Gaussian 09 GINC-KIMIK2021 CBGUSER 000241925 EM64L-G09RevD.01 18-Jan-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:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14857.inp" -scrdir="/scratch/" chk=000241925.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 000241925 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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 14 6 9 18 9 16 15 16 15 26 27 16 28 29 8 10 8 11 14 17 13 12 19 12 20 21 15 22 23 24 25 1.4312 1.399 1.024 1.3729 1.3867 1.3814 1.381 1.3905 1.0108 1.005 1.3872 1.0092 1.0093 1.4125 1.403 1.3997 1.4049 1.4952 1.0858 1.4183 1.3963 1.0922 1.3958 1.086 1.0905 1.4107 1.0786 1.098 1.1002 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 15 15 15 26 16 16 28 1 1 8 8 8 11 6 6 7 1 1 2 6 6 12 7 7 12 10 10 11 9 9 15 7 7 7 23 23 24 3 3 4 2 2 3 1 1 1 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 18 18 16 16 26 27 27 28 29 29 8 10 10 11 14 14 7 17 17 2 13 13 12 19 19 12 20 20 11 21 21 15 22 22 23 24 25 24 25 25 4 13 13 3 5 5 128.832 115.4724 115.5557 116.306 115.6665 118.5628 119.327 116.0962 118.6366 118.5728 117.138 115.7512 123.8259 120.3885 119.9256 119.8942 120.1765 119.7075 120.7252 119.566 120.1039 117.9071 121.9861 119.0492 121.0052 119.9451 119.7426 120.1893 120.0681 121.186 119.171 119.6429 117.4552 121.605 120.9309 112.3491 110.5682 112.3173 107.2492 106.9359 107.1257 115.706 122.5493 121.6925 126.0042 116.7133 117.2373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 9 9 18 18 6 6 18 18 16 16 9 9 16 16 15 15 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 1 1 2 2 6 6 19 19 7 7 20 20 9 9 22 22 1 1 1 1 1 1 1 1 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 9 9 9 9 9 9 16 16 15 15 16 16 15 15 15 15 16 16 16 16 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 15 8 10 8 10 2 13 2 13 1 13 3 5 4 13 2 5 3 13 3 13 2 3 2 3 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 23 24 25 23 24 25 15 22 15 22 11 21 11 21 10 21 10 21 3 4 3 4 164.4147 -17.7204 -11.05 166.8149 -1.3787 179.2266 174.0828 -5.3118 179.7538 -0.8769 1.8895 -175.5869 176.7437 -0.6677 -1.1278 176.3368 11.117 -171.4474 162.7936 -19.7708 -14.7265 167.5695 -167.4943 14.8018 178.2077 -2.2049 0.2639 179.8513 -178.0652 2.2019 -0.2946 179.9724 -0.1615 -179.7537 -179.4645 0.9432 0.0942 -179.9028 179.3953 -0.6017 -32.9447 86.8381 -153.557 147.7539 -92.4632 27.1417 178.6762 -0.2461 -0.7063 -179.6287 0.2282 -179.9171 179.9641 -0.1813 -0.1289 -179.9828 179.8681 0.0142 1.5297 -175.729 -179.5402 3.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6664 LenP2D= 22022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.01D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.00695 0.01094 0.01455 0.01544 0.01560 0.01747 0.01782 0.01821 0.01867 0.01880 0.01893 0.01901 0.01936 0.01965 0.02001 0.02022 0.02065 0.02088 0.02106 0.02120 0.02146 0.02246 0.05135 0.07153 0.07250 0.14967 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16016 0.16070 0.16171 0.22006 0.23118 0.23483 0.23527 0.23819 0.24942 0.24997 0.25000 0.25024 0.25061 0.26506 0.33201 0.33719 0.33888 0.34073 0.34431 0.34789 0.35293 0.35431 0.36468 0.38433 0.40774 0.41053 0.41529 0.42582 0.43624 0.43747 0.44661 0.44925 0.45811 0.45919 0.46062 0.46098 0.46441 0.46668 0.46939 0.47186 0.48172 0.48828 0.51134 0.53402 0.62724 RFO step: Lambda=-2.87866052D-07. 1 2 3 0.00178014 0.00000288 0.00000000 0.00001038 0.00001027 0.00001027 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 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 D62 2.68103 2.63835 1.93087 2.58579 2.59524 2.59643 2.58340 2.61226 1.92234 1.91828 2.60436 1.91891 1.91922 2.69170 2.68508 2.66917 2.68151 2.87261 2.07846 2.69209 2.66570 2.05966 2.66941 2.07170 2.07198 2.68109 2.06774 2.08753 2.09300 2.08663 2.30184 1.99411 1.98723 2.01994 2.01760 2.05707 2.12624 2.09988 2.08144 2.07734 2.12438 2.03376 2.16767 2.08176 2.06950 2.10439 2.10914 2.12323 2.08303 2.07693 2.09101 2.06083 2.13135 2.07573 2.07388 2.13357 2.09350 2.08942 2.10026 2.12264 2.07405 2.08649 2.04136 2.12218 2.11965 1.94989 1.93897 1.94232 1.87303 1.88405 1.87207 2.01384 2.13387 2.13547 2.22225 2.02770 2.03324 3.12418 -0.01554 -0.01274 3.13072 0.00188 -3.13849 3.13881 -0.00155 -3.14006 0.00025 -0.00191 3.13938 -3.14152 -0.00020 0.00188 -3.13941 -0.00068 3.14118 3.13713 -0.00420 0.00348 -3.13838 3.13898 -0.00289 3.13932 -0.00231 -0.00405 3.13751 3.13996 0.00240 0.00029 -3.13728 0.00703 -3.13452 -3.11578 0.02585 -0.00631 3.13406 3.11645 -0.02637 -0.55801 1.53303 -2.66539 2.60279 -1.58935 0.49541 3.14150 0.00095 0.00117 -3.13938 0.00031 -3.13678 3.13773 0.00063 0.00275 3.13982 -3.13761 -0.00054 -0.00120 3.14011 3.13936 -0.00252 -0.00009 -0.00005 0.00002 0.00003 -0.00004 0.00000 -0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00001 0.00006 0.00004 0.00006 0.00003 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00005 0.00003 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00004 0.00003 0.00005 -0.00006 0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00003 0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00004 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 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00002 -0.00004 0.00000 -0.00006 0.00004 -0.00007 0.00006 0.00010 0.00017 0.00007 0.00011 0.00011 0.00004 -0.00002 0.00011 0.00013 0.00006 0.00007 0.00005 0.00019 -0.00005 0.00010 0.00009 0.00004 0.00002 0.00013 0.00010 0.00009 0.00009 0.00009 -0.00013 0.00004 0.00002 -0.00005 0.00000 -0.00003 -0.00017 0.00003 0.00009 -0.00021 -0.00009 0.00006 0.00003 -0.00005 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00014 -0.00014 0.00001 -0.00004 0.00002 -0.00003 -0.00002 0.00005 -0.00005 0.00004 0.00001 0.00002 0.00009 -0.00004 -0.00004 0.00001 -0.00004 0.00003 0.00005 -0.00008 0.00005 -0.00003 -0.00002 -0.00069 -0.00086 -0.00048 -0.00064 -0.00034 -0.00025 -0.00055 -0.00046 0.00018 0.00009 0.00032 -0.00007 0.00001 0.00006 -0.00039 0.00000 0.00107 0.00102 -0.00095 -0.00100 -0.00144 -0.00178 0.00196 0.00161 -0.00033 -0.00026 -0.00017 -0.00010 0.00027 0.00055 0.00010 0.00038 0.00014 0.00007 0.00015 0.00008 -0.00004 -0.00012 -0.00004 -0.00013 0.00023 0.00025 0.00023 0.00024 0.00026 0.00024 -0.00046 -0.00055 -0.00037 -0.00046 0.00000 -0.00001 -0.00029 -0.00031 -0.00003 -0.00002 0.00005 0.00006 0.00029 0.00034 0.00038 0.00043 -0.00015 -0.00014 0.00004 0.00000 -0.00006 -0.00002 -0.00005 -0.00015 -0.00005 -0.00008 -0.00009 -0.00009 -0.00009 0.00009 0.00002 -0.00009 0.00009 0.00005 0.00010 0.00008 0.00009 0.00001 -0.00012 0.00004 -0.00001 0.00008 0.00001 -0.00003 -0.00002 0.00001 0.00012 -0.00006 -0.00006 0.00002 0.00009 -0.00016 0.00006 0.00010 -0.00007 -0.00004 0.00013 0.00009 0.00002 -0.00012 -0.00013 0.00014 -0.00002 0.00017 -0.00011 -0.00005 -0.00006 0.00005 0.00001 -0.00001 -0.00006 0.00007 0.00005 -0.00010 0.00005 0.00003 -0.00009 0.00005 -0.00004 0.00000 0.00004 -0.00007 -0.00005 -0.00006 0.00005 0.00015 0.00000 0.00000 -0.00006 0.00006 -0.00003 -0.00002 0.00004 0.00229 0.00250 0.00068 0.00089 -0.00173 -0.00366 -0.00012 -0.00205 -0.00100 0.00101 0.00000 0.00082 -0.00003 0.00080 -0.00089 -0.00171 0.00050 -0.00033 0.00302 0.00220 -0.00236 -0.00164 0.00148 0.00220 0.00024 0.00018 0.00004 -0.00002 -0.00017 -0.00019 0.00005 0.00003 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 0.00005 0.00000 0.00007 0.00261 0.00260 0.00252 0.00260 0.00258 0.00250 0.00091 0.00011 -0.00107 -0.00186 -0.00012 -0.00010 -0.00011 -0.00008 0.00011 0.00009 0.00004 0.00002 0.00011 0.00099 0.00090 0.00179 -0.00010 -0.00016 0.00000 0.00000 -0.00012 0.00002 -0.00012 -0.00010 0.00005 0.00009 -0.00002 0.00003 0.00002 0.00013 0.00000 0.00002 0.00021 0.00011 0.00018 0.00014 0.00028 -0.00004 -0.00002 0.00013 0.00004 0.00009 0.00015 0.00006 0.00008 0.00010 0.00022 -0.00019 -0.00002 0.00004 0.00004 -0.00009 0.00009 0.00000 -0.00001 0.00008 -0.00006 0.00000 0.00008 -0.00008 -0.00017 0.00015 0.00002 0.00020 -0.00013 -0.00007 -0.00002 0.00002 -0.00001 -0.00002 0.00008 -0.00007 0.00007 -0.00014 0.00007 0.00001 -0.00011 0.00010 -0.00008 0.00003 0.00005 -0.00005 0.00004 -0.00010 0.00001 0.00016 -0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00160 0.00164 0.00020 0.00025 -0.00207 -0.00391 -0.00067 -0.00251 -0.00082 0.00110 0.00032 0.00075 -0.00002 0.00086 -0.00129 -0.00171 0.00157 0.00069 0.00208 0.00120 -0.00380 -0.00342 0.00344 0.00382 -0.00008 -0.00008 -0.00013 -0.00012 0.00009 0.00036 0.00014 0.00041 0.00009 0.00008 0.00007 0.00007 -0.00006 -0.00007 -0.00005 -0.00006 0.00284 0.00284 0.00275 0.00284 0.00283 0.00274 0.00045 -0.00044 -0.00143 -0.00232 -0.00012 -0.00011 -0.00040 -0.00039 0.00008 0.00007 0.00009 0.00008 0.00039 0.00133 0.00128 0.00222 2.68093 2.63819 1.93087 2.58579 2.59512 2.59645 2.58328 2.61216 1.92239 1.91837 2.60434 1.91894 1.91924 2.69183 2.68508 2.66918 2.68173 2.87272 2.07864 2.69223 2.66598 2.05962 2.66939 2.07182 2.07201 2.68119 2.06789 2.08759 2.09308 2.08673 2.30205 1.99392 1.98721 2.01998 2.01765 2.05698 2.12633 2.09988 2.08143 2.07743 2.12433 2.03376 2.16775 2.08167 2.06933 2.10455 2.10915 2.12343 2.08290 2.07686 2.09099 2.06085 2.13134 2.07571 2.07396 2.13350 2.09357 2.08928 2.10033 2.12264 2.07394 2.08659 2.04127 2.12221 2.11970 1.94984 1.93900 1.94221 1.87304 1.88421 1.87203 2.01387 2.13386 2.13545 2.22227 2.02766 2.03326 3.12578 -0.01390 -0.01254 3.13097 -0.00019 3.14079 3.13814 -0.00406 -3.14088 0.00135 -0.00159 3.14013 -3.14154 0.00066 0.00059 -3.14112 0.00089 -3.14131 3.13921 -0.00300 -0.00031 3.14139 -3.14077 0.00093 3.13924 -0.00239 -0.00417 3.13739 3.14005 0.00276 0.00043 -3.13686 0.00712 -3.13444 -3.11571 0.02592 -0.00637 3.13399 3.11640 -0.02643 -0.55516 1.53588 -2.66264 2.60563 -1.58652 0.49815 -3.14123 0.00051 -0.00027 3.14148 0.00019 -3.13690 3.13733 0.00024 0.00283 3.13989 -3.13752 -0.00046 -0.00080 3.14144 3.14064 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.008618 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.429438e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 13 14 14 14 6 9 18 9 16 15 16 15 26 27 16 28 29 8 10 8 11 14 17 13 12 19 12 20 21 15 22 23 24 25 1.4187 1.3962 1.0218 1.3683 1.3733 1.374 1.3671 1.3823 1.0173 1.0151 1.3782 1.0154 1.0156 1.4244 1.4209 1.4125 1.419 1.5201 1.0999 1.4246 1.4106 1.0899 1.4126 1.0963 1.0964 1.4188 1.0942 1.1047 1.1076 1.1042 -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 = 0.0001|-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 = 0.0|-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 6 6 9 9 15 15 15 26 16 16 28 1 1 8 8 8 11 6 6 7 1 1 2 6 6 12 7 7 12 10 10 11 9 9 15 7 7 7 23 23 24 3 3 4 2 2 3 1 1 1 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 18 18 16 16 26 27 27 28 29 29 8 10 10 11 14 14 7 17 17 2 13 13 12 19 19 12 20 20 11 21 21 15 22 22 23 24 25 24 25 25 4 13 13 3 5 5 131.8854 114.254 113.8601 115.7339 115.6001 117.8612 121.8243 120.3141 119.2578 119.0231 121.7182 116.5258 124.1983 119.2758 118.5738 120.5727 120.8446 121.652 119.349 118.9991 119.8059 118.0767 122.1174 118.9304 118.8247 122.2445 119.9489 119.7149 120.3362 121.618 118.8342 119.5473 116.9612 121.5921 121.4467 111.7205 111.0946 111.2865 107.317 107.9482 107.2619 115.3846 122.262 122.3534 127.3253 116.1788 116.4959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 18 18 6 6 18 18 16 16 9 9 16 16 15 15 26 26 27 27 28 28 29 29 1 1 10 10 1 1 8 8 11 11 14 14 8 8 14 14 8 8 8 11 11 11 1 1 2 2 6 6 19 19 7 7 20 20 9 9 22 1 1 1 1 1 1 1 1 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 9 9 9 9 9 9 16 16 15 15 16 16 15 15 15 15 16 16 16 16 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 13 13 13 13 12 12 12 12 12 12 12 12 15 15 15 8 10 8 10 2 13 2 13 1 13 3 5 4 13 2 5 3 13 3 13 2 3 2 3 7 17 7 17 12 19 12 19 6 17 6 17 12 20 12 20 23 24 25 23 24 25 15 22 15 22 11 21 11 21 10 21 10 21 3 4 3 179.0023 -0.8905 -0.7299 179.3773 0.1076 180.178 179.8407 -0.0889 -179.9125 0.0142 -0.1093 179.8734 -179.9959 -0.0112 0.1077 -179.8749 -0.0388 -180.0235 179.7443 -0.2404 0.1996 180.1842 -180.1499 -0.1653 179.8699 -0.1324 -0.2318 179.766 179.9065 0.1373 0.0165 -179.7527 0.4029 -179.5949 -178.5211 1.4811 -0.3615 179.5684 178.5594 -1.5107 -31.9715 87.8363 -152.7155 149.1291 -91.0631 28.3851 -180.0052 0.0545 0.067 180.1266 0.018 -179.7245 179.7789 0.0364 0.1577 179.8984 -179.7717 -0.031 -0.0687 179.915 179.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401853 0.000000 4.208238 2.466149 0.000000 4.857210 4.185412 2.346929 0.000000 4.761683 2.361536 2.363305 4.710140 0.000000 1.431202 2.986078 5.241346 6.212306 5.206809 0.000000 3.703276 5.329976 7.651332 8.548355 7.390596 2.431855 0.000000 2.408370 4.350991 6.514302 7.222322 6.588461 1.412537 1.399671 0.000000 1.399044 1.372886 2.809543 3.710330 3.598456 2.552788 4.960346 3.743864 0.000000 2.500473 2.911483 5.359686 6.783066 4.709265 1.403012 2.815914 2.443100 3.109841 0.000000 4.228875 5.284552 7.730410 8.970175 7.045452 2.800549 1.404851 2.427878 5.265297 2.432383 0.000000 3.753132 4.238157 6.697138 8.177119 5.786594 2.412616 2.422285 2.795574 4.495895 1.396342 1.395798 0.000000 2.413788 2.441171 2.448446 2.446352 4.124505 3.791005 6.111750 4.788903 1.418311 4.503994 6.575480 5.885190 0.000000 4.912316 6.742737 8.992180 9.691556 8.850705 3.802565 1.495197 2.506148 6.244909 4.311061 2.514149 3.793217 7.271980 0.000000 3.688825 2.797340 1.381351 1.390544 3.601475 4.965932 7.354023 6.081670 2.417947 5.432278 7.674549 6.824093 1.410657 8.579353 0.000000 3.640192 1.386733 1.381037 3.592165 1.387203 4.368833 6.713404 5.723617 2.344197 4.224043 6.616849 5.494622 2.739094 8.124565 2.338367 0.000000 2.613747 4.855250 6.767335 7.124930 7.179547 2.177464 2.153537 1.085772 3.984432 3.429500 3.409376 3.881320 4.761365 2.703682 6.128891 6.167681 0.000000 1.024036 3.293151 4.726281 4.888125 5.624435 2.087494 3.910958 2.518199 2.059623 3.368654 4.717550 4.492283 2.528177 4.882969 3.928614 4.402460 2.283809 0.000000 2.774157 2.250440 4.639791 6.320033 3.727614 2.177139 3.908021 3.438824 2.867988 1.092171 3.417605 2.159889 4.248637 5.403154 4.936850 3.407620 4.341874 3.765203 0.000000 5.314672 6.283455 8.743671 10.044864 7.906962 3.886484 2.165005 3.412942 6.336548 3.412749 1.085959 2.155565 7.657747 2.725617 8.738961 7.584675 4.307026 5.782162 4.307453 0.000000 4.643559 4.672754 7.074736 8.766977 5.819844 3.399140 3.409718 3.886055 5.184517 2.150184 2.154770 1.090483 6.591793 4.667062 7.386605 5.783071 4.971798 5.461015 2.473050 2.479252 0.000000 2.657432 3.418702 3.420666 2.708541 5.202872 4.086232 6.207943 4.823361 2.185946 5.043322 6.873891 6.371475 1.078592 7.208027 2.171969 3.817661 4.562385 2.331194 4.975882 7.957754 7.183758 0.000000 4.967108 6.942934 9.052694 9.549143 9.126417 4.077706 2.165546 2.692414 6.306670 4.840241 3.383884 4.547459 7.196932 1.097953 8.528097 8.297283 2.491328 4.767943 5.914817 3.704192 5.490892 7.022956 0.000000 5.312619 7.260187 9.466451 10.061864 9.407096 4.277396 2.145219 3.008077 6.681572 4.803159 3.056262 4.296509 7.642107 1.100214 8.985997 8.643759 3.094663 5.192933 5.874157 3.183955 5.134048 7.498251 1.769851 0.000000 5.783759 7.408579 9.732800 10.576122 9.385684 4.569714 2.165357 3.394616 7.056632 4.837976 2.677153 4.053358 8.160050 1.098214 9.421049 8.778245 3.712090 5.852467 5.908162 2.472152 4.751049 8.168402 1.764673 1.768656 0.000000 5.726902 4.734986 2.506906 1.010832 4.771914 7.034545 9.411286 8.114711 4.490505 7.479049 9.746559 8.867367 3.342819 10.601246 2.073522 3.877842 8.075287 5.839108 6.907443 10.808730 9.374335 3.703317 10.491221 10.983840 11.461916 0.000000 5.012984 4.788968 3.249638 1.004954 5.592701 6.426064 8.674261 7.306367 4.063308 7.149585 9.221863 8.537240 2.667157 9.722242 2.076644 4.398864 7.079948 4.846432 6.797773 10.306277 9.205938 2.523775 9.524610 10.015781 10.664299 1.710382 0.000000 4.850008 2.533364 3.268234 5.595202 1.009220 5.015660 7.002012 6.364909 3.895047 4.298213 6.503304 5.205613 4.696009 8.470096 4.400813 2.069966 7.070534 5.797404 3.301412 7.285691 5.110882 5.760359 8.815400 9.069689 8.906307 5.729888 6.447607 0.000000 5.647850 3.268096 2.539457 4.791103 1.009293 6.176319 8.373174 7.547728 4.404208 5.712717 8.034181 6.774401 4.702579 9.823844 3.906931 2.069364 8.097130 6.456268 4.733753 8.883750 6.769956 5.765345 10.066382 10.396426 10.353102 4.646822 5.742467 1.722334 0.000000 1.2892516 0.2464729 0.2087048 -9.99428 -9.97843 -9.97783 -9.94062 -9.90296 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AuxInfo=1/0/N:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391822 0.000000 4.196149 2.455957 0.000000 4.870043 4.178210 2.329620 0.000000 4.726882 2.335685 2.334382 4.663999 0.000000 1.418738 3.026363 5.261363 6.229726 5.232876 0.000000 3.734306 5.449176 7.737691 8.601000 7.521434 2.476980 0.000000 2.417993 4.426231 6.557454 7.246564 6.656554 1.424384 1.412462 0.000000 1.396157 1.368342 2.800162 3.715675 3.568073 2.570405 5.025849 3.778322 0.000000 2.509540 2.958090 5.408100 6.838407 4.748636 1.420883 2.860662 2.455035 3.152467 0.000000 4.254711 5.396390 7.823852 9.037869 7.178961 2.838823 1.418996 2.434307 5.332031 2.464667 0.000000 3.769956 4.322235 6.778159 8.248341 5.886719 2.438845 2.451596 2.799825 4.554190 1.410629 1.412590 0.000000 2.418872 2.444295 2.445776 2.454155 4.100363 3.799221 6.147046 4.795432 1.424595 4.557854 6.628639 5.947692 0.000000 4.962038 6.888112 9.096000 9.746255 9.015757 3.867687 1.520118 2.547545 6.325107 4.380556 2.556597 3.850459 7.308056 0.000000 3.695609 2.797330 1.373973 1.382348 3.570295 4.986939 7.417331 6.111360 2.423869 5.492189 7.751881 6.902623 1.418774 8.648600 0.000000 3.614397 1.373341 1.367077 3.563532 1.378168 4.393522 6.822412 5.781410 2.321700 4.269373 6.728546 5.583861 2.722202 8.258838 2.319462 0.000000 2.615590 4.921775 6.790498 7.118981 7.236836 2.185018 2.170498 1.099874 4.001550 3.449375 3.429745 3.899693 4.733544 2.741041 6.129591 6.211034 0.000000 1.021771 3.271106 4.692569 4.880560 5.574195 2.061017 3.909663 2.498271 2.036508 3.375299 4.722645 4.499480 2.500840 4.894199 3.909600 4.358129 2.240939 0.000000 2.752476 2.233697 4.660264 6.358576 3.718604 2.167983 3.950412 3.437042 2.876733 1.089924 3.461523 2.195086 4.290010 5.470240 4.979051 3.411152 4.340834 3.750415 0.000000 5.350860 6.411305 8.855848 10.125886 8.068508 3.935087 2.181197 3.430188 6.415353 3.454404 1.096294 2.182108 7.722637 2.764578 8.830740 7.717622 4.337543 5.797300 4.366911 0.000000 4.665480 4.754719 7.168238 8.854555 5.929406 3.428966 3.442631 3.896260 5.249147 2.164235 2.173747 1.096443 6.671302 4.728269 7.481014 5.880933 4.996124 5.477868 2.521225 2.507012 0.000000 2.671793 3.435027 3.435900 2.739410 5.194561 4.082873 6.202326 4.796000 2.204530 5.098269 6.899833 6.423580 1.094201 7.187951 2.197729 3.816400 4.483571 2.306499 5.031505 7.992512 7.259225 0.000000 4.997343 7.119060 9.177780 9.594469 9.338812 4.128348 2.184938 2.724549 6.385404 4.901463 3.426442 4.602039 7.209183 1.104672 8.592845 8.465349 2.512619 4.732390 5.968238 3.749942 5.552189 6.947096 0.000000 5.384559 7.326443 9.495647 10.089117 9.452370 4.352454 2.179306 3.066996 6.737971 4.877111 3.098636 4.353475 7.676924 1.107567 9.020632 8.684324 3.156465 5.268818 5.945242 3.219836 5.192910 7.518232 1.781957 0.000000 5.823347 7.590237 9.875480 10.648282 9.615036 4.627888 2.179153 3.424603 7.148399 4.899654 2.711438 4.104089 8.202197 1.104195 9.510861 8.960448 3.743727 5.841865 5.973800 2.504836 4.806911 8.139747 1.786424 1.780944 0.000000 5.733998 4.709431 2.470540 1.017258 4.698660 7.048320 9.465878 8.138658 4.487844 7.527767 9.814299 8.935430 3.354053 10.660801 2.063984 3.829589 8.071876 5.831288 6.938788 10.890928 9.458381 3.746698 10.545476 11.010161 11.541447 0.000000 5.053472 4.819694 3.272509 1.015109 5.593958 6.463284 8.716669 7.322318 4.100150 7.249946 9.301639 8.644350 2.697884 9.744843 2.102672 4.410595 7.042010 4.854480 6.902181 10.397656 9.342378 2.559167 9.494428 10.058845 10.687207 1.762861 0.000000 4.806084 2.504435 3.259072 5.572635 1.015445 5.031256 7.141247 6.440904 3.863274 4.291684 6.627347 5.270480 4.679460 8.657926 4.386887 2.073261 7.151303 5.747703 3.208046 7.438980 5.166643 5.757708 9.077951 9.104455 9.172309 5.678738 6.462998 0.000000 5.628848 3.260543 2.503377 4.729075 1.015609 6.220372 8.531982 7.641487 4.385934 5.764183 8.191631 6.889969 4.679954 10.022405 3.867372 2.070978 8.182157 6.419568 4.730510 9.071782 6.890811 5.757907 10.326625 10.452130 10.628209 4.542806 5.720588 1.773972 0.000000 1.2993614 0.2420459 0.2043035 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= 181 181 181 181 181 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 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= 6640 LenP2D= 21929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.93D-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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.537661368838 -699.615670814324 -0.078009445486 -699.814068844551 -0.198398030227 -699.821751871689 -0.007683027138 -699.846508761175 -0.024756889486 -699.848265347624 -0.001756586448 -699.848384255371 -0.000118907747 -699.848401709742 -0.000017454371 -699.848403533482 -0.000001823740 -699.848410864231 -0.000007330749 -699.848410997424 -0.000000133194 -699.848411027334 -0.000000029909 -699.848411109033 -0.000000081699 -699.848411116676 -0.000000007643 -699.848411117110 -0.000000000435 -699.848411117119 -0.000000000008 -699.848411117103 0.000000000016 -699.848411117 17 6.967060237403e+02 -3.636386972969e+03 1.236556322676e+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. 2.67334845e-01 8.72888475e-01 -4.17112811e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.001121840 -0.010921991 0.001355668 0.008128833 -0.003626816 -0.001322058 -0.006642211 -0.004605910 0.000402546 -0.004267899 -0.006055124 -0.003927656 -0.001637418 0.008785101 0.005203080 0.016355044 0.018942942 -0.000495164 -0.005170836 0.003243787 0.002482472 0.000941168 -0.008168401 -0.001437868 0.000282366 -0.001675600 -0.000156679 0.009963702 -0.012453587 -0.003943190 -0.004004694 -0.002245433 0.000515488 -0.001023356 -0.008271018 -0.002052399 0.001442346 -0.005525783 -0.000047534 -0.009881455 0.005867566 0.001748365 0.007418286 -0.008346274 0.004875983 -0.002628267 0.014135691 -0.004182126 0.001340454 0.007871917 0.001959286 0.000918766 -0.003040194 0.000261020 0.000213993 0.004363600 0.001829775 -0.006609150 -0.002174110 0.000672954 0.000202896 -0.003797766 -0.000940233 -0.002476612 0.010660335 -0.000589045 0.001522884 0.003903108 0.002261232 -0.002910517 0.002696958 -0.003580456 -0.002505922 -0.003200013 0.000748635 0.005158726 -0.007393634 0.001918460 -0.003311023 0.012455175 -0.000880242 -0.009050842 -0.002473319 -0.001293802 0.009352580 0.001048793 -0.001386511 0.018942942 0.005752461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.855294041204 -699.855312944390 -0.000018903187 -699.855312530497 0.000000413893 -699.855313102527 -0.000000572030 -699.855313122180 -0.000000019653 -699.855313127433 -0.000000005253 -699.855313127684 -0.000000000251 -699.855313127710 -0.000000000026 -699.855313127693 0.000000000017 -699.855313128 9 6.964428601844e+02 -3.627820680494e+03 1.232425623777e+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 -14.030316 -14.009882 -14.002354 -13.975059 -13.974517 -9.991746 -9.978967 -9.978852 -9.943195 -9.907306 -9.894234 -9.893072 -9.892834 -9.886911 -9.886567 -9.881724 -0.912463 -0.873943 -0.849459 -0.803616 -0.777786 -0.760059 -0.697460 -0.682465 -0.655977 -0.612386 -0.589280 -0.584735 -0.545803 -0.529515 -0.506986 -0.488760 -0.471765 -0.460628 -0.430545 -0.425835 -0.415949 -0.399294 -0.397620 -0.388652 -0.388342 -0.368198 -0.366814 -0.351672 -0.343987 -0.332190 -0.312576 -0.304749 -0.294722 -0.289228 -0.242282 -0.241152 -0.207313 -0.202747 -0.191857 -0.186642 -0.166447 -0.036872 -0.025006 -0.013617 0.005398 0.055791 0.063578 0.077471 0.099278 0.103961 0.106202 0.109821 0.115837 0.123579 0.135839 0.149727 0.154161 0.157824 0.169364 0.174700 0.178581 0.181670 0.201119 0.213465 0.224312 0.232419 0.238714 0.249628 0.253764 0.259731 0.261821 0.264592 0.277007 0.297562 0.300104 0.312684 0.318563 0.324385 0.333609 0.335850 0.339573 0.349385 0.358625 0.366690 0.376308 0.379472 0.388461 0.394553 0.397817 0.403290 0.407931 0.412272 0.425299 0.426421 0.435796 0.437165 0.445049 0.456125 0.461496 0.472448 0.490179 0.499755 0.514294 0.519547 0.544053 0.562000 0.569764 0.586322 0.594755 0.615477 0.631319 0.647866 0.653580 0.659167 0.661323 0.677366 0.716381 0.729773 0.742562 0.756147 0.799338 0.801453 0.829295 0.870607 0.882880 0.894919 0.899899 0.918562 0.921315 0.942866 0.965672 0.972907 0.987993 0.997843 1.013940 1.037870 1.050148 1.077554 1.082928 1.100528 1.104261 1.153496 1.189015 1.231935 1.274209 1.294838 1.305472 1.321251 1.369980 1.394876 1.429042 1.491550 1.503048 1.570156 22.305354 22.372196 22.473633 22.530893 22.565054 22.582136 22.636836 22.669972 22.707185 22.711498 22.797495 31.463815 31.479173 31.518448 31.568365 31.589849 22.044909 22.046180 22.045999 22.045272 22.045985 15.958238 15.957497 15.958370 15.957064 15.956617 15.953884 15.953946 15.955710 15.956146 15.955240 15.954149 1.819213 1.906739 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2.421792 2.090004 1.952233 2.128092 2.514039 2.446113 2.455760 2.783892 2.567829 2.829290 2.901748 2.799093 2.572517 3.053459 2.909905 3.090311 2.962796 2.709107 2.978386 2.664963 2.959651 2.716552 2.796631 2.894872 2.683269 2.579234 2.809004 2.732500 2.664349 2.553347 2.555402 2.586565 3.147982 3.075009 2.808993 3.214851 3.271732 3.711980 3.213245 4.017279 3.995503 57.409437 57.407004 57.398863 57.399253 57.412300 57.408228 57.394875 57.389522 57.390019 57.395764 57.382539 80.070625 80.073133 80.071098 80.073571 80.070325 6.964428601843D+02 PT1388.200S 2018-01-18T22:33:42.000+01:00 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 -0.492388 -0.160272 -0.132598 -0.620140 -0.573379 0.477592 0.517447 -0.649862 0.320692 -0.349216 -0.448481 -0.215433 -0.534585 -0.826424 0.253934 -0.017477 0.231212 0.300658 0.303682 0.235623 0.222329 0.221142 0.223045 0.234448 0.226890 0.319148 0.299070 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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 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 1.15907 0.83119 0.81611 0.76191 0.96240 0.98104 1.19007 0.11865 0.17392 0.48084 1.15960 0.83046 0.87132 0.74014 1.01138 1.00733 0.95518 0.12350 0.12008 0.33889 1.15963 0.83049 0.87544 0.72041 1.09007 0.91941 0.95629 0.27559 -0.02673 0.33419 1.15905 0.83135 0.81728 0.74155 0.96788 0.97476 1.21300 0.21276 0.17201 0.55161 1.15906 0.83136 0.82193 0.72254 0.99702 0.95418 1.20532 0.17321 0.18599 0.54306 1.17441 0.81408 0.76680 0.30563 0.83673 0.92991 0.79977 -0.08226 -0.19232 0.19459 1.17443 0.81405 0.75931 0.37262 0.90167 0.91380 0.75453 -0.18916 -0.20366 0.20083 1.17431 0.81403 0.74150 0.57908 0.91025 0.91166 0.81448 0.16410 0.24367 0.28277 1.17441 0.81419 0.77820 0.22705 0.86350 0.90098 0.78310 -0.01119 -0.04155 0.18390 1.17434 0.81407 0.75068 0.55221 0.95817 0.89779 0.77524 0.08480 0.10177 0.24399 1.17437 0.81411 0.74848 0.55048 0.92725 0.90620 0.78524 0.19738 0.06641 0.26369 1.17442 0.81410 0.75491 0.52815 0.91664 0.93715 0.74866 -0.05630 0.13891 0.25350 1.17414 0.81430 0.72897 0.51588 0.88077 0.90425 0.90339 0.07686 0.21908 0.32439 1.17420 0.81432 0.72367 0.73078 0.89230 0.91385 0.92328 0.18281 0.22384 0.23443 1.17447 0.81419 0.78117 0.22682 0.89973 0.86625 0.76647 0.07660 -0.06398 0.18288 1.17444 0.81430 0.78507 0.22521 0.88530 0.86398 0.77976 0.28120 0.01190 0.18810 0.51662 0.26856 0.50053 0.20018 0.50626 0.18296 0.51642 0.25551 0.51670 0.26661 0.51268 0.27521 0.51063 0.26865 0.50738 0.25860 0.51031 0.26519 0.48822 0.18587 0.49505 0.19517 0.49036 0.18781 0.49006 0.18523 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 -0.475187 -0.157881 -0.134801 -0.641250 -0.593671 0.452667 0.501569 -0.635858 0.327398 -0.353050 -0.433624 -0.210135 -0.542046 -0.813488 0.275402 -0.009272 0.214819 0.299285 0.310777 0.228074 0.216693 0.212115 0.220717 0.234014 0.224500 0.325913 0.309781 0.321835 0.324703 0.00000 4.31572036e-01 9.16470051e-01 8.71452931e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0969 2.3294 0.0022 2.5748 -77.9254 -70.1633 -102.1001 2.6003 -0.2835 1.1708 5.4709 13.2330 -18.7039 2.6003 -0.2835 1.1708 50.0381 -9.5303 9.9494 51.8841 30.0384 2.0948 2.5935 0.4527 1.1638 1.6319 -4862.8989 -858.1431 -121.7687 155.5701 45.8767 -16.5839 -4.3746 71.2851 -24.5882 -846.1999 -1038.2061 -231.5812 -2.7762 11.9634 -23.0091 0 -699.8553131 4.793E-9 5.422E-5 4.0674447,9.8384129,-13.9058576,1.9332684,-0.2107466,0.8704967 C01 [X(C11H13N5)] 0.431572 0.9164701 0.0008715 @ -0.000022793 -0.000136784 0.000016679 0.000077809 -0.000003065 -0.000049526 -0.000082593 -0.000007147 0.000040675 -0.000035246 0.000045546 0.000013735 0.000020966 -0.000072964 -0.000130381 0.000156501 0.000178870 -0.000042346 0.000008078 0.000096382 -0.000006075 -0.000059751 -0.000146274 0.000019254 -0.000079413 0.000038033 0.000088457 -0.000007991 -0.000092601 -0.000014168 0.000075344 -0.000068459 -0.000014463 -0.000076189 0.000017488 0.000000690 -0.000017047 0.000022929 -0.000005621 -0.000072165 0.000051296 0.000010567 0.000128784 -0.000001667 -0.000090737 -0.000001938 -0.000013122 0.000075332 0.000016789 0.000060534 0.000010019 -0.000003490 0.000016639 0.000017074 0.000013512 0.000024282 0.000019842 -0.000032069 -0.000006872 0.000001421 0.000007792 -0.000010738 -0.000005992 -0.000014056 0.000028386 -0.000028781 0.000029556 0.000007073 -0.000016528 -0.000004657 -0.000017682 -0.000011574 0.000008279 -0.000024113 0.000011448 -0.000014788 -0.000045381 -0.000008697 -0.000006457 -0.000002582 0.000022266 -0.000011956 0.000031121 0.000042429 -0.000000815 0.000030870 0.000035003 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241925 EM64L-G09RevD.01 18-Jan-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:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22620.inp" -scrdir="/scratch/" chk=000241925-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 000241925 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| 0.000176 0.000055 0.154865 0.032155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.255140e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.0969327141 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:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391823 0.000000 4.196149 2.455956 0.000000 4.870044 4.178210 2.329619 0.000000 4.726881 2.335684 2.334381 4.663999 0.000000 1.418737 3.026363 5.261363 6.229726 5.232876 0.000000 3.734305 5.449176 7.737691 8.601000 7.521434 2.476980 0.000000 2.417993 4.426232 6.557454 7.246565 6.656553 1.424385 1.412462 0.000000 1.396157 1.368342 2.800162 3.715675 3.568073 2.570405 5.025849 3.778322 0.000000 2.509539 2.958090 5.408100 6.838407 4.748636 1.420883 2.860662 2.455034 3.152466 0.000000 4.254710 5.396391 7.823852 9.037869 7.178961 2.838823 1.418996 2.434306 5.332031 2.464667 0.000000 3.769955 4.322235 6.778158 8.248341 5.886718 2.438845 2.451596 2.799824 4.554189 1.410629 1.412590 0.000000 2.418873 2.444295 2.445776 2.454155 4.100362 3.799221 6.147046 4.795432 1.424595 4.557853 6.628639 5.947692 0.000000 4.962037 6.888113 9.096000 9.746255 9.015756 3.867687 1.520118 2.547544 6.325106 4.380556 2.556597 3.850459 7.308056 0.000000 3.695609 2.797330 1.373973 1.382348 3.570294 4.986939 7.417331 6.111361 2.423869 5.492189 7.751881 6.902623 1.418774 8.648600 0.000000 3.614397 1.373340 1.367077 3.563532 1.378168 4.393521 6.822412 5.781410 2.321701 4.269373 6.728546 5.583860 2.722202 8.258838 2.319462 0.000000 2.615590 4.921775 6.790498 7.118981 7.236836 2.185018 2.170497 1.099874 4.001550 3.449375 3.429744 3.899693 4.733544 2.741040 6.129592 6.211034 0.000000 1.021771 3.271107 4.692569 4.880561 5.574195 2.061017 3.909662 2.498271 2.036508 3.375299 4.722645 4.499479 2.500841 4.894198 3.909600 4.358129 2.240939 0.000000 2.752475 2.233697 4.660264 6.358576 3.718604 2.167983 3.950413 3.437042 2.876733 1.089924 3.461523 2.195086 4.290009 5.470241 4.979051 3.411152 4.340834 3.750415 0.000000 5.350860 6.411306 8.855848 10.125886 8.068508 3.935087 2.181197 3.430187 6.415353 3.454405 1.096295 2.182109 7.722637 2.764578 8.830740 7.717622 4.337542 5.797300 4.366912 0.000000 4.665479 4.754719 7.168237 8.854555 5.929406 3.428965 3.442631 3.896259 5.249146 2.164234 2.173747 1.096443 6.671301 4.728269 7.481013 5.880932 4.996124 5.477867 2.521225 2.507013 0.000000 2.671793 3.435027 3.435900 2.739410 5.194560 4.082873 6.202326 4.796001 2.204530 5.098269 6.899833 6.423579 1.094201 7.187951 2.197728 3.816399 4.483572 2.306500 5.031505 7.992512 7.259224 0.000000 4.997343 7.119060 9.177779 9.594469 9.338812 4.128348 2.184938 2.724549 6.385404 4.901463 3.426442 4.602039 7.209183 1.104671 8.592845 8.465349 2.512618 4.732390 5.968238 3.749941 5.552188 6.947097 0.000000 5.384559 7.326444 9.495646 10.089118 9.452370 4.352454 2.179305 3.066996 6.737971 4.877111 3.098635 4.353475 7.676924 1.107567 9.020632 8.684324 3.156464 5.268817 5.945242 3.219835 5.192910 7.518233 1.781957 0.000000 5.823347 7.590238 9.875480 10.648283 9.615036 4.627889 2.179153 3.424603 7.148399 4.899655 2.711439 4.104090 8.202197 1.104196 9.510862 8.960449 3.743727 5.841865 5.973801 2.504836 4.806912 8.139748 1.786424 1.780943 0.000000 5.733999 4.709431 2.470541 1.017259 4.698660 7.048320 9.465879 8.138659 4.487845 7.527767 9.814299 8.935430 3.354054 10.660801 2.063984 3.829590 8.071877 5.831289 6.938789 10.890929 9.458380 3.746698 10.545477 11.010162 11.541448 0.000000 5.053473 4.819694 3.272508 1.015109 5.593958 6.463284 8.716670 7.322318 4.100151 7.249946 9.301639 8.644350 2.697885 9.744843 2.102672 4.410595 7.042011 4.854481 6.902181 10.397656 9.342378 2.559167 9.494429 10.058845 10.687208 1.762861 0.000000 4.806084 2.504435 3.259072 5.572635 1.015445 5.031256 7.141248 6.440905 3.863275 4.291684 6.627348 5.270480 4.679460 8.657927 4.386887 2.073261 7.151304 5.747703 3.208046 7.438980 5.166642 5.757708 9.077951 9.104455 9.172310 5.678739 6.462998 0.000000 5.628848 3.260542 2.503378 4.729075 1.015609 6.220371 8.531982 7.641487 4.385934 5.764183 8.191631 6.889969 4.679954 10.022405 3.867373 2.070978 8.182157 6.419568 4.730510 9.071782 6.890810 5.757907 10.326625 10.452130 10.628210 4.542806 5.720588 1.773972 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:14,12,11,10,8,13,7,6,15,9,16,4,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s6s7;s1s2;s6;s7;s10s11;s9;s7;s3s4s13;s2s3s5;s8;s1;s10;s11;s12;s13;s14;s14;s14;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2993616 0.2420459 0.2043035 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= 6640 LenP2D= 21929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.93D-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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.556232844668 -699.630735009203 -0.074502164535 -699.820267434693 -0.189532425490 -699.819657481118 0.000609953575 -699.853618400336 -0.033960919218 -699.855129782557 -0.001511382221 -699.855239807051 -0.000110024494 -699.855264179921 -0.000024372871 -699.855308944580 -0.000044764658 -699.855308625098 0.000000319482 -699.855309251645 -0.000000626547 -699.855309271553 -0.000000019908 -699.855309292019 -0.000000020466 -699.855309292430 -0.000000000412 -699.855309292504 -0.000000000074 -699.855309292498 0.000000000006 -699.855309292 16 6.964428851135e+02 -3.627820774382e+03 1.232425647262e+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= 6.17D+02 1.90D+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= 1.14D+02 2.46D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 3.81D-01 5.64D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 1.29D-04 1.05D-03. 65 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 2.97D-08 2.95D-05. 10 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 2.59D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 6.65D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.680 -8.775 177.164 -0.252 -0.133 67.459 466.912 -24.045 372.256 -0.192 -0.077 100.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1434.900S 2018-01-18T22:39:53.000+01:00 -14.03032 -14.00988 -14.00236 -13.97506 -13.97452 -9.99175 -9.97897 -9.97885 -9.94319 -9.90730 -9.89423 -9.89307 -9.89283 -9.88691 -9.88657 -9.88172 -0.91246 -0.87394 -0.84946 -0.80362 -0.77779 -0.76006 -0.69746 -0.68246 -0.65598 -0.61239 -0.58928 -0.58474 -0.54580 -0.52951 -0.50699 -0.48876 -0.47177 -0.46063 -0.43054 -0.42584 -0.41595 -0.39929 -0.39762 -0.38865 -0.38834 -0.36820 -0.36681 -0.35167 -0.34399 -0.33219 -0.31258 -0.30475 -0.29472 -0.28923 -0.24228 -0.24115 -0.20731 -0.20275 -0.19186 -0.18664 -0.16645 -0.03687 -0.02501 -0.01362 0.00540 0.05579 0.06358 0.07747 0.09928 0.10396 0.10620 0.10982 0.11583 0.12358 0.13583 0.14973 0.15416 0.15782 0.16936 0.17470 0.17858 0.18167 0.20112 0.21346 0.22431 0.23241 0.23870 0.24962 0.25376 0.25973 0.26178 0.26459 0.27700 0.29756 0.30011 0.31267 0.31856 0.32439 0.33361 0.33584 0.33957 0.34938 0.35862 0.36669 0.37630 0.37948 0.38846 0.39455 0.39781 0.40329 0.40792 0.41226 0.42531 0.42644 0.43580 0.43717 0.44505 0.45613 0.46149 0.47245 0.49017 0.49975 0.51429 0.51955 0.54405 0.56201 0.56976 0.58631 0.59475 0.61547 0.63132 0.64786 0.65358 0.65916 0.66133 0.67737 0.71637 0.72978 0.74256 0.75615 0.79933 0.80144 0.82929 0.87061 0.88287 0.89490 0.89990 0.91856 0.92131 0.94287 0.96567 0.97291 0.98798 0.99783 1.01393 1.03786 1.05015 1.07755 1.08293 1.10052 1.10426 1.15349 1.18900 1.23192 1.27420 1.29483 1.30546 1.32124 1.36997 1.39487 1.42903 1.49155 1.50302 1.57015 22.30535 22.37220 22.47363 22.53089 22.56505 22.58214 22.63684 22.66997 22.70718 22.71150 22.79750 31.46381 31.47917 31.51845 31.56836 31.58985 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 -0.475181 -0.157826 -0.134773 -0.641251 -0.593685 0.452699 0.501627 -0.635866 0.327326 -0.353134 -0.433641 -0.210154 -0.542025 -0.813516 0.275394 -0.009288 0.214826 0.299283 0.310801 0.228078 0.216702 0.212119 0.220721 0.234021 0.224503 0.325914 0.309783 0.321837 0.324706 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 -0.175899 -0.157826 -0.134773 -0.005554 0.052858 0.452699 0.501627 -0.421040 0.327326 -0.042333 -0.205563 0.006548 -0.329906 -0.134271 0.275394 -0.009288 0.00000 4.38088937e-01 -9.12931849e-01 2.82875762e-02 2.74679810e+02 -8.77530640e+00 1.77164289e+02 -2.51846654e-01 -1.32585493e-01 6.74586654e+01 -4.0532 -0.0004 0.0001 0.0007 2.8796 5.1794 25.2926 30.2996 45.8901 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 25.0201 29.8515 45.8702 94.1680 160.5854 190.1865 207.8538 212.3251 217.3934 249.6064 254.4749 320.5375 372.4440 374.1023 427.1335 441.5836 463.6082 482.8627 513.4652 523.0217 541.1615 550.1471 573.9997 604.9666 628.2116 664.6069 675.2502 702.4866 704.8519 751.6167 759.9316 796.4721 800.8195 867.6767 897.4201 912.3549 919.5237 950.9387 984.9379 993.9090 1003.6451 1014.4332 1046.5739 1089.7189 1111.8608 1128.3570 1177.2213 1178.1318 1212.0512 1277.8673 1312.2768 1325.3125 1366.1227 1395.5425 1400.9129 1426.2942 1443.4314 1472.3514 1474.2605 1480.7995 1497.3562 1519.0069 1569.4554 1578.8494 1601.1911 1609.1861 1617.9107 1628.7340 2973.9750 3055.1031 3083.0577 3090.3531 3120.4510 3144.1713 3144.8069 3198.4628 3538.5553 3556.3978 3567.1562 3712.7596 3727.3427 1.1091 3.0264 5.2567 4.6846 4.3167 4.5627 4.5000 4.0327 4.3218 4.9751 3.8854 2.9230 1.1963 3.0524 1.2043 2.7819 2.8738 1.0691 5.0916 1.0583 6.7329 2.0832 7.3402 1.7129 6.0148 3.8456 3.5444 2.1197 5.7562 3.0832 5.6086 1.3963 3.1227 1.4556 3.3796 1.3889 7.6478 2.0059 5.3274 1.3136 1.6090 2.0145 1.5531 1.5253 2.4319 2.5864 1.0986 1.5549 1.7556 2.4501 1.6895 4.9153 3.4288 1.2323 4.3387 3.3497 3.2270 1.4621 1.0676 1.9951 2.3762 4.1903 3.6007 2.5634 1.7134 3.0186 2.6134 2.5757 1.0384 1.0953 1.0992 1.0910 1.0868 1.0927 1.0964 1.0945 1.0752 1.0447 1.0440 1.1047 1.1058 0.0004 0.0016 0.0065 0.0245 0.0656 0.0972 0.1145 0.1071 0.1203 0.1826 0.1482 0.1769 0.0978 0.2517 0.1294 0.3196 0.3639 0.1469 0.7909 0.1706 1.1617 0.3715 1.4249 0.3694 1.3986 1.0008 0.9522 0.6163 1.6849 1.0262 1.9083 0.5219 1.1799 0.6457 1.6036 0.6812 3.8099 1.0687 3.0450 0.7645 0.9549 1.2214 1.0023 1.0672 1.7714 1.9402 0.8970 1.2716 1.5195 2.3573 1.7142 5.0867 3.7703 1.4141 5.0168 4.0149 3.9614 1.8674 1.3671 2.5776 3.1389 5.6966 5.2255 3.7649 2.5881 4.6054 4.0305 4.0257 5.4111 6.0235 6.1561 6.1387 6.2348 6.3647 6.3883 6.5971 7.9320 7.7851 7.8272 8.9716 9.0518 0.3820 0.0766 0.7050 0.3884 0.3700 4.9359 11.8967 1.0837 0.4226 1.6261 9.7975 9.6151 184.7938 2.3388 289.0934 3.2849 1.3061 104.7434 2.6475 20.4877 2.3667 21.0148 6.1562 40.5600 2.1283 2.2776 9.6616 21.8681 1.9680 1.1101 0.3589 31.3728 127.3378 19.0595 1.3410 10.1173 0.6484 11.1387 5.7493 3.9212 1.3128 1.4312 20.2498 10.6390 1.1481 6.0781 0.9241 5.9182 78.0016 16.9635 37.3863 74.6807 3.5407 15.1494 24.0061 115.2135 16.2361 120.4198 22.1686 90.2924 263.6662 466.7553 806.6944 296.7982 545.0339 241.1373 296.0910 45.7662 44.9650 25.1706 12.6668 30.8224 9.5700 12.6331 27.8170 15.0636 15.0436 98.1081 86.0711 30.7036 41.0767 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.05 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