Gaussian 09 GINC-KIMIK2075 CBGUSER 000286860 EM64L-G09RevD.01 16-Apr-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 146.0831 0 1 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28080.inp" -scrdir="/scratch/" chk=000286860.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 000286860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 11 11 11 10 11 3 5 6 7 10 10 7 8 9 12 13 14 15 16 17 18 19 20 1.3468 1.4665 1.2212 1.3517 1.407 1.365 1.3765 1.3817 1.4127 1.4889 1.4869 1.0993 1.1055 1.0993 1.1043 1.1017 1.1017 1.0943 1.0943 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 10 2 2 5 7 3 3 3 7 4 4 6 6 6 6 12 12 13 7 7 7 15 15 16 1 1 4 1 1 1 18 18 19 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 5 6 6 10 10 7 8 8 6 9 9 12 13 14 13 14 14 15 16 17 16 17 17 4 5 5 18 19 20 19 20 20 116.5324 117.3274 122.2852 120.3875 115.7332 117.282 119.3109 118.1312 122.558 121.3049 117.0068 121.6883 111.4308 111.8223 111.428 106.7952 108.321 106.7943 112.062 111.3798 111.3793 107.2308 107.231 107.2981 121.3713 112.6471 125.9816 109.9802 109.9817 100.5747 111.1747 112.3208 112.3206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 2 6 2 2 5 5 10 10 7 7 3 3 3 3 8 8 3 3 3 7 7 7 4 4 4 6 6 6 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 11 11 11 5 5 6 6 6 6 7 7 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 18 19 20 10 10 7 8 7 8 6 9 1 5 1 4 4 9 4 9 12 13 14 12 13 14 15 16 17 15 16 17 0.0042 179.9924 61.3861 -61.3769 -179.9955 179.9946 0.0094 -179.9916 0.0106 -0.0071 179.995 -0.0005 -179.9996 179.9899 0.0033 -179.9955 -0.0079 0.0024 -179.9985 -179.9998 -0.0007 -119.5076 -0.0652 119.374 60.4946 179.937 -60.6238 -0.0011 120.1254 -120.1275 179.9998 -59.8737 59.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 18403 LenC2= 3397 LenP2D= 12078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.33D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00812 0.00913 0.00940 0.01414 0.01508 0.01700 0.01768 0.01946 0.02029 0.02090 0.02396 0.07302 0.07347 0.07456 0.07479 0.10055 0.10643 0.15322 0.15883 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.17009 0.23389 0.24767 0.25000 0.25000 0.25000 0.25000 0.26318 0.29129 0.33001 0.33208 0.33490 0.33494 0.33655 0.33678 0.33763 0.33972 0.34033 0.34320 0.34439 0.36754 0.41213 0.42114 0.47481 0.48348 0.50496 0.54291 0.56759 0.70660 RFO step: Lambda=-9.35963799D-06. 1 2 3 0.00272154 0.00000409 0.00000000 0.00000258 0.00000038 0.00000038 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 A32 A33 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 2.59640 2.79829 2.45653 2.63027 2.68072 2.59511 2.57414 2.58834 2.66554 2.83908 2.85230 2.08965 2.07949 2.08968 2.07903 2.08981 2.08981 2.08416 2.08416 2.07664 2.04118 2.04227 2.10791 2.13301 2.01264 1.99627 2.04506 2.05083 2.18729 2.13791 2.04159 2.10369 1.93947 1.91212 1.93950 1.89863 1.87451 1.89850 1.90618 1.94274 1.94272 1.90273 1.90275 1.86575 2.08294 1.95875 2.24149 1.93072 1.93073 1.81317 1.90506 1.94159 1.94159 0.00001 3.14152 1.05661 -1.05654 -3.14156 -3.14105 -0.00019 3.14102 -0.00052 0.00019 -3.14134 -0.00006 3.14151 3.14155 0.00005 -3.14144 0.00007 -0.00006 3.14156 3.14147 -0.00009 -2.09964 -0.00114 2.09723 1.04201 3.14052 -1.04430 -0.00014 2.10166 -2.10196 3.14143 -1.03995 1.03961 -0.00060 -0.00027 0.00060 -0.00076 -0.00071 -0.00051 -0.00023 0.00009 0.00021 0.00021 -0.00022 -0.00005 -0.00012 -0.00005 -0.00008 0.00001 0.00001 -0.00006 -0.00006 0.00002 -0.00084 -0.00070 0.00053 0.00017 0.00000 -0.00018 0.00018 0.00076 -0.00094 -0.00028 0.00031 -0.00003 0.00005 0.00009 0.00005 -0.00009 -0.00003 -0.00009 0.00018 0.00002 0.00002 -0.00012 -0.00012 0.00002 -0.00016 0.00005 0.00011 -0.00003 -0.00004 0.00009 0.00007 -0.00004 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00044 0.00005 -0.00045 -0.00010 0.00047 0.00007 -0.00003 -0.00032 -0.00012 0.00008 0.00002 0.00008 0.00000 0.00008 -0.00001 0.00007 0.00007 0.00008 0.00008 0.00000 -0.00030 -0.00013 0.00021 -0.00008 -0.00007 -0.00004 0.00000 0.00018 -0.00018 -0.00005 0.00011 -0.00006 0.00010 0.00003 0.00010 -0.00011 -0.00004 -0.00011 -0.00020 0.00017 0.00017 -0.00002 -0.00002 -0.00011 -0.00016 -0.00007 0.00023 -0.00011 -0.00011 0.00015 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00004 0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00022 -0.00066 0.00193 -0.00092 -0.00276 -0.00105 -0.00040 0.00106 0.00081 0.00046 -0.00062 -0.00032 -0.00035 -0.00032 -0.00023 -0.00015 -0.00015 -0.00039 -0.00039 0.00010 -0.00213 -0.00199 0.00136 0.00063 0.00035 -0.00059 0.00062 0.00241 -0.00303 -0.00080 0.00085 -0.00004 0.00013 0.00036 0.00010 -0.00033 0.00006 -0.00035 0.00139 -0.00028 -0.00026 -0.00076 -0.00076 0.00061 -0.00027 0.00048 -0.00021 0.00017 0.00015 0.00042 0.00023 -0.00049 -0.00049 -0.00009 0.00025 0.00025 -0.00025 0.00000 -0.00138 0.00079 0.00135 0.00137 -0.00090 -0.00088 0.00023 0.00027 0.00005 -0.00035 -0.00053 -0.00015 0.00035 0.00031 0.00034 0.00029 0.00004 -0.00005 -0.00019 0.00005 -0.00003 -0.00017 -0.00008 -0.00029 0.00013 -0.00003 -0.00025 0.00017 -0.00022 -0.00060 0.00149 -0.00103 -0.00230 -0.00098 -0.00043 0.00074 0.00068 0.00054 -0.00060 -0.00024 -0.00035 -0.00024 -0.00023 -0.00008 -0.00008 -0.00031 -0.00031 0.00009 -0.00242 -0.00212 0.00157 0.00055 0.00028 -0.00062 0.00062 0.00259 -0.00321 -0.00085 0.00095 -0.00010 0.00024 0.00039 0.00020 -0.00043 0.00002 -0.00046 0.00119 -0.00010 -0.00009 -0.00078 -0.00078 0.00050 -0.00043 0.00041 0.00002 0.00005 0.00004 0.00058 0.00028 -0.00047 -0.00047 -0.00009 0.00025 0.00020 -0.00020 0.00000 -0.00142 0.00081 0.00140 0.00141 -0.00092 -0.00091 0.00023 0.00028 0.00005 -0.00036 -0.00054 -0.00016 0.00036 0.00032 0.00034 0.00030 0.00008 -0.00005 -0.00023 0.00010 -0.00003 -0.00021 -0.00008 -0.00033 0.00018 -0.00003 -0.00029 0.00022 2.59618 2.79768 2.45802 2.62924 2.67842 2.59414 2.57371 2.58908 2.66622 2.83962 2.85170 2.08941 2.07914 2.08944 2.07880 2.08973 2.08973 2.08386 2.08386 2.07673 2.03876 2.04014 2.10948 2.13356 2.01292 1.99565 2.04568 2.05342 2.18408 2.13706 2.04254 2.10358 1.93970 1.91252 1.93970 1.89820 1.87453 1.89805 1.90737 1.94263 1.94264 1.90195 1.90197 1.86626 2.08251 1.95917 2.24151 1.93078 1.93077 1.81374 1.90534 1.94111 1.94112 -0.00008 -3.14141 1.05682 -1.05674 -3.14155 3.14072 0.00062 -3.14077 0.00089 -0.00073 3.14094 0.00018 -3.14140 -3.14158 -0.00030 3.14121 -0.00009 0.00031 -3.14131 -3.14137 0.00020 -2.09956 -0.00118 2.09700 1.04212 3.14049 -1.04451 -0.00022 2.10133 -2.10178 3.14140 -1.04024 1.03983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000942 0.000258 0.008375 0.002723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.979792e-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 1 2 3 3 4 4 5 6 6 7 8 8 8 9 9 9 11 11 11 10 11 3 5 6 7 10 10 7 8 9 12 13 14 15 16 17 18 19 20 1.374 1.4808 1.2999 1.3919 1.4186 1.3733 1.3622 1.3697 1.4105 1.5024 1.5094 1.1058 1.1004 1.1058 1.1002 1.1059 1.1059 1.1029 1.1029 1.0989 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 10 2 2 5 7 3 3 3 7 4 4 6 6 6 6 12 12 13 7 7 7 15 15 16 1 1 4 1 1 1 18 18 19 1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 5 6 6 10 10 7 8 8 6 9 9 12 13 14 13 14 14 15 16 17 16 17 17 4 5 5 18 19 20 19 20 20 116.951 117.0132 120.7746 122.2122 115.3157 114.3777 117.1732 117.5041 125.3227 122.4933 116.9744 120.5323 111.1232 109.5564 111.1252 108.7835 107.4018 108.7763 109.2162 111.3106 111.3099 109.0186 109.0196 106.8996 119.3438 112.2283 128.4279 110.6223 110.6227 103.8869 109.1518 111.2447 111.2448 -DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 11 11 10 10 10 2 6 2 2 5 5 10 10 7 7 3 3 3 3 8 8 3 3 3 7 7 7 4 4 4 6 6 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 11 11 11 5 5 6 6 6 6 7 7 10 10 10 10 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 4 5 18 19 20 10 10 7 8 7 8 6 9 1 5 1 4 4 9 4 9 12 13 14 12 13 14 15 16 17 15 16 0.0006 -180.004 60.5394 -60.5351 -179.998 180.0314 -0.0111 -180.033 -0.0297 0.0109 180.0143 -0.0034 -180.0048 -180.0023 0.0031 180.009 0.004 -0.0032 -180.0018 -180.0069 -0.0054 -120.3006 -0.0651 120.1626 59.7031 179.9385 -59.8337 -0.008 120.4164 -120.4333 179.9906 -59.585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 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-0.07297 -0.02284 0.21795 1.17444 0.81404 0.77470 0.33179 0.87011 0.94109 0.74550 0.00239 -0.01524 0.20420 1.17412 0.81435 0.72190 0.71702 0.86592 0.96380 0.93058 0.14115 0.24892 0.20840 1.17415 0.81430 0.72579 0.71816 0.95068 0.87429 0.92888 0.22508 0.14750 0.20406 1.17439 0.81435 0.79216 0.24840 0.83141 0.88178 0.81061 -0.01292 0.24274 0.19836 1.17436 0.81426 0.75654 0.67049 0.81172 0.83981 0.98713 0.14116 0.11380 0.19711 0.50880 0.25124 0.50001 0.22277 0.50879 0.25116 0.50462 0.23452 0.50681 0.25690 0.50681 0.25691 0.51343 0.24578 0.51343 0.24578 0.51389 0.24834 -0.0495 -5.6579 -0.0002 5.6581 -53.4824 -73.0409 -63.1392 3.3220 0.0010 -0.0004 9.7384 -9.8200 0.0816 3.3220 0.0010 -0.0004 34.0745 -12.0006 0.0156 -1.3467 -12.9408 0.0071 -0.6817 6.4544 0.0084 -0.0006 -1300.4676 -803.4330 -78.6446 -23.5033 0.0003 6.3312 -0.0158 0.0034 -0.0110 -407.2303 -257.1509 -138.6229 0.0011 -0.0069 -4.7259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.573124 0.000000 3.538474 1.299941 0.000000 2.361690 4.097673 2.798027 0.000000 2.277639 2.295818 1.391879 2.459842 0.000000 4.086389 2.364164 1.418574 2.440636 2.460630 0.000000 3.581559 3.614763 2.414454 1.373275 2.805756 1.410544 0.000000 5.584967 2.785883 2.497590 3.845218 3.801112 1.502379 2.587915 0.000000 4.820045 4.897432 3.813915 2.458553 4.314653 2.535949 1.509372 3.046894 0.000000 1.373953 3.503980 2.321025 1.362174 1.369692 2.713813 2.311102 4.214167 3.689191 0.000000 1.480790 5.902982 4.754494 2.715857 3.642427 4.976572 4.088922 6.460286 4.975205 2.434071 0.000000 6.100152 3.552508 3.238814 4.221622 4.463791 2.162713 2.927409 1.105796 3.038134 4.745637 6.865220 0.000000 5.983759 2.270536 2.535520 4.578306 3.927386 2.138894 3.464479 1.100420 4.121945 4.659183 7.036155 1.793693 0.000000 6.099947 3.550811 3.238013 4.222124 4.463051 2.162749 2.928246 1.105811 3.039925 4.745470 6.865437 1.782417 1.793625 0.000000 4.751643 5.740076 4.554741 2.501234 4.771730 3.431892 2.140488 4.127206 1.100176 3.858733 4.573953 4.102708 5.186185 4.104333 0.000000 5.504303 5.140000 4.185176 3.202835 4.837140 2.859344 2.171271 3.017365 1.105881 4.344802 5.700415 2.607412 4.081140 3.158725 1.796196 0.000000 5.504386 5.139649 4.185098 3.202927 4.837079 2.859204 2.171262 3.017026 1.105879 4.344822 5.700599 3.156126 4.081326 2.608858 1.796206 1.776785 0.000000 2.135304 6.162398 4.967778 2.691673 4.006178 5.004706 3.992781 6.434120 4.696201 2.744402 1.102893 6.899317 7.090554 6.663515 4.199634 5.562755 5.268090 0.000000 2.135309 6.162453 4.967648 2.691611 4.006127 5.004605 3.992699 6.434054 4.696149 2.744378 1.102892 6.663204 7.090187 6.899839 4.199683 5.267795 5.562877 1.797459 0.000000 2.044857 6.617477 5.564781 3.784859 4.321685 5.951787 5.153006 7.449641 6.074045 3.294684 1.098909 7.880758 7.953234 7.880839 5.654671 6.787788 6.787984 1.817222 1.817223 0.000000 1.7511385 0.8785112 0.5916206 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 18403 LenC2= 3390 LenP2D= 12038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.39D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.669598410228 -547.750616117893 -0.081017707665 -547.705357002329 0.045259115564 -547.404732926468 0.300624075861 -547.404736443155 -0.000003516687 -547.257838651819 0.146897791336 -547.604235880348 -0.346397228529 -547.695970963488 -0.091735083139 -547.952095168190 -0.256124204703 -547.954232007000 -0.002136838809 -547.960664420292 -0.006432413292 -547.960855225147 -0.000190804855 -547.960890194988 -0.000034969841 -547.960897597561 -0.000007402573 -547.960898082336 -0.000000484775 -547.960898116726 -0.000000034390 -547.960898121490 -0.000000004763 -547.960898122494 -0.000000001004 -547.960898122603 -0.000000000109 -547.960898122612 -0.000000000009 -547.960898123 20 5.460635067291e+02 -2.527674264022e+03 8.098647704864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94804600e-02 -2.22599247e+00 -9.13091622e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003504501 0.005017138 -0.000005835 -0.066580274 0.073824334 -0.000000088 0.042113667 -0.070476875 0.000018400 0.019264747 0.009734769 -0.000006921 0.043411815 0.002818121 -0.000014586 -0.005454513 -0.017981056 -0.000002759 0.004342589 0.017375608 -0.000001298 -0.011669004 0.007988156 0.000011045 -0.002356995 -0.014528222 -0.000001413 -0.037687333 -0.004016089 0.000019708 0.006341588 0.008942005 0.000000579 -0.000985145 -0.004098975 0.002389745 0.004314631 -0.000158449 -0.000005905 -0.000996112 -0.004092171 -0.002401008 0.001087132 0.005570812 -0.000000317 -0.003351782 -0.000246301 0.001535923 -0.003352446 -0.000245423 -0.001534286 0.001277086 -0.004772201 -0.002777637 0.001273833 -0.004770985 0.002776930 0.005502016 -0.005884197 -0.000000280 0.073824334 0.019114016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.972456499716 -547.972510357087 -0.000053857371 -547.972482741407 0.000027615680 -547.972516489356 -0.000033747949 -547.972520013066 -0.000003523710 -547.972490900090 0.000029112976 -547.972490719664 0.000000180426 -547.972490920684 -0.000000201019 -547.972491017694 -0.000000097011 -547.972491041194 -0.000000023500 -547.972491045225 -0.000000004031 -547.972491045360 -0.000000000135 -547.972491045378 -0.000000000018 -547.972491045373 0.000000000005 -547.972491045 14 5.455942394765e+02 -2.514979200521e+03 8.038669510924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -18.815401 -18.774433 -14.180282 -14.048924 -14.025518 -10.039377 -9.987106 -9.975901 -9.956496 -9.917736 -9.915829 -1.061645 -1.008040 -0.916438 -0.853903 -0.786125 -0.702109 -0.694584 -0.649970 -0.601332 -0.588736 -0.538564 -0.488811 -0.464482 -0.435284 -0.423746 -0.416731 -0.404954 -0.398070 -0.386809 -0.382452 -0.367851 -0.366439 -0.356965 -0.307892 -0.297669 -0.290175 -0.242505 -0.232325 -0.225799 -0.219935 -0.109967 -0.071785 0.027485 0.034881 0.068714 0.070219 0.090023 0.101306 0.105629 0.129135 0.131956 0.147975 0.153244 0.160464 0.168951 0.177659 0.192971 0.198599 0.210421 0.215556 0.215665 0.234693 0.237967 0.252151 0.263812 0.277365 0.278336 0.283794 0.300724 0.317566 0.327085 0.371467 0.372906 0.379374 0.392299 0.408443 0.422433 0.429397 0.487781 0.504083 0.534075 0.537119 0.547291 0.555414 0.598338 0.605007 0.662498 0.684424 0.693711 0.712062 0.721773 0.776968 0.783123 0.805423 0.834399 0.848628 0.860731 0.870932 0.902028 0.983678 0.988789 1.031474 1.049761 1.080091 1.095441 1.116006 1.122731 1.154618 1.181088 1.227120 1.307239 1.313126 1.404103 1.485465 1.668078 1.727524 22.314836 22.395291 22.504271 22.593906 22.602847 22.656272 31.342673 31.496539 31.529081 41.509710 41.522794 29.116028 29.117916 22.047264 22.045533 22.045006 15.956759 15.956047 15.954992 15.958405 15.955246 15.955455 2.320424 2.475702 2.165843 2.202217 1.971022 1.605974 1.713908 1.670489 1.856034 1.815130 1.595122 1.847031 1.333187 1.997329 1.299857 1.614929 1.109287 1.604259 1.410605 1.034043 1.168609 1.236971 1.349912 2.187908 1.510242 2.014221 2.136079 1.955044 2.481664 2.005429 2.308824 1.854205 2.428726 2.272727 1.688437 1.650996 1.531258 1.360310 1.331030 1.883506 1.073501 1.600115 2.073650 1.621835 1.117258 1.292590 1.894253 1.023575 1.640843 1.129707 2.262375 1.137447 1.761341 2.108614 1.563189 2.035668 1.293645 1.448692 1.885011 1.953762 2.458930 2.217342 1.357248 2.060512 2.369184 2.237742 1.514982 1.972176 3.265145 3.129159 2.010124 2.680045 2.125702 2.056608 2.197969 2.246936 2.062195 2.437780 2.326258 2.286471 2.261817 2.444712 2.704378 2.547404 2.781864 2.836571 2.685827 2.734328 2.768349 2.522730 2.909814 2.807774 2.508577 2.665538 2.745098 2.710920 2.558309 2.728259 2.618964 3.206954 3.653967 2.651244 3.956674 4.140755 5.162378 5.337749 57.411528 57.402942 57.390964 57.391271 57.408581 57.382289 80.079629 80.060850 80.067382 105.844399 105.845560 5.455942394765D+02 PT383.300S 2018-04-16T02:22:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.196680 -0.208404 -0.064005 -0.109620 0.005702 0.242731 0.156975 -0.786151 -0.762886 0.018727 -0.506379 0.239967 0.277216 0.240053 0.260853 0.236288 0.236278 0.240782 0.240783 0.237769 0.00000 -10.03938 -9.98711 -9.97590 -9.95650 -9.91774 -9.91583 -1.06165 -1.00804 -0.91644 -0.85390 -0.78613 -0.70211 -0.69458 -0.64997 -0.60133 -0.58874 -0.53856 -0.48881 -0.46448 -0.43528 -0.42375 -0.41673 -0.40495 -0.39807 -0.38681 -0.38245 -0.36785 -0.36644 -0.35696 -0.30789 -0.29767 -0.29017 -0.24251 -0.23233 -0.22580 -0.21993 -0.10997 -0.07178 0.02749 0.03488 0.06871 0.07022 0.09002 0.10131 0.10563 0.12914 0.13196 0.14798 0.15324 0.16046 0.16895 0.17766 0.19297 0.19860 0.21042 0.21556 0.21566 0.23469 0.23797 0.25215 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.217464 -0.244374 -0.092694 -0.096513 0.020867 0.282965 0.132725 -0.766791 -0.749953 0.031709 -0.505635 0.238685 0.282101 0.238797 0.258281 0.235922 0.235899 0.238343 0.238342 0.238787 0.00000 -2.49090522e-02 -2.36018876e+00 1.35340637e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0633 -5.9990 0.0003 5.9993 -53.8035 -73.3630 -63.4746 3.4692 -0.0002 0.0017 9.7435 -9.8160 0.0725 3.4692 -0.0002 0.0017 35.8709 -14.1426 0.0082 -0.1095 -16.8284 0.0036 -0.4251 5.5416 0.0096 -0.0036 -1320.1945 -819.3197 -79.1990 -20.9162 -0.0086 11.6610 -0.0007 -0.0022 -0.0006 -414.1836 -263.7896 -140.5770 0.0101 -0.0190 -2.5972 0 -547.972491 5.093E-9 4.24E-4 7.244065,-7.2979427,0.0538777,2.5792606,-0.0001811,0.001253 C01 [X(C6H9N3O2)] -0.0249091 -2.3601888 0.0001353 @ -0.000265675 0.000050119 -0.000003335 -0.000002115 0.000782116 0.000037588 0.000672681 -0.001704058 -0.000100266 -0.000386378 0.000325912 -0.000005936 -0.000809735 0.000346051 0.000018442 0.000502710 0.001828879 0.000022404 0.000327923 -0.000864920 0.000007965 -0.000009365 -0.000602079 0.000006716 0.000007144 0.000410195 -0.000003274 0.000467237 -0.000402767 0.000024761 -0.000474842 -0.000103449 -0.000002888 -0.000044167 0.000062490 -0.000033399 -0.000025450 -0.000147886 -0.000001726 -0.000042185 0.000065809 0.000032675 -0.000147986 -0.000074569 -0.000000659 0.000065749 -0.000051905 0.000037605 0.000064801 -0.000053060 -0.000036956 0.000025679 0.000087311 0.000016031 0.000024469 0.000088105 -0.000015643 0.000049507 -0.000042294 -0.000000106 146.0831 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000286860 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28439.inp" -scrdir="/scratch/" chk=000286860-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 000286860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001825 0.000422 0.010371 0.004006 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.149974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 617.5455209625 128 300 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.573124 0.000000 3.538474 1.299941 0.000000 2.361690 4.097673 2.798028 0.000000 2.277639 2.295818 1.391879 2.459842 0.000000 4.086389 2.364164 1.418574 2.440636 2.460630 0.000000 3.581559 3.614763 2.414455 1.373275 2.805756 1.410544 0.000000 5.584966 2.785883 2.497589 3.845218 3.801111 1.502378 2.587915 0.000000 4.820044 4.897431 3.813915 2.458554 4.314653 2.535949 1.509371 3.046893 0.000000 1.373953 3.503980 2.321025 1.362174 1.369692 2.713813 2.311103 4.214166 3.689191 0.000000 1.480790 5.902983 4.754494 2.715857 3.642427 4.976573 4.088922 6.460285 4.975205 2.434072 0.000000 6.100152 3.552508 3.238814 4.221622 4.463791 2.162712 2.927409 1.105796 3.038133 4.745637 6.865220 0.000000 5.983758 2.270535 2.535519 4.578306 3.927386 2.138893 3.464479 1.100420 4.121944 4.659182 7.036155 1.793693 0.000000 6.099946 3.550811 3.238013 4.222124 4.463051 2.162749 2.928246 1.105811 3.039924 4.745470 6.865436 1.782416 1.793625 0.000000 4.751643 5.740077 4.554741 2.501235 4.771730 3.431892 2.140488 4.127206 1.100176 3.858734 4.573953 4.102708 5.186185 4.104333 0.000000 5.504302 5.140000 4.185176 3.202835 4.837139 2.859344 2.171271 3.017365 1.105880 4.344802 5.700415 2.607412 4.081139 3.158725 1.796195 0.000000 5.504385 5.139650 4.185099 3.202927 4.837079 2.859204 2.171261 3.017027 1.105879 4.344822 5.700599 3.156127 4.081327 2.608858 1.796206 1.776785 0.000000 2.135304 6.162398 4.967779 2.691673 4.006178 5.004706 3.992781 6.434119 4.696201 2.744402 1.102892 6.899317 7.090554 6.663514 4.199634 5.562754 5.268090 0.000000 2.135309 6.162453 4.967649 2.691611 4.006127 5.004605 3.992699 6.434054 4.696149 2.744379 1.102893 6.663204 7.090186 6.899839 4.199682 5.267794 5.562876 1.797459 0.000000 2.044857 6.617478 5.564781 3.784859 4.321685 5.951787 5.153006 7.449641 6.074045 3.294685 1.098909 7.880759 7.953234 7.880839 5.654672 6.787788 6.787984 1.817222 1.817224 0.000000 C6H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:9,8,11,7,6,10,4,5,3,2,1/CRV:4.3,5.3,6.3,7.2,8.2,10.1/rA:20OO1NN2N2C3C3CCC3CHHHHHHHHH/rB:;s2;;s3;s3;s4s6;s6;s7;s1s4s5;s1;s8;s8;s8;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.7511385 0.8785112 0.5916206 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= 18403 LenC2= 3390 LenP2D= 12038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.39D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.666659994436 -547.725021793033 -0.058361798597 -547.622670110244 0.102351682789 -547.295705520142 0.326964590102 -547.295719948541 -0.000014428399 -546.866558052516 0.429161896026 -547.342216459430 -0.475658406914 -547.023663207225 0.318553252205 -547.942986806407 -0.919323599182 -547.941892680810 0.001094125596 -547.969606756849 -0.027714076039 -547.971998541112 -0.002391784262 -547.972476702063 -0.000478160951 -547.972484721135 -0.000008019072 -547.972488186758 -0.000003465623 -547.972488490709 -0.000000303952 -547.972488503784 -0.000000013075 -547.972488505337 -0.000000001553 -547.972488505817 -0.000000000480 -547.972488505887 -0.000000000070 -547.972488505891 -0.000000000004 -547.972488506 21 5.455942662465e+02 -2.514979252619e+03 8.038669769045e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 3.49D+02 1.25D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 2.80D+02 4.03D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 7.83D-01 1.40D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 5.24D-04 2.65D-03. 40 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 5.26D-08 2.77D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.13D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 1.11D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.036 4.517 107.473 -0.006 -0.003 52.092 280.410 50.750 271.671 -0.019 -0.016 81.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.600S 2018-04-16T02:25:08.000+02:00 -18.81540 -18.77443 -14.18028 -14.04892 -14.02552 -10.03937 -9.98711 -9.97590 -9.95650 -9.91774 -9.91583 -1.06164 -1.00804 -0.91644 -0.85390 -0.78613 -0.70211 -0.69458 -0.64997 -0.60133 -0.58874 -0.53856 -0.48881 -0.46448 -0.43528 -0.42375 -0.41673 -0.40495 -0.39807 -0.38681 -0.38245 -0.36785 -0.36644 -0.35696 -0.30789 -0.29767 -0.29017 -0.24251 -0.23232 -0.22580 -0.21994 -0.10997 -0.07178 0.02749 0.03488 0.06871 0.07022 0.09002 0.10131 0.10563 0.12913 0.13196 0.14798 0.15325 0.16046 0.16895 0.17767 0.19297 0.19860 0.21042 0.21557 0.21567 0.23470 0.23797 0.25215 0.26381 0.27737 0.27837 0.28379 0.30072 0.31758 0.32708 0.37147 0.37290 0.37937 0.39231 0.40845 0.42243 0.42940 0.48779 0.50408 0.53408 0.53712 0.54729 0.55541 0.59833 0.60501 0.66249 0.68441 0.69371 0.71207 0.72177 0.77696 0.78312 0.80542 0.83440 0.84863 0.86073 0.87093 0.90203 0.98368 0.98879 1.03148 1.04976 1.08010 1.09544 1.11601 1.12273 1.15462 1.18110 1.22713 1.30725 1.31313 1.40410 1.48546 1.66808 1.72752 22.31484 22.39529 22.50427 22.59391 22.60285 22.65627 31.34268 31.49654 31.52908 41.50971 41.52279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.217467 -0.244366 -0.092689 -0.096546 0.020844 0.282964 0.132734 -0.766796 -0.749977 0.031745 -0.505620 0.238689 0.282103 0.238801 0.258287 0.235928 0.235906 0.238339 0.238338 0.238785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.217467 -0.244366 -0.092689 -0.096546 0.020844 0.282964 0.132734 -0.007204 -0.019856 0.031745 0.209842 0.00000 -6.52072865e-02 2.35940448e+00 -1.35150885e-04 1.37036189e+02 4.51746459e+00 1.07472641e+02 -5.52483847e-03 -2.90691737e-03 5.20921432e+01 -72.3647 0.0006 0.0008 0.0008 8.7367 10.6660 11.1158 76.5729 82.8116 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -72.2952 76.4880 82.8058 108.4104 141.9679 193.4934 199.7988 210.2010 288.1084 319.3181 368.9283 390.2708 483.6337 530.5017 571.0439 583.4501 652.3739 686.9790 721.3061 731.3275 906.2455 916.3336 971.9936 995.6688 1027.9747 1052.6745 1092.8794 1111.3615 1128.5992 1154.3610 1206.1435 1294.9768 1343.1198 1365.3328 1395.3825 1409.4277 1412.5771 1450.7352 1454.3737 1458.0866 1459.8249 1460.9892 1470.8378 1483.2773 1547.6661 2984.4530 2988.4044 3003.4450 3058.5016 3065.8202 3105.6039 3120.3362 3125.4410 3148.9603 1.0409 1.2737 2.1848 2.6463 1.2137 3.1687 6.5177 4.3395 2.5554 4.6052 3.3945 6.5085 5.9696 7.2756 4.1933 6.5041 4.7597 9.8198 6.5495 8.4612 7.1881 2.4934 4.0700 2.2743 1.4120 1.5519 4.3152 1.2498 2.5786 1.6109 5.4119 7.6980 7.1733 2.2586 1.3507 1.5642 2.1204 1.0513 1.5476 1.1146 1.0463 1.0600 1.5341 1.0449 6.5749 1.0382 1.0387 1.0295 1.0978 1.0969 1.1046 1.0967 1.0986 1.1046 0.0032 0.0044 0.0088 0.0183 0.0144 0.0699 0.1533 0.1130 0.1250 0.2767 0.2722 0.5841 0.8227 1.2064 0.8056 1.3045 1.1935 2.7305 2.0077 2.6663 3.4782 1.2335 2.2655 1.3284 0.8791 1.0132 3.0367 0.9095 1.9351 1.2647 4.6387 7.6059 7.6243 2.4807 1.5495 1.8308 2.4928 1.3036 1.9287 1.3961 1.3137 1.3331 1.9553 1.3544 9.2788 5.4485 5.4652 5.4717 6.0503 6.0743 6.2771 6.2913 6.3229 6.4536 0.1569 0.1417 6.6744 0.7392 0.0786 4.5314 1.1843 2.0155 1.0090 0.0822 1.5068 4.6062 16.5883 1.6847 4.1392 9.1033 4.1496 0.4605 8.2568 12.8996 7.1626 3.5915 27.3342 39.5899 6.3411 0.0210 11.1070 0.0861 22.7608 25.7214 16.1766 433.8645 199.1996 58.1723 3.7321 112.3263 62.2556 16.8436 126.1038 4.9202 7.5640 31.5627 72.0477 32.6368 108.1020 24.4404 3.0031 41.8068 21.7320 4.9828 27.8234 1.1715 7.7305 20.3681 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.06 0.43 0.24 0.00 0.00 -0.49 -0.06 -0.43 0.24 0.00 0.00 0.28 0.25 0.07 -0.17 -0.25 -0.07 -0.17 0.00 -0.01 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