Gaussian 09 GINC-KIMIK2109 CBGUSER 000012089 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2766.inp" -scrdir="/scratch/" chk=000012089.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 19 11 4 5 16 17 18 7 8 9 10 11 9 12 10 13 14 15 1.3612 0.981 1.2354 1.3752 1.4104 1.0137 1.0191 1.0192 1.3948 1.3948 1.3948 1.3949 1.4545 1.3948 1.0866 1.3948 1.0871 1.0869 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 17 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 5 16 16 17 18 18 7 8 8 10 11 11 9 12 12 10 13 13 7 14 14 8 15 15 2 6 6 111.8344 121.7524 118.1378 117.8082 108.5815 108.6485 106.0001 120.0198 119.9837 119.9964 119.9981 120.0026 119.9993 120.0061 122.0614 117.9312 120.0014 120.6839 119.3147 119.9975 121.1093 118.8932 120.0005 122.4222 117.5773 122.1093 112.4779 125.4129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 16 16 4 4 16 16 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 12 12 5 5 13 13 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 2 6 17 18 17 18 7 8 7 8 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 1 2 1 2 6 14 6 14 6 15 6 15 -0.0235 -179.9684 -156.0042 89.1382 41.6076 -73.25 13.8835 -166.0483 176.3272 -3.6046 -179.9269 0.5049 0.0049 -179.5633 179.9365 -0.051 0.0047 -179.9828 0.0143 179.9088 179.9463 -0.1592 -0.0047 179.9686 -179.9367 0.0366 179.9531 0.0103 -0.1149 179.9424 -0.0144 -179.9113 179.5714 -0.3254 -0.0047 -179.9794 179.9829 0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3186 LenP2D= 11451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.61D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00923 0.01369 0.01607 0.01907 0.01994 0.02150 0.02154 0.02157 0.02157 0.02158 0.02159 0.02173 0.02205 0.02627 0.05960 0.15583 0.15847 0.16000 0.16000 0.16002 0.16117 0.16330 0.17526 0.21982 0.22138 0.23014 0.24109 0.24825 0.25046 0.25120 0.27385 0.35155 0.35181 0.35214 0.35278 0.39202 0.42230 0.42564 0.43572 0.44385 0.44500 0.45547 0.45810 0.46483 0.46500 0.49048 0.50393 0.51436 0.54447 0.88026 RFO step: Lambda=-9.21262380D-07. 1 2 3 0.00095463 0.00000184 0.00000000 0.00001857 0.00001849 0.00001849 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 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 2.67107 1.87878 2.37943 2.63080 2.64521 1.93671 1.92903 1.92910 2.69320 2.69948 2.68808 2.68814 2.78531 2.65003 2.06540 2.64939 2.07398 2.06993 2.06672 1.88253 2.13375 2.08975 2.05968 2.04089 2.04147 2.05203 2.12336 2.07624 2.08359 2.07555 2.07194 2.13570 2.09081 2.06908 2.12330 2.09929 2.09056 2.09334 2.11339 2.06549 2.10431 2.10375 2.07813 2.10130 2.10492 1.96977 2.20849 0.00003 3.14151 -1.85792 1.85523 1.28550 -1.28453 -0.00027 -3.14157 3.13952 -0.00178 -3.14144 0.00079 -0.00014 -3.14110 3.14111 -0.00075 -0.00019 3.14113 -0.00018 -3.14157 3.14151 0.00013 -0.00015 -3.14155 3.14133 -0.00006 -3.14107 0.00040 0.00063 -3.14109 0.00033 -3.14148 3.14127 -0.00054 0.00034 -3.14146 -3.14098 0.00041 0.00019 0.00001 0.00017 0.00026 -0.00013 -0.00006 -0.00011 -0.00013 0.00004 0.00008 0.00004 0.00002 -0.00028 -0.00017 0.00001 -0.00017 0.00000 0.00001 0.00002 -0.00014 -0.00001 -0.00008 0.00009 -0.00006 -0.00014 0.00020 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00011 0.00012 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00007 -0.00002 -0.00006 0.00008 -0.00001 -0.00005 0.00006 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00013 0.00020 0.00029 -0.00018 0.00002 -0.00012 -0.00001 0.00017 0.00022 0.00013 0.00010 0.00003 -0.00008 0.00002 -0.00008 0.00005 0.00004 0.00004 -0.00002 -0.00022 -0.00029 0.00027 -0.00030 -0.00061 0.00056 0.00022 -0.00012 -0.00010 -0.00007 -0.00009 0.00015 -0.00001 -0.00037 0.00037 0.00006 -0.00013 0.00006 0.00009 -0.00027 0.00018 0.00002 -0.00027 0.00026 -0.00020 0.00018 0.00002 0.00000 0.00009 -0.00156 -0.00152 -0.00189 -0.00185 0.00091 0.00134 0.00122 0.00164 0.00023 0.00053 -0.00020 0.00011 -0.00025 -0.00019 0.00016 0.00022 -0.00002 -0.00010 -0.00007 -0.00015 -0.00002 0.00006 0.00003 0.00011 -0.00011 -0.00002 -0.00016 -0.00007 0.00013 0.00021 -0.00019 -0.00010 -0.00006 -0.00013 -0.00011 -0.00019 0.00025 -0.00007 0.00009 0.00017 -0.00014 -0.00012 -0.00020 -0.00036 -0.00002 0.00006 0.00000 0.00000 -0.00069 -0.00029 0.00003 -0.00029 -0.00003 0.00000 0.00003 -0.00081 0.00027 -0.00039 0.00013 0.00074 0.00024 0.00151 -0.00012 0.00003 0.00010 0.00019 0.00001 -0.00021 -0.00002 -0.00037 0.00038 -0.00004 -0.00019 0.00023 -0.00012 -0.00017 0.00029 -0.00011 -0.00018 0.00029 0.00015 -0.00033 0.00018 -0.00006 -0.00010 0.00561 0.00079 0.00180 -0.00302 -0.00088 -0.00159 0.00287 0.00216 -0.00023 -0.00080 0.00048 -0.00009 0.00055 0.00063 -0.00014 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 0.00041 -0.00009 0.00041 -0.00010 -0.00023 -0.00028 -0.00023 -0.00028 -0.00038 -0.00037 0.00021 0.00022 -0.00031 0.00020 -0.00038 0.00013 0.00030 0.00006 0.00029 0.00045 -0.00032 -0.00011 -0.00032 -0.00037 0.00015 0.00028 0.00013 0.00009 -0.00066 -0.00037 0.00005 -0.00037 0.00002 0.00005 0.00008 -0.00083 0.00013 -0.00060 0.00047 0.00050 -0.00031 0.00213 0.00010 -0.00010 0.00000 0.00013 -0.00007 -0.00005 -0.00002 -0.00073 0.00075 0.00002 -0.00032 0.00030 -0.00003 -0.00044 0.00048 -0.00009 -0.00046 0.00055 -0.00005 -0.00015 0.00020 -0.00005 -0.00001 0.00403 -0.00072 -0.00010 -0.00484 0.00003 -0.00026 0.00409 0.00381 0.00000 -0.00027 0.00029 0.00002 0.00030 0.00043 0.00002 0.00015 -0.00009 -0.00018 -0.00013 -0.00022 0.00039 -0.00003 0.00044 0.00002 -0.00034 -0.00030 -0.00039 -0.00035 -0.00025 -0.00016 0.00002 0.00012 -0.00036 0.00007 -0.00050 -0.00006 2.67137 1.87884 2.37971 2.63125 2.64489 1.93660 1.92871 1.92873 2.69335 2.69976 2.68821 2.68824 2.78465 2.64965 2.06545 2.64902 2.07400 2.06997 2.06680 1.88170 2.13388 2.08915 2.06015 2.04139 2.04116 2.05417 2.12345 2.07614 2.08359 2.07567 2.07186 2.13565 2.09079 2.06834 2.12405 2.09931 2.09024 2.09364 2.11335 2.06504 2.10479 2.10366 2.07768 2.10185 2.10488 1.96962 2.20869 -0.00002 3.14150 -1.85389 1.85452 1.28540 -1.28938 -0.00024 3.14136 -3.13957 0.00203 -3.14144 0.00052 0.00015 -3.14108 3.14141 -0.00032 -0.00017 3.14129 -0.00027 3.14144 3.14138 -0.00010 0.00024 -3.14158 -3.14141 -0.00005 -3.14142 0.00010 0.00024 -3.14143 0.00008 3.14155 3.14129 -0.00042 -0.00002 -3.14138 -3.14148 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000077 0.004789 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.024403e-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 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 11 19 11 4 5 16 17 18 7 8 9 10 11 9 12 10 13 14 15 1.4135 0.9942 1.2591 1.3922 1.3998 1.0249 1.0208 1.0208 1.4252 1.4285 1.4225 1.4225 1.4739 1.4023 1.093 1.402 1.0975 1.0954 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 4 4 5 3 3 17 3 3 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 5 16 16 17 18 18 7 8 8 10 11 11 9 12 12 10 13 13 7 14 14 8 15 15 2 6 6 107.8611 122.2551 119.734 118.0108 116.9344 116.9676 117.5729 121.6594 118.9597 119.3809 118.92 118.7133 122.3667 119.7945 118.5493 121.6562 120.2805 119.78 119.9395 121.0881 118.3437 120.5682 120.536 119.0683 120.3957 120.6032 112.8597 126.5371 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 19 19 5 5 16 16 4 4 16 16 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 9 9 10 10 5 5 12 12 5 5 13 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 2 6 17 18 17 18 7 8 7 8 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 1 2 1 2 6 14 6 14 6 15 6 0.0019 179.9954 -106.4507 106.2971 73.6539 -73.5983 -0.0157 180.0012 -180.1186 -0.1017 -179.9911 0.0453 -0.008 -179.9717 179.9724 -0.0429 -0.011 179.9736 -0.0105 180.0014 179.9955 0.0074 -0.0088 -179.9973 -180.0151 -0.0036 -179.9703 0.0228 0.036 -179.9709 0.0188 180.0067 179.9814 -0.0308 0.0195 -179.9921 -179.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13226 0.85947 0.94777 0.87089 1.04503 1.16403 1.27463 0.24869 0.37622 0.51851 1.13247 0.85923 0.97062 0.84676 1.24876 1.11726 1.03239 0.38754 0.28450 0.38161 1.15903 0.83130 0.81576 0.71385 0.93579 0.92468 1.25939 0.15735 0.12478 0.51045 1.15942 0.83094 0.85650 0.79097 0.95773 1.08801 0.99939 0.21291 0.40007 0.19923 1.17442 0.81402 0.77561 0.27602 0.82758 0.96918 0.78087 -0.07846 -0.19398 0.18321 1.17422 0.81398 0.75362 0.39342 0.89489 0.93478 0.83890 -0.05788 -0.23637 0.24186 1.17428 0.81410 0.74760 0.52632 0.93431 0.92916 0.79445 0.06187 0.13358 0.25065 1.17426 0.81412 0.74379 0.52305 0.92765 0.92020 0.81452 0.11388 0.12438 0.27022 1.17438 0.81397 0.75495 0.55475 0.93313 0.95591 0.73114 0.06779 0.15443 0.21974 1.17438 0.81399 0.75553 0.54469 0.93643 0.95073 0.73521 0.04202 0.14217 0.22059 1.17453 0.81387 0.80805 0.17153 0.93313 0.81214 0.74302 0.15005 0.10832 0.17573 0.51333 0.20655 0.51946 0.25569 0.51510 0.21471 0.51577 0.21155 0.50550 0.21587 0.50909 0.20667 0.51074 0.21585 0.47780 0.14151 5.2365 -3.1607 1.1343 6.2208 -40.1902 -63.4427 -65.7303 2.3544 3.9951 0.4977 16.2642 -6.9883 -9.2759 2.3544 3.9951 0.4977 74.1204 -7.8012 1.0244 9.8953 -50.6109 15.8199 -2.8581 3.0642 -0.1931 3.0341 -1389.5884 -409.5549 -71.8214 85.1298 41.2383 -19.4994 -1.0782 4.1439 1.2166 -472.8672 -360.4401 -92.0242 10.4587 0.9164 1.4295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.322808 0.000000 6.423675 6.528914 0.000000 7.465231 7.204665 1.392159 0.000000 5.064204 5.148359 1.399784 2.444899 0.000000 2.406036 2.442876 4.244520 5.141448 2.845054 0.000000 4.865615 4.318084 2.466719 2.891020 1.425182 2.459673 0.000000 4.188358 4.893049 2.436475 3.731673 1.428506 2.452689 2.463622 0.000000 3.718501 2.916491 3.736474 4.292400 2.446187 1.422471 1.402333 2.822969 0.000000 2.786370 3.716015 3.720976 4.898315 2.454779 1.422503 2.834823 1.401996 2.450304 0.000000 1.413470 1.259138 5.718066 6.578300 4.318387 1.473924 3.790422 3.816246 2.492071 2.537874 0.000000 5.850896 5.000682 2.692190 2.545750 2.171306 3.458698 1.092961 3.446032 2.184006 3.927528 4.675010 0.000000 4.828297 5.853397 2.665307 4.056549 2.191461 3.446494 3.458254 1.097505 3.920471 2.169331 4.704232 4.350450 0.000000 4.060908 2.583850 4.635722 4.964820 3.444979 2.168569 2.174560 3.918111 1.095357 3.435025 2.670912 2.533033 5.015611 0.000000 2.419446 4.016781 4.604981 5.864647 3.449383 2.175160 3.928418 2.171014 3.438487 1.093661 2.758091 5.021174 2.503116 4.331458 0.000000 6.774923 7.185169 1.024862 2.098507 2.087392 4.797677 3.376066 2.595811 4.532216 3.992273 6.256241 3.708736 2.379018 5.505283 4.698971 0.000000 8.036583 7.730143 2.065811 1.020796 3.099681 5.722521 3.474091 4.339639 4.843776 5.497336 7.137962 3.034088 4.616032 5.455682 6.449816 2.597575 0.000000 8.035192 7.728420 2.066199 1.020837 3.099152 5.721157 3.472467 4.339476 4.842059 5.496588 7.136438 3.032282 4.616711 5.453627 6.449253 2.597723 1.746090 0.000000 0.994205 2.363419 7.376935 8.374429 6.002603 3.249477 5.687461 5.176583 4.442398 3.774992 1.961726 6.618135 5.820088 4.589058 3.386883 7.757608 8.936432 8.934928 0.000000 3.3536425 0.5427957 0.4685120 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= 123 123 123 123 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3177 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.575335437661 -530.557312803569 0.018022634092 -530.714582764792 -0.157269961222 -530.675582624279 0.039000140513 -530.786165657368 -0.110583033090 -530.802868162799 -0.016702505431 -530.803226836970 -0.000358674171 -530.803445911951 -0.000219074980 -530.803454680303 -0.000008768353 -530.803455145417 -0.000000465113 -530.803520144787 -0.000064999370 -530.803520295661 -0.000000150874 -530.803520250396 0.000000045265 -530.803520350744 -0.000000100348 -530.803520357070 -0.000000006326 -530.803520357145 -0.000000000075 -530.803520357220 -0.000000000075 -530.803520357223 -0.000000000003 -530.803520357 18 5.290680719436e+02 -2.389535342975e+03 7.556062429985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06019930e+00 -1.24353355e+00 4.46274106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009186172 -0.033801043 0.000865753 -0.020822288 0.032096517 -0.000194649 -0.036130288 -0.026391687 -0.011188880 0.021716825 0.015462757 0.008165648 0.039683699 0.003393464 -0.003090337 -0.014885452 -0.003815832 0.000724852 -0.010206563 0.024863753 0.000367886 -0.008568693 -0.016371444 0.000138754 0.010689977 0.010365706 -0.000635145 0.014698216 -0.018099570 -0.000644038 0.016658006 0.004162621 -0.000309857 0.007812632 -0.000308788 -0.000007296 0.003767376 -0.005750256 0.000216621 -0.005880478 0.002905049 -0.000115537 -0.006960731 0.000041768 0.000153422 -0.001156960 -0.011755245 0.001850075 0.006755970 0.007988995 -0.013631046 0.001333869 0.011144520 0.017278946 -0.009318945 0.003868714 0.000054829 0.039683699 0.013712625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.820216423683 -530.820259174058 -0.000042750375 -530.820256710973 0.000002463085 -530.820260447512 -0.000003736539 -530.820260760271 -0.000000312759 -530.820260823196 -0.000000062925 -530.820260829207 -0.000000006012 -530.820260829365 -0.000000000158 -530.820260829402 -0.000000000037 -530.820260829408 -0.000000000006 -530.820260829 10 5.283174309473e+02 -2.371173642358e+03 7.469383972297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 2818572288 MDV= 2786492308 LenX= 2786492308 LenY= 2786475991 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= 8001 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 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 -18.791154 -18.743897 -14.054399 -14.028274 -10.017310 -9.957308 -9.909617 -9.909258 -9.907014 -9.906937 -9.899482 -0.993832 -0.919773 -0.912455 -0.787570 -0.741698 -0.678587 -0.669831 -0.588891 -0.558406 -0.528669 -0.495730 -0.485279 -0.483412 -0.454046 -0.403222 -0.393742 -0.383273 -0.379289 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57.398821 57.381434 80.083914 80.057752 105.853822 105.841352 5.283174309473D+02 PT588.400S 2017-04-17T01:59:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.437506 -0.261150 -0.432398 -0.495173 0.471511 0.248584 -0.366314 -0.426086 -0.360181 -0.315729 0.109636 0.280119 0.224851 0.270188 0.272677 0.278634 0.284241 0.273403 0.380692 0.00000 -9.95731 -9.90962 -9.90926 -9.90701 -9.90694 -9.89948 -0.99383 -0.91977 -0.91245 -0.78757 -0.74170 -0.67859 -0.66983 -0.58889 -0.55841 -0.52867 -0.49573 -0.48528 -0.48341 -0.45405 -0.40322 -0.39374 -0.38327 -0.37929 -0.37360 -0.34588 -0.33897 -0.32073 -0.29856 -0.27352 -0.25520 -0.22760 -0.21970 -0.21545 -0.18433 -0.06683 -0.03629 0.02351 0.04247 0.05485 0.05654 0.10320 0.11730 0.13367 0.14072 0.15456 0.15835 0.16377 0.17070 0.20697 0.21449 0.21852 0.22999 0.26548 0.28719 0.29172 0.30052 0.32872 0.32922 0.33674 0.35132 0.35804 0.37916 0.38058 0.38482 0.39672 0.41061 0.41909 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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 -18.79115 -18.74390 -14.05440 -14.02827 -10.01731 -9.95731 -9.90962 -9.90926 -9.90701 -9.90694 -9.89948 -0.99383 -0.91977 -0.91245 -0.78757 -0.74170 -0.67859 -0.66983 -0.58889 -0.55841 -0.52867 -0.49573 -0.48528 -0.48341 -0.45405 -0.40322 -0.39374 -0.38327 -0.37929 -0.37360 -0.34588 -0.33897 -0.32073 -0.29856 -0.27352 -0.25520 -0.22760 -0.21970 -0.21545 -0.18433 -0.06683 -0.03629 0.02351 0.04247 0.05485 0.05654 0.10320 0.11730 0.13367 0.14072 0.15456 0.15835 0.16377 0.17070 0.20697 0.21449 0.21852 0.22999 0.26548 0.28719 0.29172 0.30052 0.32872 0.32922 0.33674 0.35132 0.35804 0.37916 0.38058 0.38482 0.39672 0.41061 0.41909 0.42936 0.43605 0.44707 0.45969 0.47237 0.49665 0.50750 0.52414 0.53531 0.55892 0.60592 0.62145 0.62925 0.64288 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0.14141 -0.31281 -0.00076 -0.01765 0.04321 -0.00055 -0.08425 0.01796 0.20878 -0.00035 -0.00421 -0.49588 0.18401 -0.00425 -0.40074 1.33227 -0.99641 -0.38255 -0.15214 -0.15846 0.01049 -0.52649 -0.43459 -0.76009 -0.11435 0.15173 -1.01944 0.34358 0.13595 -0.25825 -0.13196 -0.19753 -0.13957 0.09299 -0.13177 0.32305 -0.03089 0.06258 -0.02752 -0.04512 -0.05365 -0.00800 -0.02561 -0.00800 -0.00790 -0.01275 -0.00254 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13236 0.85939 0.95179 0.89374 1.02111 1.14742 1.27524 0.24929 0.39400 0.52763 1.13253 0.85918 0.97379 0.85653 1.24078 1.10101 1.03435 0.39557 0.28722 0.38891 1.15905 0.83135 0.81174 0.71861 0.92491 0.92141 1.26067 0.13424 0.14380 0.49664 1.15911 0.83153 0.81866 0.72416 1.06020 1.07158 0.97708 0.35127 0.37716 0.20639 1.17448 0.81405 0.77627 0.30658 0.82938 0.95589 0.76162 -0.07701 -0.20360 0.18923 1.17428 0.81405 0.74995 0.43055 0.87856 0.92067 0.83422 -0.07295 -0.23746 0.24886 1.17432 0.81414 0.74757 0.53181 0.92700 0.91350 0.79476 0.07952 0.12726 0.25704 1.17431 0.81416 0.74336 0.53828 0.91671 0.90876 0.81294 0.11693 0.11440 0.27602 1.17442 0.81400 0.75566 0.56578 0.92598 0.94723 0.72513 0.05960 0.14678 0.22379 1.17442 0.81402 0.75563 0.55827 0.93159 0.93916 0.72994 0.04930 0.13413 0.22240 1.17465 0.81388 0.80614 0.23635 0.91236 0.79769 0.72878 0.14013 0.10489 0.18531 0.51010 0.22114 0.51459 0.26794 0.51107 0.22401 0.51234 0.21906 0.49770 0.21273 0.49614 0.19744 0.49612 0.19751 0.47437 0.14849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.451961 -0.269864 -0.402426 -0.577150 0.473106 0.259271 -0.366916 -0.415868 -0.338392 -0.308872 0.099831 0.268757 0.217470 0.264913 0.268602 0.289567 0.306419 0.306370 0.377140 0.00000 2.26401550e+00 -8.54515738e-01 6.58115759e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7546 -2.1720 0.1673 6.1531 -41.6149 -62.6437 -65.5916 5.1958 0.8634 0.0872 15.0018 -6.0269 -8.9749 5.1958 0.8634 0.0872 66.2675 -3.5824 -5.7623 20.0442 -25.8915 0.6273 1.2231 5.2009 -1.2929 -0.7296 -1544.3504 -424.1398 -73.0515 161.1547 -11.5634 -8.8914 -0.3591 -28.1775 1.0416 -463.6226 -355.7205 -94.7078 3.4299 -9.8610 7.0495 0 -530.8202608 5.662E-9 1.66E-4 11.1535021,-4.4808806,-6.6726216,3.8629356,0.6419394,0.0648182 C01 [X(C7H8N2O2)] 2.2640155 -0.8545157 0.0658116 @ -0.000041893 -0.000282828 -0.000011189 -0.000110976 0.000132987 -0.000006874 -0.000378395 -0.000304322 0.000027099 0.000567876 0.000339878 0.000001381 0.000234528 0.000086400 0.000041176 -0.000302740 -0.000002089 -0.000007833 -0.000319221 0.000103410 -0.000054499 -0.000258735 -0.000044914 0.000005206 0.000253435 0.000015969 0.000006667 0.000234922 -0.000088507 -0.000017654 0.000429940 0.000060123 0.000028033 0.000093878 -0.000055109 0.000012837 0.000043778 0.000018649 0.000019363 -0.000064044 -0.000018618 -0.000008629 -0.000065480 0.000023640 0.000000338 0.000063822 0.000086609 -0.000024104 -0.000184109 -0.000049803 0.000011141 -0.000200781 -0.000093459 -0.000021212 0.000004194 0.000071985 -0.000001247 144.08709999999996 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000012089 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18304.inp" -scrdir="/scratch/" chk=000012089-Freq.chk nprocshared=8 mem=31GB #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 000012089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000572 0.000167 0.006864 0.001705 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.733301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 565.0975467765 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.322808 0.000000 6.423675 6.528914 0.000000 7.465231 7.204665 1.392160 0.000000 5.064204 5.148358 1.399784 2.444900 0.000000 2.406036 2.442876 4.244520 5.141448 2.845054 0.000000 4.865616 4.318084 2.466719 2.891020 1.425182 2.459673 0.000000 4.188358 4.893049 2.436475 3.731674 1.428505 2.452689 2.463622 0.000000 3.718501 2.916490 3.736474 4.292401 2.446187 1.422471 1.402333 2.822970 0.000000 2.786369 3.716014 3.720976 4.898316 2.454779 1.422503 2.834824 1.401997 2.450304 0.000000 1.413470 1.259138 5.718065 6.578300 4.318387 1.473924 3.790422 3.816246 2.492071 2.537873 0.000000 5.850896 5.000682 2.692190 2.545749 2.171307 3.458698 1.092961 3.446032 2.184006 3.927528 4.675011 0.000000 4.828298 5.853396 2.665307 4.056550 2.191461 3.446495 3.458254 1.097505 3.920472 2.169332 4.704232 4.350450 0.000000 4.060908 2.583849 4.635722 4.964821 3.444980 2.168569 2.174560 3.918111 1.095357 3.435025 2.670912 2.533033 5.015611 0.000000 2.419446 4.016781 4.604981 5.864648 3.449383 2.175161 3.928419 2.171015 3.438487 1.093661 2.758091 5.021174 2.503116 4.331458 0.000000 6.774923 7.185169 1.024862 2.098507 2.087392 4.797677 3.376066 2.595811 4.532216 3.992274 6.256240 3.708735 2.379018 5.505284 4.698971 0.000000 8.036583 7.730143 2.065811 1.020796 3.099681 5.722521 3.474092 4.339639 4.843777 5.497337 7.137963 3.034088 4.616032 5.455683 6.449817 2.597575 0.000000 8.035192 7.728420 2.066199 1.020837 3.099153 5.721157 3.472467 4.339476 4.842060 5.496589 7.136438 3.032282 4.616711 5.453628 6.449253 2.597723 1.746090 0.000000 0.994206 2.363419 7.376935 8.374429 6.002603 3.249478 5.687462 5.176584 4.442398 3.774992 1.961726 6.618136 5.820088 4.589057 3.386883 7.757609 8.936433 8.934929 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:9,10,7,8,6,5,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s5;s5;s6s7;s6s8;s1s2s6;s7;s8;s9;s10;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 3.3536425 0.5427957 0.4685120 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= 3403 NPrTT= 17646 LenC2= 3177 LenP2D= 11383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.06D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.599476443118 -530.558266155531 0.041210287587 -530.722049584981 -0.163783429450 -530.677340952161 0.044708632820 -530.797678976708 -0.120338024547 -530.819514623217 -0.021835646509 -530.819893418557 -0.000378795340 -530.820187154153 -0.000293735596 -530.820201293770 -0.000014139617 -530.820201791129 -0.000000497359 -530.820256709832 -0.000054918704 -530.820256801609 -0.000000091776 -530.820256797908 0.000000003701 -530.820256886441 -0.000000088533 -530.820256894672 -0.000000008231 -530.820256894757 -0.000000000085 -530.820256894847 -0.000000000090 -530.820256894849 -0.000000000002 -530.820256895 18 5.283174514986e+02 -2.371173669906e+03 7.469384147362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33055176. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 5.38D+02 2.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.32D+02 2.65D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 1.06D+00 2.02D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 7.34D-04 4.35D-03. 43 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 8.26D-08 3.70D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 5.94D-12 2.97D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 1.48D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.95D-15 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.756 -2.042 97.833 0.002 -0.003 43.023 345.504 -23.962 214.207 0.012 -0.002 62.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT363.300S 2017-04-17T02:00:08.000+02:00 -18.79115 -18.74390 -14.05440 -14.02827 -10.01731 -9.95731 -9.90962 -9.90926 -9.90701 -9.90694 -9.89948 -0.99383 -0.91977 -0.91245 -0.78757 -0.74170 -0.67859 -0.66983 -0.58889 -0.55841 -0.52867 -0.49573 -0.48528 -0.48341 -0.45405 -0.40322 -0.39374 -0.38327 -0.37929 -0.37360 -0.34588 -0.33897 -0.32073 -0.29856 -0.27352 -0.25520 -0.22760 -0.21970 -0.21545 -0.18433 -0.06683 -0.03629 0.02351 0.04247 0.05485 0.05654 0.10320 0.11730 0.13367 0.14072 0.15456 0.15835 0.16377 0.17070 0.20697 0.21448 0.21853 0.22999 0.26548 0.28719 0.29172 0.30053 0.32872 0.32922 0.33674 0.35133 0.35804 0.37916 0.38059 0.38482 0.39673 0.41061 0.41909 0.42937 0.43605 0.44707 0.45970 0.47237 0.49665 0.50750 0.52414 0.53531 0.55892 0.60592 0.62145 0.62925 0.64288 0.65955 0.67632 0.68448 0.71610 0.72349 0.80587 0.81035 0.83915 0.84489 0.85986 0.90162 0.93122 0.93456 0.93854 0.97018 1.00539 1.03618 1.05418 1.10068 1.12818 1.18642 1.21127 1.28541 1.35268 1.43652 1.46958 1.59217 1.73767 22.25625 22.48467 22.57619 22.57638 22.65691 22.72191 22.77720 31.39094 31.48646 41.47763 41.56361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.451964 -0.269864 -0.402444 -0.577149 0.473129 0.259273 -0.366934 -0.415855 -0.338398 -0.308865 0.099832 0.268756 0.217472 0.264915 0.268598 0.289571 0.306418 0.306370 0.377141 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 C C C C C C C -0.074823 -0.269864 -0.112874 0.035639 0.473129 0.259273 -0.098178 -0.198383 -0.073484 -0.040267 0.099832 0.00000 -2.25931391e+00 8.69322123e-01 1.60128606e-03 1.72756313e+02 -2.04204370e+00 9.78334390e+01 1.57182796e-03 -3.33819127e-03 4.30232774e+01 -9.3218 -1.7866 0.0006 0.0006 0.0009 3.9526 68.0268 84.1460 133.3569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0264 84.1431 133.3560 154.1499 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