Gaussian 09 GINC-KIMIK2080 CBGUSER 000288553 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32160.inp" -scrdir="/scratch/" chk=000288553.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 000288553 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 11 15 11 4 5 8 7 6 16 17 7 18 19 11 9 10 12 20 13 21 14 22 14 23 24 25 26 27 1.3895 1.4518 1.2066 1.3479 1.5139 1.427 1.3243 1.5444 1.1072 1.1073 1.5222 1.1049 1.1048 1.4653 1.4081 1.4109 1.3977 1.0854 1.393 1.092 1.3965 1.0902 1.4007 1.0906 1.0874 1.0948 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 4 4 5 3 3 3 3 6 6 16 5 5 5 7 7 18 4 4 6 3 3 9 8 8 12 8 8 13 1 1 2 9 9 14 10 10 14 12 12 13 1 1 1 25 25 26 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 8 8 7 6 16 17 16 17 17 7 18 19 18 19 19 6 11 11 9 10 10 12 20 20 13 21 21 2 7 7 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 115.8827 112.6869 122.3315 124.9816 109.7809 102.3147 110.1153 110.1097 112.6879 112.685 108.785 102.0849 112.9913 112.9953 111.0368 111.0447 106.7608 113.1326 123.5327 123.3347 119.1715 120.3091 120.5194 119.0627 121.5387 119.3986 119.2349 120.3531 120.4121 121.1493 108.0714 130.7793 120.7955 119.3011 119.9034 120.6808 119.4831 119.8361 119.7067 120.2406 120.0527 109.635 109.6341 102.5527 110.5967 112.0582 112.0581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 15 15 11 11 11 5 8 4 4 4 8 8 8 4 4 5 5 3 3 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 4 4 6 6 3 3 10 10 3 3 9 9 8 8 20 20 8 8 21 21 9 9 22 22 10 10 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 15 15 15 4 4 5 5 5 5 5 5 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 25 26 27 7 7 6 16 17 6 16 17 9 10 9 10 6 11 7 18 19 7 18 19 7 18 19 4 11 4 11 4 11 1 2 1 2 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 24 -0.0006 -179.9997 60.7873 -60.8031 179.9924 0.0058 -179.9914 -0.0138 -120.0399 120.0064 179.9833 59.9572 -59.9965 179.9933 -0.0073 -0.0036 179.9959 0.0053 -179.9933 0.0149 -119.301 119.3422 118.2309 -1.085 -122.4418 -118.1932 122.4909 1.1341 -0.0135 179.9851 120.6712 -59.3301 -120.7067 59.2919 -179.9999 0.0011 0.0016 -179.9974 179.9997 -0.0003 0.0003 -179.9997 -179.9995 0.0008 -0.0001 -179.9998 -0.0002 179.9997 179.9998 -0.0003 -0.0003 179.9996 179.9994 -0.0008 -0.0002 179.9994 179.9999 -0.0005 0.0004 -179.9992 -179.9994 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5842 LenP2D= 19615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.97D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00815 0.01006 0.01031 0.01224 0.01334 0.01364 0.01410 0.01779 0.01831 0.01983 0.02045 0.02066 0.02099 0.02106 0.02121 0.02128 0.02141 0.03983 0.04385 0.05369 0.05781 0.07961 0.08007 0.08202 0.10118 0.10482 0.10609 0.15386 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16107 0.20374 0.22004 0.22050 0.22806 0.23683 0.24941 0.25000 0.25000 0.25018 0.26614 0.27461 0.27753 0.29512 0.30648 0.32882 0.32893 0.33150 0.33157 0.34248 0.34265 0.34365 0.34586 0.34743 0.34803 0.35126 0.35237 0.35434 0.39645 0.41023 0.41316 0.41629 0.44641 0.45291 0.46004 0.47144 0.48178 0.49450 0.58305 0.92717 RFO step: Lambda=-2.79501060D-06. 1 2 3 0.00157037 0.00000270 0.00000000 0.00000130 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.68088 2.79349 2.37222 2.59182 2.83892 2.66637 2.51810 2.94251 2.08822 2.08821 2.89092 2.08398 2.08395 2.77036 2.68662 2.68962 2.66736 2.06882 2.65921 2.06504 2.66964 2.07076 2.67825 2.07075 2.06923 2.08559 2.08559 2.07776 2.00145 1.97736 2.11767 2.18815 1.90070 1.78747 1.91698 1.91754 1.97208 1.97204 1.89519 1.78147 1.96843 1.96856 1.93891 1.93959 1.86810 1.97778 2.11287 2.19254 2.09081 2.10061 2.09177 2.09049 2.10634 2.08635 2.08606 2.07673 2.12039 2.14105 1.89767 2.24447 2.10598 2.08102 2.09619 2.11145 2.07876 2.09297 2.08061 2.10105 2.10153 1.92820 1.92828 1.83209 1.89856 1.93828 1.93823 -0.00014 -3.14097 1.05107 -1.05064 -3.14136 0.00025 -3.14045 -0.00073 -2.10042 2.09917 3.13992 1.04023 -1.04336 -3.13886 0.00314 0.00374 -3.13745 0.00038 -3.14143 0.00084 -2.08084 2.08339 2.06186 -0.01983 -2.13877 -2.06081 2.14069 0.02174 -0.00081 3.14102 2.10159 -1.03978 -2.10367 1.03815 3.14135 0.00058 -0.00049 -3.14126 -3.14118 0.00040 0.00002 -3.14159 3.14103 -0.00038 -0.00016 -3.14157 0.00014 -3.14141 -3.14144 0.00019 0.00015 -3.14144 3.14155 -0.00003 -0.00015 3.14144 3.14140 -0.00020 0.00001 -3.14158 -3.14159 0.00000 -0.00049 0.00016 -0.00045 0.00036 -0.00026 -0.00006 -0.00004 -0.00010 0.00005 0.00005 -0.00010 0.00003 0.00002 -0.00018 -0.00006 -0.00008 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00011 -0.00011 -0.00008 0.00012 0.00029 -0.00029 0.00000 -0.00046 -0.00009 0.00009 0.00008 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00027 -0.00006 -0.00021 -0.00006 0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00019 -0.00026 0.00007 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00008 -0.00008 -0.00021 0.00010 0.00013 0.00013 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00007 -0.00004 -0.00007 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 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 0.00002 0.00011 0.00009 0.00016 -0.00012 -0.00004 0.00007 0.00004 0.00001 0.00001 -0.00011 0.00000 0.00000 -0.00009 0.00001 0.00001 -0.00005 -0.00001 -0.00006 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00002 0.00005 0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00006 0.00006 0.00002 0.00004 -0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00013 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00005 0.00005 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00005 0.00007 0.00003 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00095 0.00070 -0.00014 0.00109 -0.00112 -0.00029 0.00011 -0.00033 0.00016 0.00018 -0.00057 0.00008 0.00007 -0.00069 -0.00009 -0.00013 0.00000 -0.00009 -0.00010 0.00005 -0.00008 -0.00009 -0.00004 -0.00007 -0.00011 -0.00038 -0.00038 -0.00024 0.00048 0.00118 -0.00128 0.00010 -0.00185 -0.00031 0.00103 0.00098 -0.00047 -0.00057 -0.00051 -0.00007 -0.00034 -0.00038 0.00054 0.00057 -0.00026 0.00105 -0.00040 -0.00066 -0.00020 0.00014 0.00006 -0.00008 0.00000 0.00008 -0.00002 0.00016 -0.00014 0.00055 -0.00078 0.00024 0.00008 -0.00007 -0.00001 0.00005 0.00001 -0.00006 -0.00009 0.00015 -0.00006 -0.00054 -0.00053 -0.00135 0.00061 0.00088 0.00087 0.00161 -0.00181 0.00001 -0.00005 -0.00002 -0.00030 -0.00025 0.00005 0.00029 -0.00033 -0.00001 0.00023 -0.00038 0.00019 0.00024 0.00025 0.00029 0.00043 0.00023 0.00018 -0.00026 0.00063 0.00099 0.00056 0.00145 -0.00052 -0.00096 -0.00007 -0.00039 -0.00017 -0.00057 -0.00035 -0.00017 0.00005 0.00212 -0.00156 0.00189 -0.00179 0.00006 0.00008 0.00001 0.00004 -0.00008 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00092 0.00081 -0.00005 0.00125 -0.00124 -0.00033 0.00018 -0.00030 0.00017 0.00019 -0.00068 0.00008 0.00006 -0.00078 -0.00008 -0.00011 -0.00005 -0.00010 -0.00016 0.00006 -0.00012 -0.00011 -0.00008 -0.00008 -0.00013 -0.00041 -0.00041 -0.00025 0.00050 0.00114 -0.00129 0.00015 -0.00187 -0.00026 0.00106 0.00101 -0.00051 -0.00061 -0.00053 -0.00006 -0.00035 -0.00039 0.00052 0.00055 -0.00022 0.00105 -0.00045 -0.00060 -0.00018 0.00018 0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00013 -0.00012 0.00042 -0.00065 0.00023 0.00007 -0.00007 0.00000 0.00007 -0.00001 -0.00006 -0.00009 0.00015 -0.00006 -0.00057 -0.00056 -0.00138 0.00060 0.00093 0.00092 0.00159 -0.00181 -0.00002 -0.00003 -0.00002 -0.00029 -0.00023 0.00003 0.00028 -0.00035 -0.00002 0.00022 -0.00041 0.00021 0.00025 0.00027 0.00031 0.00043 0.00022 0.00019 -0.00023 0.00062 0.00105 0.00063 0.00148 -0.00055 -0.00097 -0.00012 -0.00039 -0.00017 -0.00059 -0.00037 -0.00016 0.00006 0.00211 -0.00154 0.00188 -0.00178 0.00005 0.00008 0.00001 0.00004 -0.00007 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 2.67996 2.79430 2.37217 2.59307 2.83768 2.66604 2.51828 2.94221 2.08839 2.08840 2.89024 2.08406 2.08402 2.76957 2.68653 2.68950 2.66731 2.06872 2.65906 2.06510 2.66952 2.07065 2.67817 2.07067 2.06909 2.08518 2.08518 2.07751 2.00195 1.97850 2.11638 2.18830 1.89883 1.78721 1.91804 1.91854 1.97156 1.97142 1.89467 1.78141 1.96808 1.96817 1.93944 1.94014 1.86788 1.97883 2.11242 2.19194 2.09062 2.10079 2.09178 2.09044 2.10632 2.08642 2.08606 2.07686 2.12027 2.14146 1.89701 2.24470 2.10606 2.08095 2.09618 2.11152 2.07875 2.09291 2.08052 2.10120 2.10147 1.92763 1.92771 1.83072 1.89915 1.93921 1.93915 0.00145 3.14041 1.05105 -1.05066 -3.14138 -0.00003 -3.14068 -0.00070 -2.10014 2.09881 3.13990 1.04046 -1.04377 -3.13865 0.00338 0.00401 -3.13714 0.00081 -3.14121 0.00103 -2.08107 2.08402 2.06291 -0.01920 -2.13730 -2.06136 2.13972 0.02162 -0.00120 3.14084 2.10100 -1.04015 -2.10383 1.03821 -3.13972 -0.00097 0.00139 3.14014 -3.14112 0.00048 0.00003 -3.14155 3.14096 -0.00041 -0.00019 -3.14156 0.00015 -3.14141 -3.14146 0.00016 0.00018 -3.14141 3.14155 -0.00004 -0.00016 3.14143 3.14140 -0.00020 -0.00001 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000107 0.006392 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.862375e-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 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 12 12 13 13 14 15 15 15 11 15 11 4 5 8 7 6 16 17 7 18 19 11 9 10 12 20 13 21 14 22 14 23 24 25 26 27 1.4187 1.4783 1.2553 1.3715 1.5023 1.411 1.3325 1.5571 1.105 1.105 1.5298 1.1028 1.1028 1.466 1.4217 1.4233 1.4115 1.0948 1.4072 1.0928 1.4127 1.0958 1.4173 1.0958 1.095 1.1036 1.1036 1.0995 -DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 11 4 4 5 3 3 3 3 6 6 16 5 5 5 7 7 18 4 4 6 3 3 9 8 8 12 8 8 13 1 1 2 9 9 14 10 10 14 12 12 13 1 1 1 25 25 26 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 8 8 7 6 16 17 16 17 17 7 18 19 18 19 19 6 11 11 9 10 10 12 20 20 13 21 21 2 7 7 14 22 22 14 23 23 13 24 24 25 26 27 26 27 27 114.6748 113.2945 121.3336 125.3719 108.9019 102.4145 109.835 109.8667 112.9918 112.9894 108.5865 102.0709 112.7829 112.7901 111.0914 111.1303 107.0343 113.3183 121.0586 125.6231 119.7943 120.3561 119.8495 119.7765 120.6842 119.5393 119.5225 118.988 121.4894 122.6729 108.7282 128.5989 120.664 119.2335 120.1026 120.9771 119.1043 119.9185 119.2103 120.3811 120.4086 110.4777 110.4821 104.9712 108.7792 111.0553 111.0522 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 11 11 11 5 8 4 4 4 8 8 8 4 4 5 5 3 3 3 3 3 16 16 16 17 17 17 5 5 18 18 19 19 4 4 6 6 3 3 10 10 3 3 9 9 8 8 20 20 8 8 21 21 9 9 22 22 10 10 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 11 11 15 15 15 4 4 5 5 5 5 5 5 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 25 26 27 7 7 6 16 17 6 16 17 9 10 9 10 6 11 7 18 19 7 18 19 7 18 19 4 11 4 11 4 11 1 2 1 2 12 20 12 20 13 21 13 21 14 22 14 22 14 23 14 23 13 24 13 24 12 24 12 -0.0078 180.0358 60.2219 -60.197 -179.9868 0.0144 -179.9343 -0.042 -120.3453 120.2734 179.9043 59.601 -59.7803 -179.8433 0.1796 0.2145 -179.7627 0.0219 -179.9906 0.0483 -119.2235 119.3697 118.1358 -1.136 -122.5427 -118.0757 122.6525 1.2457 -0.0463 179.9669 120.412 -59.5748 -120.5315 59.4818 -180.0139 0.033 -0.0281 180.0188 -179.9763 0.0232 0.0009 -179.9996 179.968 -0.0216 -0.0091 -179.9987 0.008 -179.9894 -179.9914 0.0111 0.0085 -179.9913 179.9978 -0.002 -0.0087 179.9912 179.9887 -0.0113 0.0004 -179.9995 180.0002 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-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 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262936 0.000000 4.464284 4.296185 0.000000 3.575741 2.991054 1.347853 0.000000 4.216485 4.812255 1.513896 2.383824 0.000000 2.733306 3.784671 2.382119 2.378002 1.544430 0.000000 2.311070 2.431604 2.186026 1.324323 2.384699 1.522212 0.000000 5.850345 5.391142 1.427018 2.431137 2.608713 3.775631 3.544260 0.000000 6.859472 6.684528 2.444984 3.693511 2.981314 4.445003 4.621707 1.408093 0.000000 6.434811 5.466194 2.461499 2.860973 3.884012 4.807816 4.168733 1.410852 2.447642 0.000000 1.389469 1.206583 3.592615 2.458677 3.808420 2.629810 1.465347 4.868528 6.037316 5.248459 0.000000 8.179770 7.804852 3.719204 4.848252 4.378988 5.833177 5.902432 2.418316 1.397675 2.803517 7.271381 0.000000 7.827552 6.799946 3.727432 4.252916 5.027235 6.107646 5.555725 2.418768 2.806230 1.392952 6.635309 2.418828 0.000000 8.609395 7.862887 4.223802 5.079919 5.234498 6.546159 6.298611 2.796824 2.429461 2.427608 7.534594 1.396493 1.400671 0.000000 1.451848 2.661473 5.847599 4.838457 5.668293 4.178516 3.664092 7.199924 8.269136 7.655418 2.408259 9.566049 9.043294 9.916623 0.000000 4.840315 5.526096 2.161205 3.122811 1.107236 2.220452 3.153201 2.930902 2.980963 4.249831 4.521098 4.312167 5.257081 5.290444 6.269952 0.000000 4.839963 5.525615 2.161150 3.122560 1.107259 2.220434 3.152913 2.931070 2.981444 4.249863 4.520690 4.312635 5.257220 5.290761 6.269542 1.800439 0.000000 2.723936 4.109419 3.159015 3.126828 2.222388 1.104869 2.178375 4.499299 5.082813 5.536933 2.948705 6.461676 6.817148 7.219732 4.065309 2.403138 2.994820 0.000000 2.723555 4.109325 3.159330 3.127107 2.222420 1.104847 2.178459 4.499747 5.083275 5.537415 2.948574 6.462192 6.817683 7.220285 4.064896 2.994605 2.403165 1.773548 0.000000 6.786149 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79386 -18.74765 -14.07426 -14.05202 -10.01884 -9.95594 -9.95564 -9.94352 -9.94293 -9.92094 -9.90930 -9.90788 -9.90533 -9.90218 -9.90027 -1.01979 -0.97927 -0.93673 -0.81059 -0.76405 -0.73316 -0.69019 -0.68380 -0.65723 -0.59344 -0.59262 -0.54810 -0.53426 -0.49774 -0.49296 -0.46370 -0.45882 -0.43834 -0.42576 -0.41044 -0.39925 -0.39699 -0.38166 -0.38031 -0.37230 -0.37188 -0.36871 -0.35283 -0.33663 -0.32402 -0.31979 -0.30754 -0.30121 -0.25138 -0.25055 -0.24849 -0.23217 -0.22247 -0.17952 -0.08590 -0.03811 -0.01906 0.03397 0.05751 0.06424 0.07228 0.08814 0.10042 0.10761 0.10804 0.12435 0.13458 0.14007 0.14122 0.16075 0.16830 0.17160 0.17842 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-0.0660 -0.1460 10.3451 -3.0978 -7.2473 6.3402 -0.0660 -0.1460 39.3635 11.7947 11.2521 -36.9161 6.7184 3.4253 16.5130 0.4947 5.0532 -2.6490 -4206.3165 -746.9245 -114.1696 30.9228 28.5541 60.4209 -14.7114 47.8042 -13.1597 -971.8603 -907.3662 -146.0891 -3.9527 21.0784 -8.0769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347600 0.000000 4.519279 4.279329 0.000000 3.603078 2.941007 1.371530 0.000000 4.301017 4.840523 1.502291 2.401582 0.000000 2.814330 3.848343 2.384796 2.393691 1.557110 0.000000 2.344638 2.453823 2.200180 1.332519 2.400249 1.529809 0.000000 5.880658 5.324289 1.410982 2.425830 2.588796 3.765409 3.537867 0.000000 6.930346 6.653249 2.450633 3.714534 2.987072 4.463565 4.643307 1.421698 0.000000 6.443175 5.353974 2.458946 2.844061 3.875227 4.802560 4.158980 1.423284 2.461957 0.000000 1.418661 1.255325 3.596778 2.437305 3.835111 2.664966 1.466010 4.843527 6.045946 5.203785 0.000000 8.256463 7.763968 3.738228 4.876364 4.398573 5.864751 5.934242 2.450867 1.411508 2.831097 7.283939 0.000000 7.850355 6.688983 3.737795 4.250697 5.033804 6.119316 5.561206 2.445362 2.824328 1.407195 6.602432 2.441027 0.000000 8.669935 7.791462 4.249062 5.102807 5.259066 6.579835 6.328218 2.838099 2.453988 2.458014 7.533568 1.412713 1.417267 0.000000 1.478252 2.728553 5.907319 4.858035 5.776951 4.290325 3.707354 7.226603 8.344459 7.642676 2.439017 9.640484 9.040117 9.960834 0.000000 4.931339 5.556598 2.145825 3.137695 1.105039 2.233805 3.168265 2.907184 2.979205 4.237010 4.550621 4.324590 5.258500 5.308602 6.390679 0.000000 4.930373 5.555676 2.146225 3.137573 1.105034 2.233771 3.167796 2.908794 2.979142 4.240375 4.549890 4.325642 5.262146 5.311315 6.389394 1.794613 0.000000 2.816069 4.195667 3.156857 3.139022 2.229497 1.102792 2.184186 4.484355 5.096194 5.526739 2.994706 6.488119 6.823585 7.248242 4.202470 2.415867 3.003418 0.000000 2.814953 4.195742 3.157964 3.140139 2.229577 1.102781 2.184666 4.486202 5.096613 5.530377 2.994739 6.489326 6.827387 7.250989 4.201061 3.002956 2.415963 1.773358 0.000000 6.871852 6.966759 2.696357 4.065100 2.629668 4.186436 4.726213 2.192777 1.094774 3.458944 6.186122 2.171312 3.919049 3.440480 8.333219 2.437460 2.434352 4.732237 4.730763 0.000000 5.940820 4.540610 2.678754 2.494128 4.180989 4.773703 3.810292 2.174257 3.445246 1.092772 4.601805 3.923736 2.186504 3.455403 7.009322 4.668252 4.672095 5.491576 5.496084 4.354619 0.000000 9.094713 8.762016 4.616551 5.841315 5.027388 6.558907 6.811924 3.440046 2.168842 3.926879 8.207133 1.095798 3.437721 2.179306 10.513053 4.821026 4.821113 7.127155 7.127535 2.486410 5.019479 0.000000 8.434197 7.011585 4.618912 4.897642 5.998334 6.964308 6.230050 3.435083 3.920116 2.163567 7.110714 3.435759 1.095795 2.181427 9.520188 6.261993 6.266273 7.668344 7.672948 5.014844 2.511121 4.346704 0.000000 9.753367 8.802636 5.344049 6.173878 6.328838 7.670508 7.414263 3.933085 3.446285 3.448683 8.596507 2.181616 2.186015 1.094987 11.029402 6.332978 6.335868 8.328152 8.331098 4.343206 4.361321 2.516102 2.518062 0.000000 2.131851 2.707269 6.215955 5.089166 6.225363 4.809352 4.064219 7.473433 8.647264 7.772757 2.727969 9.898038 9.145673 10.131329 1.103649 6.971189 6.734862 4.939433 4.604740 8.708919 7.069775 10.804282 9.555083 11.180020 0.000000 2.131904 2.707079 6.216586 5.089536 6.226264 4.809822 4.064564 7.473752 8.648494 7.771693 2.727850 9.898865 9.144484 10.131061 1.103647 6.737294 6.970865 4.606256 4.938408 8.711087 7.067714 10.805663 9.553057 11.179587 1.794521 0.000000 2.057643 3.798582 6.563321 5.652084 6.201033 4.652194 4.401570 7.934901 8.950657 8.484209 3.327533 10.294795 9.890425 10.727542 1.099502 6.748607 6.747350 4.412598 4.410837 8.818350 7.928527 11.106268 10.435704 11.810526 1.816278 1.816243 0.000000 1.8804528 0.2602209 0.2295918 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5843 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.124002404872 -685.040645660849 0.083356744023 -685.299731341108 -0.259085680259 -685.278951058592 0.020780282516 -685.376914866923 -0.097963808331 -685.401872435194 -0.024957568270 -685.402371602732 -0.000499167538 -685.403101351829 -0.000729749098 -685.403156437055 -0.000055085225 -685.403158705354 -0.000002268299 -685.403108326702 0.000050378652 -685.403108452493 -0.000000125792 -685.403108467718 -0.000000015225 -685.403108530155 -0.000000062437 -685.403108542729 -0.000000012574 -685.403108543474 -0.000000000745 -685.403108543495 -0.000000000021 -685.403108543513 -0.000000000018 -685.403108543518 -0.000000000005 -685.403108544 19 6.827276726770e+02 -3.450093642484e+03 1.156328367442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14824477e-01 1.67558115e+00 7.22914991e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001811618 0.024349986 0.001055559 0.006082879 -0.076562905 -0.003320231 -0.016656763 0.014062700 0.000927263 0.006026773 -0.018299476 -0.000884243 -0.006763702 0.001524117 0.000174706 0.004196018 0.004117303 0.000088504 0.004175189 0.002966835 0.000048312 0.022734350 0.004226342 -0.000292429 0.001271710 0.003234795 0.000099308 0.009019505 -0.007195626 -0.000476049 -0.019584341 0.053067187 0.002597931 -0.006635254 0.008645106 0.000488726 -0.002762489 -0.008956069 -0.000303819 -0.011467780 -0.003153422 0.000103653 0.002718572 0.004838790 0.000141977 -0.000866255 -0.001042170 -0.001511488 -0.000801024 -0.001134711 0.001474610 -0.000655875 -0.000244793 -0.001095330 -0.000606440 -0.000304683 0.001094656 0.002752196 0.005305436 0.000165324 0.002339954 0.001514275 0.000022986 -0.002558638 0.002854526 0.000164479 -0.000556967 -0.003307932 -0.000126674 -0.005227294 -0.000982239 0.000062061 0.004235323 -0.004252031 -0.003300060 0.004368308 -0.004508813 0.002765050 0.007033662 -0.000762526 -0.000164780 0.076562905 0.012163233 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.410748421863 -685.410774853432 -0.000026431569 -685.410761669605 0.000013183827 -685.410783566175 -0.000021896570 -685.410785432165 -0.000001865990 -685.410785473497 -0.000000041332 -685.410785485021 -0.000000011524 -685.410785487730 -0.000000002709 -685.410785487950 -0.000000000220 -685.410785487982 -0.000000000032 -685.410785487969 0.000000000014 -685.410785488 11 6.821444906679e+02 -3.436300182196e+03 1.149809862902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.800739 -18.750023 -14.076300 -14.055502 -10.022651 -9.959052 -9.957308 -9.949869 -9.946340 -9.926466 -9.912382 -9.911306 -9.908470 -9.904157 -9.903895 -0.996916 -0.973695 -0.919818 -0.810669 -0.760950 -0.733248 -0.686092 -0.679062 -0.652487 -0.596263 -0.594199 -0.547247 -0.532800 -0.495843 -0.493348 -0.459750 -0.456146 -0.437858 -0.416337 -0.408375 -0.400817 -0.395302 -0.382184 -0.377709 -0.373409 -0.371120 -0.365062 -0.353529 -0.333885 -0.320734 -0.318540 -0.306535 -0.303052 -0.253765 -0.251442 -0.247466 -0.229547 -0.221048 -0.180483 -0.093876 -0.040200 -0.021965 0.022634 0.046514 0.063660 0.070841 0.084498 0.094789 0.100225 0.102293 0.120113 0.131281 0.138997 0.139786 0.157192 0.163106 0.164881 0.175213 0.175236 0.185153 0.197906 0.212643 0.214103 0.224963 0.230738 0.237283 0.245449 0.246761 0.255424 0.261470 0.268684 0.280973 0.281890 0.290969 0.308431 0.315704 0.322935 0.329098 0.332381 0.333572 0.356219 0.358827 0.374574 0.381428 0.385394 0.391040 0.396395 0.414305 0.420267 0.430194 0.431105 0.438183 0.442087 0.457860 0.482420 0.483833 0.486062 0.507634 0.513012 0.543590 0.577807 0.603388 0.608937 0.627704 0.637381 0.641190 0.658455 0.659912 0.714370 0.725655 0.731674 0.733260 0.765625 0.812534 0.837954 0.845600 0.881599 0.898700 0.913459 0.921667 0.930309 0.955422 0.973280 1.002865 1.014783 1.032986 1.037053 1.050355 1.063130 1.084586 1.096890 1.124934 1.144296 1.157870 1.212996 1.247918 1.286513 1.306296 1.383789 1.453617 1.484511 1.531483 1.669897 1.726394 22.274451 22.350575 22.508694 22.529186 22.548183 22.554931 22.611277 22.630955 22.658589 22.679571 22.768375 31.474943 31.536299 41.507987 41.553374 29.116446 29.117228 22.045037 22.046231 15.956760 15.957929 15.956548 15.953436 15.958586 15.956320 15.955057 15.955917 15.956025 15.956176 15.954807 2.448189 1.986509 2.815246 1.783332 1.664912 1.555934 1.684545 1.612129 1.719758 1.500817 1.696390 1.523672 1.689607 1.722281 1.252854 0.992382 1.466496 1.446105 1.266328 1.407604 2.110225 1.306427 1.602281 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85929 0.95146 0.89605 0.96681 1.17626 1.26521 0.16131 0.39411 0.48536 1.13255 0.85914 0.97776 0.85964 1.29742 1.04524 1.02748 0.43785 0.21925 0.38022 1.15923 0.83094 0.82971 0.72795 0.95492 0.91612 1.18108 0.10309 0.09022 0.40776 1.15999 0.82997 0.90914 0.82446 0.89676 1.11012 0.83285 -0.02440 0.18961 0.25285 1.17433 0.81421 0.73485 0.64790 0.87523 0.79258 0.96437 0.08760 0.09029 0.22040 1.17424 0.81419 0.72540 0.65577 0.86251 0.87171 0.95048 0.10293 0.11675 0.26426 1.17432 0.81411 0.76396 0.38214 0.87152 0.87455 0.84312 -0.04285 0.07898 0.22001 1.17438 0.81414 0.76903 0.28479 0.81825 0.95003 0.81331 -0.07730 -0.15665 0.19934 1.17433 0.81415 0.74791 0.53248 0.91310 0.92251 0.79690 0.02291 0.15683 0.27585 1.17434 0.81412 0.75118 0.54388 0.94285 0.90814 0.77473 0.09063 0.12780 0.23738 1.17459 0.81392 0.79983 0.24526 0.85383 0.84749 0.75834 0.08102 0.06966 0.17941 1.17442 0.81413 0.75488 0.53174 0.92159 0.92865 0.75229 0.06116 0.03877 0.24421 1.17443 0.81413 0.75640 0.52766 0.91390 0.93994 0.74671 -0.04288 0.11899 0.24659 1.17440 0.81420 0.75358 0.52982 0.93461 0.90593 0.76835 0.13633 -0.01346 0.25141 1.17437 0.81433 0.75142 0.66574 0.71538 0.93704 0.97719 0.08384 0.17099 0.20746 0.51319 0.23933 0.51320 0.23946 0.50951 0.22962 0.50950 0.22959 0.51788 0.24343 0.51003 0.20592 0.51604 0.25972 0.51556 0.25619 0.51560 0.25486 0.50970 0.24888 0.50970 0.24887 0.51337 0.25842 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 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.288278 -0.236540 -0.201043 0.018651 -0.401767 -0.538251 0.020147 0.410679 -0.356975 -0.365052 0.176651 -0.221832 -0.195870 -0.255167 -0.497764 0.247481 0.247333 0.260866 0.260910 0.238690 0.284050 0.224238 0.228249 0.229537 0.241415 0.241426 0.228217 0.00000 -5.71446723e-02 1.71744861e+00 7.64394308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1452 4.3653 0.1943 4.3721 -71.0337 -84.9403 -89.8026 5.6945 -0.1124 -0.1437 10.8919 -3.0148 -7.8771 5.6945 -0.1124 -0.1437 49.2616 10.6878 11.3778 -36.2539 1.3521 2.9984 16.5293 0.0629 5.0989 -2.4693 -4146.0662 -770.9025 -115.1755 5.6832 25.4273 62.2326 -15.3885 48.5355 -13.5841 -977.4647 -917.4009 -150.5554 -3.4070 21.2039 -7.3708 0 -685.4107855 3.588E-9 1.955E-4 8.0978365,-2.2414412,-5.8563953,4.2337311,-0.0835742,-0.1068508 C01 [X(C11H12N2O2)] -0.0571447 1.7174486 0.0764394 @ -0.000593430 -0.000148509 0.000032799 -0.000102364 0.000436265 0.000057385 0.000170748 0.000842766 0.000023578 0.000167098 -0.000797968 -0.000018284 -0.000217745 -0.000390812 0.000005673 0.000097079 -0.000249412 -0.000016772 -0.000185570 0.000305683 0.000032863 -0.000035844 -0.000190057 -0.000011076 0.000103773 0.000071618 0.000001667 0.000058401 0.000108087 0.000002609 0.000372049 -0.000173145 -0.000115089 -0.000021775 -0.000047060 -0.000001422 0.000013715 -0.000025361 0.000001234 -0.000054366 0.000022602 0.000002328 0.000512143 -0.000270084 -0.000021374 0.000031515 0.000112629 0.000009861 0.000032725 0.000111926 -0.000010203 -0.000005554 0.000074624 0.000006676 -0.000008870 0.000076562 0.000005337 -0.000005359 -0.000033982 -0.000002523 -0.000012459 -0.000035814 -0.000000839 0.000020652 -0.000021336 0.000000218 -0.000001193 0.000021704 0.000001572 0.000037149 -0.000009007 -0.000000436 -0.000098653 0.000077380 0.000072086 -0.000099601 0.000083471 -0.000062864 -0.000174264 0.000047233 0.000004997 192.1298999999999 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000288553 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10317.inp" -scrdir="/scratch/" chk=000288553-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 000288553 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000822 0.000194 0.010521 0.003846 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.765717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.9350289186 174 408 174 54 54 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 27 27 27 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 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347600 0.000000 4.519278 4.279329 0.000000 3.603077 2.941007 1.371530 0.000000 4.301017 4.840524 1.502291 2.401583 0.000000 2.814330 3.848344 2.384796 2.393692 1.557110 0.000000 2.344637 2.453823 2.200180 1.332519 2.400250 1.529810 0.000000 5.880658 5.324289 1.410982 2.425830 2.588796 3.765409 3.537867 0.000000 6.930345 6.653249 2.450633 3.714534 2.987071 4.463565 4.643307 1.421698 0.000000 6.443174 5.353974 2.458946 2.844061 3.875227 4.802560 4.158981 1.423284 2.461957 0.000000 1.418660 1.255325 3.596778 2.437305 3.835111 2.664967 1.466010 4.843527 6.045946 5.203785 0.000000 8.256463 7.763969 3.738228 4.876365 4.398573 5.864751 5.934243 2.450867 1.411509 2.831097 7.283939 0.000000 7.850354 6.688983 3.737794 4.250696 5.033803 6.119316 5.561206 2.445362 2.824328 1.407194 6.602432 2.441027 0.000000 8.669935 7.791463 4.249062 5.102807 5.259067 6.579836 6.328219 2.838099 2.453989 2.458014 7.533569 1.412714 1.417267 0.000000 1.478252 2.728552 5.907319 4.858035 5.776951 4.290326 3.707353 7.226603 8.344459 7.642676 2.439017 9.640484 9.040116 9.960835 0.000000 4.931339 5.556598 2.145826 3.137696 1.105039 2.233804 3.168266 2.907184 2.979205 4.237010 4.550621 4.324590 5.258500 5.308603 6.390679 0.000000 4.930373 5.555676 2.146226 3.137573 1.105034 2.233771 3.167797 2.908794 2.979141 4.240375 4.549890 4.325641 5.262145 5.311315 6.389394 1.794612 0.000000 2.816069 4.195667 3.156857 3.139022 2.229497 1.102792 2.184186 4.484354 5.096193 5.526739 2.994707 6.488118 6.823584 7.248243 4.202471 2.415867 3.003418 0.000000 2.814953 4.195742 3.157964 3.140139 2.229578 1.102781 2.184667 4.486202 5.096613 5.530377 2.994739 6.489326 6.827387 7.250989 4.201061 3.002957 2.415963 1.773358 0.000000 6.871852 6.966758 2.696357 4.065100 2.629668 4.186436 4.726214 2.192777 1.094773 3.458944 6.186122 2.171311 3.919048 3.440480 8.333219 2.437460 2.434351 4.732236 4.730763 0.000000 5.940820 4.540610 2.678754 2.494127 4.180989 4.773703 3.810292 2.174257 3.445245 1.092772 4.601805 3.923737 2.186504 3.455403 7.009322 4.668251 4.672095 5.491576 5.496083 4.354618 0.000000 9.094713 8.762017 4.616551 5.841316 5.027388 6.558907 6.811925 3.440046 2.168843 3.926880 8.207133 1.095798 3.437722 2.179307 10.513054 4.821027 4.821113 7.127155 7.127535 2.486411 5.019480 0.000000 8.434197 7.011586 4.618913 4.897642 5.998335 6.964308 6.230050 3.435083 3.920116 2.163568 7.110715 3.435759 1.095796 2.181427 9.520188 6.261994 6.266273 7.668345 7.672948 5.014844 2.511122 4.346704 0.000000 9.753366 8.802636 5.344049 6.173877 6.328837 7.670508 7.414262 3.933084 3.446284 3.448683 8.596507 2.181616 2.186015 1.094987 11.029402 6.332978 6.335867 8.328151 8.331098 4.343206 4.361320 2.516102 2.518062 0.000000 2.131851 2.707270 6.215955 5.089167 6.225363 4.809353 4.064219 7.473433 8.647264 7.772757 2.727969 9.898039 9.145673 10.131329 1.103649 6.971189 6.734863 4.939434 4.604740 8.708919 7.069775 10.804283 9.555084 11.180020 0.000000 2.131904 2.707078 6.216586 5.089536 6.226265 4.809822 4.064564 7.473752 8.648494 7.771693 2.727850 9.898865 9.144484 10.131061 1.103647 6.737293 6.970865 4.606256 4.938408 8.711087 7.067713 10.805664 9.553058 11.179587 1.794521 0.000000 2.057643 3.798582 6.563321 5.652084 6.201034 4.652194 4.401570 7.934901 8.950657 8.484208 3.327533 10.294795 9.890424 10.727542 1.099502 6.748607 6.747350 4.412598 4.410836 8.818350 7.928527 11.106268 10.435704 11.810525 1.816278 1.816243 0.000000 C11H12N2O2 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 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:15,14,12,13,9,10,6,5,8,7,11,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.2,14.1/rA:27OO1NN2CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s3;s5;s4s6;s3;s8;s8;s1s2s7;s9;s10;s12s13;s1;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8804527 0.2602209 0.2295918 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= 6555 NPrTT= 33762 LenC2= 5843 LenP2D= 19565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.48D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.136426486507 -684.592024773611 0.544401712896 -685.108709841981 -0.516685068369 -685.382796692674 -0.274086850694 -685.389280524100 -0.006483831426 -685.407508546156 -0.018228022056 -685.410150491745 -0.002641945589 -685.410809742293 -0.000659250549 -685.410849941088 -0.000040198794 -685.410856728820 -0.000006787732 -685.410786208571 0.000070520250 -685.410785794674 0.000000413896 -685.410786468201 -0.000000673527 -685.410786485082 -0.000000016881 -685.410786548054 -0.000000062972 -685.410786552410 -0.000000004356 -685.410786552461 -0.000000000051 -685.410786552503 -0.000000000042 -685.410786552500 0.000000000003 -685.410786553 19 6.821444746315e+02 -3.436300134038e+03 1.149809843935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 1.14D+03 3.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 3.07D+02 4.59D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.09D+00 1.12D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.77D-04 2.57D-03. 61 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 5.70D-08 2.60D-05. 9 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 6.72D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.47D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.304 1.001 137.627 0.016 -0.047 67.140 567.979 -11.561 291.357 0.061 -0.112 103.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.100S 2018-04-14T11:06:01.000+02:00 -18.80074 -18.75002 -14.07630 -14.05550 -10.02265 -9.95905 -9.95731 -9.94987 -9.94634 -9.92647 -9.91238 -9.91131 -9.90847 -9.90416 -9.90390 -0.99692 -0.97369 -0.91982 -0.81067 -0.76095 -0.73325 -0.68609 -0.67906 -0.65249 -0.59626 -0.59420 -0.54725 -0.53280 -0.49584 -0.49335 -0.45975 -0.45615 -0.43786 -0.41634 -0.40838 -0.40082 -0.39530 -0.38218 -0.37771 -0.37341 -0.37112 -0.36506 -0.35353 -0.33389 -0.32073 -0.31854 -0.30654 -0.30305 -0.25376 -0.25144 -0.24747 -0.22955 -0.22105 -0.18048 -0.09388 -0.04020 -0.02197 0.02263 0.04651 0.06366 0.07084 0.08450 0.09479 0.10023 0.10229 0.12011 0.13128 0.13899 0.13978 0.15719 0.16311 0.16488 0.17522 0.17524 0.18515 0.19791 0.21264 0.21410 0.22497 0.23074 0.23727 0.24545 0.24674 0.25543 0.26147 0.26869 0.28097 0.28187 0.29097 0.30843 0.31571 0.32293 0.32910 0.33238 0.33358 0.35622 0.35882 0.37457 0.38143 0.38539 0.39103 0.39640 0.41430 0.42026 0.43019 0.43112 0.43818 0.44208 0.45786 0.48241 0.48383 0.48606 0.50763 0.51301 0.54359 0.57781 0.60339 0.60894 0.62770 0.63739 0.64119 0.65847 0.65991 0.71436 0.72565 0.73168 0.73326 0.76562 0.81253 0.83795 0.84560 0.88160 0.89870 0.91346 0.92167 0.93031 0.95542 0.97327 1.00286 1.01478 1.03298 1.03706 1.05035 1.06313 1.08459 1.09689 1.12493 1.14429 1.15787 1.21299 1.24792 1.28651 1.30630 1.38379 1.45362 1.48451 1.53148 1.66989 1.72639 22.27445 22.35058 22.50870 22.52918 22.54818 22.55493 22.61128 22.63095 22.65859 22.67957 22.76837 31.47494 31.53630 41.50799 41.55337 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 23 24 25 26 27 O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.288282 -0.236539 -0.201043 0.018654 -0.401805 -0.538233 0.020156 0.410655 -0.356970 -0.365050 0.176645 -0.221828 -0.195877 -0.255165 -0.497756 0.247494 0.247347 0.260862 0.260912 0.238692 0.284054 0.224236 0.228254 0.229536 0.241412 0.241425 0.228214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.288282 -0.236539 -0.201043 0.018654 0.093036 -0.016458 0.020156 0.410655 -0.118277 -0.080997 0.176645 0.002408 0.032377 -0.025629 0.213295 0.00000 -7.04006747e-02 1.71866113e+00 3.51261957e-03 2.92303662e+02 1.00127818e+00 1.37626837e+02 1.64777663e-02 -4.73431896e-02 6.71399891e+01 -0.0010 -0.0008 -0.0006 1.0903 10.4567 12.0463 42.9195 52.9570 83.5108 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9159 52.9005 83.4952 95.5712 104.8094 118.5855 142.3625 182.0117 216.5518 265.3207 288.6572 302.7702 390.9325 410.0044 440.5293 493.2161 512.5015 515.9068 613.8552 665.5478 689.0657 694.4046 715.2358 759.9626 820.9208 822.6382 835.9173 852.4559 904.2044 945.1566 970.3618 980.7502 991.3781 994.1819 1010.3520 1030.4731 1038.7704 1056.5330 1085.6220 1114.6451 1130.9781 1146.8289 1148.0211 1172.3638 1187.0275 1220.1952 1226.0110 1282.7770 1317.5854 1328.3809 1386.3267 1396.4523 1426.7058 1450.0825 1451.4174 1462.6513 1466.0142 1484.4935 1493.6870 1516.2318 1588.8307 1612.9882 1634.1905 2994.9686 2998.1650 3029.0935 3048.2694 3084.2927 3096.4734 3128.6727 3138.0376 3141.1378 3152.9366 3166.3490 3182.9016 5.1818 3.9773 4.8481 3.7816 1.2701 1.8536 2.6891 4.4787 5.1997 6.5861 5.9902 4.2970 4.6979 2.9226 7.6039 3.9201 3.2293 5.7325 6.4487 6.4948 5.1367 2.2652 6.0754 1.7016 5.8989 1.2674 1.2577 9.1149 1.4257 8.3071 1.3502 5.7888 4.1499 1.3101 3.7761 2.0395 1.6245 5.4222 1.8627 1.2657 3.0468 1.1742 1.5867 1.0521 1.1267 1.0974 2.0385 2.5431 1.4922 1.4456 6.1926 3.5556 1.2624 2.3966 1.0496 1.1710 1.0568 1.2722 2.1227 5.7231 6.5241 6.2742 10.3198 1.0576 1.0300 1.0615 1.1084 1.1044 1.1041 1.0849 1.0890 1.1043 1.0934 1.0988 1.0964 0.0056 0.0066 0.0199 0.0204 0.0082 0.0154 0.0321 0.0874 0.1437 0.2732 0.2941 0.2321 0.4230 0.2895 0.8694 0.5619 0.4997 0.8989 1.4317 1.6950 1.4370 0.6435 1.8311 0.5790 2.3422 0.5054 0.5178 3.9025 0.6868 4.3723 0.7491 3.2806 2.4031 0.7629 2.2711 1.2760 1.0328 3.5661 1.2935 0.9265 2.2962 0.9099 1.2321 0.8520 0.9354 0.9626 1.8053 2.4655 1.5262 1.5030 7.0122 4.0853 1.5139 2.9691 1.3027 1.4760 1.3382 1.6519 2.7903 7.7520 9.7034 9.6177 16.2378 5.5892 5.4552 5.7383 6.0680 6.1897 6.2372 6.2567 6.3182 6.4195 6.4043 6.4905 6.5441 2.2862 1.1507 0.3981 2.0381 1.2365 1.4306 2.9208 6.2991 1.7220 2.3467 2.3882 12.1044 1.3947 0.0005 5.0043 2.8638 8.9449 1.5633 0.5951 29.4852 0.1174 50.4189 17.9198 83.2493 79.8244 0.9646 0.8779 1.2992 8.2694 8.1246 0.1315 1.2165 7.9195 1.2984 1.2814 1.1163 0.0096 491.7801 13.3063 0.0551 216.8297 1.5038 23.7806 0.6377 13.7074 0.1505 411.1160 104.5488 4.3991 8.5623 19.9771 63.2117 6.1734 13.9627 13.1265 12.9610 28.6977 132.0543 245.6023 226.3611 2.5998 142.7395 245.1128 36.6208 49.5967 15.3371 10.3493 16.5772 29.4690 5.6589 9.7362 20.7543 33.5046 24.1339 3.3303 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 0.16 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 -0.33 0.01 0.04 0.08 -0.01 -0.04 0.08 0.01 0.02 0.08 -0.01 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 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