Gaussian 09 GINC-KIMIK2065 CBGUSER 000101483 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10138.inp" -scrdir="/scratch/" chk=000101483.chk nprocshared=4 mem=3GB #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 000101483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 12 12 12 7 12 11 5 11 17 11 21 22 6 8 7 13 9 10 14 10 15 16 18 19 20 1.3614 1.4266 1.2283 1.3953 1.4047 1.0171 1.3885 1.0145 1.0143 1.3949 1.3949 1.3948 1.0875 1.3948 1.3948 1.081 1.395 1.0845 1.0863 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 5 5 11 11 11 21 3 3 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 3 1 1 1 18 18 19 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 12 12 12 12 12 12 12 11 17 17 21 22 22 6 8 8 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 3 4 4 18 19 20 19 20 20 117.0548 128.424 115.719 115.857 121.1024 121.7498 117.1478 120.0123 119.9915 119.9962 120.0014 120.448 119.5506 119.9948 120.0025 120.0026 120.0023 124.2493 115.7484 119.9993 123.8494 116.1513 119.998 120.0144 119.9876 126.7912 121.5553 111.6534 111.5649 111.5597 107.171 112.2683 106.964 106.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 11 11 17 17 5 5 17 17 21 21 22 22 3 3 8 8 3 3 6 6 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 15 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 12 12 12 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 9 18 19 20 6 8 6 8 2 4 2 4 2 3 2 3 7 13 7 13 10 14 10 14 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 16 -179.9995 0.0057 63.2281 -63.233 -179.9968 -179.9411 0.021 0.035 179.9971 -0.0122 179.9774 -179.9883 0.0012 -0.0118 179.998 -179.9995 0.0103 179.9526 -0.0238 -0.0095 -179.9859 -179.9621 0.0425 0.0 -179.9954 -179.99 0.0047 -0.0135 179.9813 -179.9957 -0.0081 0.0095 179.9971 0.0142 179.996 -179.99 -0.0083 -0.019 179.9993 179.9925 0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3949 LenP2D= 13816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.21D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01340 0.01629 0.01690 0.01733 0.01754 0.01844 0.01844 0.02032 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02165 0.02203 0.09881 0.10693 0.13202 0.15365 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16060 0.16211 0.21630 0.22274 0.22975 0.23591 0.23843 0.24817 0.25368 0.29584 0.33760 0.34204 0.34290 0.35107 0.35202 0.35258 0.35969 0.37421 0.38048 0.42378 0.43608 0.44428 0.44829 0.45218 0.45279 0.46400 0.46468 0.47004 0.47121 0.50282 0.54518 0.55871 0.88639 RFO step: Lambda=-2.09419965D-07. 1 2 0.00036715 0.00000019 0.00000013 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.65773 2.76559 2.39209 2.68892 2.65401 1.93068 2.64165 1.92131 1.92307 2.67669 2.68944 2.66922 2.07205 2.67690 2.66099 2.06067 2.67203 2.06589 2.07116 2.09313 2.09313 2.07866 2.04798 2.23222 2.00327 2.04769 2.02913 2.17698 2.07707 2.03866 2.15104 2.09348 2.09906 2.12195 2.06217 2.00314 2.17577 2.10427 2.06999 2.08745 2.12574 2.06397 2.12211 2.09710 2.13559 2.07206 2.07554 2.18056 2.12049 1.98214 1.94440 1.94440 1.83528 1.91021 1.91411 1.91411 -3.14159 0.00001 1.06928 -1.06931 3.14158 -3.14147 0.00013 0.00010 -3.14149 -0.00024 -3.14144 3.14137 0.00018 0.00014 3.14135 -3.14139 -0.00018 -3.14158 0.00002 0.00000 -3.14158 3.14158 -0.00003 0.00000 3.14157 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14159 0.00000 0.00002 0.00015 0.00006 0.00000 -0.00002 0.00003 0.00011 0.00000 0.00002 -0.00002 0.00002 0.00006 0.00002 -0.00006 0.00008 0.00002 0.00014 0.00005 -0.00001 -0.00003 -0.00003 0.00005 -0.00007 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00001 0.00004 -0.00005 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00001 0.00000 -0.00010 0.00001 0.00007 -0.00004 0.00003 -0.00005 -0.00003 0.00001 -0.00001 -0.00004 0.00006 0.00002 0.00010 0.00000 -0.00004 -0.00008 -0.00008 0.00003 0.00011 0.00018 -0.00007 -0.00011 0.00008 -0.00001 -0.00007 0.00015 -0.00015 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00002 0.00006 0.00012 -0.00017 0.00007 0.00019 -0.00026 -0.00012 0.00008 0.00004 0.00002 0.00001 -0.00003 -0.00005 -0.00005 -0.00023 0.00039 -0.00004 -0.00004 0.00000 0.00000 0.00021 -0.00021 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00005 0.00004 0.00004 -0.00005 0.00005 -0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00044 0.00009 -0.00002 -0.00004 0.00007 0.00015 0.00003 0.00001 -0.00004 0.00006 0.00010 0.00004 -0.00013 0.00008 0.00004 0.00023 0.00010 -0.00001 -0.00006 -0.00006 0.00013 -0.00043 -0.00002 0.00004 -0.00002 0.00004 0.00006 -0.00010 0.00004 -0.00015 0.00011 -0.00009 0.00004 0.00005 -0.00002 -0.00006 0.00008 -0.00004 0.00013 -0.00009 0.00002 0.00012 -0.00013 -0.00007 0.00010 -0.00003 0.00008 -0.00005 -0.00003 -0.00021 -0.00021 0.00026 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00002 0.00004 -0.00008 -0.00006 0.00071 -0.00082 0.00081 -0.00071 -0.00063 0.00084 -0.00084 0.00063 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00052 0.00010 -0.00001 -0.00014 0.00008 0.00022 -0.00001 0.00004 -0.00009 0.00004 0.00012 0.00004 -0.00017 0.00015 0.00006 0.00033 0.00010 -0.00005 -0.00014 -0.00014 0.00015 -0.00032 0.00016 -0.00003 -0.00013 0.00012 0.00005 -0.00017 0.00019 -0.00030 0.00011 -0.00008 0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00002 0.00025 -0.00026 0.00008 0.00031 -0.00039 -0.00020 0.00019 0.00001 0.00010 -0.00004 -0.00006 -0.00026 -0.00026 0.00003 0.00055 -0.00004 -0.00004 0.00000 0.00000 0.00017 -0.00016 0.00000 0.00001 0.00002 -0.00008 -0.00007 0.00068 -0.00076 0.00077 -0.00067 -0.00059 0.00079 -0.00080 0.00059 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 2.65788 2.76610 2.39219 2.68890 2.65387 1.93076 2.64187 1.92130 1.92311 2.67660 2.68947 2.66934 2.07208 2.67673 2.66114 2.06073 2.67236 2.06599 2.07111 2.09300 2.09300 2.07881 2.04766 2.23238 2.00325 2.04756 2.02925 2.17703 2.07690 2.03885 2.15074 2.09360 2.09898 2.12196 2.06224 2.00309 2.17576 2.10433 2.07001 2.08770 2.12548 2.06405 2.12242 2.09671 2.13539 2.07225 2.07555 2.18066 2.12045 1.98208 1.94413 1.94413 1.83531 1.91076 1.91407 1.91407 -3.14159 0.00001 1.06945 -1.06947 3.14158 -3.14147 0.00015 0.00002 -3.14155 0.00043 3.14099 -3.14105 -0.00049 -0.00046 -3.14105 3.14100 0.00041 -3.14156 0.00003 0.00001 -3.14159 3.14157 -0.00002 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 3.14159 0.00000 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000035 0.001750 0.000367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 12 12 12 7 12 11 5 11 17 11 21 22 6 8 7 13 9 10 14 10 15 16 18 19 20 1.4064 1.4635 1.2658 1.4229 1.4044 1.0217 1.3979 1.0167 1.0176 1.4164 1.4232 1.4125 1.0965 1.4166 1.4081 1.0905 1.414 1.0932 1.096 1.1076 1.1076 1.1 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 5 5 11 11 11 21 3 3 6 5 5 7 1 1 6 5 5 10 7 7 10 8 8 9 2 2 3 1 1 1 18 18 19 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 12 12 12 12 12 12 12 11 17 17 21 22 22 6 8 8 7 13 13 6 9 9 10 14 14 10 15 15 9 16 16 3 4 4 18 19 20 19 20 20 117.3409 127.897 114.7791 117.3239 116.2608 124.7319 119.0074 116.8064 123.2458 119.9478 120.2674 121.5787 118.1538 114.7715 124.6624 120.566 118.6019 119.6021 121.7959 118.2568 121.5881 120.1551 122.3601 118.7203 118.9197 124.9367 121.495 113.5683 111.4058 111.4058 105.154 109.4467 109.6705 109.6705 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 7 7 7 11 11 17 17 5 5 17 17 21 21 22 22 3 3 8 8 3 3 6 6 5 5 13 13 1 1 6 6 5 5 14 14 7 7 15 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 12 12 12 5 5 5 5 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 9 18 19 20 6 8 6 8 2 4 2 4 2 3 2 3 7 13 7 13 10 14 10 14 1 9 1 9 10 15 10 15 9 16 9 16 8 16 8 -179.9997 0.0003 61.2651 -61.2667 179.9992 -179.9932 0.0074 0.0056 -179.9939 -0.0139 180.0089 -180.0127 0.0102 0.0079 -180.014 180.0116 -0.0104 -179.9992 0.001 0.0003 -179.9995 179.9995 -0.0016 0.0 -180.0011 179.9998 -0.0003 -0.0004 179.9995 179.9999 0.0001 0.0 -179.9998 -0.0003 -180.0002 180.0008 0.0009 0.0003 180.0002 -179.9999 -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 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.648955 0.000000 4.803453 2.355559 0.000000 7.079335 2.285091 2.310993 0.000000 3.658812 3.009510 1.395323 3.665230 0.000000 2.386912 4.388449 2.416570 4.700101 1.394920 0.000000 1.361389 5.348056 3.690972 6.001497 2.415972 1.394784 0.000000 4.151119 2.863639 2.416331 4.325047 1.394935 2.416039 2.789730 0.000000 2.387049 5.267366 4.185070 6.425716 2.789747 2.415913 1.394835 2.415979 0.000000 3.658947 4.188522 3.690826 5.712541 2.415996 2.789756 2.416039 1.394784 1.394976 0.000000 6.130082 1.228276 1.404741 1.388509 2.521209 3.758487 4.934008 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-0.38166 -0.15377 0.04371 0.47965 0.00740 0.77112 -0.00033 -1.03274 -0.00418 1.75965 -0.31520 0.74619 -0.35409 -1.25140 1.03794 -0.45272 0.29028 -0.43901 -0.09643 -0.27435 0.11865 0.00016 0.04277 0.45410 -0.18946 -0.20849 0.10259 -0.41934 -0.47340 0.20282 0.35332 -0.17657 -0.17014 0.00151 -0.03203 0.01898 -0.00500 0.00862 0.00850 -0.01221 -0.01931 -0.00556 -0.01847 0.01074 -0.01295 -0.00047 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13220 0.85948 0.93816 0.88026 0.96856 1.19386 1.31392 0.11290 0.37681 0.47187 1.13243 0.85928 0.96967 0.83484 1.29167 1.05414 1.07049 0.42913 0.21820 0.39426 1.15905 0.83121 0.81901 0.72892 0.96887 0.97794 1.20342 0.13080 0.16484 0.49912 1.15907 0.83136 0.81994 0.72638 0.97434 0.96338 1.22083 0.22998 0.17067 0.57162 1.17434 0.81407 0.76983 0.24340 0.84854 0.94484 0.80978 -0.12597 -0.20370 0.19328 1.17419 0.81412 0.73752 0.54755 0.90646 0.93030 0.84882 0.15309 0.21342 0.27373 1.17438 0.81401 0.77951 0.24194 0.84137 0.90970 0.81871 -0.12020 -0.05195 0.18852 1.17425 0.81411 0.74701 0.53771 0.96082 0.91229 0.79392 0.11603 0.08053 0.24168 1.17424 0.81414 0.74495 0.50874 0.94459 0.90756 0.82093 0.12992 0.06952 0.29650 1.17439 0.81403 0.75359 0.54204 0.92727 0.94650 0.74528 -0.04043 0.14013 0.24338 1.17445 0.81446 0.79399 0.10020 0.85389 0.87300 0.78731 0.15393 0.03869 0.14422 1.17428 0.81431 0.74868 0.67776 0.76463 0.92787 0.97425 0.10195 0.19281 0.18489 0.51562 0.24341 0.51092 0.18025 0.52043 0.23199 0.52106 0.25121 0.50352 0.20961 0.51655 0.25949 0.51655 0.25949 0.51685 0.23585 0.48794 0.16829 0.49920 0.20407 0.7252 -3.2490 -0.0003 3.3290 -51.1460 -64.0548 -74.8570 18.8437 -0.0077 0.0006 12.2066 -0.7022 -11.5044 18.8437 -0.0077 0.0006 1.7850 -6.4395 0.0044 -18.3613 -44.1503 -0.0348 0.0454 0.6179 0.0090 -0.0092 -2200.9148 -462.8209 -83.0059 189.8763 0.0420 49.6254 -0.0160 0.0042 -0.0053 -552.8393 -525.0583 -114.3416 0.0571 -0.0189 -14.7555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.691197 0.000000 4.789201 2.368753 0.000000 7.081545 2.324942 2.344480 0.000000 3.691469 3.004574 1.422914 3.718967 0.000000 2.374417 4.397352 2.418445 4.734433 1.416446 0.000000 1.406411 5.397725 3.724683 6.068036 2.453227 1.412492 0.000000 4.241392 2.918766 2.504112 4.440905 1.423190 2.458552 2.838896 0.000000 2.500156 5.367543 4.267907 6.548878 2.846797 2.456985 1.416556 2.472565 0.000000 3.754872 4.279748 3.763821 5.832208 2.434560 2.804415 2.429502 1.408137 1.413977 0.000000 6.138070 1.265838 1.404442 1.397903 2.540109 3.765724 4.982635 3.066917 5.285247 4.469451 0.000000 1.463486 7.839697 6.122822 8.449178 4.902821 3.714898 2.451619 5.147331 2.887370 4.299338 7.421605 0.000000 2.538177 4.929098 2.653685 4.741620 2.198912 1.096480 2.158459 3.463106 3.435736 3.900499 4.056087 3.998861 0.000000 5.331125 2.200200 2.752584 4.164355 2.178944 3.443240 3.929310 1.090459 3.464739 2.188622 2.775401 6.218791 4.363999 0.000000 2.798183 6.373471 5.361125 7.637309 3.939872 3.455733 2.196385 3.455179 1.093219 2.178874 6.359878 2.592762 4.344917 4.359638 0.000000 4.656891 4.709789 4.656805 6.543031 3.425086 3.900423 3.421618 2.160401 2.167814 1.096009 5.148442 4.959723 4.996482 2.509600 2.493199 0.000000 4.738852 3.245893 1.021672 2.460876 2.070530 2.512556 3.922575 3.377774 4.752394 4.505065 2.081717 6.162012 2.298161 3.753587 5.827604 5.479920 0.000000 2.133517 7.965359 6.412439 8.737586 5.135740 4.086285 2.775618 5.201156 2.872751 4.227221 7.648246 1.107637 4.500178 6.229607 2.384990 4.755172 6.544113 0.000000 2.133517 7.965376 6.412458 8.737631 5.135756 4.086295 2.775629 5.201176 2.872769 4.227240 7.648236 1.107637 4.500180 6.229624 2.385006 4.755191 6.544156 1.808491 0.000000 2.047778 8.711145 6.834265 9.112413 5.723593 4.421927 3.329618 6.126180 3.960605 5.364899 8.185761 1.099979 4.462751 7.210382 3.686441 6.055967 6.732245 1.804730 1.804730 0.000000 8.041682 2.514649 3.262002 1.016711 4.566982 5.677919 6.974380 5.093385 7.344698 6.501423 2.060468 9.384663 5.743543 4.626676 8.420342 7.102751 3.473591 9.640201 9.640271 10.081031 0.000000 7.003931 3.261007 2.578980 1.017644 3.999362 4.756117 6.153421 4.970911 6.836177 6.307247 2.147256 8.428213 4.527658 4.881394 7.928446 7.124032 2.266524 8.784821 8.784884 8.985222 1.752927 0.000000 2.5980980 0.4301291 0.3699240 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3938 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.29D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.814764406086 -569.748728038281 0.066036367806 -569.994750363578 -0.246022325297 -570.021644089812 -0.026893726234 -570.078841952763 -0.057197862951 -570.084423400278 -0.005581447515 -570.084794273178 -0.000370872900 -570.084838230782 -0.000043957603 -570.084841751068 -0.000003520286 -570.084896503348 -0.000054752280 -570.084896559606 -0.000000056258 -570.084896638395 -0.000000078789 -570.084896687415 -0.000000049019 -570.084896694157 -0.000000006743 -570.084896694652 -0.000000000495 -570.084896694657 -0.000000000005 -570.084896694659 -0.000000000002 -570.084896695 17 5.681498044888e+02 -2.667873587113e+03 8.617262176562e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85328038e-01 -1.27825190e+00 -1.00475738e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005477990 -0.035829644 0.000011876 -0.006455026 0.049078914 -0.000011039 -0.008979828 -0.013986715 0.000031155 -0.005285339 -0.016004116 0.000008790 -0.007965885 0.008422141 -0.000053291 0.001354656 -0.018597851 -0.000003188 -0.003630521 0.016823487 0.000003973 0.000414123 0.031365713 0.000031636 0.004878751 0.024413842 0.000015870 -0.001331710 -0.005404256 -0.000019057 0.002666424 -0.035317930 -0.000002831 0.019286205 -0.005608605 -0.000026106 0.001469830 -0.006413069 0.000004625 -0.010960582 -0.004515011 -0.000002896 0.007150735 -0.002282501 -0.000005497 -0.000122546 0.005715388 0.000004208 0.001560124 -0.003772326 0.000003355 0.000221415 0.008361944 0.003736981 0.000219506 0.008366732 -0.003734929 0.000631339 -0.006700017 0.000007822 0.001023488 0.006212480 -0.000001489 -0.001623149 -0.004328600 0.000000033 0.049078914 0.011651013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.098228758268 -570.098236328444 -0.000007570175 -570.098236014852 0.000000313591 -570.098236437265 -0.000000422413 -570.098236461585 -0.000000024320 -570.098236465123 -0.000000003538 -570.098236465727 -0.000000000604 -570.098236465767 -0.000000000040 -570.098236465768 -0.000000000001 -570.098236466 9 5.673937909075e+02 -2.646143084104e+03 8.513704579467e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 V V V V V V -18.789163 -18.728810 -14.039710 -14.022179 -10.034029 -9.961814 -9.953593 -9.948995 -9.902152 -9.900105 -9.897598 -9.887191 -0.964418 -0.959331 -0.865271 -0.824612 -0.763636 -0.683272 -0.675114 -0.629233 -0.586643 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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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85937 0.94456 0.90267 0.95451 1.15965 1.31561 0.14267 0.38406 0.48364 1.13250 0.85923 0.97136 0.85342 1.28481 1.02768 1.07513 0.44132 0.23434 0.40886 1.15909 0.83121 0.81905 0.73724 0.96044 0.97421 1.19842 0.12830 0.17112 0.49836 1.15908 0.83137 0.81958 0.72810 0.97100 0.96230 1.21771 0.23280 0.17205 0.56862 1.17442 0.81411 0.76826 0.29589 0.83338 0.92942 0.80006 -0.11451 -0.21793 0.20033 1.17425 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0.221066 0.221066 0.242209 0.346155 0.303913 0.00000 4.13018367e-01 -1.35647266e+00 3.54333602e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0498 -3.4478 0.0001 3.6041 -51.3043 -63.2529 -75.5037 18.7234 -0.0022 -0.0004 12.0493 0.1007 -12.1501 18.7234 -0.0022 -0.0004 14.1461 -11.5550 0.0394 -18.1144 -51.0121 0.0159 0.4808 -0.9191 0.0140 0.0018 -2263.8904 -494.6585 -84.2376 181.1092 -0.0041 43.5824 -0.0130 0.0954 -0.0169 -552.3410 -539.6344 -123.0022 -0.0213 0.0286 -17.6352 0 -570.0982365 5.54E-9 6.796E-5 8.9583937,0.0748931,-9.0332868,13.9203904,-0.0016411,-0.0003072 C01 [X(C8H10N2O2)] 0.4130184 -1.3564727 0.0000354 @ -0.000127909 -0.000109112 0.000000113 -0.000020639 0.000058234 -0.000021100 -0.000028228 0.000091623 -0.000013151 -0.000055216 -0.000031495 -0.000011663 0.000079351 -0.000083331 -0.000001844 -0.000053068 -0.000008232 0.000000372 0.000029114 0.000134908 0.000000542 -0.000104855 -0.000092969 -0.000001296 0.000094109 -0.000232318 -0.000000023 -0.000053197 0.000198172 0.000000127 0.000114183 0.000014598 0.000053383 0.000138984 0.000210458 0.000000010 -0.000008252 -0.000017015 -0.000000127 0.000004643 0.000047310 0.000000708 0.000020881 0.000058802 -0.000000014 0.000013270 -0.000014925 -0.000000033 -0.000009796 -0.000033814 -0.000002043 -0.000024249 -0.000052941 -0.000000383 -0.000024223 -0.000052884 0.000000368 0.000037846 -0.000039968 -0.000000048 -0.000006958 -0.000024937 -0.000001801 -0.000015791 -0.000020165 -0.000002096 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000101483 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17238.inp" -scrdir="/scratch/" chk=000101483-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 000101483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000069 0.001326 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.077584e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.2805946924 140 328 140 44 44 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.691197 0.000000 4.789201 2.368752 0.000000 7.081544 2.324941 2.344479 0.000000 3.691468 3.004574 1.422915 3.718967 0.000000 2.374417 4.397352 2.418445 4.734433 1.416445 0.000000 1.406411 5.397725 3.724684 6.068036 2.453227 1.412493 0.000000 4.241391 2.918766 2.504112 4.440905 1.423190 2.458551 2.838896 0.000000 2.500156 5.367544 4.267907 6.548878 2.846797 2.456986 1.416555 2.472566 0.000000 3.754872 4.279749 3.763822 5.832208 2.434560 2.804415 2.429502 1.408138 1.413978 0.000000 6.138069 1.265837 1.404442 1.397903 2.540109 3.765723 4.982635 3.066917 5.285247 4.469451 0.000000 1.463487 7.839697 6.122822 8.449179 4.902821 3.714899 2.451619 5.147331 2.887370 4.299338 7.421605 0.000000 2.538177 4.929098 2.653685 4.741620 2.198911 1.096479 2.158459 3.463106 3.435736 3.900499 4.056087 3.998862 0.000000 5.331125 2.200200 2.752584 4.164355 2.178945 3.443240 3.929310 1.090459 3.464739 2.188622 2.775401 6.218792 4.363999 0.000000 2.798183 6.373472 5.361126 7.637310 3.939872 3.455734 2.196385 3.455180 1.093219 2.178874 6.359878 2.592762 4.344917 4.359638 0.000000 4.656891 4.709790 4.656805 6.543031 3.425086 3.900424 3.421618 2.160401 2.167814 1.096009 5.148442 4.959724 4.996483 2.509600 2.493200 0.000000 4.738852 3.245893 1.021672 2.460877 2.070530 2.512555 3.922575 3.377774 4.752394 4.505066 2.081718 6.162012 2.298161 3.753587 5.827605 5.479920 0.000000 2.133517 7.965360 6.412440 8.737587 5.135740 4.086286 2.775618 5.201157 2.872751 4.227221 7.648246 1.107637 4.500178 6.229608 2.384990 4.755173 6.544114 0.000000 2.133517 7.965376 6.412458 8.737631 5.135756 4.086296 2.775629 5.201176 2.872769 4.227240 7.648236 1.107636 4.500180 6.229624 2.385006 4.755192 6.544156 1.808490 0.000000 2.047779 8.711146 6.834266 9.112414 5.723593 4.421928 3.329619 6.126180 3.960605 5.364899 8.185761 1.099979 4.462751 7.210383 3.686440 6.055968 6.732245 1.804730 1.804730 0.000000 8.041682 2.514648 3.262002 1.016712 4.566983 5.677919 6.974381 5.093385 7.344699 6.501423 2.060469 9.384663 5.743543 4.626675 8.420342 7.102751 3.473592 9.640202 9.640271 10.081031 0.000000 7.003930 3.261007 2.578980 1.017645 3.999362 4.756117 6.153422 4.970911 6.836177 6.307247 2.147257 8.428213 4.527658 4.881394 7.928446 7.124032 2.266524 8.784821 8.784885 8.985223 1.752927 0.000000 C8H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:12,10,8,9,6,5,7,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:22OO1NNC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s1s6;s5;s7;s8s9;s2s3s4;s1;s6;s8;s9;s10;s3;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5980985 0.4301291 0.3699240 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= 4278 NPrTT= 22018 LenC2= 3938 LenP2D= 13711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.29D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.838425989506 -569.722084515896 0.116341473610 -570.002597289634 -0.280512773739 -570.045960758678 -0.043363469043 -570.088763615836 -0.042802857158 -570.097643495040 -0.008879879204 -570.098083150866 -0.000439655826 -570.098126559532 -0.000043408667 -570.098131436486 -0.000004876954 -570.098238297251 -0.000106860765 -570.098237795314 0.000000501937 -570.098238578970 -0.000000783656 -570.098238583792 -0.000000004823 -570.098238599892 -0.000000016100 -570.098238600973 -0.000000001080 -570.098238601027 -0.000000000054 -570.098238601035 -0.000000000008 -570.098238601 17 5.673937916033e+02 -2.646143048217e+03 8.513704233200e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 3.21D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 7.45D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.84D-01 6.61D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.55D-04 2.44D-03. 46 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.09D-08 2.61D-05. 8 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 3.96D-12 3.43D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 8.60D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.101 -3.409 112.311 -0.008 -0.004 49.602 283.275 3.375 242.374 -0.014 -0.015 71.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT670S 2017-07-27T22:35:50.000+02:00 -18.78916 -18.72881 -14.03971 -14.02218 -10.03403 -9.96181 -9.95359 -9.94899 -9.90215 -9.90010 -9.89760 -9.88719 -0.96442 -0.95933 -0.86527 -0.82461 -0.76364 -0.68327 -0.67511 -0.62923 -0.58664 -0.55749 -0.52600 -0.50313 -0.49555 -0.46864 -0.43371 -0.42009 -0.41627 -0.41012 -0.38997 -0.37636 -0.36904 -0.35227 -0.33657 -0.32580 -0.32006 -0.29140 -0.27770 -0.25469 -0.22819 -0.21163 -0.19575 -0.18431 -0.03434 -0.02197 0.02165 0.02858 0.04521 0.07600 0.09374 0.10006 0.10870 0.11437 0.14180 0.15324 0.16160 0.16541 0.16998 0.18641 0.18940 0.19536 0.23127 0.23297 0.25700 0.26458 0.26753 0.27893 0.29554 0.30116 0.30465 0.30687 0.30865 0.33893 0.33949 0.34426 0.37394 0.38001 0.39450 0.40644 0.41010 0.42183 0.42226 0.42922 0.43503 0.44647 0.47833 0.48059 0.49910 0.50865 0.52849 0.55273 0.57433 0.60114 0.61427 0.63544 0.64834 0.66043 0.72180 0.77506 0.77900 0.79122 0.79424 0.79940 0.81659 0.85200 0.87183 0.91098 0.91818 0.93120 0.97657 1.00566 1.01667 1.04566 1.04575 1.05318 1.08201 1.09926 1.10613 1.17858 1.24522 1.28882 1.33118 1.35151 1.42388 1.48420 1.69400 1.78843 22.27282 22.38576 22.51416 22.54994 22.56834 22.65098 22.70100 22.78275 31.43851 31.50014 41.54924 41.56126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C H H H H H H H H H H -0.279064 -0.288643 -0.477422 -0.662604 0.516563 -0.589046 0.380315 -0.375803 -0.389941 -0.195288 0.264439 -0.535995 0.237227 0.307910 0.240260 0.220997 0.291708 0.221058 0.221058 0.242204 0.346155 0.303913 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 -0.279064 -0.288643 -0.185713 -0.012536 0.516563 -0.351819 0.380315 -0.067893 -0.149681 0.025708 0.264439 0.148325 0.00000 -3.85539204e-01 -1.36452108e+00 -3.34113263e-05 1.72100615e+02 -3.40910902e+00 1.12310650e+02 -8.13233955e-03 -4.24230082e-03 4.96017227e+01 -10.2620 -0.0010 -0.0007 -0.0006 5.7156 6.6213 47.2777 60.0542 100.5797 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2318 60.0437 100.5721 139.2501 202.3812 226.7878 237.5799 266.2383 290.8470 301.7852 360.7973 452.5601 454.5347 489.5434 530.4752 563.4460 580.0439 622.9506 665.3800 690.1714 711.3204 766.9726 778.9757 858.7951 861.7517 886.2466 971.3202 981.3373 988.8639 1033.1279 1042.4302 1091.1277 1113.2490 1153.0538 1164.4675 1196.1903 1272.4057 1288.7519 1320.5112 1394.1982 1420.3778 1439.3418 1466.9895 1475.6774 1485.7881 1525.8696 1593.1064 1610.1882 1629.3824 1661.5395 2958.7331 3045.2123 3123.2310 3133.8306 3136.6079 3169.9177 3202.2070 3531.9834 3544.1810 3698.8275 5.6912 3.3873 3.6364 4.6359 1.7022 2.4039 4.8582 1.6315 4.5000 1.5626 4.3273 5.4093 2.9344 1.1363 4.2325 4.1569 1.4136 2.8358 6.1825 2.0279 9.5057 6.6138 1.3716 4.2543 1.7690 1.3952 5.6966 1.2959 6.3574 2.1067 2.3068 1.5890 1.2594 1.4274 1.3631 1.4429 1.6671 3.7109 1.6951 7.5684 2.8715 1.2318 1.0499 1.0611 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