Gaussian 09 GINC-KIMIK2072 CBGUSER 000260110 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 190.09259999999995 0 1 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27379.inp" -scrdir="/scratch/" chk=000260110.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 000260110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 13 14 19 14 8 11 15 9 13 17 12 13 18 9 12 10 11 16 14 1.2111 1.2135 1.383 0.9969 1.2039 1.3875 1.3868 1.0106 1.3985 1.4209 1.0217 1.4313 1.4259 1.0324 1.4275 1.4576 1.4116 1.4147 1.0746 1.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 11 9 9 13 12 12 13 5 5 9 6 6 8 9 9 11 5 5 10 1 1 7 2 2 6 3 3 4 3 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 19 11 15 15 13 17 17 13 18 18 9 12 12 8 10 10 11 16 16 10 14 14 7 8 8 6 7 7 4 11 11 112.5067 108.0331 125.748 126.2189 120.6373 120.7356 118.6271 126.5186 117.54 115.9414 107.9374 128.762 123.3006 120.1087 131.7688 108.1225 105.9707 128.2333 125.796 109.9363 123.5351 126.5287 119.6362 128.1271 112.2366 121.0513 121.7503 117.1983 120.4896 109.5088 130.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 15 15 8 8 15 15 13 13 17 17 9 9 17 17 13 13 18 18 12 12 18 18 5 5 12 12 5 5 9 9 6 6 8 8 9 9 16 16 5 5 10 10 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 4 11 9 12 9 12 10 14 10 14 8 10 8 10 2 7 2 7 1 8 1 8 2 6 2 6 6 10 6 10 1 7 1 7 11 16 11 16 5 14 5 14 3 4 3 4 -0.0027 -179.9956 0.011 -179.985 -179.9977 0.0063 0.0021 179.9951 -179.9891 0.0039 -0.0269 179.9821 179.9827 -0.0083 179.9414 0.05 -0.0679 -179.9594 -179.9532 -0.0059 0.0498 179.9971 -179.9245 -0.0339 0.0725 179.9632 179.987 -0.02 -0.0167 179.9762 -0.0312 -179.9729 179.9734 0.0317 -179.9874 -0.0028 0.0208 -179.9946 -0.0144 179.9929 -179.9995 0.0078 -0.0098 179.9982 179.982 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4056 LenP2D= 14356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.09D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01183 0.01301 0.01318 0.01324 0.01385 0.01418 0.01475 0.01571 0.01608 0.01654 0.01723 0.01791 0.01862 0.01886 0.01917 0.01917 0.15397 0.16000 0.16007 0.16025 0.16282 0.19673 0.23414 0.23873 0.24185 0.24571 0.25000 0.25000 0.25092 0.25431 0.27586 0.34455 0.35784 0.36619 0.36783 0.38245 0.39950 0.40962 0.41287 0.42694 0.42876 0.44162 0.45748 0.45882 0.46200 0.46485 0.48230 0.48955 0.79775 0.98732 1.01878 RFO step: Lambda=-3.50422264D-06. 1 2 3 0.00110817 0.00000201 0.00000000 0.00000158 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.39006 2.37962 2.66890 1.87700 2.36637 2.61169 2.62906 1.92973 2.63745 2.65600 1.92911 2.69575 2.67961 1.93738 2.67822 2.74191 2.68947 2.67595 2.05538 2.76307 1.91128 1.89878 2.19871 2.18569 2.13797 2.12680 2.01841 2.25501 2.02825 1.99992 1.88509 2.24193 2.15617 2.08601 2.31095 1.88622 1.85125 2.25320 2.17874 1.90344 2.14119 2.23856 2.13272 2.21680 1.93367 2.14738 2.13827 1.99754 2.14887 1.92718 2.20714 0.00050 3.14100 -0.00003 3.14155 3.14152 -0.00007 -0.00010 3.14156 3.14153 0.00001 0.00016 -3.14153 -3.14146 0.00004 -3.14111 -0.00033 0.00050 3.14129 3.14138 -0.00010 -0.00020 3.14150 3.14111 0.00032 -0.00050 -3.14129 -3.14152 0.00015 0.00008 -3.14144 0.00002 3.14149 -3.14158 -0.00011 3.14147 0.00003 -0.00021 3.14153 0.00019 -3.14148 -3.14154 -0.00003 0.00058 3.14102 -3.14093 -0.00048 -0.00013 -0.00036 -0.00048 0.00016 -0.00019 -0.00025 0.00014 -0.00007 0.00032 0.00002 -0.00009 -0.00040 0.00014 -0.00014 0.00019 0.00006 -0.00036 0.00008 -0.00005 0.00008 0.00029 -0.00005 -0.00002 0.00007 -0.00006 -0.00002 0.00008 -0.00023 0.00019 0.00004 0.00005 0.00007 -0.00012 -0.00011 0.00012 0.00000 0.00005 -0.00001 -0.00004 -0.00004 -0.00005 0.00010 0.00012 -0.00045 0.00034 -0.00015 -0.00003 0.00019 -0.00041 0.00026 0.00015 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00047 0.00037 -0.00023 0.00004 0.00041 -0.00014 0.00017 -0.00004 0.00004 -0.00027 0.00002 -0.00058 -0.00014 0.00001 0.00009 -0.00005 -0.00008 -0.00003 -0.00010 -0.00052 -0.00076 0.00005 0.00001 -0.00007 -0.00008 0.00012 -0.00004 -0.00049 0.00025 0.00023 0.00000 0.00022 -0.00021 -0.00013 0.00015 -0.00003 0.00009 0.00013 -0.00022 -0.00011 -0.00017 0.00029 -0.00016 -0.00033 0.00049 -0.00017 -0.00025 0.00041 -0.00033 0.00023 0.00010 0.00006 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00004 0.00006 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00004 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00007 -0.00005 -0.00018 -0.00041 -0.00086 0.00034 -0.00023 -0.00051 0.00028 -0.00011 0.00075 0.00012 -0.00022 -0.00086 0.00037 -0.00037 0.00043 0.00015 -0.00084 0.00022 -0.00005 0.00042 0.00211 -0.00017 -0.00018 0.00036 -0.00006 -0.00024 0.00030 -0.00087 0.00095 -0.00008 0.00021 0.00019 -0.00040 -0.00031 0.00042 -0.00011 0.00019 -0.00001 -0.00018 -0.00011 -0.00022 0.00033 0.00071 -0.00180 0.00110 -0.00052 -0.00001 0.00054 -0.00150 0.00104 0.00046 -0.00237 0.00274 0.00002 0.00008 0.00019 0.00024 0.00040 0.00015 0.00024 -0.00001 -0.00053 -0.00026 -0.00044 -0.00017 -0.00165 0.00113 -0.00174 0.00105 0.00071 0.00040 0.00066 0.00035 0.00165 -0.00112 0.00170 -0.00107 -0.00022 -0.00043 -0.00028 -0.00049 -0.00006 0.00027 0.00001 0.00034 0.00041 -0.00008 0.00066 0.00016 -0.00065 -0.00039 -0.00018 0.00008 -0.00265 0.00267 -0.00295 0.00237 0.00028 -0.00004 -0.00109 0.00038 0.00018 -0.00065 0.00045 -0.00014 0.00079 -0.00015 -0.00021 -0.00144 0.00023 -0.00036 0.00052 0.00010 -0.00092 0.00020 -0.00014 -0.00010 0.00135 -0.00012 -0.00017 0.00029 -0.00014 -0.00012 0.00026 -0.00135 0.00120 0.00015 0.00020 0.00040 -0.00061 -0.00043 0.00057 -0.00014 0.00028 0.00012 -0.00040 -0.00022 -0.00039 0.00062 0.00054 -0.00213 0.00159 -0.00069 -0.00026 0.00095 -0.00184 0.00127 0.00056 -0.00231 0.00267 0.00002 0.00008 0.00018 0.00024 0.00039 0.00015 0.00023 -0.00001 -0.00051 -0.00025 -0.00042 -0.00017 -0.00160 0.00109 -0.00168 0.00101 0.00069 0.00039 0.00064 0.00034 0.00160 -0.00108 0.00165 -0.00103 -0.00021 -0.00041 -0.00027 -0.00047 -0.00006 0.00026 0.00001 0.00032 0.00040 -0.00008 0.00063 0.00016 -0.00063 -0.00037 -0.00018 0.00008 -0.00259 0.00261 -0.00288 0.00232 2.39035 2.37958 2.66781 1.87737 2.36655 2.61104 2.62952 1.92959 2.63823 2.65585 1.92890 2.69431 2.67984 1.93702 2.67875 2.74201 2.68856 2.67615 2.05524 2.76297 1.91263 1.89866 2.19854 2.18598 2.13783 2.12668 2.01867 2.25366 2.02945 2.00007 1.88529 2.24233 2.15556 2.08558 2.31153 1.88608 1.85153 2.25332 2.17834 1.90321 2.14080 2.23917 2.13326 2.21466 1.93526 2.14669 2.13801 1.99848 2.14703 1.92845 2.20770 -0.00181 -3.13951 -0.00002 -3.14156 -3.14148 0.00016 0.00029 -3.14147 -3.14143 0.00000 -0.00035 3.14140 3.14130 -0.00013 3.14047 0.00076 -0.00118 -3.14089 -3.14112 0.00029 0.00043 -3.14135 -3.14048 -0.00076 0.00115 3.14087 3.14146 -0.00026 -0.00018 3.14128 -0.00004 -3.14144 -3.14157 0.00022 -3.14131 -0.00005 0.00043 -3.14150 -0.00044 3.14133 3.14146 0.00005 -0.00201 -3.13955 3.13938 0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000479 0.000141 0.005589 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.649477e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 13 14 19 14 8 11 15 9 13 17 12 13 18 9 12 10 11 16 14 1.2648 1.2592 1.4123 0.9933 1.2522 1.382 1.3912 1.0212 1.3957 1.4055 1.0208 1.4265 1.418 1.0252 1.4173 1.451 1.4232 1.4161 1.0877 1.4622 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 8 8 11 9 9 13 12 12 13 5 5 9 6 6 8 9 9 11 5 5 10 1 1 7 2 2 6 3 3 4 3 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 19 11 15 15 13 17 17 13 18 18 9 12 12 8 10 10 11 16 16 10 14 14 7 8 8 6 7 7 4 11 11 109.5085 108.7922 125.9769 125.2309 122.4968 121.8568 115.6463 129.2028 116.2102 114.587 108.0077 128.453 123.5393 119.5197 132.4078 108.0725 106.0688 129.0988 124.8324 109.0588 122.6812 128.26 122.1958 127.0132 110.791 123.0355 122.5141 114.4504 123.121 110.4195 126.4595 -DE/DX = 0.0003|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002 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 19 19 11 11 15 15 8 8 15 15 13 13 17 17 9 9 17 17 13 13 18 18 12 12 18 18 5 5 12 12 5 5 9 9 6 6 8 8 9 9 16 16 5 5 10 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 14 14 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 4 11 9 12 9 12 10 14 10 14 8 10 8 10 2 7 2 7 1 8 1 8 2 6 2 6 6 10 6 10 1 7 1 7 11 16 11 16 5 14 5 14 3 4 3 0.0289 -180.0341 -0.0019 -180.0022 -180.0039 -0.0042 -0.0057 -180.0016 -180.0037 0.0003 0.0089 180.0035 180.0076 0.0022 180.0274 -0.0188 0.0287 -180.0176 -180.0123 -0.006 -0.0117 -180.0054 -180.0279 0.0181 -0.0284 180.0176 180.0044 0.0087 0.0048 180.009 0.001 -180.0058 -179.9994 -0.0061 -180.0069 0.0015 -0.0118 -180.0034 0.0108 180.0065 180.0028 -0.0015 0.033 -180.0326 180.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.09259999999995 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.594803 0.000000 5.488442 7.990443 0.000000 6.732742 7.934417 2.247535 0.000000 3.076729 5.416105 2.700484 3.656446 0.000000 4.137568 2.295747 5.930079 5.656614 3.596458 0.000000 2.286874 2.307970 6.444112 6.978072 3.743935 2.429865 0.000000 2.402347 4.052124 4.066609 4.668823 1.387453 2.448709 2.398353 0.000000 3.679548 3.556041 4.532451 4.415074 2.276536 1.398463 2.786069 1.427467 0.000000 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85924 0.97079 0.84209 1.31278 1.06855 1.03306 0.43561 0.19105 0.36316 1.13243 0.85927 0.97137 0.82793 1.10835 1.25027 1.05966 0.24090 0.38201 0.37649 1.13228 0.85949 0.94546 0.88037 1.06745 1.12938 1.27499 0.29935 0.34694 0.52597 1.13245 0.85922 0.97485 0.83235 1.20100 1.18114 1.02965 0.31312 0.30757 0.36067 1.15913 0.83110 0.83176 0.73525 0.97997 1.02059 1.12365 0.13135 0.17262 0.42046 1.15909 0.83120 0.82135 0.73307 0.95475 0.98934 1.19117 0.06110 0.21156 0.46892 1.15923 0.83108 0.83156 0.73815 0.98679 0.95717 1.16021 0.18202 0.09259 0.48069 1.17418 0.81410 0.74822 0.36222 0.83239 0.90531 0.89635 0.01360 -0.04014 0.23764 1.17429 0.81412 0.76035 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AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.704277 0.000000 5.443664 8.071872 0.000000 6.745681 7.994998 2.344232 0.000000 3.072653 5.467786 2.710415 3.673028 0.000000 4.169658 2.343248 5.958556 5.664129 3.578692 0.000000 2.357383 2.348599 6.421327 6.953260 3.710929 2.374010 0.000000 2.431952 4.108439 4.076629 4.678871 1.382046 2.430178 2.368476 0.000000 3.711298 3.614044 4.562990 4.422174 2.264887 1.395676 2.744595 1.417255 0.000000 4.727928 4.914162 3.735021 3.084937 2.286342 2.579266 4.146286 2.299041 1.423207 0.000000 4.399763 5.866874 2.360820 2.425296 1.391241 3.649084 4.563498 2.254858 2.268562 1.416052 0.000000 1.264766 3.698139 5.211972 6.094858 2.551351 2.906607 1.426529 1.450957 2.527097 3.693731 3.672277 0.000000 3.699339 1.259240 6.828854 6.876886 4.209517 1.405495 1.417991 2.849499 2.455829 3.831020 4.665501 2.569587 0.000000 5.561782 7.313380 1.412320 1.252228 2.504043 5.055527 5.999798 3.652729 3.701633 2.589846 1.462152 5.010264 6.122998 0.000000 2.990394 6.231563 2.454005 4.047791 1.021171 4.512486 4.245319 2.147327 3.253307 3.269081 2.148828 2.900851 4.977587 2.798078 0.000000 5.793218 5.363281 4.290783 2.994549 3.329000 3.056092 4.999210 3.361367 2.271786 1.087662 2.224332 4.714716 4.435268 2.953764 4.274134 0.000000 5.189121 2.537431 6.546254 5.895823 4.384668 1.020840 3.288538 3.367941 2.119906 2.900118 4.186994 3.926872 2.063861 5.487177 5.365500 3.009848 0.000000 2.557649 2.524737 7.282069 7.945330 4.586905 3.283077 1.025217 3.303697 3.769243 5.171027 5.538764 2.092351 2.066762 6.955992 4.992236 6.018871 4.107019 0.000000 6.400468 9.024982 0.993264 2.430850 3.701783 6.867201 7.412511 5.062622 5.476281 4.526001 3.225090 6.203667 7.789464 1.979430 3.412648 4.927875 7.396178 8.275270 0.000000 1.5789185 0.3992967 0.3186999 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 23745 LenC2= 4052 LenP2D= 14317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -733.742137030646 -733.394960609962 0.347176420684 -733.985399316339 -0.590438706377 -734.058977020728 -0.073577704389 -734.079867828268 -0.020890807540 -734.083318637105 -0.003450808837 -734.083867553074 -0.000548915969 -734.083895214743 -0.000027661669 -734.083901493729 -0.000006278985 -734.083903437106 -0.000001943377 -734.083914022862 -0.000010585756 -734.083913867651 0.000000155211 -734.083914196960 -0.000000329309 -734.083914220119 -0.000000023159 -734.083914239655 -0.000000019536 -734.083914240210 -0.000000000555 -734.083914240270 -0.000000000060 -734.083914240272 -0.000000000002 -734.083914240 18 7.315018344565e+02 -3.417291754758e+03 1.102515122239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08837752e+00 -9.25151269e-02 2.10288647e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.005127073 0.080382838 -0.000047709 -0.061883507 -0.029645090 0.000068571 0.004818093 0.032046372 0.000000324 0.037946019 -0.067979930 0.000009146 -0.009366213 -0.011105176 -0.000013165 0.006695536 0.018260408 0.000063265 0.013059824 -0.016278543 0.000034279 -0.005016325 -0.009312774 -0.000014521 -0.006680481 0.008897033 -0.000024144 0.001259365 0.008848122 0.000038193 0.008038548 -0.008815028 -0.000015125 -0.004895806 -0.063515067 0.000137342 0.043617265 0.017200677 -0.000232088 -0.037846981 0.047098411 -0.000016199 0.004632612 0.007663369 -0.000000375 0.004591091 -0.008379521 0.000002046 -0.005298854 0.002435135 0.000003018 0.006144833 -0.004129857 0.000004971 -0.004942091 -0.003671379 0.000002172 0.080382838 0.022939892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.098173060845 -734.098183323234 -0.000010262389 -734.098127835765 0.000055487469 -734.098228583289 -0.000100747524 -734.098230823702 -0.000002240413 -734.098230977563 -0.000000153861 -734.098230999797 -0.000000022234 -734.098231003667 -0.000000003870 -734.098231003984 -0.000000000317 -734.098231004023 -0.000000000039 -734.098231004025 -0.000000000002 -734.098231004 11 7.309816201562e+02 -3.407215154613e+03 1.097707152661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 402653184 MDV= 338431822 LenX= 338431822 LenY= 338408881 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= 11325 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 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 -18.833246 -18.788026 -18.767273 -18.761585 -14.091179 -14.077989 -14.067573 -10.065093 -10.063281 -10.042069 -9.992007 -9.988327 -9.979630 -9.945165 -1.036456 -1.000727 -0.975418 -0.959004 -0.949860 -0.905485 -0.864182 -0.756779 -0.741700 -0.664677 -0.632685 -0.613653 -0.578482 -0.569662 -0.536011 -0.503921 -0.473654 -0.457680 -0.453168 -0.431695 -0.426840 -0.421322 -0.414386 -0.392230 -0.384172 -0.374142 -0.373982 -0.366248 -0.318252 -0.299054 -0.260247 -0.259684 -0.255635 -0.251578 -0.233602 -0.221028 -0.118979 -0.058806 -0.043345 0.011910 0.024586 0.032858 0.053461 0.063291 0.065958 0.098637 0.107042 0.118212 0.119379 0.136383 0.138076 0.155456 0.175178 0.212482 0.215786 0.219612 0.231244 0.240532 0.243758 0.256863 0.270283 0.293271 0.303234 0.306767 0.311868 0.315073 0.336150 0.346904 0.349816 0.367767 0.372372 0.400026 0.408679 0.429092 0.436091 0.447550 0.458508 0.468596 0.480098 0.497574 0.526404 0.533011 0.542343 0.569819 0.599638 0.616749 0.622721 0.642848 0.648702 0.688983 0.702081 0.720949 0.755561 0.759614 0.772229 0.772993 0.780534 0.785458 0.792847 0.808216 0.826470 0.851405 0.856424 0.881209 0.889591 0.945101 0.963203 0.970597 1.002883 1.044382 1.066183 1.084411 1.170539 1.184313 1.279730 1.316283 1.405064 1.459462 1.576361 1.625565 1.681147 1.683119 22.230363 22.372045 22.411250 22.497613 22.545513 22.625930 22.707204 31.418345 31.455349 31.467381 41.436256 41.512099 41.519958 41.536998 29.116445 29.117173 29.117538 29.117691 22.044467 22.044394 22.044338 15.956901 15.959219 15.956979 15.954770 15.954994 15.952269 15.954577 2.496459 2.242233 2.518795 2.824770 1.980157 2.227341 2.179625 1.805874 1.803470 1.786857 1.794709 1.785408 1.475711 1.784599 1.781075 1.674384 1.766814 1.842854 1.176331 2.296177 1.435604 1.836091 1.673713 1.533696 2.364241 1.533117 2.286586 2.371250 1.705760 2.373242 2.078447 2.475568 2.381211 1.584110 2.446318 1.876459 2.082803 2.096581 2.238992 1.604660 2.115986 1.409013 1.513812 2.312542 1.434976 2.495318 1.518782 2.432359 1.798762 1.773886 2.407824 2.155971 1.532410 2.072610 1.152483 2.005001 1.383848 1.814513 1.224163 1.584589 2.442207 1.282722 1.327773 1.325489 2.496751 2.147597 2.195184 1.383041 2.693427 1.878439 1.922354 1.495278 2.323549 2.075032 2.312661 1.576517 3.125266 3.266188 2.979532 2.059929 3.086912 2.123128 2.548215 2.743521 2.841328 2.301452 2.472937 2.529403 2.555884 2.851207 2.408911 2.793441 2.756030 2.612040 2.596506 2.598237 2.563368 2.591689 2.801637 2.969759 2.867030 2.738889 2.815153 2.649888 2.841442 2.585672 2.905613 2.759135 2.912919 2.904934 2.823727 2.801702 2.827632 2.747836 3.149683 3.370049 3.850035 3.819292 4.845495 5.124769 5.193379 5.178275 57.409346 57.401389 57.409202 57.404808 57.393160 57.392412 57.386565 80.075646 80.074389 80.072498 105.853425 105.842690 105.845836 105.842903 7.309816201562D+02 PT434.700S 2018-02-20T09:31:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C H H H H H -0.208769 -0.208679 -0.461680 -0.192018 -0.405886 -0.421542 -0.419487 0.056115 0.297341 -0.471142 0.278834 0.157371 0.131267 0.103664 0.364796 0.289686 0.347705 0.367203 0.395221 0.00000 -14.07799 -14.06757 -10.06509 -10.06328 -10.04207 -9.99201 -9.98833 -9.97963 -9.94516 -1.03646 -1.00073 -0.97542 -0.95900 -0.94986 -0.90549 -0.86418 -0.75678 -0.74170 -0.66468 -0.63269 -0.61365 -0.57848 -0.56966 -0.53601 -0.50392 -0.47365 -0.45768 -0.45317 -0.43170 -0.42684 -0.42132 -0.41439 -0.39223 -0.38417 -0.37414 -0.37398 -0.36625 -0.31825 -0.29905 -0.26025 -0.25968 -0.25564 -0.25158 -0.23360 -0.22103 -0.11898 -0.05881 -0.04334 0.01191 0.02459 0.03286 0.05346 0.06329 0.06596 0.09864 0.10704 0.11821 0.11938 0.13638 0.13808 0.15546 0.17518 0.21248 0.21579 0.21961 0.23124 0.24053 0.24376 0.25686 0.27028 0.29327 0.30323 0.30677 0.31187 0.31507 0.33615 0.34690 0.34982 0.36777 0.37237 0.40003 0.40868 0.42909 0.43609 0.44755 0.45851 0.46860 0.48010 0.49757 0.52640 0.53301 0.54234 0.56982 0.59964 0.61675 0.62272 0.64285 0.64870 0.68898 0.70208 0.72095 0.75556 0.75961 0.77223 0.77299 0.78053 0.78546 0.79285 0.80822 0.82647 0.85140 0.85642 0.88121 0.88959 0.94510 0.96320 0.97060 1.00288 1.04438 1.06618 1.08441 1.17054 1.18431 1.27973 1.31628 1.40506 1.45946 1.57636 1.62556 1.68115 1.68312 22.23036 22.37204 22.41125 22.49761 22.54551 22.62593 22.70720 31.41834 31.45535 31.46738 41.43626 41.51210 41.51996 41.53700 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 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13254 0.85915 0.97559 0.86509 1.31011 1.02552 1.03339 0.45027 0.21127 0.37811 1.13253 0.85918 0.97528 0.85154 1.07127 1.24159 1.06607 0.25439 0.39836 0.39195 1.13234 0.85942 0.94994 0.89205 1.06601 1.10622 1.27675 0.29718 0.35078 0.52610 1.13255 0.85913 0.97920 0.85491 1.20741 1.13644 1.02492 0.34085 0.31008 0.37380 1.15913 0.83110 0.83123 0.74064 0.97970 1.01865 1.12213 0.12924 0.18006 0.41930 1.15907 0.83120 0.82275 0.72589 0.95902 0.99910 1.18414 0.04623 0.21250 0.46169 1.15921 0.83110 0.83178 0.73073 0.99463 0.96505 1.15214 0.17689 0.08257 0.47341 1.17418 0.81408 0.75148 0.34601 0.83907 0.91138 0.88851 0.00250 -0.04488 0.23046 1.17428 0.81414 0.75985 0.29401 0.87080 0.90564 0.83581 -0.09405 -0.05912 0.21231 1.17427 0.81418 0.74116 0.56598 0.87258 0.95017 0.82271 0.07948 0.19345 0.24078 1.17431 0.81414 0.76271 0.32062 0.89353 0.84218 0.86214 -0.11251 -0.09137 0.22400 1.17448 0.81406 0.78797 0.18645 0.87157 0.87259 0.76407 0.16403 0.05918 0.16434 1.17445 0.81439 0.79027 0.14269 0.86634 0.84488 0.79166 0.09714 0.19039 0.15700 1.17459 0.81392 0.80097 0.23301 0.91497 0.79552 0.74778 0.15512 0.09592 0.17453 0.47611 0.15332 0.50669 0.20696 0.48492 0.16368 0.48172 0.14851 0.46959 0.13364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C H H H H H -0.241028 -0.242164 -0.456801 -0.219302 -0.411179 -0.401608 -0.397512 0.087215 0.286345 -0.454777 0.310239 0.141265 0.130768 0.093679 0.370573 0.286348 0.351397 0.369770 0.396771 0.00000 1.14860495e+00 -1.56153610e-01 -2.49301537e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9195 -0.3969 -0.0006 2.9463 -88.7115 -83.0948 -80.0435 7.6768 0.0030 0.0011 -4.7616 0.8551 3.9064 7.6768 0.0030 0.0011 92.2321 -48.6096 0.0236 11.8425 93.3418 0.0056 -0.9319 1.7216 0.0124 -0.0030 -3022.0738 -842.8654 -75.8646 51.0809 0.1711 74.3644 0.0233 0.0596 0.0276 -699.9939 -506.7024 -151.8380 0.0585 0.0222 -3.6600 0 -734.098231 7.856E-9 2.678E-4 -3.5401046,0.6357782,2.9043264,5.7075033,0.0022464,0.0008232 C01 [X(C7H5N3O4)] 1.148605 -0.1561536 -0.0002493 @ 0.000244597 -0.000125520 0.000008732 0.000339994 0.000115908 -0.000043871 0.000017099 -0.000728148 -0.000037189 0.000071048 0.000286172 -0.000050239 -0.000212881 0.000131523 -0.000009879 -0.000459076 -0.000326288 -0.000024269 -0.000031286 0.000717581 -0.000022729 0.000537891 0.000505581 -0.000002729 0.000599289 -0.000302768 0.000013138 -0.000437636 0.000129207 -0.000025664 0.000081452 -0.000228126 -0.000020532 -0.000707148 -0.000538966 -0.000022056 -0.000100135 -0.000100349 0.000109192 -0.000177756 0.000366838 0.000134619 -0.000062440 -0.000049732 0.000002215 -0.000001774 0.000047101 -0.000001981 0.000056918 0.000086022 -0.000000687 0.000076792 -0.000133469 -0.000002437 0.000165053 0.000147430 -0.000003634 190.09259999999995 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000260110 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H5N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2231.inp" -scrdir="/scratch/" chk=000260110-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 000260110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000723 0.000267 0.004446 0.001097 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.149911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.4281281729 150 356 150 50 50 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.704278 0.000000 5.443665 8.071872 0.000000 6.745681 7.994998 2.344232 0.000000 3.072654 5.467785 2.710416 3.673028 0.000000 4.169659 2.343247 5.958556 5.664129 3.578692 0.000000 2.357383 2.348599 6.421327 6.953261 3.710928 2.374010 0.000000 2.431952 4.108439 4.076629 4.678872 1.382046 2.430178 2.368476 0.000000 3.711299 3.614044 4.562990 4.422175 2.264887 1.395676 2.744595 1.417254 0.000000 4.727928 4.914161 3.735022 3.084937 2.286341 2.579266 4.146286 2.299040 1.423207 0.000000 4.399763 5.866873 2.360821 2.425297 1.391240 3.649084 4.563498 2.254858 2.268562 1.416052 0.000000 1.264766 3.698140 5.211972 6.094858 2.551351 2.906608 1.426530 1.450957 2.527096 3.693731 3.672277 0.000000 3.699339 1.259240 6.828854 6.876886 4.209517 1.405496 1.417990 2.849498 2.455829 3.831020 4.665500 2.569588 0.000000 5.561782 7.313380 1.412320 1.252229 2.504043 5.055527 5.999798 3.652729 3.701633 2.589847 1.462152 5.010264 6.122998 0.000000 2.990395 6.231563 2.454005 4.047791 1.021172 4.512486 4.245320 2.147327 3.253307 3.269081 2.148828 2.900851 4.977586 2.798077 0.000000 5.793219 5.363281 4.290784 2.994549 3.329000 3.056092 4.999210 3.361368 2.271787 1.087663 2.224332 4.714716 4.435268 2.953765 4.274134 0.000000 5.189122 2.537431 6.546253 5.895822 4.384667 1.020839 3.288537 3.367940 2.119905 2.900116 4.186993 3.926872 2.063861 5.487176 5.365500 3.009847 0.000000 2.557649 2.524737 7.282069 7.945330 4.586905 3.283078 1.025217 3.303698 3.769243 5.171027 5.538764 2.092351 2.066761 6.955992 4.992236 6.018871 4.107019 0.000000 6.400468 9.024982 0.993263 2.430851 3.701784 6.867201 7.412511 5.062622 5.476281 4.526002 3.225090 6.203667 7.789464 1.979430 3.412648 4.927875 7.396178 8.275271 0.000000 C7H5N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:10,9,11,8,12,14,13,5,6,7,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,13.1,14.1/rA:19O1O1OO1NNNC3C3C3C3C3C3C3HHHHH/rB:;;;;;;s5;s6s8;s9;s5s10;s1s7s8;s2s6s7;s3s4s11;s5;s10;s6;s7;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.5789181 0.3992967 0.3186999 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= 4465 NPrTT= 23745 LenC2= 4052 LenP2D= 14317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.15D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 144 145 145 145 145 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -733.747613542703 -733.793738272514 -0.046124729811 -733.938352629605 -0.144614357091 -733.032995364114 0.905357265491 -734.022481021888 -0.989485657774 -734.080307802197 -0.057826780309 -734.097611825622 -0.017304023425 -734.098096522054 -0.000484696432 -734.098221253454 -0.000124731400 -734.098244198913 -0.000022945459 -734.098246726438 -0.000002527525 -734.098238227070 0.000008499368 -734.098237176685 0.000001050385 -734.098238495877 -0.000001319192 -734.098238498704 -0.000000002827 -734.098238523581 -0.000000024877 -734.098238525931 -0.000000002350 -734.098238526014 -0.000000000083 -734.098238526049 -0.000000000035 -734.098238526043 0.000000000006 -734.098238526 20 7.309815954071e+02 -3.407215076821e+03 1.097707114715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860776. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.33D-15 1.67D-09 XBig12= 5.33D+02 1.35D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.33D-15 1.67D-09 XBig12= 1.54D+02 2.34D+00. 57 vectors produced by pass 2 Test12= 8.33D-15 1.67D-09 XBig12= 1.04D+00 1.48D-01. 57 vectors produced by pass 3 Test12= 8.33D-15 1.67D-09 XBig12= 1.28D-03 4.36D-03. 54 vectors produced by pass 4 Test12= 8.33D-15 1.67D-09 XBig12= 3.81D-07 6.87D-05. 16 vectors produced by pass 5 Test12= 8.33D-15 1.67D-09 XBig12= 2.91D-11 9.29D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.67D-09 XBig12= 1.14D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.936 -4.339 120.923 -0.006 -0.007 43.276 366.623 -28.812 305.531 -0.016 -0.027 63.081 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702S 2018-02-20T09:34:11.000+01:00 -18.83325 -18.78803 -18.76727 -18.76158 -14.09118 -14.07799 -14.06757 -10.06509 -10.06328 -10.04207 -9.99201 -9.98833 -9.97963 -9.94517 -1.03646 -1.00073 -0.97542 -0.95900 -0.94986 -0.90549 -0.86418 -0.75678 -0.74170 -0.66468 -0.63269 -0.61365 -0.57848 -0.56966 -0.53601 -0.50392 -0.47365 -0.45768 -0.45317 -0.43170 -0.42684 -0.42132 -0.41439 -0.39223 -0.38417 -0.37414 -0.37398 -0.36625 -0.31825 -0.29905 -0.26025 -0.25968 -0.25564 -0.25158 -0.23360 -0.22103 -0.11898 -0.05881 -0.04334 0.01191 0.02459 0.03286 0.05346 0.06329 0.06596 0.09864 0.10704 0.11821 0.11938 0.13638 0.13807 0.15546 0.17518 0.21248 0.21579 0.21961 0.23124 0.24053 0.24376 0.25686 0.27029 0.29327 0.30324 0.30677 0.31187 0.31507 0.33614 0.34690 0.34982 0.36776 0.37237 0.40002 0.40868 0.42909 0.43609 0.44755 0.45851 0.46860 0.48010 0.49757 0.52640 0.53301 0.54234 0.56982 0.59964 0.61675 0.62272 0.64285 0.64870 0.68899 0.70208 0.72095 0.75556 0.75961 0.77223 0.77300 0.78053 0.78546 0.79285 0.80821 0.82647 0.85141 0.85643 0.88121 0.88959 0.94510 0.96320 0.97060 1.00288 1.04437 1.06618 1.08441 1.17054 1.18431 1.27973 1.31628 1.40506 1.45946 1.57636 1.62556 1.68115 1.68312 22.23036 22.37204 22.41125 22.49761 22.54551 22.62593 22.70720 31.41834 31.45535 31.46738 41.43626 41.51210 41.51996 41.53700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C H H H H H -0.241031 -0.242159 -0.456790 -0.219302 -0.411169 -0.401644 -0.397526 0.087196 0.286400 -0.454777 0.310208 0.141276 0.130782 0.093681 0.370572 0.286350 0.351399 0.369767 0.396768 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 O O O O N N N C C C C C C C -0.241031 -0.242159 -0.060021 -0.219302 -0.040598 -0.050245 -0.027759 0.087196 0.286400 -0.168428 0.310208 0.141276 0.130782 0.093681 0.00000 1.14583461e+00 -1.75030672e-01 -2.49795137e-04 1.88935863e+02 -4.33916802e+00 1.20922852e+02 -5.89543023e-03 -6.78864486e-03 4.32758137e+01 -0.0006 -0.0005 0.0007 2.4310 5.0260 5.3289 71.9697 81.4704 119.5320 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 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 71.9649 81.4537 119.5319 155.7427 172.4053 222.2033 269.3858 302.7420 358.1730 371.9909 476.9312 498.8232 517.5091 534.9916 589.4140 600.2501 615.8399 621.7310 656.7607 683.4357 689.2938 705.8259 722.8715 738.3906 769.5292 839.9820 842.7972 943.0443 960.8917 1025.7079 1095.2213 1135.7149 1199.6616 1229.7310 1284.0347 1313.0681 1343.3097 1362.8626 1408.0231 1454.5793 1487.1767 1549.2935 1579.7220 1648.3794 1669.5196 1676.3881 3237.6018 3526.9119 3552.4232 3573.0521 3584.8454 8.8906 11.6521 8.7517 7.1057 7.8211 5.1889 9.2991 10.0487 7.5053 11.2071 8.5242 7.3771 6.9826 1.4690 6.1425 1.3926 2.3887 2.8140 4.8039 5.2976 1.7635 1.7300 3.4060 3.3992 2.9904 5.5456 1.5200 8.0516 3.4883 2.8403 2.7163 1.8097 1.6122 7.0509 2.9270 2.4858 2.0947 1.7127 5.2466 3.9485 9.5438 4.8882 8.5540 8.4680 5.9847 7.3026 1.0992 1.0770 1.0648 1.0783 1.0818 0.0271 0.0455 0.0737 0.1015 0.1370 0.1509 0.3976 0.5426 0.5673 0.9137 1.1424 1.0815 1.1018 0.2477 1.2573 0.2956 0.5338 0.6409 1.2208 1.4579 0.4937 0.5078 1.0486 1.0919 1.0433 2.3053 0.6361 4.2189 1.8976 1.7606 1.9197 1.3753 1.3670 6.2822 2.8433 2.5251 2.2270 1.8743 6.1284 4.9221 12.4364 6.9130 12.5771 13.5564 9.8282 12.0914 6.7886 7.8934 7.9171 8.1106 8.1908 0.1936 2.1633 3.8834 0.4835 3.2108 0.5472 6.2856 1.9956 0.4981 19.0795 20.0107 23.8976 17.0899 99.2638 19.0848 122.1806 2.1294 15.9086 5.1677 6.3092 1.3745 29.1356 89.2436 85.0799 110.0820 7.0264 64.2134 118.8750 39.4261 179.9759 8.3764 205.1426 13.3777 114.3058 9.3716 185.2336 70.7402 5.8979 58.0726 17.1807 33.4666 45.8023 66.7427 827.6478 692.3395 224.8399 1.8427 82.0408 71.7761 75.6426 141.9087 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 0.36 0.00 0.00 0.48 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 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