Gaussian 09 GINC-KIMIK2023 CBGUSER 000243948 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.0937 0 1 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29872.inp" -scrdir="/scratch/" chk=000243948.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 7 9 12 8 9 8 11 10 11 9 14 15 11 16 17 8 10 13 1.4129 1.4137 1.0015 1.405 1.3666 1.3585 1.3813 1.3465 1.4029 1.4085 1.0149 1.0226 1.3877 1.0106 1.0091 1.4624 1.4003 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 9 9 14 11 11 16 1 1 8 2 2 3 1 1 2 4 4 7 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 12 12 9 11 11 14 15 15 16 17 17 8 10 10 3 7 7 2 5 5 7 13 13 4 6 6 105.7216 125.3323 128.1419 105.4437 114.5284 118.0182 115.2573 112.9912 111.1106 118.2966 118.5377 117.091 106.2371 134.722 119.039 128.8291 109.3 121.8684 113.2553 121.3831 125.24 119.9199 117.2523 122.8264 126.588 117.0542 116.3074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 7 7 12 12 9 9 8 8 11 11 8 8 11 11 10 10 14 14 15 15 16 16 17 17 1 1 10 10 1 1 8 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 9 9 8 8 11 11 10 10 11 11 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 8 10 8 10 2 5 2 5 3 7 1 5 2 7 4 6 7 13 3 6 1 2 1 2 3 4 3 4 2 3 2 3 4 13 4 13 1.3892 -179.1445 171.7975 -8.7362 -2.1658 174.0248 -172.2128 3.9778 179.5734 -0.9939 1.9731 -174.0448 178.5305 -0.839 2.2572 -175.0537 0.8653 -179.5495 -2.3353 174.9932 50.9352 -133.3509 -179.8092 -4.0952 -14.5328 167.8756 -166.3575 16.0509 -0.2761 179.2035 -179.8424 -0.3628 -179.0665 1.3724 0.3475 -179.2137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 102 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= 2907 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.59D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00751 0.01579 0.01609 0.01670 0.01726 0.01854 0.01889 0.01933 0.02151 0.02185 0.03717 0.03987 0.05023 0.13939 0.15899 0.16000 0.16009 0.16037 0.16154 0.23311 0.24057 0.24660 0.24948 0.25011 0.25036 0.28324 0.33941 0.34226 0.40096 0.42361 0.43346 0.43813 0.43977 0.44578 0.44674 0.45542 0.46003 0.46882 0.47841 0.48249 0.49556 0.51305 0.55814 0.61750 RFO step: Lambda=-5.54844348D-07. 1 2 0.00078138 0.00000084 0.00003483 0.00003482 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 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 2.66901 2.64927 1.92344 2.65319 2.55496 2.56326 2.60192 2.58363 2.61611 2.59677 1.91774 1.92086 2.60721 1.91954 1.91884 2.72938 2.64458 2.07133 1.85631 2.20552 2.22133 1.82387 1.99309 2.04457 2.14876 2.04281 2.09161 2.07618 2.07932 2.12764 1.83099 2.37632 2.07587 2.21535 1.93167 2.13616 1.98193 2.14309 2.15816 2.09121 2.03267 2.15930 2.22546 2.03343 2.02430 0.00158 3.13930 3.13680 -0.00867 -0.00042 3.14069 -3.13556 0.00555 -3.14056 0.00200 -0.00098 3.14111 -3.14147 -0.00095 -0.00023 -3.14099 0.00019 -3.14144 0.00062 3.14139 -0.00238 3.13868 3.13893 -0.00320 -0.00487 3.13746 -3.13693 0.00540 -0.00227 3.14024 -3.14080 0.00171 -3.13858 0.00304 -0.00127 3.14036 -0.00010 0.00014 -0.00009 0.00007 0.00006 -0.00013 0.00014 0.00005 -0.00002 -0.00013 -0.00012 -0.00004 0.00002 -0.00005 -0.00004 0.00010 -0.00007 -0.00001 -0.00001 0.00007 -0.00006 -0.00010 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00004 -0.00007 0.00011 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00005 0.00003 -0.00008 0.00002 -0.00007 0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00005 -0.00002 -0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00005 0.00004 0.00003 -0.00004 -0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00004 0.00012 -0.00006 0.00021 0.00014 0.00000 0.00013 0.00014 0.00010 0.00009 -0.00007 -0.00001 0.00005 -0.00005 -0.00007 0.00007 -0.00006 -0.00004 0.00003 0.00039 -0.00057 0.00002 -0.00002 0.00003 0.00004 -0.00029 -0.00019 -0.00025 -0.00044 0.00041 0.00005 0.00008 -0.00013 -0.00010 -0.00006 0.00016 -0.00006 -0.00002 0.00008 0.00008 -0.00025 0.00018 -0.00010 0.00006 0.00003 -0.00043 0.00064 -0.00112 -0.00005 -0.00046 -0.00048 0.00021 0.00019 -0.00006 -0.00141 0.00116 0.00118 -0.00118 0.00032 0.00044 -0.00067 -0.00020 0.00027 -0.00051 0.00060 0.00434 0.00432 0.00192 0.00190 0.00064 -0.00034 0.00025 -0.00074 0.00116 -0.00012 0.00031 -0.00096 -0.00030 -0.00081 0.00088 0.00037 -0.00028 0.00018 -0.00008 0.00006 -0.00003 -0.00024 0.00016 0.00010 -0.00014 -0.00047 -0.00019 -0.00009 0.00003 -0.00006 0.00000 0.00014 -0.00013 -0.00001 -0.00012 0.00038 -0.00023 -0.00040 -0.00009 -0.00016 0.00001 -0.00011 0.00010 -0.00017 -0.00032 0.00050 -0.00004 -0.00003 0.00007 -0.00021 0.00024 -0.00003 0.00032 0.00007 -0.00039 0.00001 -0.00026 0.00025 0.00019 -0.00012 -0.00008 -0.00067 0.00100 0.00278 0.00446 0.00038 0.00155 -0.00311 -0.00194 -0.00095 -0.00054 0.00010 -0.00108 0.00085 0.00040 -0.00011 0.00031 0.00065 -0.00055 -0.00042 -0.00084 -0.00207 -0.00078 -0.00014 0.00114 0.00104 0.00141 -0.00133 -0.00096 0.00077 0.00116 -0.00055 -0.00016 -0.00224 -0.00095 -0.00039 0.00090 -0.00025 0.00029 -0.00014 0.00028 0.00012 -0.00024 0.00029 0.00024 -0.00003 -0.00038 -0.00027 -0.00010 0.00008 -0.00011 -0.00007 0.00021 -0.00020 -0.00005 -0.00007 0.00083 -0.00075 -0.00038 -0.00011 -0.00014 0.00020 -0.00025 0.00005 -0.00032 -0.00066 0.00101 0.00000 0.00006 -0.00005 -0.00032 0.00019 0.00013 0.00025 0.00006 -0.00031 0.00009 -0.00051 0.00042 0.00009 -0.00005 -0.00004 -0.00110 0.00164 0.00167 0.00442 -0.00008 0.00107 -0.00289 -0.00174 -0.00102 -0.00196 0.00126 0.00010 -0.00033 0.00071 0.00033 -0.00037 0.00045 -0.00028 -0.00093 -0.00024 0.00227 0.00354 0.00178 0.00305 0.00168 0.00107 -0.00109 -0.00170 0.00193 0.00104 -0.00024 -0.00113 -0.00255 -0.00176 0.00049 0.00127 2.66876 2.64957 1.92330 2.65347 2.55508 2.56302 2.60221 2.58388 2.61608 2.59639 1.91747 1.92076 2.60729 1.91943 1.91877 2.72959 2.64439 2.07129 1.85625 2.20635 2.22058 1.82350 1.99298 2.04443 2.14896 2.04256 2.09166 2.07586 2.07866 2.12865 1.83099 2.37638 2.07582 2.21504 1.93186 2.13629 1.98218 2.14315 2.15785 2.09130 2.03216 2.15973 2.22555 2.03338 2.02426 0.00048 3.14094 3.13847 -0.00426 -0.00050 -3.14143 -3.13845 0.00381 -3.14157 0.00005 0.00028 3.14120 3.14139 -0.00023 0.00010 -3.14135 0.00064 3.14147 -0.00030 3.14115 -0.00011 -3.14097 3.14071 -0.00015 -0.00319 3.13853 -3.13801 0.00370 -0.00034 3.14128 -3.14103 0.00058 -3.14113 0.00129 -0.00078 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000054 0.003757 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068106e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 10 7 9 12 8 9 8 11 10 11 9 14 15 11 16 17 8 10 13 1.4124 1.4019 1.0178 1.404 1.352 1.3564 1.3769 1.3672 1.3844 1.3742 1.0148 1.0165 1.3797 1.0158 1.0154 1.4443 1.3995 1.0961 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 9 8 8 10 9 9 14 11 11 16 1 1 8 2 2 3 1 1 2 4 4 7 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 9 12 12 9 11 11 14 15 15 16 17 17 8 10 10 3 7 7 2 5 5 7 13 13 4 6 6 106.359 126.3673 127.2726 104.5001 114.1958 117.1453 123.1147 117.0447 119.8406 118.9564 119.1364 121.9049 104.9078 136.1532 118.9387 126.9303 110.6767 122.393 113.5562 122.7902 123.6535 119.8176 116.4634 123.719 127.5096 116.5068 115.9836 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 12 12 7 7 12 12 9 9 8 8 11 11 8 8 11 11 10 10 14 14 15 15 16 16 17 17 1 1 10 10 1 1 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 8 8 9 9 8 8 11 11 10 10 11 11 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 8 10 8 10 2 5 2 5 3 7 1 5 2 7 4 6 7 13 3 6 1 2 1 2 3 4 3 4 2 3 2 3 4 13 4 0.0906 179.8686 179.7252 -0.4968 -0.0239 -180.0518 -179.6541 0.318 -179.9406 0.1148 -0.056 179.9721 180.0071 -0.0542 -0.0133 -179.9654 0.0107 180.009 0.0358 179.9882 -0.1363 -180.167 179.8473 -0.1833 -0.279 179.7632 -179.7327 0.3095 -0.1301 179.9224 -179.9543 0.0981 -179.8274 0.1744 -0.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.322014 0.000000 3.595808 2.492617 0.000000 3.756775 4.168426 2.487178 0.000000 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1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15911 0.83118 0.82494 0.72527 0.97020 0.98574 1.17265 0.14653 0.15610 0.46917 1.15980 0.83030 0.88719 0.76278 0.89275 1.09509 0.92150 -0.06347 0.26932 0.31461 1.15970 0.83040 0.88383 0.72883 0.90641 1.13364 0.89939 -0.10212 0.28813 0.29633 1.15972 0.83042 0.88536 0.71981 1.08332 0.96131 0.88930 0.18931 0.02166 0.31000 1.15922 0.83116 0.83554 0.75687 0.93341 1.02380 1.15386 0.17712 0.22705 0.47457 1.15911 0.83130 0.82728 0.73113 0.95624 0.99351 1.19674 0.17487 0.16018 0.53998 1.17425 0.81419 0.75458 0.30154 0.82312 0.92429 0.86958 -0.09220 -0.04240 0.23739 1.17436 0.81412 0.77276 0.35986 0.88256 0.87972 0.80723 -0.10035 0.23060 0.21545 1.17445 0.81431 0.78078 0.23522 0.86226 0.82465 0.82243 -0.01171 0.20542 0.19976 1.17435 0.81418 0.76155 0.48218 0.87578 0.95894 0.77465 0.14142 0.14853 0.21925 1.17446 0.81437 0.77988 0.27060 0.85951 0.86150 0.79269 0.06958 0.20898 0.20206 0.49595 0.19406 0.51608 0.24714 0.50058 0.19537 0.48991 0.17726 0.49463 0.18516 0.49573 0.18697 3.3289 -3.1385 -0.3022 4.5851 -38.1794 -61.9718 -66.9815 -9.9302 -7.0020 0.7938 17.5315 -6.2609 -11.2706 -9.9302 -7.0020 0.7938 25.3554 -19.1902 -1.7823 8.5142 29.2237 -12.6764 -0.1186 1.8218 1.8246 -0.4895 -1191.8559 -412.5628 -70.4764 -46.7450 -148.0233 -33.4449 1.3651 -26.3425 3.3515 -313.9581 -342.8287 -93.6875 18.8362 -5.5318 6.7790 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.304003 0.000000 3.567069 2.469743 0.000000 3.779199 4.169432 2.476605 0.000000 2.437279 2.403214 4.791095 5.919601 0.000000 5.444709 4.804913 2.344126 2.343847 7.063106 0.000000 1.412379 2.342939 2.454596 2.393841 3.574023 4.074091 0.000000 2.265062 1.404008 1.356420 2.779241 3.513159 3.550423 1.444327 0.000000 1.401935 1.352027 3.502646 4.557402 1.374150 5.723553 2.252914 2.179402 0.000000 2.608495 3.645930 2.849257 1.367200 4.939883 3.586331 1.399453 2.449617 3.645580 0.000000 4.067792 3.646577 1.376877 1.384386 5.786207 1.379674 2.694746 2.294903 4.425058 2.347950 0.000000 1.017841 3.278192 4.520053 4.343554 2.784033 6.242646 2.176158 3.256945 2.174802 3.028913 4.865534 0.000000 3.027257 4.547033 3.944137 2.099118 5.462964 4.441408 2.205211 3.472802 4.289643 1.096102 3.329350 3.087556 0.000000 2.707813 3.327615 5.610213 6.436588 1.014824 7.810204 4.043125 4.281051 2.107572 5.315801 6.485362 2.670452 5.655142 0.000000 3.328586 2.594933 5.063885 6.538162 1.016475 7.399351 4.294374 3.919254 2.047366 5.690822 6.210164 3.781758 6.317506 1.757742 0.000000 5.957797 4.925556 2.509564 3.269718 7.290129 1.015775 4.665309 3.852111 6.012201 4.410547 2.071785 6.835954 5.342238 8.119771 7.491882 0.000000 6.048057 5.685578 3.268547 2.506224 7.859463 1.015409 4.639905 4.363150 6.496777 3.866747 2.073344 6.750552 4.530066 8.545267 8.267497 1.775696 0.000000 3.3784961 0.7320296 0.6016651 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= 120 120 120 120 120 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 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 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= 2908 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.43D-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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -521.813933834986 -521.803018182957 0.010915652029 -521.953154971967 -0.150136789010 -521.963949349500 -0.010794377533 -521.991550802268 -0.027601452767 -521.992345208743 -0.000794406475 -521.992544779514 -0.000199570771 -521.992558788450 -0.000014008937 -521.992561951961 -0.000003163511 -521.992528247110 0.000033704852 -521.992528251066 -0.000000003956 -521.992528351358 -0.000000100292 -521.992528372758 -0.000000021400 -521.992528379780 -0.000000007022 -521.992528380132 -0.000000000352 -521.992528380152 -0.000000000020 -521.992528380156 -0.000000000004 -521.992528380 17 5.196343030339e+02 -2.366158713917e+03 7.503196931201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29187837. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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. 1.30970646e+00 -1.23479346e+00 -1.18880088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.011157534 0.027810505 0.000935985 0.010489040 -0.004992494 0.002991370 -0.002884018 -0.000374750 -0.001263106 -0.018955503 0.017872143 -0.001063514 -0.015731916 0.006376356 -0.009245050 0.006745516 -0.002469095 0.006910667 0.001362742 0.007994509 -0.003166329 0.005239404 -0.021809347 0.001110572 -0.003905810 0.002289704 0.002517831 0.012051997 -0.003417674 0.000541594 0.006617034 -0.008070681 -0.002700929 0.009300770 -0.012331149 0.002061861 -0.001131733 -0.001111555 0.000194631 0.006131498 -0.009774852 -0.001130496 -0.002790408 0.002548986 0.004772415 0.003288751 0.007997156 -0.001901403 -0.004669830 -0.008537764 -0.001566099 0.027810505 0.008492630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.999626541981 -521.999644605195 -0.000018063213 -521.999644444364 0.000000160830 -521.999644769493 -0.000000325128 -521.999644836051 -0.000000066558 -521.999644839944 -0.000000003893 -521.999644840200 -0.000000000256 -521.999644840240 -0.000000000040 -521.999644840245 -0.000000000005 -521.999644840 9 5.197369745810e+02 -2.371863494547e+03 7.532326631144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29187994. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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 -14.061250 -14.038655 -13.996629 -13.984808 -13.982833 -13.981433 -10.018828 -9.987226 -9.957896 -9.943083 -9.942700 -0.954664 -0.899938 -0.853100 -0.823800 -0.807392 -0.784972 -0.685970 -0.601933 -0.586202 -0.572265 -0.533100 -0.512228 -0.476673 -0.465996 -0.455883 -0.419403 -0.415322 -0.397412 -0.375240 -0.363511 -0.301983 -0.284770 -0.251076 -0.247380 -0.222970 -0.202862 -0.184399 -0.172344 -0.055782 -0.009507 0.020481 0.023579 0.056948 0.082292 0.089363 0.108095 0.118840 0.129427 0.139527 0.159262 0.176461 0.198086 0.212403 0.240309 0.247662 0.254904 0.269668 0.286382 0.295859 0.297322 0.307046 0.325415 0.338642 0.352012 0.376807 0.377580 0.387785 0.401637 0.409271 0.424618 0.427307 0.438431 0.466987 0.480602 0.501590 0.501767 0.527943 0.548147 0.562648 0.577594 0.598078 0.628340 0.645658 0.664143 0.673463 0.680911 0.721930 0.749155 0.765493 0.783038 0.802480 0.819780 0.846307 0.869991 0.907848 0.917649 0.936898 0.956368 1.000278 1.022685 1.058844 1.104767 1.188541 1.228218 1.336265 1.340572 1.400625 1.431547 1.452338 1.527624 22.348483 22.419130 22.488538 22.581253 22.668409 31.432687 31.466164 31.475514 31.531546 31.536260 31.579555 22.045309 22.046660 22.046156 22.046769 22.046719 22.045943 15.957787 15.958681 15.954088 15.954082 15.955451 1.797025 1.843625 1.957999 2.055521 1.935259 2.107544 1.911767 1.749785 1.731131 1.666607 1.523229 1.602114 1.392869 1.673666 1.739515 1.643360 1.153321 1.901739 1.482635 1.244970 1.395059 1.438474 1.594470 1.964441 1.927750 1.759031 1.876292 1.741645 1.814423 1.899218 2.119677 1.343708 1.410825 1.413594 1.382349 2.210266 1.368144 1.480428 1.496646 1.990532 2.190688 1.973555 1.289439 1.236034 1.274775 1.251928 1.792597 1.940475 1.275201 1.964659 1.679203 1.192623 1.339200 1.752786 2.689447 2.626204 1.536317 1.966889 2.660540 1.539472 2.581907 2.777286 2.831577 2.894561 2.533625 1.996259 1.990153 2.032047 3.537291 2.183962 2.042191 2.937888 2.066971 2.296893 1.777928 2.180841 2.071384 2.690370 2.655154 2.572430 2.674735 2.847173 2.679016 2.771705 3.209151 2.603981 2.933052 2.965852 2.664316 2.626833 2.483760 2.669032 2.625398 2.913645 3.421989 3.526834 3.782742 3.922360 3.963593 4.149671 57.403281 57.405200 57.396370 57.402420 57.390664 80.073131 80.072365 80.072659 80.069582 80.073222 80.068740 5.197369745810D+02 PT670.700S 2018-01-20T02:13:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.440893 -0.069876 -0.024548 -0.050212 -0.572612 -0.570336 0.235654 -0.036309 0.092439 -0.350842 -0.033629 0.309989 0.236783 0.304045 0.332833 0.320219 0.317296 0.00000 -13.98143 -10.01883 -9.98723 -9.95790 -9.94308 -9.94270 -0.95466 -0.89994 -0.85310 -0.82380 -0.80739 -0.78497 -0.68597 -0.60193 -0.58620 -0.57227 -0.53310 -0.51223 -0.47667 -0.46600 -0.45588 -0.41940 -0.41532 -0.39741 -0.37524 -0.36351 -0.30198 -0.28477 -0.25108 -0.24738 -0.22297 -0.20286 -0.18440 -0.17234 -0.05578 -0.00951 0.02048 0.02358 0.05695 0.08229 0.08936 0.10809 0.11884 0.12943 0.13953 0.15926 0.17646 0.19809 0.21240 0.24031 0.24766 0.25490 0.26967 0.28638 0.29586 0.29732 0.30705 0.32541 0.33864 0.35201 0.37681 0.37758 0.38778 0.40164 0.40927 0.42462 0.42731 0.43843 0.46699 0.48060 0.50159 0.50177 0.52794 0.54815 0.56265 0.57759 0.59808 0.62834 0.64566 0.66414 0.67346 0.68091 0.72193 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.15909 0.83121 0.82272 0.72350 0.96766 0.97618 1.18853 0.15415 0.15574 0.47989 1.15977 0.83033 0.88502 0.75468 0.89075 1.09241 0.94139 -0.06082 0.26518 0.31603 1.15970 0.83039 0.88428 0.72483 0.90876 1.13099 0.90357 -0.10071 0.28892 0.29680 1.15973 0.83041 0.88573 0.72203 1.07131 0.96292 0.89751 0.19858 0.01833 0.31500 1.15900 0.83146 0.81614 0.71567 0.94622 0.99763 1.22603 0.16945 0.19532 0.54672 1.15906 0.83137 0.82092 0.72349 0.95812 0.99094 1.20773 0.18214 0.17646 0.54510 1.17423 0.81419 0.75421 0.28749 0.82147 0.92787 0.87834 -0.10487 -0.05171 0.23596 1.17435 0.81410 0.77395 0.35947 0.88537 0.88606 0.80589 -0.10663 0.23379 0.21582 1.17441 0.81431 0.78201 0.18252 0.87021 0.84060 0.82371 -0.01082 0.22024 0.18139 1.17437 0.81420 0.76000 0.49057 0.86859 0.95495 0.77548 0.13612 0.15197 0.22498 1.17443 0.81436 0.78076 0.25207 0.86330 0.87037 0.79453 0.07028 0.20763 0.19958 0.49039 0.20528 0.51561 0.24945 0.49253 0.19050 0.48437 0.16444 0.48929 0.18366 0.48994 0.18667 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.458664 -0.074743 -0.027520 -0.061542 -0.603632 -0.595325 0.262822 -0.042173 0.121435 -0.351235 -0.027306 0.304334 0.234939 0.316970 0.351191 0.327055 0.323394 0.00000 1.72442768e+00 -1.35973110e+00 6.97819925e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3831 -3.4561 0.0177 5.5818 -33.5920 -61.7728 -67.3441 -11.6316 -0.0596 -0.0086 20.6443 -7.5365 -13.1078 -11.6316 -0.0596 -0.0086 53.5079 -18.3161 0.0439 10.9134 20.5532 0.2508 -1.2577 1.5958 0.0448 -0.1290 -1056.0652 -411.4737 -67.6283 -84.0598 -1.0534 -37.8365 -0.0614 -0.0535 -0.0572 -300.5070 -343.6811 -93.8943 0.0033 -0.1046 3.9339 0 -521.9996448 9.226E-9 1.135E-4 15.3485483,-5.6032031,-9.7453451,-8.6478331,-0.0443255,-0.0063852 C01 [X(C5H6N6)] 1.7244277 -1.3597311 0.0069782 @ -0.000192075 -0.000255605 0.000170147 0.000057422 0.000199753 -0.000206793 0.000226637 0.000074683 -0.000009253 -0.000099113 0.000000421 0.000042286 -0.000043159 -0.000047295 -0.000026187 -0.000170008 0.000124461 0.000121141 0.000013240 -0.000099224 -0.000246810 -0.000141380 0.000044399 0.000199825 0.000169217 0.000000630 0.000135416 0.000194895 0.000034085 0.000026573 -0.000058568 -0.000150394 -0.000056453 0.000022000 0.000105583 -0.000075894 -0.000057077 0.000010118 0.000001868 -0.000069092 0.000090999 -0.000019524 -0.000017181 -0.000039529 0.000032812 0.000079961 -0.000044482 -0.000044190 0.000084282 -0.000048604 -0.000044964 144.0937 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000243948 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0937 0 1 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30408.inp" -scrdir="/scratch/" chk=000243948-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 000243948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 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| 0.000269 0.000115 0.006331 0.001640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.8942009443 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 0 144.0937 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.304004 0.000000 3.567070 2.469744 0.000000 3.779199 4.169432 2.476605 0.000000 2.437279 2.403214 4.791096 5.919601 0.000000 5.444709 4.804913 2.344125 2.343847 7.063106 0.000000 1.412379 2.342939 2.454597 2.393841 3.574023 4.074092 0.000000 2.265062 1.404008 1.356421 2.779241 3.513159 3.550423 1.444328 0.000000 1.401935 1.352028 3.502647 4.557401 1.374151 5.723553 2.252914 2.179401 0.000000 2.608495 3.645931 2.849257 1.367199 4.939883 3.586331 1.399453 2.449618 3.645580 0.000000 4.067792 3.646577 1.376877 1.384385 5.786207 1.379674 2.694747 2.294903 4.425058 2.347950 0.000000 1.017841 3.278192 4.520054 4.343554 2.784033 6.242647 2.176158 3.256946 2.174802 3.028913 4.865534 0.000000 3.027257 4.547034 3.944137 2.099118 5.462964 4.441409 2.205211 3.472803 4.289643 1.096102 3.329350 3.087556 0.000000 2.707813 3.327615 5.610213 6.436588 1.014824 7.810204 4.043125 4.281051 2.107572 5.315801 6.485362 2.670452 5.655142 0.000000 3.328587 2.594932 5.063886 6.538161 1.016475 7.399351 4.294374 3.919254 2.047367 5.690822 6.210164 3.781758 6.317507 1.757742 0.000000 5.957797 4.925556 2.509564 3.269718 7.290129 1.015775 4.665309 3.852112 6.012201 4.410547 2.071786 6.835955 5.342239 8.119771 7.491882 0.000000 6.048056 5.685578 3.268546 2.506223 7.859462 1.015409 4.639905 4.363150 6.496776 3.866746 2.073344 6.750551 4.530066 8.545266 8.267497 1.775696 0.000000 C5H6N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0937 AuxInfo=1/0/N:10,7,8,11,9,6,5,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.2,11.2/rA:17NN2N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;;s1;s2s3s7;s1s2s5;s4s7;s3s4s6;s1;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;; 3.3784957 0.7320296 0.6016651 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= 2908 LenP2D= 10619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.43D-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= 119 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -521.823217596443 -521.813915466417 0.009302130026 -521.959817119209 -0.145901652792 -521.971223895556 -0.011406776347 -521.998744374726 -0.027520479170 -521.999507410139 -0.000763035413 -521.999647885773 -0.000140475634 -521.999661788752 -0.000013902979 -521.999663915216 -0.000002126464 -521.999636900666 0.000027014550 -521.999636920504 -0.000000019838 -521.999637007353 -0.000000086849 -521.999637034960 -0.000000027607 -521.999637039061 -0.000000004101 -521.999637039285 -0.000000000224 -521.999637039304 -0.000000000019 -521.999637039304 0.000000000000 -521.999637039 17 5.197370094838e+02 -2.371863558753e+03 7.532327112857e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29188194. 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=29179186. 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= 4.61D+02 1.18D+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= 1.14D+02 2.07D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 8.25D-01 1.05D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 3.55D-04 2.31D-03. 41 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 9.86D-08 3.35D-05. 11 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 1.43D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.92D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.019 -0.030 91.693 -0.014 0.008 39.438 339.773 9.160 205.698 -0.077 0.000 57.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.400S 2018-01-20T02:15:45.000+01:00 -14.06125 -14.03865 -13.99663 -13.98481 -13.98283 -13.98143 -10.01883 -9.98722 -9.95790 -9.94308 -9.94270 -0.95466 -0.89994 -0.85310 -0.82380 -0.80739 -0.78497 -0.68597 -0.60193 -0.58620 -0.57227 -0.53310 -0.51223 -0.47667 -0.46599 -0.45588 -0.41940 -0.41532 -0.39741 -0.37524 -0.36351 -0.30198 -0.28477 -0.25108 -0.24738 -0.22297 -0.20286 -0.18440 -0.17234 -0.05578 -0.00951 0.02048 0.02358 0.05695 0.08229 0.08936 0.10809 0.11884 0.12943 0.13953 0.15926 0.17646 0.19809 0.21240 0.24031 0.24767 0.25489 0.26968 0.28639 0.29586 0.29733 0.30704 0.32541 0.33865 0.35201 0.37681 0.37758 0.38778 0.40165 0.40927 0.42463 0.42731 0.43843 0.46699 0.48060 0.50159 0.50176 0.52794 0.54815 0.56265 0.57761 0.59808 0.62835 0.64565 0.66416 0.67347 0.68092 0.72192 0.74916 0.76549 0.78303 0.80247 0.81978 0.84630 0.86999 0.90784 0.91764 0.93690 0.95637 1.00027 1.02269 1.05884 1.10477 1.18854 1.22822 1.33625 1.34057 1.40063 1.43155 1.45232 1.52762 22.34848 22.41913 22.48854 22.58125 22.66841 31.43269 31.46617 31.47551 31.53155 31.53626 31.57956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N N C C C C C H H H H H H -0.458697 -0.074743 -0.027502 -0.061526 -0.603623 -0.595334 0.262839 -0.042171 0.121432 -0.351263 -0.027294 0.304339 0.234937 0.316966 0.351191 0.327056 0.323393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N N N C C C C C -0.154358 -0.074743 -0.027502 -0.061526 0.064533 0.055116 0.262839 -0.042171 0.121432 -0.116326 -0.027294 0.00000 -1.75946668e+00 1.31410893e+00 7.31778430e-03 1.66019130e+02 -3.04620819e-02 9.16926094e+01 -1.44467013e-02 7.94231208e-03 3.94380574e+01 -7.4391 -0.0011 -0.0009 -0.0005 1.8020 4.3447 113.1511 162.6130 215.7104 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 113.1504 162.6126 215.7099 254.7399 290.7441 371.3663 382.0149 410.5202 437.4451 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