Gaussian 09 GINC-KIMIK2124 CBGUSER 000036911 EM64L-G09RevD.01 4-May-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:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29693.inp" -scrdir="/scratch/" chk=000036911.chk nprocshared=8 mem=31GB #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 000036911 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 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 12 3 3 7 10 21 22 7 8 11 7 9 12 10 13 10 14 15 16 17 18 19 20 1.2518 1.252 1.4247 1.4106 1.0114 1.0113 1.3948 1.395 1.4951 1.3948 1.3949 1.4951 1.3948 1.0877 1.3949 1.0878 1.0951 1.0952 1.0983 1.0952 1.0951 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 1 1 2 10 10 21 7 7 8 7 7 9 3 3 5 5 5 10 6 6 10 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 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 11 11 11 12 12 12 12 12 12 2 7 7 21 22 22 8 11 11 9 12 12 5 6 6 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 122.9168 118.5447 118.5385 120.0365 120.0348 119.9281 120.0033 121.4361 118.5607 120.0001 121.4388 118.561 119.991 120.0082 120.0007 119.996 120.3902 119.6138 120.0007 120.3915 119.6079 120.0083 119.9925 119.9992 112.201 112.205 110.0337 112.8519 104.4701 104.4703 112.1976 112.2027 110.0456 112.8508 104.4658 104.4704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 21 21 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 13 13 6 6 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 5 6 5 6 8 9 8 9 3 6 3 6 10 13 10 13 15 16 17 15 16 17 3 5 3 5 10 14 10 14 18 19 20 18 19 20 4 9 4 9 4 8 4 8 -0.0074 -179.9935 179.9641 -0.022 0.1753 -179.8858 179.8768 -0.1843 -179.9813 0.0047 0.0282 -179.9857 -0.0095 179.9851 179.9813 -0.0241 -64.1678 64.1217 179.9783 115.8416 -115.8689 -0.0123 179.9861 0.0 0.0273 -179.9588 0.0 -179.9783 179.96 -0.0183 -64.1567 64.1265 179.9893 115.8839 -115.8329 0.0299 179.9485 0.0095 -0.0462 -179.9851 -179.9437 -0.0047 0.0348 179.9737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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= 4077 LenP2D= 14423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.95D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.00831 0.01365 0.01551 0.01552 0.01583 0.01638 0.01910 0.01974 0.02156 0.02156 0.02156 0.02156 0.02157 0.05248 0.07232 0.07286 0.07287 0.09798 0.15137 0.15460 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16021 0.16038 0.22959 0.23466 0.24559 0.25000 0.25000 0.25000 0.26311 0.26970 0.32888 0.33245 0.33848 0.34025 0.34215 0.34224 0.34232 0.34284 0.35069 0.35088 0.37723 0.39933 0.43159 0.43622 0.45714 0.45743 0.45760 0.46476 0.46532 0.52520 0.60202 0.75750 0.82561 RFO step: Lambda=-3.63221650D-06. 1 2 3 0.00145416 0.00000120 0.00000000 0.00000443 0.00000432 0.00000432 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 A35 A36 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 2.45526 2.45529 2.77926 2.61967 1.92081 1.92081 2.72595 2.65856 2.87215 2.72567 2.65851 2.87212 2.68595 2.07169 2.68594 2.07169 2.08380 2.08380 2.08603 2.08383 2.08383 2.08599 2.11311 2.08547 2.08461 2.11084 2.11085 2.06149 2.06261 2.19246 2.02812 2.06282 2.19170 2.02866 2.08778 2.08614 2.10926 2.13332 2.06962 2.08024 2.13318 2.06970 2.08031 2.10901 2.10899 2.06519 1.95225 1.95225 1.91286 1.83863 1.90290 1.90291 1.95214 1.95213 1.91306 1.83858 1.90294 1.90294 -0.00001 -3.14158 3.14122 -0.00034 0.00015 -3.14146 3.14147 -0.00015 -3.14155 0.00002 0.00004 -3.14158 0.00000 3.14159 -3.14159 0.00000 -1.02895 1.02899 -3.14157 2.11263 -2.11261 0.00002 3.14155 -0.00001 -0.00006 3.14156 -0.00001 3.14159 -3.14158 0.00001 -1.02876 1.02897 -3.14149 2.11282 -2.11264 0.00008 3.14155 -0.00002 -0.00004 3.14158 -3.14154 0.00003 0.00005 -3.14157 0.00015 0.00010 -0.00041 0.00000 0.00001 0.00001 -0.00009 0.00005 0.00001 0.00035 0.00011 0.00004 0.00010 -0.00001 0.00011 -0.00001 0.00005 0.00005 0.00008 0.00001 0.00001 0.00013 0.00006 -0.00041 0.00035 -0.00001 -0.00001 0.00002 0.00014 -0.00044 0.00030 -0.00007 0.00025 -0.00018 -0.00071 0.00075 -0.00005 -0.00008 0.00004 0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00010 0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 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 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00141 -0.00023 0.00001 0.00001 -0.00002 -0.00008 0.00010 0.00014 -0.00006 0.00012 0.00020 0.00009 0.00021 0.00008 -0.00003 -0.00003 0.00025 -0.00005 -0.00005 0.00027 -0.00035 -0.00011 0.00038 -0.00003 -0.00004 0.00007 -0.00011 -0.00031 0.00041 -0.00023 0.00013 0.00010 -0.00060 0.00035 0.00025 0.00006 -0.00015 0.00010 0.00014 -0.00020 0.00006 0.00005 0.00006 -0.00011 -0.00034 -0.00034 -0.00029 0.00010 0.00046 0.00047 -0.00027 -0.00028 -0.00040 0.00013 0.00044 0.00044 0.00017 0.00018 -0.00016 -0.00016 0.00010 0.00009 -0.00010 -0.00011 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00018 -0.00001 0.00015 -0.00018 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00009 -0.00011 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00008 -0.00207 0.00033 0.00001 0.00001 0.00019 0.00028 0.00008 0.00051 0.00033 0.00012 0.00001 -0.00013 0.00002 -0.00013 0.00011 0.00012 0.00014 0.00008 0.00008 0.00019 0.00067 -0.00083 0.00017 -0.00010 -0.00011 0.00021 0.00050 -0.00068 0.00018 0.00024 0.00022 -0.00046 -0.00070 0.00122 -0.00052 -0.00036 0.00028 0.00009 -0.00019 0.00018 0.00001 -0.00018 -0.00016 0.00033 0.00038 0.00038 0.00068 0.00056 -0.00105 -0.00105 0.00052 0.00052 0.00045 0.00062 -0.00110 -0.00109 -0.00049 -0.00051 0.00041 0.00039 -0.00015 -0.00012 0.00013 0.00015 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00057 0.00064 0.00003 -0.00058 0.00063 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 0.00076 0.00003 -0.00072 0.00076 0.00003 0.00004 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 0.00002 -0.00066 0.00010 0.00002 0.00002 0.00017 0.00020 0.00018 0.00066 0.00027 0.00024 0.00021 -0.00004 0.00023 -0.00005 0.00008 0.00008 0.00039 0.00003 0.00002 0.00046 0.00034 -0.00092 0.00057 -0.00014 -0.00015 0.00028 0.00039 -0.00099 0.00060 0.00001 0.00035 -0.00036 -0.00130 0.00157 -0.00027 -0.00031 0.00012 0.00018 -0.00005 -0.00002 0.00007 -0.00013 -0.00010 0.00023 0.00004 0.00004 0.00039 0.00066 -0.00058 -0.00059 0.00024 0.00024 0.00005 0.00075 -0.00066 -0.00065 -0.00032 -0.00034 0.00025 0.00023 -0.00005 -0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00042 0.00046 0.00002 -0.00043 0.00046 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00061 0.00066 0.00003 -0.00062 0.00065 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 2.45531 2.45530 2.77860 2.61977 1.92083 1.92083 2.72612 2.65876 2.87233 2.72633 2.65879 2.87236 2.68616 2.07164 2.68617 2.07164 2.08388 2.08388 2.08642 2.08386 2.08386 2.08645 2.11345 2.08455 2.08518 2.11071 2.11070 2.06177 2.06300 2.19148 2.02871 2.06283 2.19205 2.02830 2.08648 2.08771 2.10899 2.13301 2.06975 2.08043 2.13312 2.06969 2.08038 2.10888 2.10889 2.06541 1.95229 1.95229 1.91325 1.83929 1.90231 1.90232 1.95238 1.95237 1.91310 1.83933 1.90229 1.90229 -0.00033 3.14127 3.14147 -0.00011 0.00010 -3.14150 3.14150 -0.00010 -3.14156 0.00003 0.00002 -3.14158 -0.00001 3.14158 3.14159 0.00000 -1.02938 1.02945 -3.14155 2.11220 -2.11215 0.00003 3.14157 -0.00001 -0.00005 3.14155 -0.00002 3.14158 -3.14158 0.00001 -1.02937 1.02963 -3.14146 2.11220 -2.11199 0.00010 3.14157 -0.00001 -0.00002 3.14158 -3.14156 0.00003 0.00003 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000147 0.006762 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.942189e-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 R20 R21 R22 1 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 12 3 3 7 10 21 22 7 8 11 7 9 12 10 13 10 14 15 16 17 18 19 20 1.2993 1.2993 1.4707 1.3863 1.0164 1.0164 1.4425 1.4068 1.5199 1.4424 1.4068 1.5199 1.4213 1.0963 1.4213 1.0963 1.1027 1.1027 1.1039 1.1027 1.1027 1.1039 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A35 A36 1 1 2 10 10 21 7 7 8 7 7 9 3 3 5 5 5 10 6 6 10 4 4 8 5 5 5 15 15 16 6 6 6 18 18 19 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 11 11 11 12 12 12 12 12 12 2 7 7 21 22 22 8 11 11 9 12 12 5 6 6 10 13 13 10 14 14 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 121.0724 119.4884 119.4392 120.9425 120.9428 118.1147 118.1786 125.6189 116.2025 118.191 125.5751 116.2339 119.6211 119.527 120.8519 122.2302 118.5807 119.1892 122.222 118.5851 119.1929 120.8373 120.8363 118.3264 111.8557 111.8557 109.5988 105.3459 109.0279 109.0285 111.8492 111.849 109.61 105.343 109.0306 109.0305 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0008|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1 1 2 2 21 21 22 22 8 8 11 11 7 7 11 11 7 7 7 8 8 8 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 13 13 6 6 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 5 6 5 6 8 9 8 9 3 6 3 6 10 13 10 13 15 16 17 15 16 17 3 5 3 5 10 14 10 14 18 19 20 18 19 20 4 9 4 9 4 8 4 -0.0006 180.001 179.9788 -0.0196 0.0087 -179.9927 179.993 -0.0084 -179.9973 0.0011 0.0023 -179.9992 -0.0001 179.9997 180.0002 0.0 -58.9546 58.9567 -179.9986 121.045 -121.0437 0.0011 179.9976 -0.0008 -0.0034 179.9981 -0.0005 179.9996 -179.9995 0.0005 -58.9433 58.9554 -179.9941 121.0556 -121.0456 0.0049 179.9975 -0.0011 -0.0022 179.9991 -179.9972 0.0015 0.0027 -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 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199500 0.000000 1.251824 1.251960 0.000000 6.319600 6.319750 5.625100 0.000000 2.722251 3.567207 2.441702 3.705468 0.000000 3.567284 2.722551 2.441925 3.705377 2.415900 0.000000 2.302451 2.302491 1.424700 4.200400 1.394809 1.394822 0.000000 4.116528 4.718185 3.718709 2.429681 1.395000 2.789804 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-0.00132 0.32274 0.30983 0.00028 0.05432 0.34910 0.12506 0.08475 0.15937 -0.06443 0.00101 0.01638 -0.25154 -0.00360 -0.63713 -0.00079 -0.12691 -0.06181 -0.00033 0.13392 -0.00457 0.47937 -0.10936 -0.00096 -0.27089 -0.09020 -0.01262 0.18075 -1.12473 0.04870 -0.02623 0.05555 -1.65568 -0.00081 -1.71909 0.67508 -1.11424 0.21237 0.94803 -0.02126 -0.25970 0.14262 -0.37139 -0.98408 0.05960 0.12756 -0.00198 0.00543 -0.11956 -0.57977 0.33993 0.16149 -0.00055 0.38853 -0.34820 -0.02510 0.47232 0.01508 -0.09203 -0.01214 0.05159 0.00249 0.00175 0.00590 0.02070 0.00694 0.01838 -0.01422 -0.02082 -0.00815 0.01499 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 1.13263 0.85892 0.98046 0.92361 1.27051 1.01176 1.05672 0.38895 0.20188 0.38157 1.13263 0.85892 0.98047 0.92364 1.27049 1.01169 1.05671 0.38901 0.20196 0.38161 1.15952 0.83050 0.89552 0.58769 1.02655 0.96068 0.98609 0.19685 0.01287 0.30948 1.15904 0.83140 0.81227 0.76103 0.94626 0.98606 1.21657 0.19967 0.22835 0.56645 1.17437 0.81385 0.76495 0.33638 0.93684 0.92527 0.73540 -0.10947 -0.19236 0.18139 1.17437 0.81385 0.76496 0.33623 0.93687 0.92528 0.73544 -0.10963 -0.19234 0.18137 1.17416 0.81382 0.75247 0.36773 0.79452 0.96255 0.90219 0.01604 -0.00861 0.22459 1.17424 0.81404 0.74180 0.55930 0.92035 0.91997 0.83039 0.24579 0.20985 0.26534 1.17424 0.81404 0.74179 0.55943 0.92037 0.91988 0.83037 0.24574 0.20983 0.26534 1.17444 0.81397 0.77572 0.27708 0.83105 0.97531 0.76137 -0.07157 -0.35281 0.17458 1.17416 0.81422 0.72694 0.71069 0.93940 0.86767 0.94034 0.19757 0.17268 0.25711 1.17416 0.81422 0.72694 0.71067 0.93941 0.86768 0.94034 0.19760 0.17264 0.25711 0.51810 0.23729 0.51804 0.23744 0.50908 0.23783 0.50906 0.23788 0.51917 0.27413 0.50906 0.23788 0.50907 0.23785 0.51916 0.27413 0.49655 0.18973 0.49660 0.18969 -7.3003 0.0006 -0.0072 7.3003 -67.8041 -64.6237 -71.7883 0.0019 0.0253 0.0011 0.2679 3.4484 -3.7163 0.0019 0.0253 0.0011 -118.8562 -0.0022 0.0029 -16.7341 0.0107 -0.1338 15.7874 0.0001 0.0009 -0.0040 -1360.2282 -946.0881 -84.7489 -0.0048 0.4505 -0.0049 0.0124 0.0049 0.0018 -394.5616 -290.3979 -175.6812 0.0252 -0.0025 -0.0004 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:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262471 0.000000 1.299268 1.299282 0.000000 6.444127 6.441992 5.703895 0.000000 2.825939 3.695403 2.518142 3.738110 0.000000 3.694822 2.822868 2.516813 3.738012 2.509029 0.000000 2.394232 2.393648 1.470721 4.233175 1.442510 1.442365 0.000000 4.230569 4.837853 3.791274 2.441716 1.406849 2.846529 2.444730 0.000000 4.838372 4.227580 3.790470 2.441700 2.846716 1.406825 2.444743 2.440812 0.000000 5.085108 5.083200 4.317626 1.386269 2.476350 2.476227 2.846906 1.421342 1.421337 0.000000 2.653540 4.354043 3.054896 4.923064 1.519875 3.940587 2.635255 2.485458 4.363117 3.824556 0.000000 4.350870 2.647656 3.051704 4.923478 3.940283 1.519859 2.634595 4.362968 2.485846 3.824770 5.267787 0.000000 4.889386 5.805789 4.671989 2.676779 2.157950 3.942802 3.437581 1.096290 3.434430 2.177595 2.633115 5.458713 0.000000 5.805786 4.885614 4.670792 2.676819 3.942990 2.157978 3.437573 3.434457 1.096291 2.177631 5.458856 2.633845 4.340174 0.000000 2.421808 4.297514 3.054908 5.627308 2.184902 4.330189 2.976614 3.237860 4.907233 4.500165 1.102701 5.527829 3.415543 5.986970 0.000000 2.421904 4.297732 3.054963 5.627314 2.184900 4.330190 2.976626 3.237851 4.907225 4.500159 1.102698 5.527823 3.415529 5.986957 1.753706 0.000000 3.745904 5.425766 4.130261 4.792212 2.157341 4.663530 3.514215 2.521164 4.794412 3.942376 1.103881 6.091620 2.186568 5.861071 1.796724 1.796729 0.000000 4.293269 2.415707 3.051128 5.627655 4.329492 2.184819 2.975637 4.906797 3.238192 4.500236 5.527426 1.102716 5.986510 3.416339 5.839016 5.569448 6.416454 0.000000 4.293381 2.415520 3.051234 5.627566 4.329550 2.184817 2.975708 4.906805 3.238131 4.500190 5.527517 1.102717 5.986521 3.416238 5.569549 5.839132 6.416522 1.753699 0.000000 5.423010 3.739795 4.127301 4.793353 4.663706 2.157454 3.513863 4.794862 2.521997 3.943212 6.091968 1.103859 5.861580 2.187853 6.417139 6.417101 6.813379 1.796749 1.796749 0.000000 6.871889 7.151020 6.287442 1.016447 4.061996 4.568778 4.835055 2.660424 3.366527 2.098554 5.002408 5.849264 2.460225 3.690581 5.733373 5.733346 4.645610 6.525877 6.525829 5.785667 0.000000 7.152645 6.869133 6.287090 1.016447 4.568899 4.061944 4.835056 3.366543 2.660408 2.098558 5.848931 5.003020 3.690541 2.460267 6.525686 6.525663 5.784573 5.733982 5.733897 4.646959 1.743577 0.000000 1.4450556 0.7673771 0.5043147 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= 138 138 138 138 138 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 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= 4064 LenP2D= 14291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.13D-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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.631337537884 -569.765300740762 -0.133963202878 -569.956964061221 -0.191663320459 -569.975823018287 -0.018858957066 -569.990891997614 -0.015068979327 -569.992878723573 -0.001986725959 -569.993117741259 -0.000239017686 -569.993143709794 -0.000025968535 -569.993163192468 -0.000019482674 -569.993257317989 -0.000094125521 -569.993257460573 -0.000000142584 -569.993257523205 -0.000000062633 -569.993257623303 -0.000000100098 -569.993257637243 -0.000000013940 -569.993257641835 -0.000000004592 -569.993257642140 -0.000000000305 -569.993257642165 -0.000000000025 -569.993257642153 0.000000000012 -569.993257642 18 5.682883970574e+02 -2.741389710070e+03 8.981653972771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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. -2.87214107e+00 2.22932437e-04 -2.82697413e-03 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 0.037691488 0.042676013 -0.000009300 0.037607478 -0.042583695 -0.000004124 -0.022768201 -0.000146290 0.000039186 0.020977097 0.000094363 -0.000084048 -0.003379775 0.027133534 -0.000030393 -0.003336518 -0.027120493 0.000052759 -0.009883673 0.000029017 -0.000025128 0.006222995 0.009439792 -0.000021588 0.006068935 -0.009453002 -0.000027560 -0.045255743 -0.000090531 0.000114204 -0.017418892 0.024394499 -0.000015614 -0.017360627 -0.024401369 -0.000057673 -0.000509587 0.005369537 -0.000001540 -0.000458247 -0.005281171 -0.000002644 0.009872126 -0.000867312 -0.002536199 0.009846754 -0.000877740 0.002566734 -0.009898465 0.002964445 -0.000001232 0.009863606 0.000871154 0.002567419 0.009866852 0.000877514 -0.002543616 -0.009906534 -0.002950133 0.000001481 -0.003897670 0.002253932 0.000010164 -0.003943403 -0.002332064 0.000008712 0.045255743 0.014484983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.015352252802 -570.015434424702 -0.000082171900 -570.015412450486 0.000021974216 -570.015441809497 -0.000029359011 -570.015441698512 0.000000110985 -570.015441807940 -0.000000109429 -570.015442707229 -0.000000899289 -570.015442738826 -0.000000031597 -570.015442738994 -0.000000000168 -570.015442739046 -0.000000000052 -570.015442739063 -0.000000000017 -570.015442739 11 5.673477962066e+02 -2.707452949500e+03 8.818302265518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194279. IVT= 79354 IEndB= 79354 NGot= 4160749568 MDV= 4111956830 LenX= 4111956830 LenY= 4111936789 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 -18.768531 -18.768485 -14.185597 -14.037022 -9.976280 -9.957534 -9.942646 -9.942579 -9.915440 -9.915409 -9.890903 -9.890792 -1.079117 -0.919655 -0.869613 -0.797928 -0.725561 -0.717864 -0.663613 -0.626725 -0.603432 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0.232322 0.232381 0.254536 0.254535 0.204890 0.254556 0.254580 0.204771 0.317952 0.317965 0.00000 -3.18494383e+00 2.28005508e-03 -6.20005610e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0953 0.0058 -0.0016 8.0953 -67.4328 -63.7241 -72.8556 0.0029 0.0002 0.0005 0.5713 4.2801 -4.8514 0.0029 0.0002 0.0005 -136.8674 0.1207 0.0065 -18.2014 0.0339 -0.0250 13.6654 0.0183 -0.0016 0.0037 -1400.0737 -998.2324 -86.0455 0.2388 -0.0500 0.2758 0.0247 -0.0852 0.0258 -412.9167 -299.5089 -189.6789 0.0139 -0.0246 0.0792 0 -570.0154427 6.101E-9 1.202E-4 0.4247587,3.1821578,-3.6069165,0.0021577,0.0001278,0.0003369 C01 [X(C8H10N2O2)] -3.1849438 0.0022801 -0.00062 @ -0.000091440 0.000228653 -0.000017143 0.000149872 -0.000030513 -0.000015710 -0.000465829 0.000054952 0.000045061 -0.000014276 0.000007175 -0.000004718 -0.000076001 0.000028261 -0.000002669 -0.000118060 -0.000098155 -0.000001930 0.000665015 0.000036387 -0.000008408 -0.000071179 0.000110292 0.000000374 -0.000081724 -0.000133792 0.000000180 -0.000036115 -0.000024863 0.000002154 0.000191139 -0.000205039 0.000001511 0.000033667 0.000095234 0.000001055 0.000008607 -0.000005309 0.000000448 0.000012256 0.000004018 0.000000424 0.000005883 0.000010035 0.000050488 0.000006438 0.000010615 -0.000051349 -0.000006187 0.000101540 -0.000000533 -0.000029572 -0.000041490 -0.000024051 -0.000031229 -0.000040713 0.000023165 -0.000070429 -0.000106806 -0.000000957 0.000008448 0.000020650 0.000001306 0.000010715 -0.000021130 0.000001300 156.09779999999995 AuxInfo=1/0/N:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036911 EM64L-G09RevD.01 4-May-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:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30531.inp" -scrdir="/scratch/" chk=000036911-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 000036911 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| 0.000665 0.000120 0.004003 0.001072 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.785106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.2595037339 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:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262470 0.000000 1.299267 1.299282 0.000000 6.444126 6.441992 5.703895 0.000000 2.825939 3.695403 2.518141 3.738110 0.000000 3.694822 2.822868 2.516813 3.738012 2.509029 0.000000 2.394232 2.393648 1.470721 4.233175 1.442510 1.442365 0.000000 4.230570 4.837853 3.791274 2.441716 1.406849 2.846529 2.444730 0.000000 4.838372 4.227580 3.790471 2.441700 2.846716 1.406825 2.444743 2.440812 0.000000 5.085107 5.083200 4.317626 1.386269 2.476350 2.476227 2.846906 1.421342 1.421337 0.000000 2.653540 4.354042 3.054896 4.923064 1.519875 3.940586 2.635254 2.485458 4.363117 3.824555 0.000000 4.350870 2.647656 3.051704 4.923478 3.940283 1.519859 2.634595 4.362968 2.485846 3.824770 5.267787 0.000000 4.889386 5.805788 4.671989 2.676779 2.157950 3.942802 3.437581 1.096289 3.434430 2.177594 2.633115 5.458712 0.000000 5.805785 4.885613 4.670792 2.676820 3.942990 2.157978 3.437573 3.434457 1.096290 2.177632 5.458856 2.633844 4.340174 0.000000 2.421808 4.297514 3.054907 5.627308 2.184902 4.330190 2.976614 3.237861 4.907234 4.500165 1.102701 5.527829 3.415544 5.986970 0.000000 2.421904 4.297732 3.054963 5.627313 2.184900 4.330190 2.976626 3.237851 4.907226 4.500159 1.102698 5.527823 3.415529 5.986957 1.753706 0.000000 3.745904 5.425766 4.130261 4.792212 2.157342 4.663530 3.514215 2.521164 4.794412 3.942376 1.103881 6.091620 2.186568 5.861072 1.796725 1.796730 0.000000 4.293269 2.415707 3.051128 5.627654 4.329491 2.184819 2.975637 4.906796 3.238192 4.500236 5.527426 1.102716 5.986510 3.416339 5.839016 5.569448 6.416454 0.000000 4.293380 2.415519 3.051234 5.627566 4.329550 2.184817 2.975708 4.906805 3.238131 4.500191 5.527516 1.102718 5.986521 3.416237 5.569549 5.839133 6.416522 1.753699 0.000000 5.423010 3.739795 4.127301 4.793353 4.663706 2.157454 3.513864 4.794862 2.521997 3.943213 6.091968 1.103859 5.861580 2.187853 6.417139 6.417101 6.813379 1.796750 1.796749 0.000000 6.871889 7.151020 6.287441 1.016446 4.061996 4.568778 4.835054 2.660424 3.366526 2.098553 5.002407 5.849263 2.460224 3.690581 5.733373 5.733346 4.645610 6.525876 6.525828 5.785666 0.000000 7.152644 6.869132 6.287090 1.016447 4.568899 4.061943 4.835055 3.366543 2.660407 2.098557 5.848931 5.003019 3.690541 2.460267 6.525686 6.525663 5.784573 5.733982 5.733896 4.646959 1.743577 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:11,12,8,9,5,6,10,7,4,3,1,2/E:(1,2)(3,4)(5,6)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:22O1O1NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;s1s2;;;;s3s5s6;s5;s6;s4s8s9;s5;s6;s8;s9;s11;s11;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4450557 0.7673771 0.5043147 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= 4064 LenP2D= 14291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.13D-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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -569.645765404114 -569.776789976481 -0.131024572367 -569.960408299632 -0.183618323151 -569.723760696559 0.236647603073 -569.995521670538 -0.271760973979 -570.013695919045 -0.018174248507 -570.014970788329 -0.001274869284 -570.015291274780 -0.000320486451 -570.015370246467 -0.000078971687 -570.015371735283 -0.000001488816 -570.015442471212 -0.000070735928 -570.015442628076 -0.000000156864 -570.015442650866 -0.000000022791 -570.015442665319 -0.000000014452 -570.015442743713 -0.000000078395 -570.015442747464 -0.000000003751 -570.015442747795 -0.000000000331 -570.015442747816 -0.000000000021 -570.015442747824 -0.000000000008 -570.015442748 19 5.673477982250e+02 -2.707452991603e+03 8.818302468960e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194511. IVT= 79586 IEndB= 79586 NGot= 4160749568 MDV= 4111956598 LenX= 4111956598 LenY= 4111936557 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= 4160749204 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= 8.54D+02 2.63D+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= 5.76D+02 8.53D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.42D+00 2.47D-01. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.35D-03 7.13D-03. 48 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 3.31D-07 9.12D-05. 9 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 8.76D-11 1.27D-06. 1 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.23D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.312 0.027 131.102 0.013 -0.006 52.813 447.664 0.114 292.551 0.039 -0.025 80.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.700S Thu May 4 19:17:15 2017 -18.76853 -18.76849 -14.18560 -14.03702 -9.97628 -9.95753 -9.94265 -9.94258 -9.91544 -9.91541 -9.89090 -9.89079 -1.07912 -0.91965 -0.86961 -0.79793 -0.72556 -0.71786 -0.66361 -0.62672 -0.60343 -0.54718 -0.54068 -0.49813 -0.47595 -0.46584 -0.44407 -0.43052 -0.41216 -0.39550 -0.37787 -0.37239 -0.36986 -0.36450 -0.34503 -0.33619 -0.33047 -0.31959 -0.28077 -0.24045 -0.22973 -0.22951 -0.20552 -0.20116 -0.10823 -0.04754 -0.02556 0.03498 0.07668 0.08153 0.08767 0.09719 0.11023 0.11567 0.13312 0.14151 0.15861 0.16312 0.17082 0.17576 0.18351 0.19743 0.20194 0.21741 0.24059 0.24231 0.25290 0.25371 0.25911 0.29103 0.29632 0.30218 0.32969 0.33530 0.33653 0.33929 0.36243 0.36957 0.38357 0.38823 0.39143 0.39755 0.42439 0.43315 0.43519 0.43733 0.44734 0.50024 0.51374 0.52544 0.55487 0.58282 0.59118 0.59976 0.62620 0.63443 0.65039 0.69842 0.70627 0.70936 0.74192 0.76254 0.77046 0.83246 0.87558 0.88179 0.89349 0.90973 0.94465 0.96184 0.97167 0.99108 1.03173 1.08686 1.09626 1.10054 1.11348 1.14425 1.14940 1.21751 1.28886 1.29105 1.32840 1.37293 1.39663 1.47243 1.62385 1.77887 22.27216 22.53473 22.57920 22.63613 22.64567 22.65984 22.70244 22.77432 31.37012 31.46824 41.48862 41.58697 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 -0.230936 -0.230925 0.023667 -0.690586 0.436118 0.435537 0.020463 -0.650451 -0.650600 0.585145 -0.788006 -0.787915 0.232323 0.232381 0.254536 0.254535 0.204890 0.254556 0.254579 0.204771 0.317952 0.317966 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 -0.230936 -0.230925 0.023667 -0.054669 0.436118 0.435537 0.020463 -0.418128 -0.418219 0.585145 -0.074044 -0.074009 0.00000 -3.18494098e+00 -1.27787797e-04 -6.19711604e-04 1.77312221e+02 2.65143430e-02 1.31102182e+02 1.28495370e-02 -5.76693628e-03 5.28131006e+01 -68.0128 -13.5285 -9.5018 -0.0008 -0.0007 -0.0005 8.3368 65.0855 181.5610 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 -68.0083 65.0697 181.5608 203.9443 253.8122 271.5448 278.1934 299.4018 331.4226 342.5386 362.3444 398.7368 419.5661 447.9023 519.1513 530.4365 556.4563 589.6183 591.1606 610.1559 673.4673 719.2275 773.8258 851.8489 869.2356 949.1306 978.2922 1037.0316 1039.9905 1041.4679 1048.0197 1065.3471 1085.7516 1200.2615 1211.7181 1253.9227 1338.2182 1355.6107 1379.3547 1403.8285 1404.8692 1435.8298 1452.9478 1453.1109 1461.0628 1484.3059 1489.6138 1572.1522 1630.2187 1648.8331 2995.1672 2995.7713 3088.8254 3089.1717 3090.8598 3091.9333 3126.2535 3130.2576 3557.4926 3696.8236 7.7682 4.1998 3.3288 2.7463 5.4949 1.0540 1.0764 4.9384 3.3291 8.4573 2.8654 5.9233 1.0374 1.2475 4.8924 2.9247 4.8479 4.5402 3.4201 6.3295 3.4033 4.4119 9.3920 1.3070 1.8049 2.8964 2.4502 2.0036 1.5576 1.5446 1.7917 1.3827 6.6732 7.9996 1.8196 1.6858 4.7165 3.4760 4.0212 1.1965 1.3612 1.8797 1.0466 1.0467 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