Gaussian 09 GINC-KIMIK2132 CBGUSER 000066089 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0904 0 1 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24584.inp" -scrdir="/scratch/" chk=000066089.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 8 10 10 10 11 9 6 8 10 7 11 16 7 8 9 11 7 9 12 13 14 15 17 1.2256 1.3659 1.3737 1.4433 1.345 1.3817 1.0144 1.3621 1.3187 1.3954 1.3035 1.3744 1.4417 1.0816 1.0928 1.093 1.0927 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 11 7 9 2 2 7 3 3 4 2 2 4 1 1 5 2 2 2 13 13 14 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 10 10 11 16 16 8 11 7 9 9 4 6 6 4 12 12 5 6 6 13 14 15 14 15 15 5 17 17 106.974 127.369 125.6569 114.1057 124.3328 121.5614 103.7586 119.1544 104.4168 130.8849 124.6983 127.6218 119.8698 112.5083 112.3423 122.2939 125.3638 123.2961 123.9679 112.736 108.4503 109.5187 108.4461 109.7872 110.8132 109.7913 129.4357 111.6466 118.9176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 11 11 16 16 7 7 16 16 8 8 7 7 11 11 9 9 2 2 9 9 2 2 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 7 7 8 8 9 9 11 11 7 7 7 7 9 9 9 9 7 9 7 9 4 12 4 12 13 14 15 13 14 15 4 6 4 6 5 17 5 17 3 6 2 12 1 6 3 17 3 4 3 4 1 5 1 5 0.0002 -179.9817 179.8872 -0.0946 -0.009 179.9728 -179.8985 0.0833 60.2875 -179.9175 -60.12 -119.8455 -0.0504 119.747 -179.9686 0.0286 -0.0156 179.9816 -0.0233 179.9736 -179.9777 0.0191 179.9839 -0.0135 0.0135 -179.9675 -179.9811 0.0308 -0.0087 179.9946 -179.9892 0.0084 -0.0059 179.9917 -0.0343 179.9537 179.9871 -0.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2965 LenP2D= 11018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.72D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01119 0.01605 0.01657 0.01849 0.01965 0.02135 0.02200 0.02244 0.02280 0.02283 0.02419 0.02504 0.07588 0.07715 0.13465 0.16000 0.16000 0.16041 0.16106 0.16417 0.21381 0.23043 0.23932 0.24584 0.25006 0.25145 0.27626 0.33638 0.34495 0.34504 0.34599 0.35795 0.36612 0.39850 0.42115 0.43796 0.45558 0.46907 0.48386 0.49339 0.52399 0.55514 0.58433 0.64579 0.90763 RFO step: Lambda=-5.85806459D-06. 1 2 0.00105928 0.00000096 0.00000083 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.39502 2.65252 2.62599 2.78196 2.62411 2.63778 1.93185 2.61867 2.56896 2.72714 2.49693 2.66634 2.76284 2.05508 2.08151 2.08286 2.08152 2.07118 1.86194 2.20165 2.21960 2.04315 2.10729 2.13275 1.80202 2.12097 1.82097 2.30662 2.15560 2.23707 2.07998 1.96614 1.97372 2.13699 2.17248 2.13160 2.18136 1.97023 1.92371 1.89913 1.92369 1.91636 1.88468 1.91635 2.19645 2.00963 2.07711 0.00009 3.14156 3.14127 -0.00043 -0.00006 -3.14155 -3.14125 0.00046 1.03958 -3.14132 -1.03906 -2.10250 -0.00021 2.10205 3.14150 -0.00005 -0.00008 3.14155 0.00003 -3.14155 -3.14158 0.00003 -3.14151 0.00005 0.00001 3.14149 -3.14116 -0.00013 0.00007 -3.14153 3.14147 -0.00009 -0.00002 -3.14157 -0.00034 -3.14135 3.14112 0.00011 -0.00018 0.00025 -0.00114 0.00029 -0.00006 -0.00043 -0.00023 -0.00054 0.00040 0.00037 0.00033 -0.00031 -0.00061 -0.00007 -0.00010 -0.00021 -0.00010 0.00028 -0.00007 -0.00023 0.00030 -0.00002 0.00002 0.00000 -0.00003 -0.00014 0.00007 -0.00010 0.00004 -0.00010 0.00018 -0.00008 0.00011 0.00010 -0.00022 -0.00003 0.00001 0.00002 0.00007 0.00000 0.00007 -0.00005 -0.00004 -0.00005 -0.00007 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00072 0.00108 -0.00165 0.00024 0.00017 -0.00078 0.00017 -0.00014 0.00147 0.00082 0.00035 -0.00034 -0.00208 0.00000 0.00001 -0.00023 0.00001 -0.00014 0.00016 -0.00122 0.00106 -0.00035 -0.00159 0.00195 0.00012 -0.00077 0.00011 0.00018 -0.00028 -0.00027 0.00050 -0.00023 -0.00016 0.00066 -0.00050 -0.00078 0.00010 0.00069 -0.00061 0.00058 -0.00060 0.00056 -0.00050 0.00056 0.00022 0.00019 -0.00041 -0.00001 -0.00001 0.00012 0.00012 0.00002 0.00000 -0.00011 -0.00012 -0.00079 -0.00010 0.00059 -0.00064 0.00005 0.00074 -0.00009 -0.00007 0.00000 0.00002 0.00007 0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00010 -0.00013 0.00004 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00012 0.00012 -0.00011 0.00012 -0.00042 -0.00011 -0.00152 0.00069 -0.00020 -0.00037 -0.00061 -0.00098 -0.00006 0.00065 0.00043 -0.00044 -0.00049 -0.00021 -0.00030 -0.00046 -0.00030 0.00092 -0.00036 -0.00058 0.00094 0.00022 0.00071 -0.00094 -0.00085 -0.00004 -0.00025 -0.00022 0.00048 -0.00046 -0.00011 0.00057 0.00088 0.00059 -0.00147 0.00007 0.00028 -0.00034 0.00086 -0.00066 0.00087 -0.00063 0.00018 -0.00063 -0.00021 0.00033 -0.00012 -0.00023 -0.00020 0.00001 0.00004 0.00009 0.00007 -0.00015 -0.00017 0.00047 -0.00019 -0.00084 0.00075 0.00010 -0.00056 0.00037 0.00034 0.00006 0.00004 -0.00030 -0.00031 0.00001 0.00000 -0.00027 -0.00025 0.00010 0.00012 -0.00147 0.00097 -0.00042 -0.00040 0.00033 0.00031 0.00030 0.00028 0.00156 -0.00096 0.00160 -0.00093 0.00030 0.00097 -0.00316 0.00093 -0.00003 -0.00115 -0.00044 -0.00112 0.00141 0.00147 0.00078 -0.00078 -0.00257 -0.00021 -0.00028 -0.00070 -0.00028 0.00078 -0.00019 -0.00180 0.00199 -0.00013 -0.00088 0.00101 -0.00073 -0.00081 -0.00015 -0.00005 0.00019 -0.00073 0.00039 0.00034 0.00073 0.00125 -0.00197 -0.00072 0.00037 0.00035 0.00026 -0.00008 0.00027 -0.00006 -0.00032 -0.00007 0.00001 0.00052 -0.00053 -0.00023 -0.00020 0.00012 0.00016 0.00010 0.00007 -0.00026 -0.00030 -0.00032 -0.00029 -0.00025 0.00011 0.00015 0.00018 0.00028 0.00027 0.00006 0.00006 -0.00023 -0.00026 -0.00002 -0.00004 -0.00024 -0.00024 0.00008 0.00012 -0.00137 0.00085 -0.00038 -0.00035 0.00031 0.00030 0.00028 0.00027 0.00144 -0.00085 0.00148 -0.00081 2.39533 2.65348 2.62283 2.78289 2.62408 2.63662 1.93140 2.61755 2.57037 2.72861 2.49770 2.66556 2.76027 2.05487 2.08123 2.08216 2.08124 2.07197 1.86175 2.19985 2.22159 2.04302 2.10641 2.13376 1.80129 2.12015 1.82083 2.30657 2.15579 2.23634 2.08037 1.96647 1.97444 2.13823 2.17051 2.13088 2.18173 1.97057 1.92396 1.89905 1.92396 1.91629 1.88435 1.91628 2.19646 2.01014 2.07658 -0.00015 3.14136 3.14140 -0.00028 0.00004 -3.14148 -3.14151 0.00016 1.03927 3.14158 -1.03931 -2.10238 -0.00007 2.10223 -3.14141 0.00022 -0.00002 -3.14158 -0.00020 3.14137 3.14159 -0.00001 3.14144 -0.00019 0.00009 -3.14158 3.14065 0.00071 -0.00030 3.14130 -3.14141 0.00022 0.00026 -3.14130 0.00111 3.14099 -3.14058 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001141 0.000199 0.003819 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.505282e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 2 3 3 3 4 4 5 5 6 6 8 10 10 10 11 9 6 8 10 7 11 16 7 8 9 11 7 9 12 13 14 15 17 1.2674 1.4037 1.3896 1.4722 1.3886 1.3959 1.0223 1.3857 1.3594 1.4431 1.3213 1.411 1.462 1.0875 1.1015 1.1022 1.1015 1.096 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 6 6 8 7 7 11 7 9 2 2 7 3 3 4 2 2 4 1 1 5 2 2 2 13 13 14 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 10 10 11 16 16 8 11 7 9 9 4 6 6 4 12 12 5 6 6 13 14 15 14 15 15 5 17 17 106.6811 126.1454 127.1735 117.0636 120.7388 122.1976 103.248 121.5224 104.334 132.1593 123.5066 128.1744 119.1743 112.6513 113.0856 122.4402 124.4742 122.1317 124.9826 112.8856 110.2202 108.8119 110.2192 109.7992 107.9839 109.7986 125.8475 115.1432 119.0094 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 8 8 10 10 6 6 10 10 6 6 6 8 8 8 11 11 16 16 7 7 16 16 8 8 7 7 11 11 9 9 2 2 9 9 2 2 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 7 7 8 8 9 9 11 11 7 7 7 7 9 9 9 7 9 7 9 4 12 4 12 13 14 15 13 14 15 4 6 4 6 5 17 5 17 3 6 2 12 1 6 3 17 3 4 3 4 1 5 1 0.0049 179.9983 179.9817 -0.0249 -0.0037 -179.9974 -179.9802 0.0261 59.5637 180.0157 -59.5336 -120.4642 -0.0122 120.4385 -180.0055 -0.003 -0.0048 -180.0023 0.0016 180.0022 180.0009 0.0015 180.005 0.0027 0.0007 -180.0058 180.0245 -0.0076 0.0042 180.0036 -180.007 -0.0049 -0.0011 -179.999 -0.0193 180.0139 -180.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0904 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13244 0.85924 0.96990 0.84832 1.32639 1.06975 1.00931 0.43745 0.20892 0.36337 1.15915 0.83098 0.83542 0.67057 0.99320 1.00673 1.11531 0.05146 0.04818 0.39819 1.15907 0.83115 0.83545 0.68048 1.00419 1.01082 1.14621 0.03227 0.14623 0.43474 1.15969 0.83039 0.88410 0.71811 0.90841 1.14539 0.90381 -0.06793 0.26669 0.29495 1.15972 0.83032 0.89303 0.70023 1.09315 0.98615 0.87477 0.18381 -0.05963 0.29651 1.17413 0.81402 0.75550 0.31455 0.84200 0.93971 0.89661 -0.02504 0.00583 0.22668 1.17415 0.81406 0.76738 0.23161 0.86329 0.92226 0.87304 -0.08511 0.16603 0.20750 1.17432 0.81417 0.77765 0.41573 0.96778 0.80452 0.83334 0.14256 0.11730 0.20546 1.17437 0.81402 0.79215 0.18414 0.89166 0.89611 0.77766 0.18829 0.06979 0.17435 1.17418 0.81439 0.73993 0.69749 0.91682 0.81851 0.98711 0.14602 0.08703 0.22507 1.17440 0.81429 0.77882 0.41920 0.92025 0.89228 0.76938 0.14177 0.16767 0.19395 0.51457 0.21573 0.51119 0.22559 0.51477 0.26623 0.51122 0.22560 0.48755 0.17330 0.51384 0.25176 2.7923 -3.6964 -0.0049 4.6325 -54.9268 -69.9917 -63.1935 18.5269 -0.0045 -0.0016 7.7772 -7.2877 -0.4895 18.5269 -0.0045 -0.0016 27.7271 -31.6845 0.0123 -9.4882 -18.4075 -0.0136 -2.6111 3.2812 -0.0180 -0.0118 -939.3397 -806.5895 -67.5001 42.8089 -0.0228 80.7067 0.0121 0.0047 0.0031 -283.5548 -193.2795 -136.1147 0.0257 0.0242 -6.1635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.130785 0.000000 4.162118 3.542373 0.000000 4.749081 2.293586 2.495429 0.000000 2.373715 3.796126 2.419608 4.183638 0.000000 2.422504 1.403652 2.414389 2.327467 2.421001 0.000000 3.702997 2.222994 1.388620 1.385742 2.806333 1.410964 0.000000 4.425529 1.389614 3.516026 1.359435 4.576911 2.240770 2.152153 0.000000 1.267390 2.619656 2.894970 3.716406 1.443140 1.462031 2.530989 3.685317 0.000000 3.179079 1.472152 4.918022 3.712431 4.652013 2.564202 3.661079 2.563285 3.254982 0.000000 3.566984 4.085176 1.395851 3.706131 1.321317 2.711527 2.374962 4.473501 2.412975 5.241772 0.000000 5.306721 2.175999 4.541798 2.168954 5.652852 3.280730 3.208984 1.087502 4.692337 2.873846 5.553634 0.000000 2.957313 2.121657 5.236198 4.309766 4.662597 2.890109 4.090024 3.271764 3.262935 1.101490 5.390353 3.629353 0.000000 4.279755 2.104409 5.641826 3.994695 5.673334 3.433677 4.296016 2.667983 4.311225 1.102202 6.145202 2.531857 1.802942 0.000000 2.957637 2.121647 5.235912 4.309502 4.662466 2.889911 4.089749 3.271619 3.262811 1.101493 5.390134 3.629319 1.782069 1.802938 0.000000 5.183854 4.326032 1.022290 2.775616 3.334115 3.348024 2.103450 4.016775 3.916930 5.759951 2.124656 4.940181 6.124480 6.384659 6.124160 0.000000 4.456758 5.174523 2.109433 4.590781 2.086087 3.806999 3.344244 5.485891 3.404220 6.335395 1.096024 6.552536 6.456802 7.240536 6.456582 2.409603 0.000000 1.7003404 1.2711342 0.7307359 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= 121 121 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2958 LenP2D= 10919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.96D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.601089842507 -524.893526372067 0.707563470441 -525.452117076664 -0.558590704598 -525.780416728386 -0.328299651721 -525.781882282487 -0.001465554101 -525.791746115255 -0.009863832768 -525.792493644446 -0.000747529192 -525.792887523902 -0.000393879455 -525.792966796370 -0.000079272468 -525.792986333319 -0.000019536949 -525.792987010117 -0.000000676799 -525.792949518607 0.000037491510 -525.792949633263 -0.000000114657 -525.792949590168 0.000000043095 -525.792949669366 -0.000000079197 -525.792949680428 -0.000000011063 -525.792949680551 -0.000000000123 -525.792949680590 -0.000000000038 -525.792949680597 -0.000000000007 -525.792949681 19 5.245223102494e+02 -2.431058229664e+03 7.788487424610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29195819. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09857553e+00 -1.45426445e+00 -1.93031886e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.006657644 0.064260414 0.000030724 0.024615740 0.001122252 -0.000035815 -0.026973147 0.000113428 -0.000017105 -0.006562305 -0.038761196 -0.000012134 -0.018107782 -0.000837130 0.000005460 -0.006866918 0.017778219 0.000000531 0.016319263 -0.019830730 0.000044066 0.028594276 0.012860609 0.000000558 0.009358598 -0.029744568 -0.000026546 0.000338268 0.007613700 0.000084383 -0.039019690 -0.029422950 -0.000022972 0.004084344 -0.000584516 0.000010945 0.000394878 0.008593795 0.001370018 0.005644888 -0.001181911 -0.000005787 0.000385461 0.008616554 -0.001435349 0.001518887 -0.005145210 0.000007384 -0.000382404 0.004549240 0.000001640 0.064260414 0.016002025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -525.808138356281 -525.808165258064 -0.000026901783 -525.808154745557 0.000010512507 -525.808173663484 -0.000018917927 -525.808175118643 -0.000001455159 -525.808175168262 -0.000000049618 -525.808175192409 -0.000000024148 -525.808175193198 -0.000000000789 -525.808175193285 -0.000000000088 -525.808175193295 -0.000000000010 -525.808175193304 -0.000000000008 -525.808175193 11 5.235396027711e+02 -2.403415661888e+03 7.657035521398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193949. IVT= 64944 IEndB= 64944 NGot= 4160749568 MDV= 4132533369 LenX= 4132533369 LenY= 4132518044 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= 7503 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 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 -18.734805 -14.090249 -14.081968 -14.021043 -14.005258 -10.007141 -10.001015 -9.993448 -9.985970 -9.960947 -9.954612 -0.978296 -0.941359 -0.926352 -0.849522 -0.824998 -0.729594 -0.680986 -0.625819 -0.600851 -0.588064 -0.518685 -0.509327 -0.494014 -0.450851 -0.440849 -0.423960 -0.410738 -0.408728 -0.385288 -0.361685 -0.349842 -0.346064 -0.273586 -0.256321 -0.255779 -0.228505 -0.210886 -0.199978 -0.080202 -0.058075 -0.017659 0.030867 0.066338 0.074151 0.076011 0.083376 0.102666 0.118034 0.141609 0.148815 0.161223 0.170897 0.181377 0.199052 0.203423 0.238657 0.239503 0.240744 0.245458 0.253138 0.274557 0.287301 0.294940 0.304118 0.328400 0.329276 0.334800 0.354291 0.366320 0.370971 0.393573 0.417618 0.422504 0.440937 0.488165 0.493046 0.514230 0.530044 0.530596 0.562368 0.584568 0.618889 0.620427 0.652052 0.661915 0.695320 0.740070 0.757604 0.798265 0.804636 0.807572 0.833388 0.852488 0.874040 0.880456 0.900381 0.939365 1.027297 1.038637 1.053695 1.075512 1.099062 1.148381 1.165637 1.181373 1.345584 1.350836 1.417642 1.468995 1.714833 22.317946 22.409873 22.470130 22.515565 22.557002 22.650388 31.425271 31.458358 31.496821 31.528608 41.568029 29.117490 22.045326 22.044532 22.047296 22.045759 15.957314 15.957196 15.953480 15.955473 15.952747 15.957409 1.807778 2.290853 2.164708 2.094314 2.125055 1.803411 1.662385 1.720226 1.845202 1.578502 1.497356 1.667966 1.647932 1.110132 1.522871 1.698075 1.560183 1.173460 1.190419 1.283348 2.359717 1.487957 1.637219 1.616587 1.942898 2.067843 1.874907 2.304476 1.979355 1.825517 2.047861 1.300446 1.574897 1.294602 2.207486 1.656729 1.691915 1.503858 1.789499 0.889277 2.073532 1.619687 1.229318 1.770825 1.505814 2.014339 1.272438 1.321071 1.648030 1.535720 1.781036 2.164583 2.486573 1.262076 1.983525 1.343110 2.042326 1.831788 1.369970 1.987437 2.556481 2.145517 1.476957 2.955379 2.586954 2.820563 2.227716 3.335478 2.064438 3.553321 2.111802 2.192464 2.188326 2.146995 2.153798 2.247355 2.502033 2.810820 2.931979 2.775891 2.551126 2.499914 2.669995 2.663153 2.675249 2.679274 2.575225 2.768277 2.778636 2.518266 2.695929 2.931769 2.654073 2.628634 2.829050 3.668915 3.910864 3.976448 4.240004 5.196041 57.407182 57.402915 57.397453 57.392155 57.400479 57.392293 80.074425 80.071785 80.070986 80.068966 105.843259 5.235396027711D+02 PT353.100S 2017-05-31T01:40:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.225084 -0.109181 -0.280600 -0.043604 0.041942 0.056005 0.065800 -0.252837 0.037469 -0.606548 -0.272005 0.269703 0.263224 0.218995 0.263179 0.339149 0.234394 0.00000 -10.00714 -10.00101 -9.99345 -9.98597 -9.96095 -9.95461 -0.97830 -0.94136 -0.92635 -0.84952 -0.82500 -0.72959 -0.68099 -0.62582 -0.60085 -0.58806 -0.51868 -0.50933 -0.49401 -0.45085 -0.44085 -0.42396 -0.41074 -0.40873 -0.38529 -0.36168 -0.34984 -0.34606 -0.27359 -0.25632 -0.25578 -0.22850 -0.21089 -0.19998 -0.08020 -0.05807 -0.01766 0.03087 0.06634 0.07415 0.07601 0.08338 0.10267 0.11803 0.14161 0.14881 0.16122 0.17090 0.18138 0.19905 0.20342 0.23866 0.23950 0.24074 0.24546 0.25314 0.27456 0.28730 0.29494 0.30412 0.32840 0.32928 0.33480 0.35429 0.36632 0.37097 0.39357 0.41762 0.42250 0.44094 0.48816 0.49305 0.51423 0.53004 0.53060 0.56237 0.58457 0.61889 0.62043 0.65205 0.66191 0.69532 0.74007 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13254 0.85916 0.97451 0.86675 1.32126 1.03790 1.00854 0.45043 0.22146 0.37485 1.15923 0.83098 0.83339 0.70299 0.97734 0.99069 1.10771 0.07675 0.06183 0.40128 1.15913 0.83116 0.83236 0.70723 0.98145 1.00402 1.14452 0.05243 0.15734 0.44454 1.15982 0.83029 0.88992 0.75585 0.88827 1.12139 0.89910 -0.04720 0.27459 0.30586 1.15979 0.83031 0.89167 0.72926 1.07040 0.98399 0.86481 0.20273 -0.03717 0.30417 1.17424 0.81409 0.75440 0.34498 0.82007 0.92104 0.88468 -0.04034 -0.02392 0.23752 1.17426 0.81414 0.76472 0.28877 0.84314 0.90378 0.85541 -0.08702 0.14943 0.21435 1.17440 0.81422 0.77902 0.42596 0.95735 0.79015 0.82148 0.13242 0.10587 0.21414 1.17450 0.81406 0.78821 0.24862 0.86563 0.87723 0.76079 0.18393 0.05693 0.18357 1.17423 0.81442 0.73857 0.70678 0.90940 0.80503 0.98258 0.15041 0.09021 0.22694 1.17446 0.81433 0.78177 0.42758 0.91411 0.87846 0.76731 0.13243 0.15445 0.19926 0.51073 0.22042 0.50709 0.22622 0.51075 0.27064 0.50709 0.22625 0.48584 0.18078 0.51234 0.24124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.247404 -0.142204 -0.314176 -0.077898 0.000029 0.113246 0.079016 -0.215032 0.046526 -0.598566 -0.244154 0.268852 0.266686 0.218610 0.266658 0.333387 0.246424 0.00000 1.18335435e+00 -1.45489974e+00 -3.25086353e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0078 -3.6980 -0.0008 4.7667 -53.7595 -70.0501 -63.9932 19.4886 -0.0039 -0.0018 8.8414 -7.4491 -1.3923 19.4886 -0.0039 -0.0018 29.1559 -29.4888 0.0772 -7.1070 -19.5875 0.0219 -2.1869 3.7255 0.0281 -0.0055 -969.4602 -838.3270 -68.9908 48.5404 0.0221 85.9243 0.0472 0.0541 0.0384 -294.0664 -204.0570 -142.1128 0.0065 0.0099 -7.2002 0 -525.8081752 5.677E-9 3.955E-4 6.5733866,-5.5382529,-1.0351337,14.4893293,-0.0029053,-0.0013702 C01 [X(C6H6N4O1)] 1.1833543 -1.4548997 -0.0003251 @ -0.000037641 -0.000177059 -0.000027823 0.000895592 -0.001310053 -0.000019959 -0.000218617 -0.000010684 -0.000001874 -0.000646630 -0.000131409 0.000007385 -0.000353720 0.000224193 -0.000020430 -0.000672037 0.000002124 -0.000008923 0.000309527 0.000157078 -0.000007596 -0.000325334 0.001518219 0.000005982 0.000882981 -0.000087811 0.000071013 -0.000014195 0.000355159 0.000006239 0.000560811 -0.000561330 -0.000004645 -0.000090139 -0.000137723 -0.000003607 0.000076792 -0.000023757 -0.000085322 -0.000205837 0.000067112 0.000000272 0.000078680 -0.000023793 0.000085504 0.000027725 0.000231345 0.000001526 -0.000267958 -0.000091609 0.000002259 144.0904 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066089 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.inp" -scrdir="/scratch/" chk=000066089-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 000066089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 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 (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| 0.001550 0.000405 0.006040 0.001890 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.816906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 588.3643146732 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.130786 0.000000 4.162118 3.542373 0.000000 4.749081 2.293586 2.495429 0.000000 2.373715 3.796126 2.419608 4.183638 0.000000 2.422504 1.403652 2.414389 2.327467 2.421001 0.000000 3.702998 2.222994 1.388620 1.385742 2.806332 1.410964 0.000000 4.425530 1.389614 3.516026 1.359435 4.576912 2.240770 2.152153 0.000000 1.267390 2.619656 2.894971 3.716406 1.443139 1.462031 2.530989 3.685318 0.000000 3.179079 1.472152 4.918022 3.712431 4.652013 2.564202 3.661080 2.563285 3.254982 0.000000 3.566984 4.085175 1.395851 3.706131 1.321317 2.711527 2.374962 4.473501 2.412974 5.241772 0.000000 5.306721 2.175999 4.541798 2.168954 5.652852 3.280729 3.208985 1.087502 4.692337 2.873845 5.553635 0.000000 2.957314 2.121657 5.236198 4.309765 4.662596 2.890109 4.090024 3.271765 3.262935 1.101490 5.390353 3.629352 0.000000 4.279756 2.104410 5.641826 3.994695 5.673334 3.433677 4.296017 2.667983 4.311225 1.102202 6.145202 2.531856 1.802942 0.000000 2.957637 2.121647 5.235912 4.309501 4.662465 2.889911 4.089749 3.271619 3.262811 1.101493 5.390134 3.629318 1.782069 1.802938 0.000000 5.183855 4.326032 1.022290 2.775616 3.334116 3.348024 2.103450 4.016775 3.916930 5.759951 2.124657 4.940181 6.124480 6.384659 6.124160 0.000000 4.456758 5.174523 2.109434 4.590782 2.086087 3.807000 3.344244 5.485892 3.404220 6.335395 1.096024 6.552537 6.456802 7.240536 6.456582 2.409604 0.000000 C6H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,11,8,6,7,9,3,5,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,9.2,11.1/rA:17O1NNN2N2C3C3C3C3CC3HHHHHH/rB:;;;;s2;s3s4s6;s2s4;s1s5s6;s2;s3s5;s8;s10;s10;s10;s3;s11;/rC:;;;;;;;;;;;;;;;;; 1.7003403 1.2711341 0.7307359 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= 3081 NPrTT= 16180 LenC2= 2958 LenP2D= 10919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.96D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -525.616902227780 -524.850879543948 0.766022683832 -525.436282105524 -0.585402561576 -525.798030384681 -0.361748279157 -525.799196913693 -0.001166529012 -525.806700510310 -0.007503596617 -525.807943611539 -0.001243101229 -525.808178446720 -0.000234835180 -525.808213261921 -0.000034815201 -525.808226781835 -0.000013519914 -525.808227410257 -0.000000628423 -525.808182864146 0.000044546111 -525.808182983509 -0.000000119363 -525.808182961250 0.000000022259 -525.808183024435 -0.000000063185 -525.808183042971 -0.000000018536 -525.808183043189 -0.000000000218 -525.808183043248 -0.000000000059 -525.808183043252 -0.000000000005 -525.808183043 19 5.235395970054e+02 -2.403415501085e+03 7.657034063632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29193905. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29186549. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 3.94D+02 1.64D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.52D+02 1.93D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 9.55D-01 1.38D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 1.52D-03 4.69D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 3.22D-07 7.23D-05. 11 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 1.88D-11 7.03D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 2.45D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.763 -1.035 112.529 -0.007 0.005 42.581 208.201 -10.607 304.110 -0.009 0.010 64.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.500S 2017-05-31T01:42:49.000+02:00 -18.73481 -14.09024 -14.08196 -14.02105 -14.00526 -10.00715 -10.00102 -9.99345 -9.98597 -9.96096 -9.95460 -0.97830 -0.94136 -0.92635 -0.84952 -0.82500 -0.72960 -0.68098 -0.62582 -0.60085 -0.58806 -0.51869 -0.50933 -0.49401 -0.45085 -0.44085 -0.42396 -0.41074 -0.40873 -0.38528 -0.36168 -0.34984 -0.34607 -0.27359 -0.25632 -0.25578 -0.22851 -0.21089 -0.19998 -0.08021 -0.05808 -0.01766 0.03087 0.06634 0.07415 0.07600 0.08338 0.10266 0.11803 0.14161 0.14877 0.16123 0.17089 0.18139 0.19904 0.20342 0.23865 0.23946 0.24074 0.24547 0.25314 0.27456 0.28730 0.29493 0.30418 0.32841 0.32924 0.33475 0.35433 0.36634 0.37097 0.39358 0.41761 0.42251 0.44094 0.48815 0.49305 0.51423 0.53004 0.53059 0.56236 0.58458 0.61888 0.62043 0.65209 0.66189 0.69534 0.74007 0.75760 0.79829 0.80465 0.80758 0.83338 0.85249 0.87403 0.88042 0.90039 0.93939 1.02730 1.03863 1.05369 1.07551 1.09905 1.14838 1.16564 1.18136 1.34557 1.35078 1.41766 1.46899 1.71486 22.31794 22.40987 22.47014 22.51558 22.55700 22.65038 31.42528 31.45836 31.49682 31.52861 41.56803 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C H H H H H H -0.247416 -0.142139 -0.314092 -0.077918 0.000042 0.113155 0.078984 -0.215054 0.046598 -0.598512 -0.244237 0.268884 0.266655 0.218608 0.266628 0.333378 0.246436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.247416 -0.142139 0.019286 -0.077918 0.000042 0.113155 0.078984 0.053830 0.046598 0.153379 0.002199 0.00000 -8.09565891e-01 -1.69162879e+00 3.25181854e-04 1.15763317e+02 -1.03543763e+00 1.12528844e+02 -6.77714141e-03 5.34450746e-03 4.25807127e+01 -46.8674 -7.3719 -0.0004 0.0008 0.0009 5.3348 15.1358 101.5182 186.1764 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 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 -46.3386 101.5173 186.1757 191.5826 216.0491 319.3382 375.3499 486.2332 506.0245 512.9437 578.0068 615.2046 629.6378 659.1543 678.8328 722.2818 774.3546 807.9434 855.7069 900.5788 959.3775 1044.0452 1063.3095 1119.3353 1125.5830 1188.4684 1260.0804 1306.2000 1326.5489 1355.9703 1362.4422 1409.8067 1456.2131 1469.2498 1484.2670 1499.3574 1520.5568 1577.3758 1609.4652 3013.0785 3114.1533 3121.3449 3139.0588 3241.1766 3545.5509 1.1268 3.8340 4.3239 6.0574 3.9254 4.9081 5.4182 8.9125 5.8810 3.7474 5.9692 2.8976 1.2878 8.1396 9.0660 6.8566 6.7332 1.5557 7.9171 1.4435 7.6313 2.0841 2.9330 2.6765 1.3245 1.9101 3.2019 3.8622 4.2886 2.6607 1.5785 2.0206 1.0391 1.7782 1.1336 5.4996 3.5085 6.4976 11.3090 1.0329 1.1024 1.1032 1.0927 1.0990 1.0794 0.0014 0.0233 0.0883 0.1310 0.1080 0.2949 0.4498 1.2415 0.8872 0.5809 1.1750 0.6461 0.3008 2.0837 2.4615 2.1075 2.3788 0.5983 3.4156 0.6898 4.1384 1.3385 1.9538 1.9758 0.9887 1.5896 2.9954 3.8824 4.4464 2.8824 1.7263 2.3662 1.2982 2.2616 1.4714 7.2843 4.7794 9.5252 17.2599 5.5248 6.2989 6.3329 6.3439 6.8020 7.9948 1.2001 6.5253 6.8235 1.0516 12.1153 8.8921 1.9471 4.0148 2.7158 3.4600 3.3962 71.5456 62.9363 3.0270 1.4937 3.1165 0.3272 26.5028 1.3896 10.9435 61.1238 14.1548 5.8981 5.0298 0.9419 44.6321 12.7669 1.8446 6.6013 23.4662 40.2738 22.5019 16.1619 70.9414 27.8631 100.5357 50.4994 38.4277 449.7351 26.1019 8.5687 9.4111 18.8783 1.1281 73.4762 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 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 -0.06 0.00 0.00 -0.02 0.00 0.00 0.03 -0.34 -0.35 -0.37 0.00 0.00 0.49 0.34 0.35 -0.37 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.28 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.16 0.00 0.00 0.05 0.32 0.12 -0.10 0.00 0.00 -0.65 -0.32 -0.12 -0.10 0.00 0.00 0.07 0.00 0.00 -0.32 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 0.29 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.21 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