Gaussian 09 GINC-KIMIK2078 CBGUSER 000270566 EM64L-G09RevD.01 16-Mar-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 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32064.inp" -scrdir="/scratch/" chk=000270566.chk nprocshared=4 mem=3GB #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 000270566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 4 11 12 4 5 6 7 10 12 8 13 9 14 9 15 17 11 16 18 1.3912 1.328 1.1558 1.4261 1.4365 1.4288 1.4341 1.3782 1.4362 1.3724 1.0912 1.3708 1.0922 1.4274 1.0905 1.0908 1.4335 1.0895 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 3 3 3 10 3 3 8 4 4 9 6 6 9 7 7 8 5 5 11 1 1 10 1 3 3 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 11 5 6 6 3 7 7 10 12 12 8 13 13 9 14 14 9 15 15 8 17 17 11 16 16 10 18 18 118.6114 117.1973 118.9236 123.8792 122.1453 118.1321 119.7226 120.1227 119.9351 119.9422 120.2162 118.9731 120.8107 119.7257 118.114 122.1604 120.7536 120.6877 118.5587 120.6584 120.7472 118.5944 118.6399 121.8894 119.4706 123.2833 117.1846 119.532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 2 2 12 12 5 5 13 13 -1 -2 180.2774 estimate D2E/DX2|estimate D2E/DX2 180.0039 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 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 6 6 15 15 5 5 16 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 3 7 10 18 1 7 1 7 10 12 10 12 8 13 8 13 9 14 9 14 11 16 11 16 9 15 9 15 8 17 8 17 7 17 7 17 1 18 1 18 0.0001 -179.9998 0.0006 -179.9996 -0.0007 179.9991 179.9992 -0.0009 0.0007 179.9997 -179.9993 -0.0003 0.0004 -179.9996 -179.9996 0.0004 -179.9994 0.0005 0.0007 -179.9994 -0.0001 179.9994 -179.9991 0.0004 0.0003 -179.9999 -179.9997 0.0001 0.0 -180.0 -179.9999 0.0001 -0.0005 179.9995 179.9997 -0.0003 -0.0006 179.9996 179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3400 LenP2D= 12494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01610 0.01665 0.01693 0.01726 0.01871 0.01882 0.01937 0.01952 0.01992 0.02080 0.02089 0.02095 0.02168 0.02245 0.02281 0.07405 0.13672 0.15986 0.16000 0.16000 0.16006 0.16022 0.21966 0.22193 0.22508 0.24305 0.24491 0.24930 0.25489 0.33213 0.33806 0.34562 0.34685 0.34740 0.34768 0.34880 0.38609 0.39126 0.39157 0.40042 0.40691 0.41433 0.45227 0.48452 0.48995 0.50689 0.55630 1.14251 RFO step: Lambda=-2.87028848D-06 EMin= 1.61021725D-02 1 2 3 0.00088792 0.00000107 0.00000000 0.00000106 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.62946 2.54496 2.25997 2.73937 2.73132 2.70248 2.70455 2.65298 2.72036 2.63980 2.07080 2.63794 2.06729 2.70552 2.06944 2.06939 2.70089 2.06601 2.07099 2.05444 2.04355 2.08316 2.15647 2.14456 2.05764 2.08098 2.08239 2.10124 2.09955 2.09608 2.08365 2.10345 2.09956 2.05016 2.13347 2.10573 2.09237 2.08508 2.10086 2.09663 2.08569 2.07711 2.10828 2.09779 2.16431 2.02983 2.08904 3.13319 3.14196 0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00010 0.00039 0.00008 0.00040 0.00002 0.00018 0.00014 0.00040 0.00009 0.00032 0.00005 0.00037 0.00001 0.00018 0.00005 0.00005 -0.00007 0.00004 -0.00003 0.00003 -0.00005 0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00003 0.00006 -0.00003 0.00005 0.00003 -0.00008 0.00005 0.00002 -0.00007 -0.00006 -0.00005 0.00010 0.00001 -0.00007 0.00006 0.00007 -0.00010 0.00003 -0.00007 -0.00008 0.00016 0.00015 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00017 0.00027 0.00015 0.00002 -0.00011 -0.00010 0.00014 -0.00006 0.00014 0.00002 0.00011 0.00002 -0.00009 0.00002 0.00001 -0.00014 0.00002 -0.00002 -0.00012 0.00000 0.00003 -0.00003 0.00006 -0.00002 -0.00005 -0.00006 0.00005 0.00001 -0.00002 0.00005 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00010 0.00009 -0.00003 -0.00008 0.00011 0.00003 -0.00013 0.00010 0.00009 -0.00009 0.00000 -0.00082 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00076 -0.00006 0.00096 -0.00005 0.00031 0.00033 0.00079 0.00011 0.00058 0.00012 0.00066 0.00001 0.00026 0.00011 0.00010 -0.00035 0.00010 -0.00007 0.00011 -0.00024 -0.00001 0.00025 0.00018 0.00016 -0.00034 -0.00012 0.00039 -0.00027 0.00028 0.00028 -0.00057 0.00026 0.00024 -0.00050 -0.00025 -0.00045 0.00071 0.00006 -0.00056 0.00050 0.00039 -0.00070 0.00031 -0.00033 -0.00069 0.00102 0.00280 -0.00199 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00031 0.00093 0.00021 0.00111 -0.00003 0.00020 0.00023 0.00094 0.00005 0.00071 0.00014 0.00077 0.00003 0.00017 0.00013 0.00011 -0.00049 0.00012 -0.00010 -0.00001 -0.00024 0.00002 0.00022 0.00024 0.00014 -0.00038 -0.00017 0.00044 -0.00026 0.00026 0.00033 -0.00059 0.00031 0.00021 -0.00052 -0.00024 -0.00056 0.00079 0.00003 -0.00064 0.00061 0.00042 -0.00083 0.00041 -0.00024 -0.00078 0.00102 0.00198 -0.00202 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 2.62915 2.54589 2.26017 2.74048 2.73129 2.70269 2.70477 2.65392 2.72041 2.64051 2.07093 2.63872 2.06732 2.70569 2.06956 2.06950 2.70040 2.06613 2.07089 2.05443 2.04331 2.08318 2.15670 2.14480 2.05778 2.08060 2.08222 2.10168 2.09929 2.09634 2.08398 2.10286 2.09986 2.05037 2.13295 2.10549 2.09182 2.08587 2.10090 2.09599 2.08630 2.07753 2.10746 2.09820 2.16407 2.02905 2.09006 3.13517 3.13994 0.00001 -3.14159 -0.00002 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14155 -3.14159 0.00003 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -0.00002 3.14159 3.14154 -0.00003 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00003 -3.14158 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000104 0.004832 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528437e-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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 4 11 12 4 5 6 7 10 12 8 13 9 14 9 15 17 11 16 18 1.3914 1.3467 1.1959 1.4496 1.4454 1.4301 1.4312 1.4039 1.4396 1.3969 1.0958 1.3959 1.094 1.4317 1.0951 1.0951 1.4293 1.0933 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 4 5 1 1 3 3 3 10 3 3 8 4 4 9 6 6 9 7 7 8 5 5 11 1 1 10 1 3 3 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 11 5 6 6 3 7 7 10 12 12 8 13 13 9 14 14 9 15 15 8 17 17 11 16 16 10 18 18 117.7107 117.0869 119.3563 123.5568 122.8742 117.8944 119.2314 119.3124 120.3923 120.2954 120.0963 119.3846 120.5191 120.2958 117.4656 122.2386 120.6495 119.8842 119.4663 120.3706 120.1283 119.5011 119.0098 120.7958 120.1943 124.006 116.3007 119.6932 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 A29 2 12 5 13 -1 179.5185 -DE/DX|=|0.0001 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 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 13 13 4 4 14 14 6 6 15 15 5 5 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 3 7 10 18 1 7 1 7 10 12 10 12 8 13 8 13 9 14 9 14 11 16 11 16 9 15 9 15 8 17 8 17 7 17 7 17 1 18 1 -0.0001 -180.0001 0.0002 180.0 0.0002 180.0001 180.0001 0.0 -0.0003 -180.0006 -180.0002 -0.0005 0.0 180.0 -180.0001 -0.0001 -180.0001 -0.0001 0.0 -180.0 0.0003 180.0001 180.0007 0.0004 0.0 180.0 -180.0 0.0001 0.0 -180.0 180.0 0.0 0.0 180.0 -180.0 0.0 -0.0003 -180.0001 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 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AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.500794 0.000000 2.495439 3.586614 0.000000 1.391450 4.950041 1.449612 0.000000 2.865452 2.635451 1.445353 2.469510 0.000000 3.778531 3.722616 1.430093 2.485790 2.533638 0.000000 2.418215 6.061742 2.485143 1.431184 3.782496 2.849604 0.000000 4.232397 5.091350 2.449511 2.841774 3.795390 1.396922 2.453430 0.000000 3.700465 6.118557 2.843914 2.452064 4.287631 2.457694 1.395940 1.431698 0.000000 2.451426 3.560023 2.459020 2.793519 1.403898 3.792289 4.224615 4.906874 5.083065 0.000000 1.346736 4.918692 2.804649 2.343630 2.441282 4.232397 3.641300 5.030994 4.794901 1.429251 0.000000 4.304875 1.195923 2.503325 3.800357 1.439552 2.964572 4.986753 4.360594 5.206643 2.466220 3.766310 0.000000 4.674352 3.064011 2.187204 3.477768 2.777954 1.095818 3.945421 2.169548 3.454498 4.169311 4.902765 2.633772 0.000000 2.599664 7.046547 3.462232 2.165471 4.633668 3.943170 1.093963 3.460653 2.185100 4.820073 3.941691 5.930313 5.038965 0.000000 5.327120 5.562720 3.443243 3.936778 4.690508 2.162185 3.437741 1.095100 2.188948 5.894107 6.107030 5.021505 2.499044 4.361290 0.000000 3.422678 3.560082 3.460200 3.885833 2.176657 4.701386 5.316618 5.902719 6.161175 1.093284 2.193120 2.706937 4.906155 5.883782 6.846365 0.000000 4.580345 7.150283 3.938857 3.446864 5.382703 3.441278 2.163889 2.189303 1.095073 6.150055 5.764265 6.277127 4.348884 2.529264 2.509648 7.234286 0.000000 2.079098 5.745905 3.900474 3.324224 3.433599 5.327643 4.496205 6.089634 5.744631 2.189886 1.095921 4.651766 5.988459 4.591584 7.173612 2.521983 6.655866 0.000000 1.4700164 0.9314826 0.5701833 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3397 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.361085483199 -493.367529584783 -0.006444101584 -493.424568132808 -0.057038548025 -493.313339745202 0.111228387606 -493.475722391127 -0.162382645925 -493.481718367274 -0.005995976147 -493.481946195373 -0.000227828099 -493.481977674733 -0.000031479360 -493.481982287323 -0.000004612590 -493.481909842152 0.000072445171 -493.481909611178 0.000000230974 -493.481909971880 -0.000000360702 -493.481909988877 -0.000000016997 -493.481910006254 -0.000000017377 -493.481910007151 -0.000000000897 -493.481910007202 -0.000000000051 -493.481910007212 -0.000000000010 -493.481910007216 -0.000000000004 -493.481910007 18 4.914481315288e+02 -2.326812533991e+03 7.517370555992e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02398968e-01 2.40905719e-01 1.14922099e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.017465150 0.001621224 0.000000048 0.062748284 -0.063517754 0.000000675 0.001137832 -0.008069717 0.000000232 -0.007572880 0.012089502 -0.000001424 0.001133748 -0.018124339 0.000004632 0.019469235 0.001433089 0.000000217 0.007405561 0.019313332 -0.000000266 -0.016475898 -0.005970658 -0.000000211 -0.009263501 -0.017002473 0.000000405 0.002280855 0.021785867 -0.000000040 0.014698393 0.002859914 -0.000000759 -0.059060357 0.059819364 -0.000003661 0.001958000 -0.002661649 0.000000095 0.000448520 0.001666472 0.000000073 0.000134853 -0.003410429 0.000000107 0.002714800 -0.000497514 -0.000000044 -0.003234879 0.000247091 -0.000000014 -0.001057417 -0.001581323 -0.000000065 0.063517754 0.018352515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -493.487247775380 -493.487787142267 -0.000539366888 -493.487756137480 0.000031004788 -493.487798853210 -0.000042715731 -493.487806270148 -0.000007416938 -493.487807401291 -0.000001131142 -493.487731271537 0.000076129754 -493.487731338668 -0.000000067131 -493.487731321709 0.000000016958 -493.487731393179 -0.000000071470 -493.487731396958 -0.000000003779 -493.487731397007 -0.000000000048 -493.487731397044 -0.000000000038 -493.487731397052 -0.000000000007 -493.487731397 14 4.909762927566e+02 -2.316315626982e+03 7.467759653483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.036023 -14.023107 -9.979248 -9.967454 -9.966044 -9.961278 -9.954690 -9.948403 -9.933453 -9.932371 -9.932110 -9.926981 -0.890719 -0.856158 -0.797816 -0.773616 -0.708099 -0.696805 -0.632589 -0.596587 -0.582646 -0.518807 -0.493767 -0.487374 -0.434568 -0.429999 -0.407681 -0.401354 -0.398979 -0.392460 -0.348057 -0.339942 -0.335073 -0.327211 -0.319441 -0.312285 -0.284990 -0.255071 -0.232478 -0.226091 -0.123021 -0.073297 -0.056664 -0.032295 -0.001466 0.040532 0.076844 0.089381 0.102777 0.117964 0.119270 0.129773 0.133352 0.141323 0.168991 0.185779 0.193117 0.221409 0.222498 0.234385 0.239436 0.249919 0.260861 0.269440 0.279558 0.282618 0.308539 0.320932 0.324163 0.332876 0.334954 0.336296 0.353279 0.355631 0.363640 0.374169 0.380880 0.388945 0.389301 0.414164 0.415342 0.427191 0.433155 0.445348 0.470631 0.474861 0.506432 0.525489 0.551442 0.565600 0.589304 0.599367 0.607152 0.607700 0.640418 0.647374 0.654805 0.703964 0.736344 0.769432 0.777369 0.835816 0.855699 0.908866 0.930487 0.942085 0.950132 0.977253 0.986423 1.040902 1.102788 1.120298 1.138737 1.168867 1.189594 1.276675 1.325102 1.362775 1.430882 1.471645 22.238413 22.451643 22.502436 22.550825 22.583752 22.610682 22.647640 22.661310 22.711479 22.753367 31.471850 31.520935 22.047952 22.045860 15.954540 15.947221 15.953724 15.955238 15.952843 15.953895 15.955434 15.954282 15.955809 15.954190 1.803364 2.210557 1.621044 1.660741 1.678188 1.659763 1.688743 1.600370 1.442367 1.401499 1.370779 1.416970 1.292046 1.497110 1.349214 1.370141 1.002985 1.326306 1.234134 1.462890 1.431306 1.105679 1.963735 1.526878 1.353575 1.191182 1.297498 1.898095 1.607349 1.472863 1.479869 1.889411 1.835994 1.755627 1.538201 1.289604 1.200373 2.007748 1.172406 1.240161 1.396342 1.316025 1.433865 1.316340 1.158881 1.549544 1.919777 1.258426 1.079128 1.455357 1.240114 1.284457 1.306847 1.594414 1.732559 1.749669 1.371638 1.957311 1.401613 2.291637 1.477183 1.590341 1.880617 1.405242 2.047013 1.507555 2.102121 2.131133 1.516698 2.030368 2.078285 1.828874 1.526648 1.984497 1.579193 2.823414 2.469877 2.053624 2.193637 2.237019 1.937900 3.343693 2.243149 2.477632 1.985149 2.191730 2.448931 2.123532 2.333261 4.006105 2.710790 2.909207 2.782570 2.654558 2.878819 2.924932 2.960168 3.337435 2.759676 2.895325 2.626108 2.842810 2.762235 2.863025 3.194025 3.635810 3.017084 3.708534 57.413730 57.407796 57.408687 57.400709 57.412006 57.402818 57.399779 57.398511 57.391121 57.378876 80.058783 80.068578 4.909762927566D+02 PT444.800S 2018-03-16T20:40:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H -0.002846 0.016553 0.250997 -0.055050 0.319948 -0.351780 -0.300428 -0.240083 -0.210142 -0.305262 -0.372123 -0.264939 0.258113 0.268696 0.240060 0.258259 0.241046 0.248982 0.00000 -9.96128 -9.95469 -9.94840 -9.93345 -9.93237 -9.93211 -9.92698 -0.89072 -0.85616 -0.79782 -0.77362 -0.70810 -0.69680 -0.63259 -0.59659 -0.58265 -0.51881 -0.49377 -0.48737 -0.43457 -0.43000 -0.40768 -0.40135 -0.39898 -0.39246 -0.34806 -0.33994 -0.33507 -0.32721 -0.31944 -0.31228 -0.28499 -0.25507 -0.23248 -0.22609 -0.12302 -0.07330 -0.05666 -0.03230 -0.00147 0.04053 0.07684 0.08938 0.10278 0.11796 0.11927 0.12977 0.13335 0.14132 0.16899 0.18578 0.19312 0.22141 0.22250 0.23439 0.23944 0.24992 0.26086 0.26944 0.27956 0.28262 0.30854 0.32093 0.32416 0.33288 0.33495 0.33630 0.35328 0.35563 0.36364 0.37417 0.38088 0.38895 0.38930 0.41416 0.41534 0.42719 0.43315 0.44535 0.47063 0.47486 0.50643 0.52549 0.55144 0.56560 0.58930 0.59937 0.60715 0.60770 0.64042 0.64737 0.65481 0.70396 0.73634 0.76943 0.77737 0.83582 0.85570 0.90887 0.93049 0.94208 0.95013 0.97725 0.98642 1.04090 1.10279 1.12030 1.13874 1.16887 1.18959 1.27667 1.32510 1.36278 1.43088 1.47165 22.23841 22.45164 22.50244 22.55082 22.58375 22.61068 22.64764 22.66131 22.71148 22.75337 31.47185 31.52094 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 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-0.10073 0.21586 1.17437 0.81400 0.75256 0.56454 0.94010 0.91930 0.75880 0.09316 0.10262 0.23409 1.17441 0.81401 0.75772 0.54405 0.91837 0.94638 0.74196 0.11647 0.05872 0.22329 1.17442 0.81411 0.75697 0.54038 0.91893 0.94151 0.73932 -0.01689 0.13011 0.23840 1.17443 0.81414 0.75733 0.53953 0.94347 0.91544 0.74216 0.12676 -0.03672 0.23994 1.17439 0.81399 0.75522 0.56607 0.95399 0.90805 0.74797 0.17415 -0.02804 0.22935 1.17442 0.81416 0.77094 0.49572 0.87212 0.96469 0.74656 0.13452 0.16831 0.21898 1.17458 0.81359 0.78554 0.33873 0.86794 0.87145 0.79191 0.19564 0.20444 0.20744 0.51223 0.23128 0.51080 0.22208 0.51463 0.24776 0.51102 0.23347 0.51462 0.24659 0.51491 0.23486 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H -0.013568 -0.010282 0.261396 -0.051392 0.317599 -0.353544 -0.295378 -0.237257 -0.216478 -0.295157 -0.360425 -0.251274 0.256496 0.267123 0.237609 0.255507 0.238794 0.250231 0.00000 -8.25602443e-01 2.46413857e-01 1.38563096e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0985 0.6263 0.0004 2.1899 -69.2842 -67.7928 -71.7850 15.4092 0.0010 -0.0007 0.3365 1.8279 -2.1644 15.4092 0.0010 -0.0007 -60.3620 -0.1756 -0.0050 -6.3353 29.5783 0.0008 5.7143 1.1844 0.0007 -0.0017 -1520.9054 -936.9090 -77.2370 134.1669 0.0100 99.5918 0.0045 -0.0051 0.0116 -443.9629 -282.2768 -189.8539 -0.0036 0.0004 -10.0631 0 -493.4877314 6.411E-9 1.765E-4 0.2501682,1.3589887,-1.6091569,11.456353,0.0007575,-0.0005433 C01 [X(C10H6N2)] -0.8256024 0.2464139 0.0001386 @ -0.000421001 -0.000188589 0.000001343 0.000109356 0.000000553 0.000014372 0.000280878 -0.000182292 0.000000806 -0.000059811 0.000506543 -0.000001391 -0.000076084 -0.000315929 0.000013010 0.000229394 0.000025898 0.000000245 0.000035404 0.000296230 0.000000086 -0.000255514 -0.000212269 0.000000068 -0.000153965 -0.000254325 0.000000077 -0.000137255 0.000432476 0.000001160 0.000606416 0.000120846 -0.000002131 -0.000049631 -0.000053329 -0.000027986 0.000006479 -0.000074038 -0.000000014 -0.000041795 -0.000032326 -0.000000122 0.000065062 -0.000075976 -0.000000064 0.000051744 -0.000035878 0.000000614 -0.000056771 0.000040201 -0.000000026 -0.000132905 0.000002204 -0.000000048 148.12040000000002 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000270566 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H6N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9131.inp" -scrdir="/scratch/" chk=000270566-Freq.chk nprocshared=4 mem=3GB #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 000270566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000565 0.000172 0.007371 0.001619 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.134109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.0756394761 132 312 132 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.500794 0.000000 2.495439 3.586613 0.000000 1.391449 4.950041 1.449612 0.000000 2.865451 2.635452 1.445352 2.469509 0.000000 3.778531 3.722616 1.430093 2.485790 2.533638 0.000000 2.418215 6.061741 2.485144 1.431184 3.782495 2.849604 0.000000 4.232397 5.091350 2.449511 2.841775 3.795390 1.396922 2.453430 0.000000 3.700465 6.118557 2.843914 2.452065 4.287631 2.457694 1.395940 1.431698 0.000000 2.451426 3.560023 2.459020 2.793518 1.403898 3.792289 4.224614 4.906874 5.083065 0.000000 1.346736 4.918693 2.804650 2.343629 2.441282 4.232397 3.641300 5.030995 4.794902 1.429252 0.000000 4.304874 1.195923 2.503325 3.800356 1.439552 2.964572 4.986752 4.360594 5.206644 2.466220 3.766310 0.000000 4.674351 3.064010 2.187203 3.477768 2.777954 1.095819 3.945421 2.169549 3.454499 4.169311 4.902766 2.633772 0.000000 2.599664 7.046547 3.462233 2.165471 4.633668 3.943170 1.093964 3.460653 2.185101 4.820073 3.941691 5.930313 5.038965 0.000000 5.327119 5.562720 3.443243 3.936779 4.690508 2.162185 3.437741 1.095100 2.188948 5.894107 6.107030 5.021505 2.499045 4.361290 0.000000 3.422678 3.560082 3.460201 3.885832 2.176657 4.701387 5.316618 5.902719 6.161175 1.093284 2.193121 2.706936 4.906155 5.883782 6.846365 0.000000 4.580345 7.150283 3.938858 3.446865 5.382702 3.441278 2.163889 2.189303 1.095073 6.150055 5.764265 6.277127 4.348885 2.529264 2.509648 7.234287 0.000000 2.079098 5.745905 3.900475 3.324224 3.433599 5.327643 4.496205 6.089634 5.744631 2.189886 1.095921 4.651765 5.988459 4.591584 7.173613 2.521983 6.655867 0.000000 C10H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:8,9,6,7,10,11,12,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s6;s7s8;s5;s1s10;s2s5;s6;s7;s8;s10;s9;s11;/rC:;;;;;;;;;;;;;;;;;; 1.4700164 0.9314827 0.5701834 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= 3570 NPrTT= 18798 LenC2= 3397 LenP2D= 12454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.376193062383 -493.411076688523 -0.034883626139 -493.418701994723 -0.007625306201 -493.266763534536 0.151938460187 -493.476153470936 -0.209389936400 -493.487279709650 -0.011126238714 -493.487653170502 -0.000373460852 -493.487678593093 -0.000025422590 -493.487686989162 -0.000008396069 -493.487688301427 -0.000001312265 -493.487682323516 0.000005977911 -493.487682182500 0.000000141016 -493.487682436517 -0.000000254016 -493.487682452077 -0.000000015560 -493.487682464785 -0.000000012708 -493.487682465711 -0.000000000926 -493.487682465812 -0.000000000101 -493.487682465826 -0.000000000014 -493.487682465828 -0.000000000002 -493.487682466 19 4.909766111585e+02 -2.316316291447e+03 7.467763583462e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.46D-15 1.75D-09 XBig12= 4.87D+02 1.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.46D-15 1.75D-09 XBig12= 1.23D+02 2.32D+00. 54 vectors produced by pass 2 Test12= 6.46D-15 1.75D-09 XBig12= 1.29D+00 1.30D-01. 54 vectors produced by pass 3 Test12= 6.46D-15 1.75D-09 XBig12= 9.61D-04 4.87D-03. 49 vectors produced by pass 4 Test12= 6.46D-15 1.75D-09 XBig12= 2.65D-07 1.04D-04. 12 vectors produced by pass 5 Test12= 6.46D-15 1.75D-09 XBig12= 2.22D-11 5.21D-07. 2 vectors produced by pass 6 Test12= 6.46D-15 1.75D-09 XBig12= 3.36D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.423 4.378 143.866 0.000 -0.001 45.708 358.626 -3.612 350.239 -0.005 0.002 67.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT540.600S 2018-03-16T20:44:04.000+01:00 -14.03602 -14.02310 -9.97924 -9.96745 -9.96604 -9.96127 -9.95469 -9.94839 -9.93344 -9.93236 -9.93210 -9.92697 -0.89071 -0.85616 -0.79781 -0.77361 -0.70810 -0.69680 -0.63259 -0.59658 -0.58264 -0.51880 -0.49376 -0.48737 -0.43456 -0.42999 -0.40768 -0.40135 -0.39897 -0.39245 -0.34805 -0.33994 -0.33507 -0.32720 -0.31944 -0.31228 -0.28499 -0.25507 -0.23247 -0.22608 -0.12302 -0.07329 -0.05666 -0.03229 -0.00146 0.04053 0.07686 0.08941 0.10280 0.11797 0.11928 0.12978 0.13336 0.14133 0.16901 0.18578 0.19314 0.22142 0.22252 0.23445 0.23945 0.24995 0.26092 0.26950 0.27960 0.28263 0.30857 0.32094 0.32418 0.33290 0.33495 0.33631 0.35337 0.35565 0.36364 0.37417 0.38090 0.38896 0.38932 0.41419 0.41535 0.42721 0.43317 0.44536 0.47063 0.47490 0.50643 0.52550 0.55145 0.56559 0.58932 0.59937 0.60715 0.60770 0.64041 0.64738 0.65482 0.70394 0.73633 0.76938 0.77734 0.83582 0.85570 0.90887 0.93049 0.94209 0.95016 0.97725 0.98644 1.04093 1.10281 1.12032 1.13873 1.16888 1.18960 1.27669 1.32511 1.36279 1.43089 1.47165 22.23842 22.45166 22.50245 22.55083 22.58376 22.61069 22.64765 22.66132 22.71149 22.75338 31.47185 31.52094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H -0.013622 -0.010281 0.261340 -0.051320 0.317723 -0.353558 -0.295360 -0.237243 -0.216505 -0.295205 -0.360389 -0.251283 0.256478 0.267118 0.237596 0.255500 0.238792 0.250220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.013622 -0.010281 0.261340 -0.051320 0.317723 -0.097080 -0.028243 0.000353 0.022287 -0.039704 -0.110169 -0.251283 0.00000 -8.12332088e-01 2.87079797e-01 1.38456217e-04 1.64422973e+02 4.37811559e+00 1.43866114e+02 -4.31972340e-04 -1.13031865e-03 4.57076628e+01 -15.0833 -6.2602 0.0003 0.0007 0.0009 3.8047 102.3513 127.2119 173.6971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 102.3505 127.2050 173.6945 199.2476 354.0910 373.3818 426.7991 453.7793 465.9411 500.4949 532.2365 587.2740 606.1499 654.8617 685.6080 780.4505 799.4064 807.7053 829.6844 864.7602 891.1566 967.0230 976.8182 1004.0039 1008.7450 1025.5786 1071.0754 1142.0110 1172.5131 1219.5108 1239.1782 1268.5826 1326.7257 1377.2005 1385.9969 1429.1385 1451.1823 1501.2838 1545.1317 1573.0813 1621.0210 2177.7211 3134.4273 3135.8901 3145.6837 3162.3661 3175.2085 3177.3162 5.3879 9.0221 4.3215 5.1605 5.9165 5.7562 9.0924 3.7286 3.1165 6.8597 8.3161 7.4694 4.0529 3.6397 6.0664 1.3738 3.0140 5.6944 6.8460 1.2742 1.7067 1.4357 1.3700 1.3362 4.1612 2.2270 2.7395 1.4294 1.1643 2.2163 2.0732 1.7947 4.1608 1.8023 3.1762 3.0319 2.7190 3.7376 6.6574 7.1302 6.3283 12.6372 1.0866 1.0902 1.0903 1.0956 1.0961 1.0994 0.0333 0.0860 0.0768 0.1207 0.4371 0.4728 0.9758 0.4524 0.3986 1.0124 1.3880 1.5178 0.8773 0.9196 1.6801 0.4930 1.1348 2.1888 2.7766 0.5614 0.7986 0.7910 0.7702 0.7936 2.4948 1.3801 1.8517 1.0983 0.9431 1.9420 1.8756 1.7017 4.3151 2.0141 3.5948 3.6485 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