 0.22257 0.22803 0.23169 0.24101 0.24743 0.24994 0.25023 0.25717 0.27215 0.31280 0.32560 0.33033 0.33329 0.33349 0.33391 0.33458 0.33612 0.33720 0.34302 0.34350 0.34704 0.34875 0.35425 0.36106 0.36723 0.36838 0.38223 0.40140 0.40929 0.41198 0.42364 0.43112 0.44672 0.45372 0.46787 0.50173 0.51237 0.52931 0.54091 0.64757 RFO step: Lambda=-1.23255550D-06. 1 2 0.00098741 0.00000084 0.00000212 0.00000197 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 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 D61 2.63079 2.77884 2.77987 2.66169 2.65131 2.63708 2.50019 2.72309 2.54701 2.54156 2.71091 2.71826 2.64878 2.06533 2.64172 2.06604 2.69059 2.69651 2.75205 2.07443 2.06882 2.09442 2.08009 2.09462 2.08023 2.09392 2.09440 2.08864 2.05084 2.05111 2.09611 2.09927 2.08781 2.33783 2.11076 1.83460 2.05313 1.87050 1.85954 2.11640 2.11353 2.05326 2.10568 2.10169 2.07582 2.11230 2.09675 2.07413 2.05639 2.08951 2.13728 2.12266 2.07632 2.08420 2.11607 2.09991 2.06720 1.94932 1.91019 1.94877 1.88347 1.88619 1.88357 1.90913 1.94926 1.95057 1.88302 1.88302 1.88645 2.11379 2.14459 2.02481 1.92321 2.18755 2.17243 1.93692 2.13599 2.21028 0.00463 -3.13631 -3.13927 0.00298 -1.06266 3.13594 1.05158 2.08123 -0.00335 -2.08772 3.13431 1.05103 -1.06477 -0.00958 -2.09286 2.07452 -0.00087 3.13994 3.14046 -0.00005 -0.00044 -3.14095 3.14012 0.00080 -0.00206 -3.14138 3.14123 -0.00013 -0.00375 0.00256 -3.14010 0.00358 -3.14041 3.14121 0.00037 -0.00101 3.14133 -3.14140 0.00052 0.00083 -3.14044 0.00045 -3.14119 3.14130 -0.00035 -0.00007 3.14146 3.14120 -0.00045 0.00032 -3.14122 -3.14096 0.00068 -0.00052 3.14114 3.14076 -0.00077 -3.14002 0.00136 0.00189 -3.13991 0.00014 -0.00005 0.00001 0.00018 -0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00003 0.00010 -0.00006 0.00001 -0.00008 -0.00005 -0.00006 -0.00002 -0.00007 0.00000 0.00001 0.00005 0.00001 -0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00007 0.00020 -0.00013 0.00000 -0.00006 0.00007 -0.00021 -0.00002 0.00007 -0.00012 0.00019 -0.00007 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00002 0.00005 -0.00002 -0.00009 0.00007 0.00003 0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00002 0.00003 -0.00004 0.00010 -0.00003 0.00012 -0.00001 0.00003 0.00000 0.00023 -0.00016 -0.00009 -0.00022 -0.00008 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00047 0.00000 0.00001 -0.00029 0.00009 0.00007 -0.00014 0.00008 -0.00009 -0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 -0.00005 -0.00006 -0.00012 0.00013 -0.00001 -0.00002 -0.00008 0.00007 0.00002 0.00007 -0.00006 -0.00001 0.00003 0.00000 0.00000 0.00018 0.00037 -0.00059 -0.00007 0.00010 -0.00003 -0.00011 -0.00010 0.00012 -0.00009 0.00017 -0.00008 0.00005 -0.00003 -0.00002 0.00003 0.00004 -0.00007 0.00003 -0.00008 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00008 -0.00014 0.00014 -0.00013 0.00011 0.00009 -0.00014 -0.00001 0.00010 -0.00008 -0.00001 0.00013 -0.00003 0.00008 -0.00005 0.00008 -0.00019 0.00011 -0.00007 -0.00002 0.00009 0.00129 0.00128 -0.00192 -0.00192 0.00194 0.00224 0.00212 0.00512 0.00542 0.00530 -0.00140 -0.00121 -0.00144 -0.00459 -0.00440 -0.00463 0.00007 0.00070 0.00037 -0.00025 -0.00019 -0.00081 0.00160 -0.00054 0.00208 -0.00006 0.00088 -0.00016 0.00282 -0.00159 -0.00098 -0.00303 -0.00077 -0.00050 -0.00072 -0.00049 -0.00071 0.00052 0.00062 0.00052 0.00061 0.00014 0.00007 0.00035 0.00028 -0.00018 -0.00007 -0.00027 -0.00016 0.00020 0.00027 0.00018 0.00025 -0.00018 -0.00029 -0.00016 -0.00027 -0.00057 0.00040 -0.00060 0.00038 -0.00060 -0.00005 0.00003 0.00078 -0.00019 -0.00014 0.00025 -0.00020 0.00019 0.00019 -0.00004 0.00018 -0.00004 0.00006 -0.00016 0.00000 0.00001 0.00019 -0.00037 0.00002 0.00005 0.00017 -0.00008 -0.00009 -0.00009 0.00009 0.00001 -0.00007 -0.00003 -0.00001 -0.00042 -0.00008 0.00051 0.00012 -0.00036 0.00024 -0.00033 0.00012 -0.00003 -0.00013 0.00019 -0.00006 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00009 0.00017 -0.00008 0.00006 -0.00009 0.00004 0.00003 0.00003 -0.00006 0.00000 0.00025 -0.00036 0.00032 -0.00011 -0.00008 0.00013 -0.00009 -0.00012 0.00001 0.00018 -0.00010 -0.00011 -0.00008 0.00019 -0.00020 0.00053 -0.00032 -0.00012 0.00025 -0.00013 -0.00019 -0.00120 0.00404 0.00302 -0.00171 -0.00228 -0.00212 -0.00591 -0.00648 -0.00631 0.00040 0.00036 0.00064 0.00461 0.00457 0.00484 -0.00020 -0.00021 0.00053 -0.00026 0.00055 -0.00025 0.00043 -0.00025 0.00042 -0.00026 -0.00106 0.00019 0.00146 -0.00123 -0.00045 -0.00115 -0.00043 0.00003 0.00054 0.00101 0.00152 -0.00008 -0.00008 -0.00106 -0.00105 -0.00029 -0.00010 -0.00079 -0.00060 0.00039 0.00022 0.00038 0.00021 -0.00041 -0.00060 -0.00030 -0.00049 0.00036 0.00053 0.00025 0.00042 0.00067 -0.00050 0.00078 -0.00039 -0.00013 -0.00005 0.00005 0.00049 -0.00010 -0.00007 0.00012 -0.00012 0.00010 0.00012 -0.00005 0.00016 -0.00007 0.00003 -0.00013 -0.00005 -0.00005 0.00007 -0.00023 0.00001 0.00004 0.00009 -0.00001 -0.00007 -0.00002 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00023 0.00030 -0.00007 0.00005 -0.00026 0.00021 -0.00044 0.00002 0.00009 -0.00022 0.00036 -0.00014 0.00009 -0.00003 -0.00006 0.00006 0.00005 -0.00011 -0.00006 0.00010 -0.00003 0.00003 -0.00007 0.00003 0.00002 0.00001 -0.00003 -0.00009 0.00011 -0.00022 0.00019 0.00000 0.00001 -0.00001 -0.00009 -0.00002 -0.00007 0.00017 0.00003 -0.00014 0.00000 0.00014 -0.00013 0.00034 -0.00021 -0.00019 0.00023 -0.00004 0.00110 0.00007 0.00212 0.00110 0.00022 -0.00004 0.00001 -0.00080 -0.00106 -0.00101 -0.00100 -0.00085 -0.00080 0.00002 0.00017 0.00022 -0.00013 0.00049 0.00090 -0.00051 0.00035 -0.00106 0.00203 -0.00079 0.00250 -0.00032 -0.00017 0.00003 0.00428 -0.00282 -0.00142 -0.00418 -0.00121 -0.00048 -0.00018 0.00051 0.00081 0.00044 0.00054 -0.00055 -0.00045 -0.00015 -0.00003 -0.00044 -0.00032 0.00021 0.00015 0.00011 0.00005 -0.00020 -0.00032 -0.00012 -0.00024 0.00017 0.00023 0.00009 0.00015 0.00009 -0.00010 0.00018 -0.00001 2.63066 2.77879 2.77991 2.66218 2.65121 2.63701 2.50031 2.72297 2.54711 2.54167 2.71086 2.71842 2.64871 2.06536 2.64160 2.06599 2.69054 2.69658 2.75181 2.07443 2.06885 2.09451 2.08008 2.09454 2.08021 2.09395 2.09439 2.08860 2.05081 2.05110 2.09588 2.09957 2.08774 2.33788 2.11050 1.83481 2.05269 1.87053 1.85963 2.11617 2.11389 2.05312 2.10577 2.10166 2.07575 2.11236 2.09680 2.07402 2.05633 2.08961 2.13725 2.12270 2.07625 2.08424 2.11609 2.09992 2.06717 1.94923 1.91030 1.94856 1.88367 1.88619 1.88359 1.90912 1.94916 1.95055 1.88295 1.88319 1.88647 2.11365 2.14459 2.02495 1.92308 2.18789 2.17222 1.93673 2.13622 2.21023 0.00573 -3.13623 -3.13715 0.00408 -1.06244 3.13591 1.05159 2.08043 -0.00441 -2.08873 3.13331 1.05018 -1.06557 -0.00956 -2.09269 2.07474 -0.00100 3.14043 3.14136 -0.00057 -0.00009 3.14117 -3.14103 0.00001 0.00044 3.14149 3.14106 -0.00011 0.00053 -0.00027 -3.14153 -0.00060 3.14157 3.14073 0.00019 -0.00050 -3.14104 -3.14095 0.00106 0.00028 -3.14089 0.00031 -3.14122 3.14086 -0.00067 0.00014 -3.14158 3.14131 -0.00040 0.00012 -3.14154 -3.14108 0.00044 -0.00034 3.14137 3.14085 -0.00062 -3.13993 0.00127 0.00207 -3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000060 0.003387 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.030683e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 15 16 6 12 13 3 15 16 14 5 15 16 7 8 10 17 11 18 10 11 14 19 20 21 22 23 24 25 26 27 28 29 1.3922 1.4705 1.471 1.4085 1.403 1.3955 1.323 1.441 1.3478 1.3449 1.4346 1.4384 1.4017 1.0929 1.3979 1.0933 1.4238 1.4269 1.4563 1.0977 1.0948 1.1083 1.1007 1.1084 1.1008 1.1081 1.1083 1.1053 1.0853 1.0854 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 12 3 3 15 2 5 4 1 1 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 1 1 1 21 21 22 1 1 1 24 24 25 3 3 9 2 2 4 2 2 5 1 1 1 2 2 2 3 4 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 16 16 16 12 13 13 15 16 16 14 15 16 7 8 8 10 17 17 11 18 18 11 14 14 9 19 19 9 20 20 21 22 23 22 23 23 24 25 26 25 26 26 9 27 27 4 28 28 5 29 29 120.098 120.2792 119.6226 133.9478 120.9375 105.1147 117.6357 107.172 106.5439 121.2606 121.0965 117.6429 120.6463 120.4181 118.9355 121.0261 120.1348 118.8391 117.8227 119.72 122.4572 121.6197 118.9643 119.416 121.2421 120.316 118.4419 111.6875 109.4459 111.6565 107.9151 108.0707 107.9209 109.385 111.6843 111.7594 107.8889 107.8891 108.0854 121.1111 122.8761 116.0128 110.1916 125.3373 124.4711 110.9774 122.3831 126.6394 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 D60 12 12 13 13 6 6 6 13 13 13 6 6 6 12 12 12 15 16 3 3 16 16 3 3 15 15 2 2 15 5 5 4 4 1 1 8 8 1 1 7 7 6 6 17 17 6 6 18 18 11 11 14 14 10 10 14 14 10 10 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 3 3 15 15 15 15 16 16 16 16 14 14 5 15 15 16 16 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 7 8 7 8 21 22 23 21 22 23 24 25 26 24 25 26 14 14 4 28 4 28 5 29 5 29 9 27 16 2 28 2 29 10 17 10 17 11 18 11 18 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 3 27 3 0.2654 -179.6971 -179.8669 0.1706 -60.886 179.6764 60.2511 119.2455 -0.1922 -119.6175 179.5825 60.2194 -61.0069 -0.5491 -119.9123 118.8614 -0.0499 179.9053 179.935 -0.0031 -0.0252 180.0368 -180.0843 0.0458 -0.1178 180.0124 179.9794 -0.0077 -0.2151 0.1466 -179.9147 0.205 180.068 179.9781 0.0215 -0.0582 -180.0148 -179.9887 0.0299 0.0474 -179.9339 0.0259 -179.9771 179.9832 -0.0198 -0.0039 -180.0076 179.9777 -0.026 0.0186 -179.9784 -179.9638 0.0392 -0.0295 179.9741 179.9523 -0.044 -179.9099 0.078 0.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1511999999999 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.824620 0.000000 6.471265 1.371001 0.000000 9.963521 2.246602 3.599407 0.000000 10.010822 2.244740 3.546602 1.350276 0.000000 1.410683 6.434446 5.089652 8.560968 8.635259 0.000000 2.459455 6.065487 4.828275 8.019875 8.310089 1.421062 0.000000 2.459804 5.620803 4.250175 7.839275 7.722541 1.418748 2.439113 0.000000 4.239831 3.670295 2.396435 5.737458 5.907841 2.833541 2.434123 2.433793 0.000000 3.723079 4.806029 3.663540 6.674301 7.043441 2.437166 1.386529 2.799078 1.409945 0.000000 3.724779 4.233408 2.863204 6.456199 6.342741 2.437235 2.800119 1.387915 1.409018 2.424392 0.000000 1.486469 8.795137 7.484125 10.838327 11.023146 2.483674 2.878650 3.781314 5.131180 4.262141 4.914648 0.000000 1.486475 8.490750 7.120299 10.703752 10.581550 2.483319 3.784274 2.876496 5.131426 4.915475 4.261974 2.471976 0.000000 5.703749 2.329303 1.309002 4.289747 4.568277 4.298106 3.759222 3.787688 1.464997 2.476862 2.518589 6.552496 6.569372 0.000000 8.718105 1.424828 2.565869 1.352954 2.208177 7.312949 6.701298 6.694211 4.479426 5.343107 5.333005 9.539849 9.534959 3.015729 0.000000 8.808052 1.421637 2.440504 2.210602 1.354332 7.457452 7.268524 6.463233 4.835744 6.084172 5.100277 9.887424 9.303833 3.636372 2.258097 0.000000 2.702853 6.945749 5.774161 8.784911 9.183748 2.181781 1.087804 3.431477 3.413174 2.140376 3.887841 2.534842 4.142964 4.616840 7.442378 8.208030 0.000000 2.706752 6.241654 4.896149 8.487086 8.217142 2.181234 3.432850 1.087962 3.411594 3.886927 2.139553 4.141851 2.533140 4.656287 7.428641 6.902334 4.344308 0.000000 4.596969 4.906271 3.985908 6.500304 7.071414 3.421446 2.141982 3.890415 2.170159 1.091344 3.416739 4.887538 5.880555 2.683216 5.147464 6.281645 2.450363 4.978270 0.000000 4.605636 3.844803 2.556253 6.087326 5.761007 3.426804 3.894430 2.150466 2.167631 3.417092 1.094316 5.885034 4.894312 2.746474 5.121596 4.445897 4.982136 2.457295 4.323166 0.000000 2.132396 8.672217 7.418703 10.612603 10.916050 2.733632 2.618534 4.137678 5.024650 3.946687 5.078394 1.105015 3.407814 6.367353 9.283870 9.854492 1.942812 4.698432 4.380535 6.120796 0.000000 2.127751 9.794587 8.467549 11.863834 12.013530 3.395835 3.923780 4.581379 6.137296 5.309766 5.811083 1.103091 2.624367 7.574113 10.572917 10.851655 3.547416 4.751281 5.933818 6.725738 1.772130 0.000000 2.173107 8.917620 7.632777 10.924957 11.129214 2.883093 3.143182 4.109538 5.321663 4.438464 5.165011 1.101953 2.896722 6.695586 9.631660 10.014887 2.769223 4.491367 5.000771 6.125090 1.791911 1.789130 0.000000 2.128097 9.543293 8.172408 11.751072 11.640555 3.396128 4.582247 3.925334 6.138377 5.810585 5.312604 2.622737 1.102962 7.588625 10.569888 10.363101 4.748310 3.552633 6.718357 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0.000000 8.707937 2.213627 2.760569 3.259109 2.192051 7.420965 7.438543 6.281554 5.030946 6.380447 4.992003 9.888120 9.038595 4.063455 3.299543 1.079368 8.443509 6.556544 6.745037 4.156339 9.962157 10.802965 10.033572 10.090283 8.482845 9.037500 4.724752 4.307991 0.000000 2.3421836 0.1720318 0.1607626 -9.96250 -9.96035 -9.95946 -9.95850 -9.94284 -9.94235 -9.92123 -9.92057 -9.91470 -9.91363 -9.91340 -1.00106 -0.92973 -0.88445 -0.80553 -0.77978 -0.73629 -0.70628 -0.69921 -0.66950 -0.64473 -0.60431 -0.57044 -0.56441 -0.54741 -0.52924 -0.50588 -0.48819 -0.45028 -0.43724 -0.43278 -0.43185 -0.42639 -0.41901 -0.41380 -0.39750 -0.38917 -0.37594 -0.36904 -0.35934 -0.35345 -0.34455 -0.33294 -0.31013 -0.28584 -0.26624 -0.24414 -0.24360 -0.23900 -0.23284 -0.18409 -0.18343 -0.09639 -0.04839 -0.02888 -0.00304 0.01055 0.05575 0.06329 0.06764 0.07835 0.08869 0.09624 0.10334 0.11198 0.11507 0.11909 0.12822 0.13593 0.14655 0.15010 0.15276 0.16525 0.17158 0.17742 0.19526 0.20263 0.20605 0.21745 0.22822 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0 0 202.1511999999999 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.900664 0.000000 6.528658 1.408506 0.000000 10.006359 2.256205 3.645870 0.000000 10.110947 2.258324 3.582805 1.440997 0.000000 1.392155 6.521458 5.161442 8.615072 8.743634 0.000000 2.463488 6.114131 4.885715 8.016497 8.372364 1.434553 0.000000 2.464905 5.710681 4.303554 7.917658 7.838434 1.438443 2.458016 0.000000 4.271618 3.697302 2.421249 5.738239 5.949524 2.879467 2.466677 2.461615 0.000000 3.739766 4.826302 3.702968 6.643558 7.074909 2.464256 1.401672 2.817246 1.423799 0.000000 3.741015 4.314488 2.906601 6.530570 6.444626 2.469061 2.825496 1.397940 1.426929 2.441277 0.000000 1.470500 8.867407 7.553876 10.856980 11.116430 2.480665 2.874391 3.810660 5.170328 4.276048 4.949542 0.000000 1.471043 8.586811 7.180318 10.783966 10.708439 2.483394 3.810233 2.877066 5.169548 4.947318 4.274935 2.542594 0.000000 5.727610 2.337331 1.323046 4.287852 4.591593 4.335470 3.787033 3.805479 1.456320 2.490784 2.527343 6.584474 6.597412 0.000000 8.727266 1.403013 2.587518 1.347818 2.244978 7.335245 6.683716 6.726812 4.456568 5.303803 5.363828 9.534994 9.568489 3.000270 0.000000 8.907842 1.395482 2.439722 2.233616 1.344935 7.562496 7.321993 6.578154 4.860238 6.099632 5.196372 9.982212 9.433510 3.621866 2.221904 0.000000 2.721622 6.980724 5.829879 8.752409 9.228258 2.200014 1.092925 3.458973 3.445307 2.154422 3.918219 2.527422 4.187075 4.644806 7.405861 8.245275 0.000000 2.717549 6.348212 4.950483 8.596207 8.356894 2.200792 3.456883 1.093303 3.441900 3.910404 2.150343 4.182447 2.524157 4.675853 7.480319 7.045906 4.378484 0.000000 4.619308 4.900377 4.022045 6.424704 7.070642 3.451956 2.158694 3.914974 2.183465 1.097738 3.439728 4.899673 5.920938 2.702608 5.080724 6.261580 2.462055 5.008142 0.000000 4.629242 3.939755 2.586306 6.195746 5.882395 3.462527 3.920195 2.167436 2.173168 3.429818 1.094770 5.928937 4.912415 2.742843 5.172006 4.568020 5.012823 2.477935 4.340344 0.000000 2.143667 8.869972 7.608632 10.776649 11.118545 2.819833 2.867870 4.181338 5.217921 4.198234 5.178812 1.108322 3.283314 6.568354 9.446046 10.034955 2.326581 4.676131 4.683499 6.194709 0.000000 2.109913 9.873442 8.534085 11.902402 12.111269 3.384523 3.958923 4.574765 6.185435 5.359271 5.824986 1.100737 2.575356 7.618785 10.589172 10.945274 3.615049 4.729882 6.000403 6.737844 1.786209 0.000000 2.143363 8.861709 7.600372 10.768843 11.109870 2.815157 2.862517 4.175150 5.210556 4.191756 5.171469 1.108424 3.285329 6.560880 9.438196 10.026538 2.323793 4.670423 4.677549 6.187059 1.794188 1.786358 0.000000 2.109672 9.663118 8.259153 11.846440 11.798946 3.385807 4.573122 3.961392 6.184620 5.823046 5.358327 2.574490 1.100811 7.627919 10.614260 10.529273 4.733485 3.612164 6.727824 6.013200 3.342171 2.131143 3.351081 0.000000 2.143897 8.443096 7.044791 10.659006 10.500709 2.818634 4.176074 2.864582 5.209161 5.169064 4.188970 3.287093 1.108054 6.579483 9.487556 9.207561 4.676439 2.319758 6.181316 4.689744 3.761720 3.352960 4.167357 1.785754 0.000000 2.145018 8.454338 7.055738 10.670770 10.512015 2.825161 4.182272 2.873852 5.219183 5.177350 4.199246 3.281684 1.108308 6.590309 9.498860 9.219031 4.680657 2.328096 6.189227 4.700268 4.163819 3.341351 3.757187 1.785963 1.794044 0.000000 6.274590 2.596085 2.135324 4.044934 4.689644 4.906526 4.058177 4.641717 2.180445 2.658075 3.486440 6.931650 7.302555 1.105262 2.697222 3.989603 4.716895 5.598056 2.397408 3.830811 6.811478 8.009195 6.804822 8.280601 7.354785 7.365643 0.000000 8.515905 2.215305 3.010977 2.156428 3.295409 7.139157 6.300778 6.739332 4.325445 4.899106 5.453924 9.175143 9.494168 2.936832 1.085258 3.273865 6.896497 7.604192 4.472301 5.479096 9.019413 10.256552 9.012093 10.496880 9.487158 9.498189 2.250803 0.000000 8.818389 2.178967 2.716600 3.293503 2.174693 7.532184 7.498456 6.398125 5.047706 6.397365 5.079609 10.001171 9.178564 4.027522 3.262785 1.085401 8.492186 6.704646 6.729774 4.267763 10.123954 10.903737 10.115370 10.279281 8.888190 8.899382 4.627783 4.277709 0.000000 2.3340677 0.1695400 0.1583805 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= 179 179 179 179 179 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 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= 7503 NPrTT= 38601 LenC2= 6397 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.491237427806 -699.558348468337 -0.067111040531 -699.605561019493 -0.047212551157 -699.224121187698 0.381439831795 -699.673275685935 -0.449154498237 -699.702169601548 -0.028893915613 -699.706443005586 -0.004273404038 -699.706751314045 -0.000308308458 -699.706756248969 -0.000004934925 -699.706758055066 -0.000001806096 -699.706785189470 -0.000027134404 -699.706785294938 -0.000000105469 -699.706785318430 -0.000000023492 -699.706785417711 -0.000000099280 -699.706785425162 -0.000000007451 -699.706785425599 -0.000000000437 -699.706785425651 -0.000000000052 -699.706785425654 -0.000000000002 -699.706785426 18 6.967639733936e+02 -3.568787805459e+03 1.201631483309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.40886777e+00 3.38396740e-01 2.19987254e-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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008888502 -0.002538580 0.018766694 -0.028139220 0.003049881 0.000408935 0.008745344 -0.013284430 -0.000548064 0.001727367 0.050924879 0.001122955 -0.003625695 -0.054961416 -0.001190819 0.014757818 0.002011962 -0.009644707 0.007230318 0.003274904 0.000920082 0.000507666 -0.005715048 0.000255213 -0.017471019 0.006430300 0.000163165 -0.003658529 0.005451019 0.001004336 -0.004283851 -0.011562631 0.000475499 -0.001439401 0.002049075 -0.013360080 -0.001972413 -0.000156194 -0.013317628 0.012819591 0.002837155 -0.000094762 0.004923936 -0.023537429 -0.000611262 0.004152079 0.027201561 0.000552430 0.000308435 0.002668156 0.000514977 -0.000288895 -0.002618454 0.000267391 -0.001913743 0.003573491 0.000284281 -0.001616795 0.001313585 0.000169337 0.002358534 -0.001582614 0.001105751 -0.000691801 -0.001760972 -0.000153955 -0.001519127 -0.000187032 0.005654695 -0.000120491 0.001961584 0.000070016 0.002693547 0.000764746 0.001296182 -0.001414377 -0.000135871 0.005608111 -0.003972979 0.000789854 0.000240561 0.001315683 0.006840494 0.000129790 0.001699519 -0.003101972 -0.000089124 0.054961416 0.010807234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.719056825753 -699.719086260312 -0.000029434559 -699.719085407969 0.000000852343 -699.719086731110 -0.000001323141 -699.719086909817 -0.000000178708 -699.719086930934 -0.000000021117 -699.719086932909 -0.000000001975 -699.719086933064 -0.000000000155 -699.719086933077 -0.000000000013 -699.719086933 9 6.964320698258e+02 -3.557209752061e+03 1.196075058654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.095657 -14.048459 -14.048370 -14.014003 -14.010296 -9.967129 -9.959536 -9.959074 -9.955753 -9.949618 -9.949279 -9.923525 -9.922706 -9.917197 -9.916167 -9.916066 -0.989430 -0.906752 -0.890716 -0.798567 -0.773521 -0.742523 -0.704819 -0.698305 -0.676055 -0.642446 -0.598949 -0.569241 -0.566092 -0.540986 -0.526524 -0.502358 -0.490875 -0.453689 -0.437816 -0.435571 -0.421446 -0.417771 -0.416356 -0.411918 -0.392275 -0.388518 -0.384825 -0.375614 -0.360029 -0.353697 -0.344702 -0.325455 -0.311204 -0.281168 -0.263370 -0.240982 -0.239344 -0.237289 -0.235174 -0.199007 -0.181626 -0.093578 -0.049087 -0.022117 -0.008837 0.011904 0.050496 0.060226 0.064144 0.076595 0.080656 0.090567 0.100010 0.100537 0.115462 0.119292 0.123277 0.124036 0.133720 0.142496 0.149974 0.157184 0.166289 0.174180 0.195325 0.197259 0.201644 0.214605 0.221089 0.232595 0.241412 0.251355 0.258460 0.273925 0.278122 0.286934 0.300664 0.302605 0.307780 0.308623 0.313609 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15909 0.83121 0.80951 0.70359 0.94513 0.93482 1.21170 0.07706 0.04387 0.43226 1.15932 0.83096 0.85043 0.66759 0.93631 1.00200 1.11744 0.13399 0.10172 0.41100 1.15992 0.83007 0.89799 0.79992 0.79813 1.14483 0.91448 -0.04989 0.24546 0.28932 1.16017 0.82990 0.91978 0.82130 1.04132 0.89562 0.85665 0.19562 0.09744 0.29613 1.16016 0.82993 0.91843 0.82034 1.08785 0.84581 0.86438 0.22781 0.05452 0.30035 1.17443 0.81410 0.76893 0.31753 0.83494 0.94570 0.78020 -0.08573 -0.15734 0.19072 1.17430 0.81411 0.74535 0.53344 0.92568 0.90605 0.80683 0.06153 0.10304 0.28121 1.17432 0.81408 0.74618 0.53972 0.91886 0.91762 0.79781 0.01725 0.12887 0.28072 1.17430 0.81399 0.75157 0.41825 0.89422 0.91750 0.81625 -0.12900 -0.32978 0.21850 1.17440 0.81397 0.75136 0.57614 0.92678 0.93130 0.74611 0.11210 0.12373 0.24913 1.17439 0.81396 0.75250 0.58298 0.93536 0.93545 0.73459 0.10793 0.12970 0.21953 1.17425 0.81439 0.73373 0.70798 0.88170 0.85124 0.95414 0.17960 0.13424 0.21380 1.17425 0.81439 0.73371 0.70811 0.92555 0.80674 0.95475 0.21038 0.10269 0.21476 1.17440 0.81400 0.76962 0.52853 0.92233 0.91195 0.75533 0.02059 0.18898 0.23328 1.17436 0.81434 0.78221 0.38376 0.84821 0.89563 0.84966 0.06537 0.09608 0.23172 1.17441 0.81428 0.78904 0.39238 0.82607 0.92627 0.82704 0.08391 0.10866 0.21669 0.51746 0.24091 0.51737 0.24079 0.51554 0.26293 0.51228 0.21992 0.51035 0.25008 0.51297 0.26515 0.51030 0.25003 0.51296 0.26566 0.51040 0.24871 0.51032 0.24908 0.51467 0.27794 0.50999 0.22639 0.50640 0.21147 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.148244 -0.210758 -0.030215 -0.113916 -0.109585 0.416518 -0.351555 -0.335423 0.454215 -0.405049 -0.386402 -0.645059 -0.645319 -0.319015 -0.141360 -0.158761 0.241627 0.241842 0.221526 0.267801 0.239570 0.221873 0.239674 0.221382 0.240884 0.240601 0.207389 0.263628 0.282132 0.00000 4.88606874e+00 2.75555520e-01 4.28107963e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.4191 0.7004 0.1088 12.4394 -117.3577 -82.4454 -98.9502 -1.8386 -0.2490 0.7278 -17.7733 17.1390 0.6342 -1.8386 -0.2490 0.7278 548.9004 -0.4417 1.0566 4.3584 -15.3617 3.6140 -15.0927 -0.7962 0.4661 0.8203 -9325.9786 -634.4335 -117.9436 25.7761 -34.5573 23.8590 -8.9832 -24.4485 -13.9592 -1350.4142 -1373.0190 -144.0653 1.5602 -7.1622 5.3955 0 -699.7190869 8.899E-9 1.076E-4 -13.2139964,12.7424511,0.4715453,-1.3669436,-0.1850989,0.5411015 C01 [X(C11H13N5)] 4.8860687 0.2755555 0.0428108 @ 0.000039400 0.000029395 0.000017558 -0.000295419 0.000189156 -0.000098481 0.000247350 -0.000210335 -0.000030453 -0.000066789 -0.000068053 0.000422071 0.000035594 0.000150500 -0.000489492 -0.000011989 0.000046166 0.000087748 -0.000066808 -0.000034326 -0.000035086 -0.000177407 -0.000021301 -0.000026360 -0.000029218 0.000019487 -0.000014127 0.000020039 -0.000047485 -0.000005160 0.000077910 -0.000004830 -0.000006332 0.000029065 -0.000016663 0.000045104 0.000093729 -0.000000046 0.000029863 -0.000018378 0.000095036 0.000055992 0.000110784 0.000009689 -0.000176796 0.000116933 -0.000174634 0.000351785 0.000005504 0.000004171 -0.000012232 -0.000036635 0.000038474 0.000009846 0.000005523 0.000000764 -0.000003621 -0.000005666 -0.000011854 0.000002045 -0.000031536 0.000030108 -0.000040136 0.000009972 -0.000008770 0.000012466 -0.000012906 -0.000047241 -0.000031784 0.000015081 0.000021038 -0.000019945 0.000000806 -0.000004246 -0.000027122 0.000005134 0.000037935 -0.000011666 -0.000001888 -0.000011264 -0.000011225 -0.000038901 -0.000004340 -0.000019036 -0.000019285 -0.000006532 0.000024578 202.1511999999999 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000250893 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1511999999999 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18916.inp" -scrdir="/scratch/" chk=000250893-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 000250893 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000491 0.000108 0.021371 0.004693 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.508217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.9835442234 186 436 186 57 57 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 0 202.1511999999999 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.900664 0.000000 6.528658 1.408506 0.000000 10.006359 2.256205 3.645870 0.000000 10.110947 2.258324 3.582805 1.440998 0.000000 1.392155 6.521458 5.161442 8.615072 8.743634 0.000000 2.463487 6.114131 4.885716 8.016498 8.372364 1.434553 0.000000 2.464905 5.710681 4.303554 7.917658 7.838434 1.438442 2.458016 0.000000 4.271618 3.697302 2.421249 5.738240 5.949523 2.879467 2.466677 2.461615 0.000000 3.739766 4.826302 3.702968 6.643558 7.074910 2.464256 1.401672 2.817246 1.423799 0.000000 3.741015 4.314488 2.906602 6.530571 6.444626 2.469060 2.825496 1.397940 1.426929 2.441277 0.000000 1.470500 8.867407 7.553876 10.856980 11.116430 2.480665 2.874390 3.810660 5.170328 4.276048 4.949541 0.000000 1.471043 8.586810 7.180318 10.783966 10.708439 2.483394 3.810233 2.877066 5.169547 4.947317 4.274935 2.542594 0.000000 5.727610 2.337331 1.323045 4.287852 4.591593 4.335470 3.787034 3.805478 1.456320 2.490785 2.527343 6.584474 6.597411 0.000000 8.727266 1.403013 2.587517 1.347818 2.244977 7.335244 6.683716 6.726811 4.456568 5.303803 5.363828 9.534993 9.568488 3.000270 0.000000 8.907842 1.395482 2.439722 2.233616 1.344935 7.562496 7.321993 6.578154 4.860238 6.099633 5.196372 9.982212 9.433510 3.621865 2.221905 0.000000 2.721622 6.980724 5.829879 8.752410 9.228258 2.200014 1.092925 3.458972 3.445307 2.154422 3.918218 2.527421 4.187074 4.644806 7.405861 8.245275 0.000000 2.717550 6.348212 4.950483 8.596207 8.356894 2.200792 3.456884 1.093304 3.441901 3.910404 2.150343 4.182448 2.524157 4.675853 7.480319 7.045906 4.378484 0.000000 4.619308 4.900377 4.022045 6.424704 7.070641 3.451957 2.158694 3.914974 2.183465 1.097739 3.439728 4.899673 5.920938 2.702609 5.080724 6.261580 2.462056 5.008143 0.000000 4.629242 3.939755 2.586306 6.195747 5.882395 3.462526 3.920196 2.167436 2.173168 3.429818 1.094771 5.928938 4.912415 2.742843 5.172006 4.568020 5.012823 2.477935 4.340345 0.000000 2.143666 8.869971 7.608632 10.776649 11.118544 2.819833 2.867869 4.181338 5.217921 4.198233 5.178811 1.108321 3.283313 6.568353 9.446045 10.034954 2.326580 4.676132 4.683499 6.194709 0.000000 2.109913 9.873442 8.534085 11.902403 12.111269 3.384524 3.958923 4.574765 6.185435 5.359271 5.824986 1.100738 2.575355 7.618786 10.589172 10.945274 3.615049 4.729883 6.000404 6.737844 1.786209 0.000000 2.143363 8.861709 7.600372 10.768843 11.109870 2.815158 2.862517 4.175150 5.210557 4.191756 5.171469 1.108424 3.285329 6.560880 9.438196 10.026539 2.323793 4.670424 4.677549 6.187059 1.794188 1.786358 0.000000 2.109672 9.663118 8.259153 11.846440 11.798946 3.385807 4.573122 3.961392 6.184620 5.823046 5.358327 2.574490 1.100811 7.627919 10.614259 10.529273 4.733485 3.612165 6.727824 6.013200 3.342170 2.131143 3.351081 0.000000 2.143897 8.443097 7.044792 10.659007 10.500709 2.818634 4.176074 2.864582 5.209161 5.169064 4.188970 3.287093 1.108054 6.579483 9.487556 9.207561 4.676439 2.319758 6.181316 4.689745 3.761720 3.352959 4.167358 1.785755 0.000000 2.145019 8.454338 7.055738 10.670770 10.512015 2.825161 4.182273 2.873852 5.219183 5.177350 4.199246 3.281684 1.108308 6.590309 9.498859 9.219031 4.680656 2.328096 6.189227 4.700269 4.163819 3.341351 3.757187 1.785963 1.794045 0.000000 6.274591 2.596085 2.135324 4.044934 4.689643 4.906527 4.058178 4.641717 2.180445 2.658075 3.486440 6.931650 7.302555 1.105263 2.697221 3.989603 4.716896 5.598057 2.397408 3.830811 6.811479 8.009196 6.804823 8.280602 7.354785 7.365643 0.000000 8.515905 2.215305 3.010976 2.156428 3.295408 7.139157 6.300779 6.739332 4.325445 4.899107 5.453924 9.175143 9.494168 2.936832 1.085258 3.273865 6.896498 7.604192 4.472302 5.479096 9.019413 10.256553 9.012094 10.496880 9.487158 9.498189 2.250803 0.000000 8.818389 2.178967 2.716600 3.293503 2.174693 7.532183 7.498456 6.398125 5.047706 6.397365 5.079609 10.001170 9.178564 4.027522 3.262785 1.085401 8.492186 6.704646 6.729774 4.267762 10.123953 10.903737 10.115370 10.279281 8.888190 8.899381 4.627783 4.277708 0.000000 C11H13N5 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 0 202.1511999999999 AuxInfo=1/0/N:12,13,10,11,7,8,14,15,16,9,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:29NNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;s2;;s4;s1;s6;s6;;s7s9;s8s9;s1;s1;s3s9;s2s4;s2s5;s7;s8;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3340679 0.1695400 0.1583805 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= 7503 NPrTT= 38601 LenC2= 6397 LenP2D= 21163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.29D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.514853147410 -699.578585149933 -0.063732002523 -699.620956831539 -0.042371681606 -699.263830003205 0.357126828334 -699.688349709016 -0.424519705810 -699.714986997787 -0.026637288772 -699.718770059860 -0.003783062073 -699.719096241498 -0.000326181638 -699.719100530371 -0.000004288873 -699.719093428087 0.000007102285 -699.719092652105 0.000000775982 -699.719093825741 -0.000001173636 -699.719093812100 0.000000013640 -699.719093855397 -0.000000043297 -699.719093858961 -0.000000003564 -699.719093859190 -0.000000000229 -699.719093859231 -0.000000000040 -699.719093859220 0.000000000011 -699.719093859 18 6.964320444333e+02 -3.557209739895e+03 1.196075057379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510310. 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= 17391 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= 8.17D-15 1.11D-09 XBig12= 1.57D+03 3.63D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 4.70D+02 5.85D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 1.40D+00 1.92D-01. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 8.95D-04 4.57D-03. 66 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 1.14D-07 4.37D-05. 13 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 7.75D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 9.49D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.942 2.464 145.717 0.001 0.067 70.907 747.955 20.366 300.146 0.102 0.196 109.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.500S 2018-02-10T01:21:27.000+01:00 -14.09566 -14.04846 -14.04837 -14.01400 -14.01030 -9.96713 -9.95954 -9.95907 -9.95575 -9.94962 -9.94928 -9.92353 -9.92271 -9.91720 -9.91617 -9.91607 -0.98943 -0.90675 -0.89072 -0.79857 -0.77352 -0.74252 -0.70482 -0.69831 -0.67605 -0.64245 -0.59895 -0.56924 -0.56609 -0.54099 -0.52652 -0.50236 -0.49087 -0.45369 -0.43782 -0.43557 -0.42145 -0.41777 -0.41636 -0.41192 -0.39227 -0.38852 -0.38482 -0.37561 -0.36003 -0.35370 -0.34470 -0.32545 -0.31120 -0.28117 -0.26337 -0.24098 -0.23934 -0.23729 -0.23517 -0.19901 -0.18162 -0.09358 -0.04909 -0.02212 -0.00884 0.01190 0.05050 0.06023 0.06414 0.07660 0.08066 0.09057 0.10001 0.10054 0.11547 0.11929 0.12330 0.12403 0.13372 0.14250 0.14997 0.15718 0.16629 0.17418 0.19533 0.19726 0.20165 0.21460 0.22109 0.23259 0.24141 0.25136 0.25846 0.27393 0.27812 0.28694 0.30067 0.30260 0.30776 0.30863 0.31361 0.32920 0.33168 0.33237 0.33573 0.34068 0.35608 0.35985 0.37061 0.38039 0.38390 0.38738 0.39273 0.39731 0.41611 0.42372 0.42663 0.43224 0.44331 0.45189 0.48797 0.48808 0.49734 0.50623 0.51510 0.52215 0.52570 0.55842 0.57158 0.57728 0.60994 0.61170 0.62258 0.64203 0.64357 0.64852 0.66040 0.68385 0.71881 0.73036 0.74378 0.75947 0.77251 0.81699 0.83109 0.85951 0.89047 0.91277 0.93074 0.95735 0.97432 0.98777 0.99602 1.00995 1.03500 1.03690 1.04751 1.08170 1.08724 1.10837 1.11177 1.11842 1.15622 1.20165 1.23600 1.24654 1.28970 1.30590 1.33320 1.38432 1.45099 1.47298 1.53039 1.54249 22.27667 22.42915 22.45638 22.50636 22.52164 22.55009 22.56244 22.59131 22.67649 22.73385 22.77491 31.38333 31.46413 31.50286 31.52341 31.53022 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 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.148252 -0.210766 -0.030206 -0.113918 -0.109585 0.416514 -0.351567 -0.335437 0.454228 -0.405044 -0.386422 -0.645003 -0.645363 -0.319022 -0.141349 -0.158765 0.241642 0.241844 0.221531 0.267799 0.239566 0.221859 0.239666 0.221390 0.240902 0.240608 0.207391 0.263625 0.282136 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 N N N N N C C C C C C C C C C C -0.148252 -0.210766 -0.030206 -0.113918 -0.109585 0.416514 -0.109925 -0.093594 0.454228 -0.183513 -0.118624 0.056088 0.057536 -0.111631 0.122276 0.123371 0.00000 -4.88466240e+00 -3.02460916e-01 -4.60811116e-04 3.68941534e+02 2.46351695e+00 1.45716781e+02 1.06879363e-03 6.70135071e-02 7.09072940e+01 -5.8664 -0.0008 -0.0006 0.0006 8.1682 8.6806 17.3068 39.3925 65.2976 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 17.2140 39.3451 65.2969 70.7744 99.4813 129.5931 157.5688 179.7184 199.4980 219.0807 246.1112 299.0941 312.7850 399.8169 408.2909 429.6938 455.6069 503.9111 527.2172 536.3699 627.2554 632.5397 643.3750 691.2272 738.0290 742.1956 754.1280 797.2631 807.0206 830.8996 861.9833 886.3136 900.2253 933.9475 941.0639 963.6315 983.6937 995.0354 1023.6928 1054.6814 1104.3847 1111.6220 1112.1011 1136.2809 1166.0235 1166.3867 1198.8646 1237.8979 1245.6814 1256.5649 1276.3050 1324.4341 1356.4621 1370.8288 1381.1135 1400.4918 1428.2670 1429.8676 1452.6137 1459.9513 1465.5112 1478.1942 1492.2908 1506.4117 1533.0628 1544.7386 1581.0858 1634.4722 2949.7320 2957.0191 3018.7691 3021.1594 3022.7877 3102.7809 3113.0672 3118.2556 3150.2646 3171.3414 3174.9263 3257.3329 3266.2301 3.7994 5.3224 5.6661 2.2999 6.2738 1.7665 1.9835 5.8894 1.1634 4.3037 2.2851 4.2033 4.7612 4.7411 3.5245 3.1457 4.3048 4.4083 2.2871 3.9395 2.5776 7.1938 6.7271 5.6697 1.4763 2.9639 6.4706 1.5360 1.3212 1.6493 4.9048 6.9960 8.0397 1.3908 3.0869 1.4889 1.3598 2.9051 3.4583 1.5124 1.2370 1.3292 2.2983 1.4792 1.6902 1.3773 1.1753 4.0869 4.1223 2.8678 2.0174 1.5351 2.4111 3.2059 4.6220 3.0790 3.3501 1.2322 2.4698 1.3678 1.0402 1.0456 1.1179 1.1261 2.9877 6.1005 5.3515 6.2141 1.0367 1.0390 1.1001 1.0880 1.1024 1.0968 1.0948 1.0896 1.0876 1.0939 1.0946 1.0971 1.1021 0.0007 0.0049 0.0142 0.0068 0.0366 0.0175 0.0290 0.1121 0.0273 0.1217 0.0815 0.2215 0.2744 0.4465 0.3462 0.3422 0.5265 0.6595 0.3745 0.6678 0.5975 1.6958 1.6406 1.5961 0.4738 0.9619 2.1681 0.5752 0.5070 0.6709 2.1472 3.2380 3.8388 0.7148 1.6107 0.8146 0.7753 1.6947 2.1353 0.9912 0.8889 0.9677 1.6747 1.1252 1.3540 1.1040 0.9952 3.6899 3.7689 2.6679 1.9362 1.5865 2.6139 3.5494 5.1945 3.5582 4.0265 1.4843 3.0705 1.7178 1.3162 1.3461 1.4668 1.5056 4.1372 8.5768 7.8820 9.7810 5.3145 5.3526 5.9065 5.8509 5.9348 6.2213 6.2509 6.2421 6.3595 6.4819 6.5008 6.8583 6.9272 0.0023 0.0272 1.5248 0.0391 6.1276 3.4886 1.1846 2.5720 0.0135 0.8953 0.7833 2.3590 27.7580 0.1078 1.3330 0.0729 7.8891 23.4165 15.5285 13.6225 34.2640 1.8881 1.0615 13.7209 5.4741 3.3675 1.9133 38.5406 12.5675 60.9422 4.4678 1.7149 0.5587 13.0322 31.3816 16.0564 2.6870 0.0356 172.9111 26.0432 0.0172 1.0685 125.0269 13.1231 5.3444 12.7447 122.7082 2.2418 9.2119 25.4639 23.6809 8.2672 18.0468 203.8290 36.4603 4.5783 155.6813 22.2604 30.5635 2.0458 0.0318 24.3233 3.5228 60.9974 323.0663 10.2683 128.6584 469.4225 91.4513 133.4862 13.9111 32.8148 62.4756 4.1413 42.7225 10.5178 2.2401 18.1340 13.4149 0.4363 0.5099 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 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