Gaussian 09 GINC-KIMIK2077 CBGUSER 000283635 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.0931 0 1 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9474.inp" -scrdir="/scratch/" chk=000283635.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 000283635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 5 6 6 6 8 8 9 11 12 12 12 2 18 7 10 4 8 11 7 9 10 16 17 9 10 11 12 13 14 15 1.4059 1.0238 1.4172 1.439 1.2961 1.3998 1.4264 1.2397 1.3975 1.357 1.0107 1.0162 1.4766 1.4033 1.3972 1.4693 1.1035 1.1003 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 7 4 3 7 10 10 16 2 3 3 9 5 5 8 2 2 6 4 4 9 11 11 11 13 13 14 1 2 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 7 10 10 8 11 9 16 17 17 5 9 10 10 8 11 11 6 8 8 9 12 12 13 14 15 14 15 15 104.2044 112.2585 111.2038 121.2335 109.0404 111.5682 121.3048 121.8265 119.7905 118.3743 122.2109 107.4333 132.6339 119.8554 119.0471 136.1657 104.7805 120.9173 113.5768 125.3132 107.1766 122.5641 130.2592 111.2091 112.1261 111.1638 107.8753 106.3329 107.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 1 10 1 1 7 7 8 4 4 3 3 9 7 7 16 16 17 17 3 3 10 10 3 3 9 9 5 5 8 8 4 4 4 9 9 9 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 2 2 7 7 10 10 10 10 4 8 8 11 11 7 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 7 10 5 5 6 8 6 8 11 9 10 9 12 2 8 11 2 8 2 8 5 11 5 11 2 6 2 6 4 12 4 12 13 14 15 13 14 15 60.1622 -160.3962 153.54 18.6902 30.1187 -154.666 165.3879 -19.3967 0.1374 -0.2925 -176.9833 0.0822 179.9822 -7.6755 -0.6347 -179.5252 -9.8514 175.5243 171.2411 -3.3832 -178.8739 0.3314 -1.6805 177.5247 -172.4834 2.4856 11.1573 -173.8737 178.7476 -1.142 -0.2491 179.8612 -59.4567 179.6661 58.8182 120.4182 -0.459 -121.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3363 LenP2D= 12141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.45D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.01173 0.01250 0.01529 0.01551 0.01624 0.01785 0.01894 0.02233 0.02270 0.02345 0.04054 0.04438 0.07505 0.07523 0.10127 0.15566 0.16010 0.16022 0.16066 0.16314 0.17735 0.21054 0.24605 0.24937 0.25068 0.25306 0.25493 0.27477 0.29001 0.33283 0.33305 0.33555 0.33652 0.35649 0.37780 0.39878 0.43357 0.43730 0.44382 0.44866 0.45093 0.45585 0.46159 0.48913 0.53611 0.56882 0.61462 RFO step: Lambda=-2.51819137D-06. 1 2 3 0.00097936 0.00000177 0.00000000 0.00000195 0.00000158 0.00000158 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.69245 1.89028 2.82457 2.57671 2.69273 2.57892 2.61219 2.47705 2.60374 2.56490 1.92361 1.92785 2.74236 2.69213 2.70205 2.83448 2.08761 2.08339 2.08740 1.79410 1.97305 2.05514 2.25498 1.84814 1.91603 2.09976 2.12209 2.04945 2.11165 2.01125 1.94786 2.25220 2.08312 2.16122 2.31123 1.81073 2.14142 1.95603 2.18574 1.90201 2.13331 2.24787 1.93533 1.92940 1.93529 1.89595 1.86963 1.89658 -0.00449 3.13198 3.13850 0.00276 0.00191 -3.13911 3.13742 -0.00360 0.00157 -0.00167 -3.14135 -0.00088 3.14072 -0.00040 -0.00050 3.14115 -0.00250 3.13845 3.14123 -0.00100 -3.14040 0.00115 -0.00052 3.14104 -3.14133 0.00085 0.00231 -3.13870 3.14142 -0.00018 -0.00013 3.14146 -1.04504 3.13429 1.02967 2.09656 -0.00729 -2.11192 -0.00006 0.00015 -0.00059 0.00023 0.00006 -0.00016 -0.00013 0.00081 -0.00029 0.00002 -0.00002 -0.00001 0.00022 0.00017 0.00029 -0.00004 -0.00001 -0.00001 0.00000 0.00019 -0.00002 -0.00001 0.00002 0.00007 0.00003 -0.00006 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00014 -0.00014 0.00007 0.00003 -0.00010 0.00004 0.00010 -0.00014 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00006 0.00007 0.00003 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00002 -0.00010 -0.00017 -0.00023 -0.00008 -0.00019 0.00081 -0.00013 -0.00002 0.00001 -0.00009 -0.00007 0.00014 0.00000 0.00005 -0.00003 -0.00003 -0.00007 -0.00035 0.00009 -0.00045 0.00036 0.00001 0.00004 -0.00037 -0.00048 0.00015 0.00032 -0.00014 0.00000 0.00008 -0.00007 0.00038 -0.00031 -0.00007 0.00010 -0.00015 0.00005 0.00001 -0.00031 0.00030 -0.00011 0.00011 -0.00027 0.00003 0.00017 0.00008 0.00074 0.00124 -0.00004 -0.00061 -0.00005 0.00006 0.00054 0.00065 -0.00071 0.00136 0.00154 -0.00020 0.00056 -0.00005 0.00056 0.00205 0.00039 0.00027 -0.00039 -0.00052 -0.00032 -0.00145 -0.00049 -0.00162 -0.00030 -0.00018 -0.00010 0.00001 -0.00031 -0.00113 0.00096 0.00014 -0.00046 -0.00050 -0.00049 0.00046 0.00042 0.00043 0.00018 0.00040 -0.00220 0.00071 -0.00062 -0.00014 -0.00001 0.00115 -0.00036 0.00002 -0.00004 -0.00005 0.00058 0.00017 0.00042 -0.00012 -0.00004 -0.00003 -0.00001 0.00129 -0.00017 0.00000 0.00019 0.00026 0.00021 -0.00041 0.00006 -0.00003 -0.00003 0.00033 -0.00017 0.00070 -0.00053 0.00028 -0.00011 -0.00017 -0.00003 0.00014 -0.00011 -0.00013 -0.00010 0.00023 0.00001 0.00024 -0.00021 -0.00009 0.00003 0.00000 -0.00153 0.00181 0.00288 -0.00093 -0.00269 -0.00337 0.00127 0.00059 -0.00068 0.00020 -0.00026 0.00090 0.00044 0.00106 -0.00106 -0.00109 0.00051 0.00128 0.00003 0.00080 0.00029 0.00032 0.00071 0.00073 0.00005 -0.00064 -0.00044 -0.00114 -0.00070 -0.00022 -0.00073 -0.00024 0.00037 0.00031 0.00029 -0.00017 -0.00024 -0.00026 0.00034 0.00041 -0.00230 0.00054 -0.00085 -0.00023 -0.00020 0.00196 -0.00049 0.00000 -0.00004 -0.00014 0.00050 0.00031 0.00041 -0.00007 -0.00007 -0.00006 -0.00007 0.00094 -0.00008 -0.00045 0.00055 0.00028 0.00025 -0.00078 -0.00042 0.00013 0.00029 0.00019 -0.00017 0.00077 -0.00060 0.00066 -0.00043 -0.00023 0.00007 -0.00001 -0.00006 -0.00012 -0.00041 0.00054 -0.00009 0.00036 -0.00048 -0.00006 0.00020 0.00008 -0.00078 0.00305 0.00284 -0.00154 -0.00274 -0.00331 0.00181 0.00125 -0.00139 0.00156 0.00127 0.00070 0.00100 0.00100 -0.00050 0.00096 0.00090 0.00154 -0.00036 0.00028 -0.00003 -0.00114 0.00023 -0.00089 -0.00024 -0.00082 -0.00054 -0.00112 -0.00102 -0.00135 0.00023 -0.00010 -0.00009 -0.00019 -0.00021 0.00028 0.00018 0.00016 2.69278 1.89069 2.82227 2.57725 2.69188 2.57870 2.61199 2.47901 2.60325 2.56489 1.92357 1.92771 2.74286 2.69244 2.70246 2.83441 2.08754 2.08333 2.08733 1.79504 1.97297 2.05469 2.25553 1.84842 1.91628 2.09898 2.12167 2.04958 2.11194 2.01144 1.94769 2.25298 2.08252 2.16188 2.31081 1.81050 2.14149 1.95601 2.18568 1.90189 2.13289 2.24840 1.93524 1.92976 1.93480 1.89588 1.86983 1.89666 -0.00527 3.13503 3.14134 0.00122 -0.00083 3.14077 3.13923 -0.00236 0.00018 -0.00011 -3.14007 -0.00018 -3.14146 0.00060 -0.00100 -3.14108 -0.00160 3.13999 3.14088 -0.00072 -3.14043 0.00001 -0.00029 3.14015 -3.14157 0.00003 0.00176 -3.13982 3.14040 -0.00153 0.00010 3.14136 -1.04512 3.13411 1.02947 2.09684 -0.00711 -2.11175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000805 0.000134 0.004344 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.585067e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 5 6 6 6 8 8 9 11 12 12 12 2 18 7 10 4 8 11 7 9 10 16 17 9 10 11 12 13 14 15 1.4248 1.0003 1.4947 1.3635 1.4249 1.3647 1.3823 1.3108 1.3778 1.3573 1.0179 1.0202 1.4512 1.4246 1.4299 1.4999 1.1047 1.1025 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 1 1 7 4 3 7 10 10 16 2 3 3 9 5 5 8 2 2 6 4 4 9 11 11 11 13 13 14 1 2 2 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 18 7 10 10 8 11 9 16 17 17 5 9 10 10 8 11 11 6 8 8 9 12 12 13 14 15 14 15 15 102.7945 113.0473 117.7511 129.2007 105.8908 109.7804 120.3077 121.5866 117.4246 120.9886 115.2363 111.6041 129.0417 119.3541 123.8289 132.4238 103.7473 122.6942 112.072 125.2338 108.9773 122.2294 128.7933 110.8863 110.5467 110.8837 108.6297 107.1217 108.666 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 1 10 1 1 7 7 8 4 4 3 3 9 7 7 16 16 17 17 3 3 10 10 3 3 9 9 5 5 8 8 4 4 4 9 9 1 1 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 2 2 7 7 10 10 10 10 4 8 8 11 11 7 9 9 10 10 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 7 10 5 5 6 8 6 8 11 9 10 9 12 2 8 11 2 8 2 8 5 11 5 11 2 6 2 6 4 12 4 12 13 14 15 13 14 -0.2571 179.4492 179.8228 0.1581 0.1096 180.1422 179.761 -0.2065 0.0898 -0.0957 -179.9859 -0.0503 -180.0501 -0.023 -0.0287 -180.0255 -0.1432 179.8198 179.9795 -0.0574 -179.9317 0.0659 -0.0295 179.9681 -179.985 0.0486 0.1322 -179.8343 179.99 -0.0102 -0.0073 179.9924 -59.8762 179.5818 58.9959 120.1241 -0.418 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0931 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127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13250 0.85923 0.96314 0.94167 0.91887 1.22614 1.24111 0.22830 0.41476 0.45373 1.15957 0.83051 0.86508 0.76112 0.84185 0.94085 1.15714 0.07478 0.11503 0.39570 1.15994 0.83004 0.90625 0.77090 0.85901 1.14246 0.86396 -0.00756 0.29432 0.27382 1.16003 0.82997 0.91297 0.80966 1.04899 0.95706 0.83413 0.16240 0.10874 0.27303 1.15983 0.83010 0.90925 0.73451 0.91183 1.15556 0.83927 -0.02821 0.25161 0.24844 1.15902 0.83138 0.82149 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0 0 0 0 0 0 0 160.0931 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.424781 0.000000 4.882117 3.635919 0.000000 5.843576 4.469348 1.424931 0.000000 3.612880 2.371283 3.636886 3.645827 0.000000 2.762657 2.387635 3.067644 4.419589 4.273283 0.000000 2.435484 1.494699 4.186519 4.575045 1.310799 3.813467 0.000000 3.636953 2.312713 1.364708 2.226600 2.496141 2.470382 2.848185 0.000000 4.068559 2.648376 2.329540 2.289277 1.377841 3.762215 2.332271 1.451192 0.000000 2.387142 1.363539 2.518167 3.628980 2.918227 1.357284 2.582568 1.424612 2.482412 0.000000 5.468506 4.043738 2.296598 1.382311 2.569257 4.734186 3.715797 2.266423 1.429862 3.621722 0.000000 6.672027 5.267938 3.729587 2.524306 3.302598 6.214070 4.600568 3.744050 2.642291 5.047082 1.499940 0.000000 7.340640 5.942159 4.134386 2.853647 4.051409 6.751987 5.322652 4.321977 3.353178 5.648455 2.156784 1.104718 0.000000 6.531353 5.196714 4.439976 3.425359 2.949831 6.539536 4.247401 4.131866 2.783927 5.264189 2.150825 1.102480 1.792763 0.000000 7.347644 5.947631 4.131945 2.847952 4.059715 6.754608 5.330886 4.323370 3.357596 5.651701 2.156666 1.104605 1.777375 1.793079 0.000000 2.452004 2.641907 4.083153 5.420688 4.847498 1.017928 4.136574 3.388323 4.562206 2.079843 5.649759 7.105403 7.664472 7.342892 7.668616 0.000000 3.781934 3.284415 2.768581 4.192243 4.866119 1.020172 4.618598 2.661579 4.094054 2.039233 4.799144 6.298691 6.761333 6.783969 6.762218 1.773773 0.000000 1.000294 1.913590 5.547283 6.348008 3.569780 3.729100 2.267026 4.224642 4.340352 3.156838 5.770174 6.817269 7.507792 6.514102 7.517868 3.450499 4.742569 0.000000 1.9019081 0.7480558 0.5387102 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3359 LenP2D= 12117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -596.722986071337 -595.595880939599 1.127105131739 -596.368787531349 -0.772906591751 -596.886475125330 -0.517687593981 -596.934485690455 -0.048010565124 -596.951338099106 -0.016852408651 -596.957562726833 -0.006224627726 -596.957812208708 -0.000249481875 -596.957864649854 -0.000052441146 -596.957870976313 -0.000006326459 -596.957897745271 -0.000026768958 -596.957896830492 0.000000914779 -596.957897965566 -0.000001135074 -596.957897959642 0.000000005924 -596.957898030511 -0.000000070869 -596.957898032910 -0.000000002399 -596.957898033101 -0.000000000191 -596.957898033124 -0.000000000023 -596.957898033126 -0.000000000002 -596.957898033 19 5.949306001092e+02 -2.765134530958e+03 8.878730011953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36241649e+00 1.39103014e-01 2.67340152e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.037926232 -0.019666722 0.009396079 0.032797349 0.054635367 -0.011089508 -0.066756555 0.036896550 0.000813115 0.060463309 -0.032331841 -0.001630175 0.082890153 -0.006754246 -0.007786568 -0.001338188 -0.001283016 0.000135138 -0.071690173 -0.041559748 0.005103198 0.013192586 -0.015995643 0.000016707 -0.022096153 0.017865817 0.007834551 -0.001543256 -0.002320867 0.011582550 -0.009232085 0.005042408 -0.000813752 0.014745845 -0.007638021 -0.000434114 0.001030789 0.000491789 -0.001335550 -0.002221596 -0.000706169 0.000043477 0.001144852 0.000667032 0.001130677 -0.007209908 -0.003518401 -0.000144258 0.005753966 0.001090823 -0.001145745 0.007995296 0.015084886 -0.011675822 0.082890153 0.024668131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.986316244252 -596.986334369881 -0.000018125629 -596.986330679475 0.000003690406 -596.986335204338 -0.000004524863 -596.986335257070 -0.000000052732 -596.986335352217 -0.000000095147 -596.986335361549 -0.000000009332 -596.986335361889 -0.000000000340 -596.986335361972 -0.000000000083 -596.986335361993 -0.000000000021 -596.986335361986 0.000000000008 -596.986335362 11 5.944928438610e+02 -2.754719948399e+03 8.828974701038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.870759 -14.155650 -14.108115 -14.077138 -14.072851 -14.016317 -14.009551 -10.053058 -9.953881 -9.952105 -9.936542 -9.891211 -1.079624 -0.989730 -0.932366 -0.917778 -0.839201 -0.760726 -0.742538 -0.667054 -0.645660 -0.626950 -0.570920 -0.563894 -0.537566 -0.499965 -0.476428 -0.466488 -0.433339 -0.414900 -0.394900 -0.374055 -0.369472 -0.359161 -0.343710 -0.325943 -0.323592 -0.265433 -0.263033 -0.237068 -0.234870 -0.211194 -0.196478 -0.106434 -0.087851 -0.043441 -0.007575 0.008382 0.036100 0.045034 0.073889 0.084437 0.102009 0.129975 0.141789 0.154555 0.164600 0.189347 0.190792 0.198329 0.211984 0.228972 0.244394 0.250194 0.265104 0.267512 0.289064 0.303777 0.325273 0.336326 0.336852 0.356268 0.371050 0.371916 0.394303 0.415202 0.425391 0.430654 0.459250 0.469264 0.473252 0.482203 0.493804 0.505919 0.525262 0.535591 0.543706 0.551955 0.572206 0.586726 0.608209 0.610983 0.656590 0.673436 0.684948 0.697652 0.721577 0.781147 0.797458 0.821236 0.846389 0.878434 0.890351 0.938989 0.970572 0.985718 1.017317 1.059662 1.071255 1.103947 1.111567 1.120723 1.227261 1.276766 1.292207 1.374030 1.391325 1.459997 1.502967 1.615144 22.287000 22.494615 22.610941 22.653294 22.717322 31.348740 31.364493 31.439304 31.493711 31.510718 31.550737 41.409849 29.117801 22.045650 22.048126 22.045504 22.045946 22.047895 22.048010 15.955624 15.951880 15.949737 15.954592 15.955932 2.347818 2.190535 1.896022 2.001971 2.279311 2.015937 1.898690 1.810494 1.875017 1.824054 1.835968 1.651420 1.775429 1.726341 1.653219 1.378119 1.674980 2.314794 1.263886 1.467317 1.540130 1.333436 1.257710 1.623270 1.809383 2.125015 2.062806 2.001349 1.624632 1.670569 2.150101 2.123607 2.103886 3.162038 2.469282 1.980791 1.967302 1.710838 2.208732 1.606976 1.360702 2.147125 1.957283 1.530896 1.350460 0.983580 1.680504 1.230675 1.956236 1.818187 1.356258 1.177938 1.322409 2.396874 1.885484 2.008627 2.937269 1.413733 2.117108 2.121347 1.716594 2.202634 2.224432 2.549212 1.545920 2.588237 2.301406 1.932609 2.018664 2.245638 1.937293 2.545673 3.146115 2.068789 2.585071 2.075181 2.437417 2.062698 2.142148 2.572338 2.193364 2.518049 2.317688 1.915174 2.188294 2.662486 2.685375 2.456518 2.815837 2.736170 2.864772 2.480671 2.715286 2.739309 2.810523 2.753418 2.525030 2.644097 2.818081 2.801672 3.530223 2.895159 3.718572 4.117115 3.984234 4.001895 4.125067 4.784724 57.418006 57.412796 57.406688 57.392091 57.385958 80.097366 80.065123 80.067372 80.077769 80.055320 80.048382 105.849184 5.944928438610D+02 PT1023.800S 2018-03-27T05:03:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N N C C C C C H H H H H H -0.379451 -0.141638 -0.093131 -0.096975 -0.012190 -0.614270 -0.048340 -0.109148 -0.153925 0.385143 0.181391 -0.776879 0.244484 0.248650 0.244794 0.354244 0.370534 0.396707 0.00000 -14.01632 -14.00955 -10.05306 -9.95388 -9.95211 -9.93654 -9.89121 -1.07962 -0.98973 -0.93237 -0.91778 -0.83920 -0.76073 -0.74254 -0.66705 -0.64566 -0.62695 -0.57092 -0.56389 -0.53757 -0.49996 -0.47643 -0.46649 -0.43334 -0.41490 -0.39490 -0.37405 -0.36947 -0.35916 -0.34371 -0.32594 -0.32359 -0.26543 -0.26303 -0.23707 -0.23487 -0.21119 -0.19648 -0.10643 -0.08785 -0.04344 -0.00758 0.00838 0.03610 0.04503 0.07389 0.08444 0.10201 0.12998 0.14179 0.15456 0.16460 0.18935 0.19079 0.19833 0.21198 0.22897 0.24439 0.25019 0.26510 0.26751 0.28906 0.30378 0.32527 0.33633 0.33685 0.35627 0.37105 0.37192 0.39430 0.41520 0.42539 0.43065 0.45925 0.46926 0.47325 0.48220 0.49380 0.50592 0.52526 0.53559 0.54371 0.55195 0.57221 0.58673 0.60821 0.61098 0.65659 0.67344 0.68495 0.69765 0.72158 0.78115 0.79746 0.82124 0.84639 0.87843 0.89035 0.93899 0.97057 0.98572 1.01732 1.05966 1.07126 1.10395 1.11157 1.12072 1.22726 1.27677 1.29221 1.37403 1.39132 1.46000 1.50297 1.61514 22.28700 22.49461 22.61094 22.65329 22.71732 31.34874 31.36449 31.43930 31.49371 31.51072 31.55074 41.40985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.87076 -14.15565 -14.10812 -14.07714 -14.07285 -14.01632 -14.00955 -10.05306 -9.95388 -9.95211 -9.93654 -9.89121 -1.07962 -0.98973 -0.93237 -0.91778 -0.83920 -0.76073 -0.74254 -0.66705 -0.64566 -0.62695 -0.57092 -0.56389 -0.53757 -0.49996 -0.47643 -0.46649 -0.43334 -0.41490 -0.39490 -0.37405 -0.36947 -0.35916 -0.34371 -0.32594 -0.32359 -0.26543 -0.26303 -0.23707 -0.23487 -0.21119 -0.19648 -0.10643 -0.08785 -0.04344 -0.00758 0.00838 0.03610 0.04503 0.07389 0.08444 0.10201 0.12998 0.14179 0.15456 0.16460 0.18935 0.19079 0.19833 0.21198 0.22897 0.24439 0.25019 0.26510 0.26751 0.28906 0.30378 0.32527 0.33633 0.33685 0.35627 0.37105 0.37192 0.39430 0.41520 0.42539 0.43065 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6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13249 0.85924 0.96275 0.93614 0.87386 1.12169 1.39129 0.24169 0.32347 0.53783 1.15945 0.83071 0.85357 0.72781 0.82009 0.97554 1.16894 0.09004 0.14216 0.39561 1.16010 0.82993 0.91058 0.81633 0.82704 1.10680 0.87228 0.02404 0.29034 0.29240 1.16017 0.82988 0.91791 0.84048 0.99075 0.95387 0.83943 0.19407 0.10684 0.28883 1.15992 0.83006 0.91051 0.76468 0.89637 1.13291 0.83585 -0.02074 0.24286 0.26261 1.15902 0.83140 0.81968 0.74328 1.00207 0.97252 1.18970 0.20664 0.20453 0.50323 1.16051 0.82947 0.95012 0.84431 0.91947 0.83020 0.94887 0.10489 0.17561 0.30057 1.17421 0.81395 0.75982 0.36353 0.88461 0.89781 0.86463 -0.04194 0.11193 0.25435 1.17425 0.81398 0.75767 0.39961 0.92918 0.84288 0.85890 -0.01770 0.10822 0.26480 1.17436 0.81408 0.78212 0.17514 0.94641 0.81666 0.80310 0.01009 -0.09845 0.14561 1.17443 0.81401 0.77071 0.34192 0.90627 0.86499 0.78578 -0.01962 -0.03591 0.22154 1.17416 0.81436 0.72450 0.71245 0.89521 0.91324 0.93580 0.17185 0.19859 0.22165 0.50576 0.24931 0.50790 0.24762 0.50576 0.24917 0.48188 0.15642 0.47770 0.14432 0.46528 0.13157 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N N C C C C C H H H H H H -0.380467 -0.163923 -0.129840 -0.122226 -0.015027 -0.632058 -0.064032 -0.082900 -0.131788 0.430864 0.175887 -0.761810 0.244934 0.244481 0.245069 0.361706 0.377977 0.403153 0.00000 -2.38085152e+00 -1.30113064e-01 5.66963841e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0515 -0.3307 0.1441 6.0623 -58.3222 -71.3579 -70.0900 -12.2382 -0.0086 0.3552 8.2678 -4.7679 -3.5000 -12.2382 -0.0086 0.3552 -53.0529 20.2055 -7.1641 -44.8223 -26.2771 0.0199 0.9627 -2.6964 -2.3049 1.7596 -1562.3063 -716.2713 -75.9068 2.7518 16.0055 -33.3812 11.7969 19.7971 10.6430 -348.0707 -303.0620 -140.8731 1.7468 6.4711 17.4646 0 -596.9863354 3.055E-9 2.82E-4 6.146935,-3.544791,-2.602144,-9.0987872,-0.0064186,0.2641123 C01 [X(C5H6N6O1)] -2.3808515 -0.1301131 0.0566964 @ 0.000192159 0.000055186 -0.000010971 0.000090788 -0.000664251 -0.000091822 -0.000101218 -0.000153785 0.000175338 0.000021651 -0.000139899 -0.000106677 0.000979210 0.000214836 -0.000060898 0.000020389 0.000011503 0.000003724 -0.001070516 0.000541626 0.000048839 0.000222948 0.000595854 -0.000129905 -0.000446375 -0.000596518 0.000145934 -0.000108380 -0.000020077 -0.000046560 0.000362771 0.000248189 0.000001630 -0.000072493 0.000007473 -0.000019128 -0.000000405 -0.000010571 0.000010834 0.000026146 0.000005824 -0.000004154 -0.000002779 0.000007525 0.000006296 0.000017771 0.000032933 0.000024949 -0.000009924 -0.000008030 -0.000005981 -0.000121744 -0.000127818 0.000058550 160.0931 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000283635 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H6N6O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0931 0 1 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10041.inp" -scrdir="/scratch/" chk=000283635-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 000283635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 0 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 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| 0.001074 0.000287 0.014899 0.004350 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.375093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.3432814715 132 312 132 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0931 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.424780 0.000000 4.882117 3.635919 0.000000 5.843576 4.469348 1.424930 0.000000 3.612880 2.371283 3.636887 3.645827 0.000000 2.762657 2.387635 3.067644 4.419589 4.273284 0.000000 2.435484 1.494700 4.186520 4.575045 1.310799 3.813467 0.000000 3.636953 2.312713 1.364708 2.226599 2.496142 2.470382 2.848186 0.000000 4.068558 2.648376 2.329540 2.289278 1.377841 3.762215 2.332270 1.451192 0.000000 2.387141 1.363539 2.518167 3.628980 2.918228 1.357284 2.582569 1.424612 2.482412 0.000000 5.468505 4.043739 2.296599 1.382311 2.569257 4.734187 3.715797 2.266423 1.429863 3.621723 0.000000 6.672027 5.267938 3.729586 2.524305 3.302598 6.214070 4.600568 3.744050 2.642291 5.047082 1.499940 0.000000 7.340639 5.942159 4.134386 2.853647 4.051408 6.751987 5.322652 4.321977 3.353179 5.648455 2.156784 1.104718 0.000000 6.531353 5.196714 4.439976 3.425359 2.949830 6.539536 4.247401 4.131866 2.783927 5.264189 2.150825 1.102481 1.792763 0.000000 7.347643 5.947631 4.131945 2.847953 4.059715 6.754609 5.330886 4.323370 3.357597 5.651702 2.156666 1.104604 1.777375 1.793079 0.000000 2.452004 2.641907 4.083153 5.420687 4.847498 1.017928 4.136574 3.388323 4.562206 2.079842 5.649760 7.105403 7.664472 7.342892 7.668616 0.000000 3.781934 3.284415 2.768580 4.192242 4.866120 1.020172 4.618598 2.661579 4.094054 2.039233 4.799145 6.298691 6.761332 6.783969 6.762218 1.773773 0.000000 1.000294 1.913589 5.547284 6.348008 3.569780 3.729100 2.267026 4.224642 4.340352 3.156838 5.770174 6.817270 7.507791 6.514102 7.517868 3.450499 4.742569 0.000000 C5H6N6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0931 AuxInfo=1/0/N:12,11,9,8,10,6,4,3,5,7,2,1/CRV:2.3,3.3,4.3,5.3,7.2,8.2,9.2,10.2/rA:18ONN2N2N2NN2C3C3C3C3CHHHHHH/rB:s1;;s3;;;s2s5;s3;s5s8;s2s6s8;s4s9;s11;s12;s12;s12;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;; 1.9019078 0.7480558 0.5387102 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18798 LenC2= 3359 LenP2D= 12117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.31D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -596.724319207516 -594.092182185342 2.632137022174 -595.930672627345 -1.838490442002 -596.883600188809 -0.952927561464 -596.942295343708 -0.058695154899 -596.974947806854 -0.032652463146 -596.985739794966 -0.010791988112 -596.986082869236 -0.000343074269 -596.986265053280 -0.000182184044 -596.986276665694 -0.000011612414 -596.986279319677 -0.000002653984 -596.986347239591 -0.000067919914 -596.986347279135 -0.000000039544 -596.986347318234 -0.000000039099 -596.986347358952 -0.000000040718 -596.986347370832 -0.000000011880 -596.986347371848 -0.000000001017 -596.986347372121 -0.000000000272 -596.986347372134 -0.000000000014 -596.986347372137 -0.000000000003 -596.986347372 20 5.944927623484e+02 -2.754719854748e+03 8.828974635558e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 5.71D+02 1.43D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 3.08D+02 3.10D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 1.64D+00 1.64D-01. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 3.42D-03 7.09D-03. 47 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 7.58D-07 9.73D-05. 13 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 4.57D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 4.42D-15 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.042 -3.599 112.169 0.001 -0.019 45.719 384.684 -57.308 303.608 -0.110 0.015 71.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530.700S 2018-03-27T05:06:46.000+02:00 -18.87076 -14.15565 -14.10812 -14.07714 -14.07285 -14.01632 -14.00955 -10.05306 -9.95388 -9.95210 -9.93654 -9.89121 -1.07963 -0.98973 -0.93236 -0.91778 -0.83920 -0.76072 -0.74254 -0.66705 -0.64566 -0.62695 -0.57092 -0.56389 -0.53756 -0.49996 -0.47643 -0.46649 -0.43334 -0.41490 -0.39490 -0.37406 -0.36947 -0.35916 -0.34371 -0.32594 -0.32359 -0.26543 -0.26303 -0.23707 -0.23487 -0.21119 -0.19648 -0.10644 -0.08785 -0.04344 -0.00758 0.00838 0.03610 0.04503 0.07389 0.08444 0.10201 0.12997 0.14179 0.15456 0.16460 0.18935 0.19079 0.19834 0.21198 0.22897 0.24440 0.25020 0.26511 0.26750 0.28907 0.30379 0.32527 0.33634 0.33685 0.35627 0.37108 0.37192 0.39430 0.41520 0.42539 0.43065 0.45925 0.46928 0.47326 0.48220 0.49380 0.50592 0.52526 0.53559 0.54371 0.55196 0.57221 0.58673 0.60822 0.61100 0.65659 0.67342 0.68494 0.69764 0.72157 0.78115 0.79746 0.82124 0.84638 0.87843 0.89033 0.93897 0.97056 0.98573 1.01730 1.05965 1.07126 1.10394 1.11157 1.12069 1.22725 1.27677 1.29220 1.37401 1.39131 1.46000 1.50294 1.61513 22.28700 22.49462 22.61094 22.65329 22.71732 31.34874 31.36449 31.43930 31.49371 31.51072 31.55074 41.40985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N N N C C C C C H H H H H H -0.380444 -0.164050 -0.129849 -0.122254 -0.015063 -0.632002 -0.063996 -0.082924 -0.131753 0.430918 0.175925 -0.761805 0.244930 0.244481 0.245067 0.361695 0.377975 0.403148 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N N N C C C C C 0.022704 -0.164050 -0.129849 -0.122254 -0.015063 0.107669 -0.063996 -0.082924 -0.131753 0.430918 0.175925 -0.027326 0.00000 2.36262633e+00 -3.26385210e-01 9.26330169e-03 1.61041873e+02 -3.59937761e+00 1.12168789e+02 1.28938536e-03 -1.90549242e-02 4.57194226e+01 -51.5952 -8.4461 -0.0003 0.0002 0.0004 7.4519 10.5635 103.4760 127.1129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.4647 103.4747 127.1099 185.8836 199.6182 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