Gaussian 09 GINC-KIMIK2070 CBGUSER 000219401 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19684.inp" -scrdir="/scratch/" chk=000219401.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 000219401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 4 7 15 8 16 6 7 9 8 10 11 13 12 14 12 17 18 1.2194 1.2194 1.3991 1.408 1.0244 1.408 1.0244 1.4061 1.485 1.4015 1.485 1.4015 1.3974 1.0946 1.3974 1.0946 1.4 1.0911 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 7 3 3 8 6 6 7 5 5 8 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 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 12 12 12 7 15 15 8 16 16 7 9 9 8 10 10 3 5 5 4 6 6 11 13 13 12 14 14 12 17 17 11 18 18 122.73 116.541 120.7289 122.7301 116.541 120.7288 120.6829 120.0544 119.2626 120.6829 120.0544 119.2627 116.6176 126.7954 116.587 116.6176 126.7954 116.587 119.6487 119.3777 120.9737 119.6487 119.3776 120.9737 120.297 119.7438 119.9592 120.2969 119.7437 119.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 7 7 15 15 4 4 15 15 3 3 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 9 9 17 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 16 8 16 1 5 1 5 2 6 2 6 8 10 8 10 1 3 1 3 11 13 11 13 2 4 2 4 12 14 12 14 12 17 12 17 11 18 11 18 10 18 10 18 -0.1895 179.9377 179.9418 0.0691 -179.9375 0.1414 -0.0742 -179.9953 -179.9287 0.1285 -0.0612 179.9961 -0.0001 179.9993 -179.9987 0.0007 -179.9608 -0.049 0.0379 179.9498 -0.001 -179.9981 -179.9997 0.0032 -179.9724 -0.0363 0.0282 179.9643 0.001 -179.9956 -179.9996 0.0038 -0.0002 -179.9956 179.9968 0.0014 -0.0022 -179.9928 179.9943 0.0037 0.0018 179.9924 179.9972 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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= 3397 LenP2D= 12388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01179 0.01202 0.01259 0.01413 0.01430 0.01496 0.01632 0.01701 0.01842 0.02088 0.02091 0.02097 0.02105 0.02106 0.02113 0.15336 0.16000 0.16000 0.16000 0.16040 0.16403 0.21298 0.22000 0.22449 0.22927 0.24504 0.25000 0.25000 0.28024 0.33131 0.34214 0.34288 0.34515 0.34683 0.34798 0.37838 0.41534 0.41664 0.42963 0.43646 0.43893 0.44187 0.45660 0.45743 0.46910 0.48645 0.76669 0.95635 RFO step: Lambda=-1.10619613D-06. 1 2 0.00050738 0.00000046 0.00000041 0.00000022 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 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.39929 2.39929 2.66835 2.63465 1.93218 2.63465 1.93218 2.69443 2.81579 2.67592 2.81579 2.67592 2.66081 2.06885 2.66081 2.06885 2.68333 2.06955 2.06955 2.16751 2.04590 2.06977 2.16751 2.04590 2.06977 2.11899 2.09219 2.07200 2.11899 2.09219 2.07200 2.09551 2.19100 1.99668 2.09551 2.19099 1.99668 2.09313 2.06256 2.12749 2.09313 2.06256 2.12749 2.09787 2.09284 2.09248 2.09786 2.09284 2.09248 -0.00073 -3.14139 -3.14135 0.00117 -3.14077 0.00028 -0.00016 3.14089 -3.14122 0.00067 -0.00057 3.14132 -0.00013 3.14150 3.14151 -0.00005 3.14114 0.00013 -0.00050 -3.14151 0.00004 3.14159 -3.14151 0.00004 -3.14153 -0.00026 0.00002 3.14130 0.00003 -3.14159 -3.14153 0.00004 -0.00001 3.14158 -3.14156 0.00002 0.00000 3.14159 -3.14157 0.00001 -0.00002 3.14159 3.14159 0.00001 0.00021 0.00021 0.00032 0.00016 -0.00007 0.00016 -0.00007 0.00016 -0.00007 0.00007 -0.00007 0.00007 0.00005 -0.00005 0.00005 -0.00005 -0.00008 0.00001 0.00001 -0.00015 0.00013 0.00002 -0.00015 0.00013 0.00002 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00004 -0.00024 0.00019 0.00004 -0.00024 0.00019 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00004 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00024 -0.00005 -0.00030 -0.00002 -0.00030 -0.00002 -0.00003 -0.00016 -0.00005 -0.00016 -0.00005 -0.00011 0.00002 -0.00011 0.00002 0.00002 -0.00002 -0.00002 -0.00008 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00011 0.00003 0.00008 -0.00011 0.00003 0.00008 -0.00009 -0.00010 0.00019 -0.00009 -0.00010 0.00019 -0.00006 -0.00008 0.00015 -0.00006 -0.00008 0.00015 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00021 0.00070 0.00044 -0.00013 0.00044 -0.00013 0.00034 -0.00012 0.00022 -0.00012 0.00022 0.00017 -0.00016 0.00017 -0.00016 -0.00018 0.00005 0.00005 -0.00053 0.00054 -0.00001 -0.00053 0.00054 -0.00001 -0.00028 -0.00001 0.00028 -0.00028 -0.00001 0.00028 0.00011 -0.00092 0.00081 0.00011 -0.00092 0.00081 -0.00011 0.00001 0.00010 -0.00011 0.00001 0.00010 0.00012 0.00038 -0.00050 0.00012 0.00038 -0.00050 0.00015 0.00003 -0.00007 -0.00019 -0.00136 0.00069 -0.00113 0.00092 0.00025 -0.00077 0.00037 -0.00065 0.00028 0.00019 0.00015 0.00006 0.00130 -0.00087 0.00143 -0.00075 -0.00006 0.00003 -0.00019 -0.00010 -0.00055 0.00054 -0.00046 0.00062 -0.00003 0.00000 -0.00012 -0.00008 0.00003 0.00004 -0.00007 -0.00006 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00045 0.00045 0.00065 0.00014 -0.00015 0.00014 -0.00015 0.00031 -0.00028 0.00017 -0.00028 0.00017 0.00005 -0.00014 0.00005 -0.00014 -0.00016 0.00003 0.00003 -0.00061 0.00060 0.00001 -0.00061 0.00060 0.00001 -0.00039 0.00003 0.00037 -0.00039 0.00003 0.00037 0.00002 -0.00102 0.00100 0.00002 -0.00102 0.00100 -0.00018 -0.00007 0.00025 -0.00018 -0.00007 0.00025 0.00015 0.00038 -0.00053 0.00015 0.00038 -0.00053 0.00020 0.00005 -0.00005 -0.00020 -0.00136 0.00065 -0.00111 0.00090 0.00023 -0.00079 0.00037 -0.00064 0.00028 0.00019 0.00015 0.00006 0.00127 -0.00086 0.00140 -0.00073 -0.00006 0.00003 -0.00019 -0.00010 -0.00055 0.00053 -0.00046 0.00062 -0.00003 0.00000 -0.00012 -0.00008 0.00003 0.00004 -0.00007 -0.00006 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00003 2.39974 2.39974 2.66901 2.63479 1.93203 2.63479 1.93203 2.69473 2.81551 2.67609 2.81551 2.67609 2.66086 2.06871 2.66086 2.06871 2.68316 2.06958 2.06958 2.16690 2.04650 2.06978 2.16690 2.04650 2.06978 2.11860 2.09221 2.07237 2.11860 2.09221 2.07237 2.09553 2.18997 1.99768 2.09553 2.18997 1.99768 2.09295 2.06249 2.12774 2.09295 2.06249 2.12774 2.09802 2.09321 2.09195 2.09802 2.09322 2.09195 -0.00054 -3.14134 -3.14141 0.00098 3.14106 0.00092 -0.00127 -3.14140 -3.14099 -0.00011 -0.00019 3.14068 0.00015 -3.14149 -3.14152 0.00002 -3.14077 -0.00073 0.00090 3.14095 -0.00003 -3.14157 3.14148 -0.00005 3.14111 0.00028 -0.00043 -3.14126 0.00000 -3.14158 3.14154 -0.00004 0.00002 -3.14157 3.14156 -0.00003 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14157 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000082 0.001578 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100789e-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 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 7 8 4 7 15 8 16 6 7 9 8 10 11 13 12 14 12 17 18 1.2697 1.2697 1.412 1.3942 1.0225 1.3942 1.0225 1.4258 1.4901 1.416 1.4901 1.416 1.408 1.0948 1.408 1.0948 1.42 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A30 4 4 7 3 3 8 6 6 7 5 5 8 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 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 12 12 12 7 15 15 8 16 16 7 9 9 8 10 10 3 5 5 4 6 6 11 13 13 12 14 14 12 17 17 11 18 18 124.1893 117.2215 118.5892 124.1893 117.2215 118.5892 121.4094 119.8735 118.7171 121.4094 119.8736 118.7171 120.0639 125.5348 114.4013 120.0639 125.5348 114.4013 119.9276 118.1762 121.8961 119.9276 118.1762 121.8962 120.1988 119.9107 119.8905 120.1988 119.9107 119.8905 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 7 7 15 15 4 4 15 15 3 3 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 13 13 6 6 14 14 9 9 17 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 16 8 16 1 5 1 5 2 6 2 6 8 10 8 10 1 3 1 3 11 13 11 13 2 4 2 4 12 14 12 14 12 17 12 17 11 18 11 18 10 18 10 -0.0419 -179.9886 -179.9862 0.0672 180.0473 0.0159 -0.0092 -180.0405 -179.9785 0.0386 -0.0325 179.9846 -0.0074 -180.0053 -180.0047 -0.0026 -180.0261 0.0073 -0.0287 180.0046 0.002 -180.0001 180.0046 0.0026 180.0035 -0.0147 0.0014 -180.0168 0.0015 -179.9997 180.0035 0.0023 -0.0003 -180.0009 180.0019 0.0013 0.0003 -180.0004 180.0015 0.0008 -0.0009 179.9998 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.346655 0.000000 2.237866 3.533900 0.000000 3.533898 2.237867 1.399081 0.000000 2.421047 3.657795 2.461563 2.833116 0.000000 3.657795 2.421048 2.833118 2.461563 1.406112 0.000000 1.219432 4.136195 1.408014 2.463763 1.484994 2.512645 0.000000 4.136194 1.219433 2.463764 1.408014 2.512644 1.484994 2.921656 0.000000 2.910872 4.847343 3.741707 4.234577 1.401481 2.432114 2.490780 3.796517 0.000000 4.847342 2.910874 4.234578 3.741708 2.432114 1.401481 3.796517 2.490781 2.809897 0.000000 4.305377 5.101139 4.881134 5.077813 2.419576 2.796946 3.774158 4.281891 1.397371 2.426213 0.000000 5.101138 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2.670876 4.701359 1.094788 3.930888 2.193202 3.456226 0.000000 5.856740 2.570040 4.844222 4.046102 3.439856 2.160493 4.701359 2.670875 3.930888 1.094788 3.456226 2.193202 5.025062 0.000000 2.527531 4.396211 1.022464 2.088085 3.365880 3.830954 2.086506 3.368432 4.568616 5.246966 5.797593 6.078269 4.723353 5.840044 0.000000 4.396211 2.527532 2.088085 1.022464 3.830954 3.365880 3.368432 2.086506 5.246966 4.568616 6.078268 5.797593 5.840045 4.723352 2.347446 0.000000 4.988251 6.222944 5.845183 6.141048 3.437440 3.923894 4.671866 5.413670 2.172512 3.441440 1.095160 2.183019 2.532681 4.362896 6.728996 7.153668 0.000000 6.222945 4.988250 6.141048 5.845183 3.923895 3.437440 5.413671 4.671866 3.441440 2.172512 2.183019 1.095160 4.362896 2.532682 7.153668 6.728996 2.511488 0.000000 1.2590455 1.0643940 0.5767830 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= 130 130 130 130 130 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 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= 3395 LenP2D= 12354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.90D-04 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.385333447656 -566.730610191131 0.654723256525 -567.282439310562 -0.551829119431 -567.682441804114 -0.400002493553 -567.683964876457 -0.001523072343 -567.688554712440 -0.004589835983 -567.689196606579 -0.000641894139 -567.689203786311 -0.000007179732 -567.689205666144 -0.000001879833 -567.689137454599 0.000068211545 -567.689137640157 -0.000000185558 -567.689137454837 0.000000185320 -567.689137740083 -0.000000285246 -567.689137756322 -0.000000016239 -567.689137756509 -0.000000000187 -567.689137756555 -0.000000000046 -567.689137756566 -0.000000000011 -567.689137757 17 5.656485198491e+02 -2.638340081559e+03 8.488542693347e+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. -1.78787251e-02 7.31985941e-06 -2.64630036e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003699121 0.075903317 0.000049938 0.003690921 -0.075901906 -0.000040402 0.007066220 -0.002123896 0.000069946 0.007066356 0.002122741 -0.000055035 -0.010705520 0.004712672 0.000043745 -0.010706235 -0.004711163 -0.000030014 -0.015892464 -0.052531204 -0.000145422 -0.015886997 0.052531470 0.000107252 0.002327763 0.012301452 0.000016740 0.002326612 -0.012302073 -0.000014862 0.007460615 0.009961338 0.000010252 0.007457681 -0.009962063 -0.000015854 -0.001741649 0.000005462 -0.000002252 -0.001741684 -0.000005025 0.000003081 0.005363071 0.003880473 0.000004502 0.005362718 -0.003881065 -0.000003934 0.002426223 0.001320524 -0.000004275 0.002427246 -0.001321054 0.000006593 0.075903317 0.018603344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.700089795907 -567.700075269619 0.000014526288 -567.700076715998 -0.000001446379 -567.700126052604 -0.000049336606 -567.700127527176 -0.000001474571 -567.700127700228 -0.000000173052 -567.700127707481 -0.000000007253 -567.700127708276 -0.000000000795 -567.700127708332 -0.000000000056 -567.700127708339 -0.000000000007 -567.700127708 10 5.650831971408e+02 -2.625578635051e+03 8.427748785079e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747941 -18.747938 -14.092928 -14.092896 -10.024272 -10.024243 -9.946703 -9.946438 -9.932792 -9.932508 -9.929446 -9.929423 -0.993102 -0.958488 -0.926794 -0.808640 -0.788603 -0.727909 -0.707920 -0.636017 -0.612582 -0.565286 -0.550733 -0.527799 -0.506821 -0.443237 -0.437974 -0.431693 -0.414546 -0.400037 -0.372971 -0.367507 -0.366770 -0.352880 -0.339800 -0.324252 -0.297720 -0.250423 -0.249588 -0.226409 -0.223768 -0.203255 -0.097091 -0.082139 -0.010427 0.006357 0.023969 0.032126 0.093136 0.105436 0.112879 0.120878 0.123419 0.148084 0.151630 0.168814 0.181475 0.197993 0.199697 0.240020 0.245026 0.254699 0.266524 0.267196 0.282627 0.284873 0.298291 0.318342 0.334320 0.345224 0.353036 0.358600 0.363173 0.363186 0.390654 0.400755 0.406633 0.410631 0.422660 0.433759 0.435363 0.455799 0.485345 0.495822 0.506761 0.526677 0.536631 0.586787 0.596661 0.610150 0.622515 0.658513 0.673189 0.678695 0.695636 0.747118 0.759832 0.783748 0.808671 0.823006 0.827563 0.851439 0.855532 0.911954 0.944670 0.978639 0.992656 1.018583 1.033838 1.064126 1.122448 1.144017 1.188914 1.225069 1.252571 1.302876 1.450027 1.459038 1.653127 1.729194 22.230711 22.463698 22.536077 22.556630 22.571450 22.660508 22.676870 22.759555 31.384862 31.467095 41.535521 41.572711 29.117465 29.118060 22.046671 22.044695 15.954892 15.958049 15.953240 15.952451 15.955917 15.955714 15.953001 15.955629 2.098629 2.523556 2.528917 1.539802 2.271825 1.619615 1.653499 1.634680 1.676549 1.755523 1.512488 1.641708 1.309557 1.607023 1.438969 1.277278 1.456407 1.245836 2.468254 2.129425 1.499006 1.108006 1.523625 1.597327 1.715305 1.493018 1.239367 2.373114 2.397605 2.239901 1.741345 1.602877 2.042659 1.907664 1.251806 2.648794 1.464347 1.874773 2.089719 1.245711 1.307309 2.135218 1.423410 1.355810 1.065994 1.556558 1.336400 1.236537 1.194826 1.858122 2.652910 1.347238 1.305107 1.266669 2.218926 1.659098 2.256773 1.690739 1.389351 2.122893 1.915722 1.538469 1.647573 1.457075 1.846816 2.620057 1.561540 2.334360 2.325443 2.611271 1.988918 3.377487 1.614208 2.113931 2.399297 1.982555 2.921264 2.022639 2.363350 2.490427 2.948229 2.219597 2.588568 2.430886 2.673119 2.995237 2.560424 2.469099 2.947409 2.746092 2.653702 2.841662 2.873083 2.894145 3.035771 2.900966 2.934984 2.863021 2.586119 2.695762 2.914199 2.586410 3.234723 3.101467 3.760295 3.050031 5.154456 5.241994 57.415297 57.406957 57.402004 57.402202 57.400908 57.395981 57.398558 57.383430 80.096182 80.048382 105.845701 105.840685 5.650831971408D+02 PT349.800S 2017-11-28T02:21:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.247862 -0.247863 -0.352133 -0.352133 0.138516 0.138518 0.163795 0.163795 -0.340546 -0.340546 -0.214276 -0.214277 0.277974 0.277973 0.332125 0.332125 0.242407 0.242408 0.00000 -10.02424 -9.94670 -9.94644 -9.93279 -9.93251 -9.92945 -9.92942 -0.99310 -0.95849 -0.92679 -0.80864 -0.78860 -0.72791 -0.70792 -0.63602 -0.61258 -0.56529 -0.55073 -0.52780 -0.50682 -0.44324 -0.43797 -0.43169 -0.41455 -0.40004 -0.37297 -0.36751 -0.36677 -0.35288 -0.33980 -0.32425 -0.29772 -0.25042 -0.24959 -0.22641 -0.22377 -0.20326 -0.09709 -0.08214 -0.01043 0.00636 0.02397 0.03213 0.09314 0.10544 0.11288 0.12088 0.12342 0.14808 0.15163 0.16881 0.18148 0.19799 0.19970 0.24002 0.24503 0.25470 0.26652 0.26720 0.28263 0.28487 0.29829 0.31834 0.33432 0.34522 0.35304 0.35860 0.36317 0.36319 0.39065 0.40076 0.40663 0.41063 0.42266 0.43376 0.43536 0.45580 0.48534 0.49582 0.50676 0.52668 0.53663 0.58679 0.59666 0.61015 0.62251 0.65851 0.67319 0.67869 0.69564 0.74712 0.75983 0.78375 0.80867 0.82301 0.82756 0.85144 0.85553 0.91195 0.94467 0.97864 0.99266 1.01858 1.03384 1.06413 1.12245 1.14402 1.18891 1.22507 1.25257 1.30288 1.45003 1.45904 1.65313 1.72919 22.23071 22.46370 22.53608 22.55663 22.57145 22.66051 22.67687 22.75956 31.38486 31.46710 41.53552 41.57271 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74794 -18.74794 -14.09293 -14.09290 -10.02427 -10.02424 -9.94670 -9.94644 -9.93279 -9.93251 -9.92945 -9.92942 -0.99310 -0.95849 -0.92679 -0.80864 -0.78860 -0.72791 -0.70792 -0.63602 -0.61258 -0.56529 -0.55073 -0.52780 -0.50682 -0.44324 -0.43797 -0.43169 -0.41455 -0.40004 -0.37297 -0.36751 -0.36677 -0.35288 -0.33980 -0.32425 -0.29772 -0.25042 -0.24959 -0.22641 -0.22377 -0.20326 -0.09709 -0.08214 -0.01043 0.00636 0.02397 0.03213 0.09314 0.10544 0.11288 0.12088 0.12342 0.14808 0.15163 0.16881 0.18148 0.19799 0.19970 0.24002 0.24503 0.25470 0.26652 0.26720 0.28263 0.28487 0.29829 0.31834 0.33432 0.34522 0.35304 0.35860 0.36317 0.36319 0.39065 0.40076 0.40663 0.41063 0.42266 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0.81989 1.13553 0.83896 -0.76014 0.00033 0.01341 0.00006 -0.16382 -0.26204 0.01220 0.15137 -0.43191 -1.23424 0.36050 0.16864 0.14970 -0.30759 1.59419 2.56229 0.54942 -0.96513 2.50419 0.80950 1.22169 1.04573 -2.18787 0.16470 0.18836 -0.05115 0.07383 0.02677 -0.05602 0.09247 -0.03302 0.05424 -0.03434 -0.00647 -0.01633 0.00599 -0.01020 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 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 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 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 1.13253 0.85918 0.97258 0.86523 1.29927 1.01866 1.05530 0.46841 0.21944 0.38843 1.13253 0.85918 0.97258 0.86523 1.29927 1.01866 1.05530 0.46841 0.21945 0.38843 1.15919 0.83110 0.83077 0.72118 1.01166 0.85915 1.21394 0.17463 0.06940 0.46306 1.15919 0.83110 0.83077 0.72118 1.01166 0.85914 1.21394 0.17464 0.06939 0.46306 1.17433 0.81385 0.75330 0.47428 0.91436 0.91364 0.78619 -0.02750 -0.18232 0.23045 1.17433 0.81385 0.75330 0.47428 0.91436 0.91365 0.78619 -0.02750 -0.18233 0.23045 1.17448 0.81400 0.78827 0.20436 0.87416 0.86823 0.76651 0.11832 0.06345 0.17350 1.17448 0.81400 0.78827 0.20436 0.87417 0.86822 0.76651 0.11833 0.06344 0.17350 1.17439 0.81402 0.75603 0.56056 0.91059 0.96496 0.73344 0.02530 0.17990 0.21453 1.17439 0.81402 0.75603 0.56056 0.91059 0.96495 0.73344 0.02530 0.17990 0.21453 1.17443 0.81414 0.75893 0.53039 0.94196 0.92005 0.73729 0.10857 -0.00927 0.23736 1.17443 0.81414 0.75893 0.53039 0.94195 0.92005 0.73729 0.10856 -0.00925 0.23736 0.50863 0.21193 0.50863 0.21193 0.48497 0.17752 0.48497 0.17752 0.51449 0.24590 0.51449 0.24590 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.279020 -0.279020 -0.334084 -0.334084 0.149410 0.149409 0.154718 0.154719 -0.333711 -0.333711 -0.213871 -0.213871 0.279443 0.279443 0.337514 0.337514 0.239602 0.239602 0.00000 -1.05213940e-01 7.18468543e-06 -3.53574329e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2674 0.0000 -0.0001 0.2674 -43.8478 -87.8108 -71.1775 -0.0024 -0.0007 -0.0051 23.7642 -20.1988 -3.5655 -0.0024 -0.0007 -0.0051 -36.5562 -0.0076 -0.0096 36.4533 0.0057 0.0054 -5.2005 -0.0002 -0.0071 0.0104 -926.5197 -1232.5075 -72.0612 -0.0095 -0.0189 -0.0065 -0.2226 -0.0038 -0.1510 -366.3907 -247.5511 -184.8153 -0.0263 0.0037 0.0034 0 -567.7001277 7.684E-9 1.453E-4 17.6681218,-15.0172955,-2.6508262,-0.0017803,-0.0004919,-0.0037581 C01 [X(C8H6N2O2)] -0.1052139 0.0000072 -0.0000354 @ 0.000102429 0.000219680 -0.000030768 0.000102379 -0.000219735 -0.000009399 -0.000286122 0.000310254 -0.000004770 -0.000286123 -0.000310261 -0.000021267 -0.000023789 0.000328729 -0.000024784 -0.000023855 -0.000328697 -0.000008596 0.000053577 -0.000426917 0.000070593 0.000053575 0.000427000 0.000028717 0.000041422 0.000118066 -0.000003169 0.000041419 -0.000118077 0.000002311 -0.000009023 -0.000068680 0.000001892 -0.000008958 0.000068685 0.000000067 -0.000007562 -0.000048902 0.000000596 -0.000007572 0.000048870 0.000000230 0.000088166 0.000016847 -0.000000107 0.000088147 -0.000016829 -0.000001264 0.000040949 -0.000051736 0.000000134 0.000040939 0.000051705 -0.000000415 156.09779999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000219401 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20033.inp" -scrdir="/scratch/" chk=000219401-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 000219401 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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| 0.000427 0.000145 0.001612 0.000662 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.239318e-06 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.0204260816 132 312 132 42 42 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 0 156.09779999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.511631 0.000000 2.308540 3.621043 0.000000 3.621043 2.308540 1.412031 0.000000 2.455878 3.726928 2.424976 2.809596 0.000000 3.726927 2.455879 2.809596 2.424977 1.425830 0.000000 1.269651 4.246253 1.394196 2.479938 1.490052 2.543162 0.000000 4.246252 1.269652 2.479938 1.394196 2.543162 1.490052 2.978908 0.000000 2.915829 4.912790 3.721631 4.225600 1.416034 2.459561 2.500605 3.834389 0.000000 4.912790 2.915829 4.225599 3.721631 2.459562 1.416034 3.834389 2.500604 2.836447 0.000000 4.322657 5.148945 4.869796 5.071483 2.444830 2.828746 3.797397 4.318581 1.408038 2.451571 0.000000 5.148945 4.322657 5.071483 4.869797 2.828747 2.444830 4.318581 3.797397 2.451571 1.408039 1.419955 0.000000 2.570042 5.856741 4.046104 4.844223 2.160493 3.439857 2.670877 4.701360 1.094789 3.930889 2.193202 3.456226 0.000000 5.856739 2.570041 4.844221 4.046102 3.439856 2.160492 4.701358 2.670875 3.930888 1.094787 3.456226 2.193202 5.025062 0.000000 2.527531 4.396211 1.022464 2.088085 3.365880 3.830954 2.086506 3.368432 4.568616 5.246966 5.797592 6.078269 4.723353 5.840044 0.000000 4.396211 2.527531 2.088085 1.022464 3.830954 3.365881 3.368432 2.086506 5.246967 4.568616 6.078269 5.797593 5.840046 4.723352 2.347446 0.000000 4.988251 6.222945 5.845184 6.141048 3.437441 3.923894 4.671867 5.413670 2.172512 3.441440 1.095160 2.183019 2.532682 4.362895 6.728996 7.153669 0.000000 6.222944 4.988251 6.141048 5.845184 3.923895 3.437440 5.413671 4.671867 3.441440 2.172513 2.183020 1.095160 4.362896 2.532682 7.153668 6.728996 2.511487 0.000000 C8H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s1s3s5;s2s4s6;s5;s6;s9;s10s11;s9;s10;s3;s4;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 1.2590455 1.0643940 0.5767830 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= 3395 LenP2D= 12354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.90D-04 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.386793380680 -566.295792709396 1.091000671284 -567.022400131507 -0.726607422111 -567.687707197255 -0.665307065747 -567.692370755009 -0.004663557754 -567.699300164524 -0.006929409515 -567.700118511730 -0.000818347207 -567.700143505772 -0.000024994041 -567.700146385334 -0.000002879562 -567.700127435945 0.000018949388 -567.700127634332 -0.000000198386 -567.700127549306 0.000000085025 -567.700127675241 -0.000000125935 -567.700127708843 -0.000000033602 -567.700127709074 -0.000000000231 -567.700127709124 -0.000000000050 -567.700127709122 0.000000000002 -567.700127709 17 5.650831969565e+02 -2.625578616884e+03 8.427748661366e+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=39712829. 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= 6.63D-15 1.75D-09 XBig12= 3.95D+02 1.13D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 1.59D+02 2.39D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 9.95D-01 1.43D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 1.11D-03 6.65D-03. 48 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 3.91D-07 1.34D-04. 13 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 1.09D-11 4.55D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 2.60D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.118 0.000 130.775 0.000 -0.003 41.159 270.683 0.000 326.979 -0.001 -0.018 60.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT524S 2017-11-28T02:24:08.000+01:00 -18.74794 -18.74794 -14.09293 -14.09290 -10.02427 -10.02424 -9.94670 -9.94644 -9.93279 -9.93251 -9.92945 -9.92942 -0.99310 -0.95849 -0.92679 -0.80864 -0.78860 -0.72791 -0.70792 -0.63602 -0.61258 -0.56529 -0.55073 -0.52780 -0.50682 -0.44324 -0.43797 -0.43169 -0.41455 -0.40004 -0.37297 -0.36751 -0.36677 -0.35288 -0.33980 -0.32425 -0.29772 -0.25042 -0.24959 -0.22641 -0.22377 -0.20326 -0.09709 -0.08214 -0.01043 0.00636 0.02397 0.03213 0.09314 0.10544 0.11288 0.12088 0.12342 0.14808 0.15163 0.16881 0.18148 0.19799 0.19970 0.24002 0.24503 0.25470 0.26652 0.26720 0.28263 0.28487 0.29829 0.31834 0.33432 0.34522 0.35304 0.35860 0.36317 0.36319 0.39065 0.40076 0.40663 0.41063 0.42266 0.43376 0.43536 0.45580 0.48534 0.49582 0.50676 0.52668 0.53663 0.58679 0.59666 0.61015 0.62251 0.65851 0.67319 0.67870 0.69564 0.74712 0.75983 0.78375 0.80867 0.82301 0.82756 0.85144 0.85553 0.91195 0.94467 0.97864 0.99266 1.01858 1.03384 1.06413 1.12245 1.14402 1.18891 1.22507 1.25257 1.30288 1.45003 1.45904 1.65313 1.72919 22.23071 22.46370 22.53608 22.55663 22.57145 22.66051 22.67687 22.75956 31.38486 31.46710 41.53552 41.57271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.279020 -0.279021 -0.334084 -0.334084 0.149409 0.149410 0.154719 0.154718 -0.333711 -0.333711 -0.213871 -0.213871 0.279442 0.279443 0.337514 0.337514 0.239602 0.239602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.279020 -0.279021 0.003430 0.003430 0.149409 0.149410 0.154719 0.154718 -0.054268 -0.054268 0.025731 0.025731 0.00000 1.05214734e-01 -2.32796714e-06 -3.49555277e-05 1.37118131e+02 -9.04501918e-06 1.30775303e+02 -3.19432271e-04 -3.15565455e-03 4.11586329e+01 -11.3313 -5.4918 -0.0006 -0.0004 0.0004 4.7138 102.1475 110.8965 190.2212 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 102.1474 110.8961 190.2210 219.1677 251.2329 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