Gaussian 09 GINC-KIMIK2019 CBGUSER 000074145 EM64L-G09RevD.01 6-Jun-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 292.1595999999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1645.inp" -scrdir="/scratch/" chk=000074145.chk nprocshared=4 mem=7GB #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 000074145 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 21 22 13 14 7 8 7 8 19 20 11 13 15 12 14 16 14 17 13 18 19 23 20 24 21 25 22 26 21 22 27 28 1.2249 1.2248 1.2549 1.2547 1.2548 1.2547 1.4199 1.4201 1.3965 1.4771 1.4 1.3964 1.4772 1.4 1.4772 1.4001 1.4772 1.4001 1.3952 1.0875 1.3952 1.0874 1.3951 1.0867 1.3952 1.0868 1.3935 1.3933 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 3 3 5 4 4 6 11 11 13 12 12 14 9 9 14 10 10 13 1 1 9 2 2 10 9 9 19 10 10 20 11 11 21 12 12 22 7 7 15 8 8 16 17 17 19 18 18 20 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 19 19 6 20 20 13 15 15 14 16 16 14 17 17 13 18 18 9 12 12 10 11 11 19 23 23 20 24 24 21 25 25 22 26 26 15 21 21 16 22 22 19 27 27 20 28 28 122.0248 118.9834 118.9918 122.0451 118.9678 118.9871 120.48 119.9121 119.6079 120.4819 119.9118 119.6063 120.4744 119.9206 119.605 120.4753 119.9197 119.605 120.5114 120.4429 119.0457 120.504 120.4531 119.0428 119.9865 119.3198 120.6937 119.9847 119.3197 120.6956 119.977 121.3064 118.7166 119.9782 121.3075 118.7144 119.9733 119.9276 120.0991 119.9804 119.9193 120.1003 120.1047 117.8853 122.0099 120.1053 117.8754 122.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 9 9 17 17 9 9 14 14 10 10 18 18 10 10 13 13 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 15 15 8 8 16 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 15 21 15 21 16 22 16 22 14 17 14 17 1 12 1 12 19 23 19 23 13 18 13 18 2 11 2 11 20 24 20 24 2 10 2 10 21 25 21 25 1 9 1 9 22 26 22 26 7 21 7 21 8 22 8 22 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18 28 179.9803 -0.0148 -0.0265 179.9785 179.9853 0.0085 -0.0423 179.981 -0.0007 -179.9913 -179.9999 0.0094 -179.9416 -0.0348 0.0576 179.9644 -0.0047 179.9965 179.9961 -0.0027 -0.0273 179.9806 179.9684 -0.0236 -179.9084 -0.0085 0.0958 179.9957 0.0095 -179.9866 -179.9947 0.0092 179.9227 0.0228 -0.0866 -179.9865 0.0 179.9904 -179.9908 -0.0004 179.956 0.0491 -0.052 -179.9588 0.0283 -179.9994 -179.9638 0.0085 179.9954 -0.0095 -0.0058 179.9892 -179.9767 0.0 0.0193 179.996 -0.0142 -179.999 179.9951 0.0104 -0.0188 179.9834 -179.9919 0.0103 -179.9859 -0.0018 0.019 -179.9969 179.9814 -0.0209 0.0047 -179.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8686 LenP2D= 28814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01068 0.01426 0.01428 0.01430 0.01562 0.01637 0.01769 0.01797 0.01882 0.01913 0.01952 0.01955 0.02117 0.02118 0.02119 0.02120 0.02120 0.02121 0.02157 0.02159 0.02165 0.02166 0.04487 0.09666 0.12778 0.15732 0.16000 0.16000 0.16000 0.16008 0.18287 0.22175 0.22458 0.23535 0.23701 0.24632 0.24753 0.24970 0.24998 0.25000 0.25000 0.25000 0.25000 0.25001 0.25012 0.25115 0.25962 0.33289 0.33876 0.34135 0.34919 0.35106 0.35118 0.35142 0.35145 0.35192 0.35234 0.35969 0.40163 0.41969 0.42018 0.42440 0.42745 0.45146 0.45249 0.45982 0.46020 0.46060 0.46556 0.46571 0.48503 0.60779 0.81426 0.81501 0.81510 0.89890 0.93267 RFO step: Lambda=-8.81545929D-08. 1 2 0.00019697 0.00000008 0.00000042 0.00000042 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 R29 R30 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 A48 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39649 2.39649 2.43628 2.43630 2.43350 2.43352 2.82102 2.82102 2.69552 2.82880 2.67183 2.69552 2.82880 2.67183 2.83176 2.67810 2.83176 2.67810 2.65378 2.06647 2.65377 2.06648 2.65567 2.06726 2.65567 2.06726 2.67332 2.67332 2.06525 2.06525 2.17557 2.05168 2.05594 2.17561 2.05166 2.05592 2.11759 2.09359 2.07200 2.11760 2.09359 2.07200 2.11476 2.09338 2.07504 2.11476 2.09338 2.07504 2.11786 2.11450 2.05083 2.11786 2.11450 2.05083 2.07067 2.09704 2.11548 2.07066 2.09704 2.11549 2.10291 2.06415 2.11612 2.10291 2.06416 2.11612 2.07317 2.07220 2.13782 2.07316 2.07219 2.13784 2.06801 2.13138 2.08380 2.06800 2.13138 2.08381 3.14158 -0.00002 -0.00014 3.14145 3.14138 -0.00021 0.00010 -3.14149 -0.00001 3.14159 3.14158 0.00000 -3.14157 -0.00004 0.00002 3.14155 0.00000 3.14159 -3.14159 0.00000 0.00003 -3.14157 -3.14158 0.00001 -3.14153 -0.00008 0.00007 3.14152 -0.00001 3.14159 3.14158 -0.00001 3.14153 0.00007 -0.00007 -3.14153 0.00000 3.14159 -3.14158 0.00001 3.14157 0.00004 -0.00002 -3.14155 -0.00001 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14158 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00009 0.00009 0.00003 0.00004 0.00000 0.00003 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00006 -0.00007 -0.00008 -0.00008 0.00017 0.00016 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00011 -0.00006 -0.00005 0.00014 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00008 -0.00008 0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00008 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00012 0.00014 0.00005 0.00010 -0.00002 0.00005 0.00010 -0.00002 0.00011 -0.00004 0.00011 -0.00004 0.00005 0.00001 0.00006 0.00001 0.00010 0.00000 0.00010 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00004 0.00004 -0.00008 0.00004 0.00004 -0.00008 0.00007 -0.00009 0.00001 0.00007 -0.00009 0.00001 0.00007 0.00005 -0.00012 0.00007 0.00004 -0.00011 0.00007 -0.00008 0.00001 0.00009 -0.00009 0.00001 0.00004 0.00011 -0.00015 0.00004 0.00011 -0.00015 0.00004 0.00008 -0.00012 0.00005 0.00010 -0.00015 0.00006 -0.00018 0.00012 0.00007 -0.00018 0.00011 -0.00069 -0.00069 0.00072 0.00072 0.00028 0.00028 -0.00025 -0.00026 0.00006 0.00003 0.00003 0.00001 0.00010 -0.00005 0.00012 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00004 -0.00004 -0.00002 -0.00009 0.00006 -0.00011 0.00004 0.00001 0.00000 0.00003 0.00002 0.00009 -0.00006 0.00012 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00009 0.00005 -0.00011 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00007 -0.00006 -0.00008 0.00030 0.00031 0.00006 0.00011 0.00001 0.00006 0.00011 0.00001 0.00012 -0.00001 0.00012 -0.00002 0.00003 0.00003 0.00004 0.00002 0.00011 0.00000 0.00011 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00014 -0.00006 -0.00007 0.00008 -0.00003 -0.00005 0.00005 0.00003 -0.00009 0.00005 0.00003 -0.00009 0.00006 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00007 0.00005 -0.00011 0.00007 0.00005 -0.00011 0.00005 -0.00010 0.00004 0.00007 -0.00010 0.00004 0.00002 0.00013 -0.00015 0.00002 0.00013 -0.00014 0.00003 0.00006 -0.00009 0.00004 0.00007 -0.00011 0.00005 -0.00020 0.00015 0.00007 -0.00021 0.00014 -0.00066 -0.00066 0.00071 0.00071 0.00029 0.00029 -0.00026 -0.00026 0.00005 0.00003 0.00003 0.00001 0.00002 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00016 0.00014 -0.00018 0.00011 0.00001 0.00000 0.00003 0.00002 0.00016 -0.00013 0.00018 -0.00011 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 2.39651 2.39651 2.43622 2.43622 2.43344 2.43344 2.82132 2.82133 2.69558 2.82891 2.67184 2.69558 2.82891 2.67184 2.83188 2.67809 2.83188 2.67809 2.65381 2.06650 2.65381 2.06650 2.65578 2.06725 2.65578 2.06725 2.67330 2.67330 2.06526 2.06525 2.17571 2.05161 2.05587 2.17569 2.05162 2.05587 2.11765 2.09362 2.07191 2.11765 2.09362 2.07191 2.11482 2.09331 2.07505 2.11482 2.09331 2.07505 2.11793 2.11455 2.05071 2.11793 2.11455 2.05071 2.07072 2.09694 2.11553 2.07072 2.09694 2.11553 2.10293 2.06429 2.11597 2.10293 2.06428 2.11597 2.07319 2.07226 2.13773 2.07319 2.07227 2.13773 2.06806 2.13117 2.08395 2.06806 2.13117 2.08395 3.14091 -0.00068 0.00057 -3.14102 -3.14152 0.00008 -0.00015 3.14144 0.00004 -3.14157 -3.14157 0.00001 -3.14155 -0.00002 0.00006 3.14159 0.00000 3.14159 3.14158 -0.00002 -0.00004 3.14157 3.14157 -0.00001 3.14150 0.00006 -0.00011 -3.14155 0.00000 3.14159 -3.14157 0.00001 -3.14150 -0.00006 0.00011 3.14155 0.00000 -3.14159 3.14157 -0.00001 3.14155 0.00001 -0.00006 -3.14159 0.00001 3.14159 -3.14157 0.00001 3.14158 -0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14159 0.00000 -3.14157 0.00000 0.00002 -3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000018 0.001128 0.000197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.433413e-08 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 R29 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 17 18 18 19 20 21 22 13 14 7 8 7 8 19 20 11 13 15 12 14 16 14 17 13 18 19 23 20 24 21 25 22 26 21 22 27 28 1.2682 1.2682 1.2892 1.2892 1.2878 1.2878 1.4928 1.4928 1.4264 1.4969 1.4139 1.4264 1.4969 1.4139 1.4985 1.4172 1.4985 1.4172 1.4043 1.0935 1.4043 1.0935 1.4053 1.0939 1.4053 1.0939 1.4147 1.4147 1.0929 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A48 3 3 5 4 4 6 11 11 13 12 12 14 9 9 14 10 10 13 1 1 9 2 2 10 9 9 19 10 10 20 11 11 21 12 12 22 7 7 15 8 8 16 17 17 19 18 18 20 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 19 19 6 20 20 13 15 15 14 16 16 14 17 17 13 18 18 9 12 12 10 11 11 19 23 23 20 24 24 21 25 25 22 26 26 15 21 21 16 22 22 19 27 27 20 28 28 124.6511 117.5524 117.7965 124.6532 117.5513 117.7955 121.3292 119.9539 118.7169 121.3293 119.9539 118.7169 121.1671 119.9417 118.8913 121.167 119.9419 118.8912 121.3445 121.1517 117.5038 121.3444 121.1518 117.5037 118.6404 120.1513 121.2082 118.6398 120.1516 121.2086 120.488 118.2673 121.2446 120.488 118.2674 121.2446 118.7836 118.7285 122.4879 118.7831 118.7279 122.489 118.4881 122.1189 119.3931 118.4874 122.1193 119.3933 -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|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 5 5 4 4 6 6 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 9 9 17 17 9 9 14 14 10 10 18 18 10 10 13 13 9 9 23 23 10 10 24 24 11 11 25 25 12 12 26 26 7 7 15 15 8 8 16 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 19 19 20 20 20 20 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 15 21 15 21 16 22 16 22 14 17 14 17 1 12 1 12 19 23 19 23 13 18 13 18 2 11 2 11 20 24 20 24 2 10 2 10 21 25 21 25 1 9 1 9 22 26 22 26 7 21 7 21 8 22 8 22 19 27 19 27 20 28 20 28 17 27 17 27 18 28 18 179.9992 -0.0009 -0.0079 -180.008 -180.0121 -0.012 0.0059 180.006 -0.0008 -180.0002 -180.0005 0.0 -179.9988 -0.0024 0.001 179.9973 -0.0002 179.9997 180.0 0.0 0.0015 180.0012 180.0009 0.0007 180.0034 -0.0046 0.0039 -180.004 -0.0003 179.9999 -180.0009 -0.0006 -180.0037 0.0042 -0.0042 180.0037 0.0002 -180.0002 180.0007 0.0004 179.9984 0.0021 -0.0013 -179.9977 -0.0003 179.9998 -180.0006 -0.0004 180.0001 0.0002 0.0002 180.0002 -180.0002 -0.0003 -0.0005 -180.0006 -0.0002 -180.0005 180.0001 -0.0001 -0.0003 179.9998 -180.0005 -0.0003 -179.9999 0.0003 0.0 -179.9997 180.0006 0.0004 0.0007 -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|-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 0 292.1595999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344594 0.000000 6.297702 6.909430 0.000000 6.908873 6.297662 12.092546 0.000000 4.904339 7.243734 2.195271 11.425034 0.000000 7.243671 4.904624 11.425648 2.195285 11.157314 0.000000 5.085227 6.392775 1.254865 11.134652 1.254805 10.635548 0.000000 6.392728 5.085454 11.135144 1.254713 10.635466 1.254728 10.241642 0.000000 2.349340 3.602751 4.726062 7.415824 4.126591 7.030732 3.718876 6.544654 0.000000 3.602641 2.349272 7.416009 4.725992 7.030456 4.126868 6.544387 3.719185 2.903899 0.000000 3.603213 2.348708 4.944680 7.272035 4.945397 6.481074 4.213562 6.237751 1.396470 2.546170 0.000000 2.348635 3.603087 7.272081 4.944427 6.480717 4.945493 6.237409 4.213731 2.546148 1.396373 2.903998 0.000000 1.224874 4.119720 6.038303 6.390762 5.051247 6.396624 4.924278 5.690904 1.477124 2.494866 2.494923 1.477222 0.000000 4.119773 1.224822 6.391051 6.038346 6.396497 5.051637 5.690737 4.924661 2.494939 1.477192 1.477222 2.494923 2.894899 0.000000 2.795360 4.768058 3.569952 8.754038 2.727397 8.430341 2.437648 7.922728 1.399952 4.303653 2.420700 3.823867 2.486987 3.777599 0.000000 4.767988 2.795283 8.754353 3.569912 8.430163 2.727585 7.922571 2.437909 4.303749 1.400047 3.823971 2.420694 3.777621 2.487108 5.703600 0.000000 4.768878 2.794330 4.119905 8.509404 4.721839 7.497838 3.713615 7.411099 2.420908 3.823978 1.400072 4.303871 3.777733 2.487138 2.792940 4.973200 0.000000 2.794161 4.768719 8.509389 4.119491 7.497412 4.721752 7.410718 3.713621 3.823938 2.420813 4.303871 1.400072 2.487139 3.777733 4.973081 2.792865 5.703842 0.000000 4.189293 4.998878 2.306012 9.800557 2.306061 9.229471 1.419935 8.870561 2.420475 5.158752 2.793627 4.966622 3.769018 4.270809 1.395160 6.524946 2.416289 6.219609 0.000000 4.998741 4.189283 9.800819 2.305816 9.229219 2.306056 8.870364 1.420067 5.158847 2.420595 4.966764 2.793663 4.270845 3.769191 6.524935 1.395228 6.219769 2.416210 7.517432 0.000000 4.999803 4.188214 2.725436 9.692404 3.568030 8.818809 2.435661 8.647056 2.793700 4.966588 2.420419 5.158810 4.270784 3.769054 2.416264 6.219592 1.395110 6.525007 1.393509 7.387182 0.000000 4.188144 4.999663 9.692546 2.724921 8.818510 3.567771 8.646802 2.435505 4.966663 2.793706 5.158898 2.420516 3.769154 4.270857 6.219581 2.416168 6.525092 1.395205 7.387137 1.393314 7.517424 0.000000 2.483063 5.719244 3.923865 9.072294 2.434790 8.994850 2.675962 8.359266 2.152563 4.916768 3.401557 4.151893 2.683398 4.645621 1.087492 6.298834 3.880391 5.079535 2.162878 6.940453 3.405965 6.422463 0.000000 5.719104 2.482997 9.072661 3.923945 8.994685 2.435132 8.359124 2.676241 4.916811 2.152568 4.151946 3.401445 4.645551 2.683462 6.298791 1.087394 5.079636 3.880218 6.940453 2.162878 6.422451 3.405767 7.013137 0.000000 5.735392 2.519565 4.759109 8.684949 5.671230 7.419145 4.575031 7.515148 3.414244 4.185579 2.173077 4.945054 4.665018 2.717914 3.879412 5.116238 1.086700 6.328129 3.391755 6.458535 2.141056 6.973616 4.966899 4.988262 0.000000 2.519366 5.735346 8.684885 4.758635 7.418673 5.671158 7.514761 4.575028 4.185580 3.414244 4.945134 2.173170 2.717972 4.665112 5.116147 3.879433 6.328206 1.086798 6.458400 3.391726 6.973603 2.141198 4.988143 4.966822 7.065383 0.000000 6.072426 4.822378 2.456713 10.626668 3.943386 9.619947 2.695935 9.540812 3.880382 5.916469 3.391373 6.209702 5.357505 4.618719 3.414426 7.103078 2.132386 7.587163 2.174842 8.329040 1.087184 8.539316 4.323738 7.193350 2.425738 8.057374 0.000000 4.822079 6.072247 10.626604 2.456231 9.619417 3.943149 9.540359 2.695785 5.916375 3.880309 6.209669 3.391319 4.618639 5.357501 7.102883 3.414339 7.587134 2.132304 8.328820 2.174702 8.539180 1.087113 7.193145 4.323585 8.057298 2.425643 9.575470 0.000000 0.8866762 0.1304520 0.1137209 -18.80232 -14.23965 -14.23963 -10.03581 -10.03579 -10.00831 -10.00828 -9.97685 -9.97682 -9.97541 -9.97539 -9.97039 -9.97036 -9.96974 -9.96973 -9.96399 -9.96399 -1.16965 -1.16956 -1.02519 -1.02344 -0.99876 -0.99864 -0.87288 -0.86687 -0.81778 -0.79446 -0.75938 -0.75191 -0.71743 -0.69741 -0.64729 -0.64429 -0.60002 -0.59122 -0.56953 -0.55020 -0.52367 -0.51624 -0.51612 -0.51248 -0.50109 -0.49734 -0.47797 -0.47446 -0.45682 -0.45373 -0.44779 -0.44165 -0.43875 -0.42431 -0.42020 -0.41264 -0.40780 -0.39594 -0.38730 -0.37704 -0.36896 -0.35907 -0.30155 -0.29990 -0.29812 -0.29484 -0.28922 -0.28645 -0.28457 -0.28426 -0.26045 -0.25853 -0.25749 -0.25084 -0.18208 -0.16751 -0.14454 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85917 0.97601 0.85356 1.34851 1.10014 0.94076 0.41013 0.19603 0.32777 1.13248 0.85917 0.97601 0.85353 1.34848 1.10020 0.94077 0.41008 0.19603 0.32776 1.13269 0.85886 0.98759 0.92169 1.13027 1.15143 1.03406 0.30225 0.30847 0.35604 1.13269 0.85886 0.98758 0.92164 1.13062 1.15121 1.03406 0.30234 0.30828 0.35600 1.13269 0.85886 0.98814 0.92161 1.36417 0.91786 1.03283 0.42910 0.17920 0.35421 1.13269 0.85886 0.98814 0.92157 1.36417 0.91792 1.03284 0.42907 0.17919 0.35420 1.15951 0.83050 0.89737 0.58321 1.02157 0.96918 0.98441 0.15971 0.06125 0.30482 1.15951 0.83050 0.89738 0.58310 1.02160 0.96919 0.98442 0.15979 0.06121 0.30478 1.17428 0.81362 0.75258 0.47124 0.93016 0.93000 0.78245 -0.09273 -0.27134 0.22630 1.17428 0.81362 0.75258 0.47133 0.93012 0.93002 0.78244 -0.09268 -0.27124 0.22631 1.17431 0.81362 0.75796 0.46896 0.92832 0.94111 0.76217 -0.05432 -0.29176 0.21439 1.17431 0.81362 0.75797 0.46888 0.92832 0.94114 0.76221 -0.05431 -0.29170 0.21440 1.17445 0.81356 0.78911 0.33316 0.94877 0.88502 0.70353 0.26588 0.10902 0.17064 1.17445 0.81356 0.78911 0.33317 0.94876 0.88503 0.70354 0.26595 0.10905 0.17062 1.17433 0.81384 0.75487 0.60236 0.92340 0.99156 0.71587 0.16329 0.20917 0.17475 1.17433 0.81384 0.75488 0.60233 0.92336 0.99156 0.71587 0.16324 0.20920 0.17477 1.17435 0.81392 0.75545 0.56608 0.92062 0.97783 0.73048 0.02723 0.17986 0.20215 1.17435 0.81392 0.75544 0.56619 0.92058 0.97778 0.73045 0.02723 0.17986 0.20215 1.17429 0.81387 0.77044 0.31724 0.82356 0.95971 0.83881 -0.07345 -0.26225 0.21731 1.17429 0.81387 0.77045 0.31726 0.82353 0.95974 0.83881 -0.07339 -0.26223 0.21732 1.17436 0.81395 0.75653 0.57887 0.96494 0.93695 0.72458 0.15457 0.09052 0.20167 1.17436 0.81395 0.75652 0.57885 0.96493 0.93704 0.72461 0.15454 0.09053 0.20168 0.50287 0.15337 0.50292 0.15332 0.51100 0.18680 0.51096 0.18690 0.50865 0.18669 0.50868 0.18662 0.0010 0.0013 0.0031 0.0035 -177.0703 -129.8056 -120.0207 -19.9483 -0.0058 0.0051 -34.7715 12.4933 22.2782 -19.9483 -0.0058 0.0051 0.0896 0.0041 0.0024 -0.0042 0.0242 -0.0070 0.0027 -0.0005 0.0231 0.0251 -12161.9657 -1517.0795 -115.5029 -283.2242 -0.2377 -156.0928 0.0520 0.0110 -0.0143 -1802.4902 -1456.5858 -267.6367 -0.0366 -0.0270 22.1794 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 0 292.1595999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516608 0.000000 6.411885 7.016576 0.000000 7.016538 6.411880 12.257881 0.000000 4.952821 7.383401 2.282169 11.564933 0.000000 7.383374 4.952788 11.564930 2.282209 11.298513 0.000000 5.171883 6.521776 1.289222 11.292957 1.287751 10.781234 0.000000 6.521756 5.171874 11.292968 1.289232 10.781249 1.287761 10.398584 0.000000 2.413308 3.699299 4.804588 7.505733 4.184320 7.114209 3.787238 6.634338 0.000000 3.699298 2.413307 7.505758 4.804571 7.114239 4.184290 6.634353 3.787224 2.929976 0.000000 3.700945 2.412445 5.017832 7.365433 5.025743 6.547552 4.292003 6.320157 1.426408 2.560887 0.000000 2.412443 3.700946 7.365451 5.017803 6.547584 5.025717 6.320170 4.291986 2.560888 1.426409 2.932713 0.000000 1.268166 4.248442 6.130177 6.479942 5.101534 6.499505 4.997941 5.790237 1.496936 2.548055 2.548709 1.498503 0.000000 4.248442 1.268166 6.479974 6.130165 6.499533 5.101501 5.790255 4.997929 2.548056 1.496936 1.498503 2.548710 2.980277 0.000000 2.840291 4.870721 3.644467 8.855515 2.771041 8.527839 2.493886 8.026232 1.413872 4.343734 2.459190 3.850645 2.504737 3.839531 0.000000 4.870720 2.840289 8.855542 3.644459 8.527869 2.771010 8.026247 2.493874 4.343734 1.413872 3.850644 2.459191 3.839530 2.504737 5.757548 0.000000 4.874411 2.843504 4.175446 8.621045 4.805800 7.573722 3.785115 7.507801 2.461908 3.854906 1.417190 4.349815 3.842383 2.511181 2.839705 5.013947 0.000000 2.843501 4.874414 8.621059 4.175411 7.573753 4.805783 7.507813 3.785100 3.854907 2.461912 4.349817 1.417191 2.511180 3.842387 5.013947 2.839709 5.766962 0.000000 4.243104 5.059007 2.381401 9.891287 2.383224 9.302107 1.492821 8.956431 2.423739 5.176761 2.799189 4.984570 3.788606 4.297497 1.404318 6.556185 2.423364 6.255975 0.000000 5.058990 4.243098 9.891298 2.381394 9.302124 2.383218 8.956432 1.492819 5.176748 2.423729 4.984559 2.799174 4.297482 3.788597 6.556171 1.404315 6.255964 2.423353 7.534042 0.000000 5.105421 4.248485 2.770850 9.815732 3.654333 8.909112 2.501985 8.758067 2.842246 5.011233 2.450360 5.214844 4.339066 3.809459 2.471336 6.274203 1.405319 6.599428 1.414661 7.434918 0.000000 4.248481 5.105426 9.815751 2.770816 8.909144 3.654324 8.758080 2.501973 5.011235 2.842252 5.214846 2.450361 3.809459 4.339071 6.274204 2.471344 6.599431 1.405319 7.434931 1.414658 7.602430 0.000000 2.519935 5.837110 3.993617 9.186075 2.453313 9.111241 2.715481 8.479195 2.178996 4.974916 3.451989 4.193996 2.707410 4.724023 1.093531 6.370581 3.933228 5.134594 2.181589 6.987624 3.462355 6.489682 0.000000 5.837112 2.519938 9.186112 3.993616 9.111275 2.453276 8.479217 2.715472 4.974921 2.179000 4.194001 3.451993 4.724026 2.707415 6.370586 1.093532 5.134600 3.933233 6.987644 2.181590 6.489688 3.462362 7.100066 0.000000 5.825665 2.489828 4.855108 8.745114 5.787593 7.433234 4.681452 7.554497 3.441748 4.167479 2.161845 4.954591 4.708397 2.682007 3.933288 5.101476 1.093945 6.352430 3.428669 6.445639 2.183221 7.003798 5.026812 4.985757 0.000000 2.489825 5.825668 8.745121 4.855070 7.433264 5.787579 7.554506 4.681439 4.167480 3.441752 4.954592 2.161846 2.682007 4.708400 5.101476 3.933292 6.352429 1.093946 6.445646 3.428659 7.003794 2.183221 4.985751 5.026818 7.059908 0.000000 6.168511 4.931711 2.420016 10.790139 3.970401 9.758055 2.692341 9.693932 3.934580 5.997271 3.453721 6.287132 5.431156 4.700997 3.447394 7.200413 2.191452 7.679992 2.171005 8.415661 1.092882 8.652162 4.346405 7.312324 2.553820 8.096601 0.000000 4.931713 6.168516 10.790159 2.419970 9.758091 3.970397 9.693948 2.692328 5.997277 3.934586 6.287137 3.453726 4.701001 5.431162 7.200418 3.447401 7.679996 2.191457 8.415677 2.171005 8.652165 1.092883 7.312323 4.346409 8.096607 2.553826 9.711422 0.000000 0.8414003 0.1275353 0.1107486 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8654 LenP2D= 28552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1095.87655685534 -1095.81627809240 0.060278762944 -1091.47687705523 4.339401037164 -1095.96158228895 -4.484705233717 -1096.29312816738 -0.331545878425 -1095.75693077891 0.536197388466 -1096.37642270448 -0.619491925568 -1096.42456788336 -0.048145178877 -1096.43715590458 -0.012588021223 -1096.43917143177 -0.002015527192 -1096.43925880425 -0.000087372482 -1096.43926657265 -0.000007768400 -1096.43926611915 0.000000453505 -1096.43927089972 -0.000004780568 -1096.43927746882 -0.000006569105 -1096.43929154209 -0.000014073267 -1096.43929440731 -0.000002865226 -1096.43926812258 0.000026284736 -1096.43926796890 0.000000153680 -1096.43926825893 -0.000000290029 -1096.43926836280 -0.000000103872 -1096.43926837912 -0.000000016320 -1096.43926838438 -0.000000005260 -1096.43926838497 -0.000000000589 -1096.43926838502 -0.000000000057 -1096.43926838499 0.000000000035 -1096.43926838 26 1.093342604399e+03 -5.834861116088e+03 2.009322625443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.84682697e-04 5.01396991e-04 1.22397649e-03 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.014106312 -0.063622877 0.000037068 0.014095820 0.063703301 0.000004632 -0.029544674 0.040685323 0.000015112 0.029705831 -0.040758605 0.000023304 -0.002031890 -0.049823619 -0.000013187 0.002095532 0.049890839 0.000021395 -0.009580545 -0.004522082 -0.000009145 0.009321451 0.004518085 -0.000063133 -0.003844820 -0.002807739 0.000071262 0.003921824 0.002923601 0.000078999 0.003764424 0.006899702 0.000080367 -0.003770092 -0.006970691 0.000060171 0.006039807 0.034274466 -0.000178135 -0.006001330 -0.034381210 -0.000138034 -0.002376271 -0.013689586 -0.000002058 0.002339448 0.013578775 -0.000010474 -0.005001716 0.005493590 0.000011813 0.005045972 -0.005542582 0.000029548 0.031857213 0.004265487 0.000016857 -0.031830006 -0.004069065 0.000037952 -0.002111905 0.021500963 -0.000029648 0.001944092 -0.021652594 -0.000033476 -0.001335589 -0.004281162 -0.000002918 0.001351226 0.004347158 -0.000004120 0.005610265 0.003220597 -0.000005606 -0.005597624 -0.003152660 -0.000005803 -0.007114708 -0.001595781 0.000005675 0.007154576 0.001568366 0.000001581 0.063703301 0.017287092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.46405429853 -1096.46408339931 -0.000029100785 -1096.46408241001 0.000000989305 -1096.46408372943 -0.000001319424 -1096.46408375864 -0.000000029208 -1096.46408377166 -0.000000013022 -1096.46408377209 -0.000000000423 -1096.46408377231 -0.000000000225 -1096.46408377234 -0.000000000030 -1096.46408377233 0.000000000015 -1096.46408377 10 1.091714623841e+03 -5.778839631968e+03 1.982468927010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827818 -18.827816 -18.827725 -18.827723 -18.805491 -18.805488 -14.238141 -14.238140 -10.041744 -10.041722 -10.013688 -10.013680 -9.984170 -9.984159 -9.983440 -9.983435 -9.975683 -9.975676 -9.973922 -9.973918 -9.969163 -9.969160 -1.137946 -1.137935 -1.000857 -0.999107 -0.983291 -0.983289 -0.862242 -0.855565 -0.801485 -0.775872 -0.754137 -0.750057 -0.702956 -0.689546 -0.643770 -0.640818 -0.596892 -0.586546 -0.567587 -0.544811 -0.528023 -0.511975 -0.496313 -0.496154 -0.493475 -0.493281 -0.477066 -0.469752 -0.458788 -0.445724 -0.442626 -0.442242 -0.439815 -0.422034 -0.422013 -0.407977 -0.400135 -0.390913 -0.386219 -0.376606 -0.362658 -0.359421 -0.298525 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0.796184 0.813840 0.821487 0.863631 0.884568 0.892455 0.898109 0.911674 0.929552 0.932877 0.961557 0.988521 1.016624 1.028155 1.034820 1.051918 1.060461 1.089570 1.091871 1.147598 1.149539 1.183552 1.199470 1.218525 1.284352 1.318154 1.351887 1.353934 1.400848 1.422614 1.524002 1.527570 1.604420 1.683256 1.728361 1.742655 22.171571 22.385762 22.442019 22.513968 22.529962 22.533934 22.562659 22.622397 22.659681 22.660734 22.683602 22.685332 22.735758 22.736791 31.315148 31.316545 41.422238 41.422720 41.487324 41.517735 41.530263 41.536258 29.116485 29.116486 29.116709 29.116709 29.116550 29.117046 22.046672 22.046679 15.952651 15.955145 15.953559 15.954389 15.951281 15.952553 15.951465 15.952020 15.953385 15.954159 15.952086 15.952655 15.953336 15.953704 2.502525 2.502615 2.587407 2.627213 2.820262 2.820261 1.609392 1.570533 1.761725 1.847120 1.656925 1.742814 1.875039 1.950720 2.021793 1.593779 1.602197 1.948732 1.667935 1.309005 2.469965 2.331737 1.698675 1.706434 1.620130 1.729564 1.586069 2.274869 2.364426 1.944087 1.248204 1.124158 1.269724 1.966807 1.789046 2.158174 1.552219 1.075455 1.798952 1.444977 1.433536 1.756068 1.749752 1.699995 1.950277 1.617351 1.935795 1.653364 2.393120 2.396070 2.583274 2.590661 2.382715 2.407944 2.016811 2.320893 2.468740 1.691598 1.580835 1.908664 1.984348 1.966705 2.825029 3.015789 1.923251 2.051067 1.635590 2.134436 1.611417 1.989683 1.816643 1.640417 2.130180 1.598999 2.274238 1.947211 2.139355 1.838752 1.991808 2.256894 1.236082 1.630376 2.754032 1.564340 1.939984 2.138174 1.284417 2.696738 1.334172 1.591646 1.504826 1.331688 2.432495 1.978775 1.495233 2.281378 1.345240 1.966411 1.720617 1.446853 1.650526 1.684400 1.517104 1.755824 1.465060 2.190515 1.840275 2.641051 2.255366 1.453684 2.011540 1.780560 1.605516 1.518050 2.192769 2.800404 2.376136 2.517104 1.519589 3.057612 2.350385 1.956585 2.492135 1.969963 1.596096 2.253848 2.593201 1.984869 2.530818 2.340961 2.767646 1.758920 2.996143 2.499391 2.908708 2.837020 2.946791 2.334878 2.571292 2.634221 2.456047 2.627170 2.359095 2.443376 2.307138 2.399984 2.321875 2.525326 2.374536 2.163718 2.273033 2.516853 2.537095 2.549873 2.295093 2.499533 2.636301 2.693981 2.579828 2.638899 2.628365 2.839432 2.836711 2.784140 2.686404 2.869069 2.943536 2.705327 3.073019 3.048605 3.063600 3.133376 2.979341 2.977915 2.746931 2.947931 2.794109 2.828373 3.940586 3.981780 2.959401 2.998328 4.854893 4.821414 5.140188 5.226521 5.358333 5.350339 57.415190 57.406979 57.416199 57.407747 57.402999 57.410372 57.414850 57.402789 57.400172 57.397403 57.395690 57.397126 57.387839 57.379615 80.067003 80.066893 105.851531 105.851550 105.845573 105.840836 105.838260 105.837650 1.091714623841D+03 PT2363S Tue Jun 6 20:17:13 2017 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 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.144563 -0.144506 -0.183342 -0.183271 -0.178676 -0.178645 0.028460 0.028508 0.283439 0.283222 0.285223 0.285171 -0.193136 -0.193239 -0.523448 -0.523376 -0.347967 -0.347953 0.420464 0.420366 -0.396946 -0.397007 0.343756 0.343760 0.302199 0.302142 0.304663 0.304702 0.00000 -18.80549 -14.23814 -14.23814 -10.04174 -10.04172 -10.01369 -10.01368 -9.98417 -9.98416 -9.98344 -9.98343 -9.97568 -9.97568 -9.97392 -9.97392 -9.96916 -9.96916 -1.13795 -1.13794 -1.00086 -0.99911 -0.98329 -0.98329 -0.86224 -0.85556 -0.80149 -0.77587 -0.75414 -0.75006 -0.70296 -0.68955 -0.64377 -0.64082 -0.59689 -0.58655 -0.56759 -0.54481 -0.52802 -0.51198 -0.49631 -0.49615 -0.49347 -0.49328 -0.47707 -0.46975 -0.45879 -0.44572 -0.44263 -0.44224 -0.43981 -0.42203 -0.42201 -0.40798 -0.40013 -0.39091 -0.38622 -0.37661 -0.36266 -0.35942 -0.29853 -0.29749 -0.29713 -0.29464 -0.29100 -0.28720 -0.28284 -0.28244 -0.26531 -0.26483 -0.26089 -0.25321 -0.18747 -0.17147 -0.15320 -0.13160 -0.09095 -0.08758 -0.03904 -0.02818 0.02688 0.03085 0.04518 0.07611 0.08534 0.09515 0.10129 0.10631 0.11121 0.11395 0.12002 0.12763 0.12853 0.13653 0.14832 0.15570 0.16939 0.17306 0.20126 0.20162 0.20334 0.20678 0.20744 0.21741 0.22747 0.23185 0.24335 0.25399 0.25439 0.25717 0.26436 0.27469 0.27818 0.28165 0.28743 0.29553 0.30081 0.31104 0.31321 0.31811 0.32267 0.32662 0.33510 0.33596 0.33845 0.35998 0.36359 0.36941 0.37433 0.37606 0.38625 0.40849 0.41578 0.41944 0.43824 0.43987 0.44253 0.46227 0.46517 0.47265 0.48132 0.49904 0.50766 0.51468 0.51772 0.52414 0.52833 0.53432 0.54938 0.55090 0.55530 0.57656 0.57778 0.58879 0.62017 0.63836 0.64334 0.64865 0.65082 0.65509 0.67460 0.70922 0.70933 0.71071 0.73426 0.74116 0.75483 0.76018 0.78089 0.79214 0.79618 0.81384 0.82149 0.86363 0.88457 0.89245 0.89811 0.91167 0.92955 0.93288 0.96156 0.98852 1.01662 1.02816 1.03482 1.05192 1.06046 1.08957 1.09187 1.14760 1.14954 1.18355 1.19947 1.21852 1.28435 1.31815 1.35189 1.35393 1.40085 1.42261 1.52400 1.52757 1.60442 1.68326 1.72836 1.74266 22.17157 22.38576 22.44202 22.51397 22.52996 22.53393 22.56266 22.62240 22.65968 22.66073 22.68360 22.68533 22.73576 22.73679 31.31515 31.31655 41.42224 41.42272 41.48732 41.51773 41.53026 41.53626 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82782 -18.82782 -18.82773 -18.82772 -18.80549 -18.80549 -14.23814 -14.23814 -10.04174 -10.04172 -10.01369 -10.01368 -9.98417 -9.98416 -9.98344 -9.98343 -9.97568 -9.97568 -9.97392 -9.97392 -9.96916 -9.96916 -1.13795 -1.13794 -1.00086 -0.99911 -0.98329 -0.98329 -0.86224 -0.85556 -0.80149 -0.77587 -0.75414 -0.75006 -0.70296 -0.68955 -0.64377 -0.64082 -0.59689 -0.58655 -0.56759 -0.54481 -0.52802 -0.51198 -0.49631 -0.49615 -0.49347 -0.49328 -0.47707 -0.46975 -0.45879 -0.44572 -0.44263 -0.44224 -0.43981 -0.42203 -0.42201 -0.40798 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13257 0.85910 0.98020 0.87000 1.34046 1.07042 0.94274 0.41612 0.21337 0.33971 1.13257 0.85910 0.98020 0.87000 1.34046 1.07042 0.94274 0.41612 0.21337 0.33971 1.13277 0.85880 0.99356 0.93017 1.13615 1.11431 1.03160 0.31786 0.30823 0.36460 1.13277 0.85880 0.99356 0.93017 1.13616 1.11429 1.03160 0.31787 0.30822 0.36460 1.13278 0.85879 0.99441 0.92950 1.36316 0.88855 1.02953 0.43785 0.18445 0.36156 1.13278 0.85879 0.99441 0.92950 1.36316 0.88854 1.02953 0.43785 0.18445 0.36156 1.15966 0.83046 0.89505 0.64539 0.99801 0.94859 0.96219 0.16786 0.05695 0.31048 1.15966 0.83046 0.89505 0.64540 0.99801 0.94859 0.96218 0.16786 0.05695 0.31048 1.17434 0.81368 0.75002 0.50999 0.91999 0.91404 0.77619 -0.08890 -0.29020 0.23004 1.17434 0.81368 0.75002 0.50999 0.91999 0.91404 0.77619 -0.08890 -0.29021 0.23004 1.17437 0.81368 0.75433 0.50701 0.91671 0.92411 0.75923 -0.05604 -0.29044 0.22005 1.17437 0.81368 0.75433 0.50701 0.91671 0.92411 0.75923 -0.05603 -0.29044 0.22005 1.17455 0.81361 0.78517 0.38976 0.93328 0.86908 0.68856 0.26701 0.09098 0.18162 1.17455 0.81361 0.78517 0.38976 0.93328 0.86908 0.68856 0.26701 0.09098 0.18162 1.17436 0.81387 0.75511 0.60967 0.91555 0.98566 0.71541 0.15653 0.19078 0.17995 1.17436 0.81387 0.75511 0.60967 0.91555 0.98566 0.71541 0.15652 0.19078 0.17995 1.17438 0.81395 0.75541 0.58061 0.91383 0.97232 0.72493 0.02899 0.17461 0.20443 1.17438 0.81395 0.75541 0.58061 0.91383 0.97232 0.72492 0.02899 0.17461 0.20443 1.17442 0.81389 0.76902 0.38559 0.79349 0.94688 0.82441 -0.07870 -0.26044 0.22433 1.17442 0.81389 0.76903 0.38559 0.79349 0.94688 0.82441 -0.07870 -0.26044 0.22433 1.17439 0.81398 0.75657 0.59115 0.96088 0.92459 0.72310 0.14525 0.08207 0.20534 1.17439 0.81398 0.75657 0.59115 0.96088 0.92459 0.72311 0.14525 0.08207 0.20534 0.49903 0.16055 0.49903 0.16055 0.50692 0.19115 0.50692 0.19115 0.50437 0.19362 0.50437 0.19362 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 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.164687 -0.164687 -0.188058 -0.188060 -0.180568 -0.180569 0.025348 0.025349 0.290811 0.290813 0.276983 0.276975 -0.193621 -0.193621 -0.496886 -0.496879 -0.343465 -0.343464 0.407120 0.407114 -0.377334 -0.377330 0.340420 0.340421 0.301928 0.301928 0.302008 0.302010 0.00000 3.56253291e-05 1.25463189e-05 -2.57202877e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 0.0000 0.0001 -174.6274 -130.8782 -121.2766 -19.7422 -0.0030 -0.0004 -32.3666 11.3825 20.9841 -19.7422 -0.0030 -0.0004 0.0137 -0.0040 0.0058 0.0019 -0.0004 0.0008 0.0017 -0.0013 0.0024 0.0037 -12321.1568 -1605.9892 -117.8989 -287.5423 -0.0285 -158.6351 -0.0389 0.0442 -0.0403 -1845.8811 -1501.5179 -281.1383 -0.0243 0.0009 21.6117 0 -1096.4640838 5.495E-9 2.975E-5 -24.0637881,8.4626112,15.6011769,-14.6778617,-0.0022245,-0.0003267 C01 [X(C14H6N2O6)] 0.0000356 0.0000125 -0.0000026 @ -0.000009681 -0.000019341 0.000002556 0.000009282 0.000019209 0.000006161 0.000020611 0.000014536 0.000005278 -0.000023228 0.000000149 -0.000014172 0.000011345 0.000024311 0.000005779 -0.000005532 -0.000037689 -0.000013919 -0.000120296 -0.000024986 -0.000015642 0.000121006 0.000024930 0.000040140 -0.000025094 0.000025110 0.000001594 0.000024863 -0.000025069 0.000006886 -0.000016925 0.000003315 0.000006173 0.000017144 -0.000003212 0.000002010 -0.000025486 -0.000055786 -0.000006397 0.000025414 0.000055560 -0.000017898 0.000016477 0.000012359 0.000000151 -0.000020446 -0.000013009 -0.000001144 0.000067709 0.000014555 0.000000066 -0.000068175 -0.000015202 0.000000517 0.000045721 0.000047128 0.000003928 -0.000039562 -0.000045462 -0.000010681 -0.000038530 -0.000032804 0.000000647 0.000034829 0.000031655 -0.000001600 0.000001454 -0.000001790 0.000000001 -0.000001633 0.000000651 -0.000000188 -0.000010020 0.000008885 -0.000000128 0.000009699 -0.000008696 -0.000000034 0.000018626 0.000029087 -0.000000096 -0.000019572 -0.000028393 0.000000013 292.1595999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074145 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H6N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.1595999999998 0 1 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3595.inp" -scrdir="/scratch/" chk=000074145-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 000074145 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000030 0.000548 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.071018e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.1920224782 232 552 232 76 76 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 28 28 28 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 0 292.1595999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.516608 0.000000 6.411884 7.016575 0.000000 7.016538 6.411881 12.257881 0.000000 4.952820 7.383400 2.282169 11.564932 0.000000 7.383375 4.952788 11.564930 2.282210 11.298513 0.000000 5.171884 6.521776 1.289221 11.292957 1.287751 10.781234 0.000000 6.521756 5.171875 11.292967 1.289233 10.781249 1.287761 10.398585 0.000000 2.413308 3.699299 4.804587 7.505734 4.184319 7.114209 3.787238 6.634338 0.000000 3.699298 2.413307 7.505758 4.804571 7.114238 4.184290 6.634353 3.787224 2.929976 0.000000 3.700945 2.412445 5.017832 7.365433 5.025743 6.547552 4.292003 6.320157 1.426408 2.560887 0.000000 2.412444 3.700946 7.365450 5.017803 6.547583 5.025717 6.320171 4.291986 2.560888 1.426408 2.932713 0.000000 1.268166 4.248442 6.130176 6.479943 5.101533 6.499505 4.997941 5.790238 1.496936 2.548055 2.548708 1.498503 0.000000 4.248442 1.268167 6.479973 6.130165 6.499533 5.101501 5.790255 4.997929 2.548056 1.496935 1.498503 2.548709 2.980276 0.000000 2.840290 4.870720 3.644467 8.855515 2.771041 8.527839 2.493887 8.026231 1.413871 4.343733 2.459189 3.850645 2.504737 3.839530 0.000000 4.870720 2.840289 8.855542 3.644459 8.527869 2.771010 8.026248 2.493875 4.343734 1.413872 3.850644 2.459191 3.839531 2.504736 5.757547 0.000000 4.874411 2.843504 4.175446 8.621045 4.805800 7.573721 3.785116 7.507801 2.461908 3.854905 1.417190 4.349815 3.842383 2.511181 2.839704 5.013947 0.000000 2.843501 4.874414 8.621059 4.175411 7.573752 4.805783 7.507813 3.785100 3.854907 2.461912 4.349816 1.417191 2.511180 3.842386 5.013947 2.839709 5.766961 0.000000 4.243103 5.059007 2.381401 9.891287 2.383224 9.302107 1.492822 8.956430 2.423739 5.176760 2.799188 4.984570 3.788605 4.297497 1.404318 6.556184 2.423364 6.255974 0.000000 5.058991 4.243098 9.891297 2.381395 9.302124 2.383218 8.956432 1.492819 5.176748 2.423729 4.984559 2.799174 4.297482 3.788597 6.556170 1.404315 6.255964 2.423353 7.534041 0.000000 5.105420 4.248484 2.770850 9.815732 3.654333 8.909112 2.501985 8.758067 2.842246 5.011233 2.450359 5.214843 4.339066 3.809459 2.471336 6.274203 1.405319 6.599428 1.414661 7.434918 0.000000 4.248481 5.105426 9.815751 2.770815 8.909143 3.654324 8.758081 2.501973 5.011236 2.842252 5.214847 2.450361 3.809459 4.339071 6.274204 2.471344 6.599431 1.405319 7.434931 1.414658 7.602430 0.000000 2.519935 5.837109 3.993616 9.186075 2.453313 9.111240 2.715482 8.479194 2.178995 4.974915 3.451988 4.193996 2.707410 4.724022 1.093531 6.370580 3.933227 5.134594 2.181588 6.987623 3.462354 6.489682 0.000000 5.837112 2.519939 9.186112 3.993616 9.111274 2.453275 8.479217 2.715471 4.974921 2.179000 4.194002 3.451993 4.724026 2.707415 6.370585 1.093531 5.134601 3.933233 6.987644 2.181589 6.489688 3.462362 7.100065 0.000000 5.825665 2.489828 4.855107 8.745114 5.787592 7.433234 4.681452 7.554497 3.441748 4.167479 2.161844 4.954591 4.708396 2.682007 3.933287 5.101476 1.093945 6.352429 3.428668 6.445639 2.183221 7.003799 5.026811 4.985758 0.000000 2.489825 5.825668 8.745121 4.855070 7.433264 5.787579 7.554506 4.681439 4.167480 3.441751 4.954591 2.161846 2.682007 4.708399 5.101475 3.933292 6.352428 1.093945 6.445645 3.428659 7.003794 2.183221 4.985750 5.026817 7.059907 0.000000 6.168510 4.931710 2.420016 10.790139 3.970401 9.758054 2.692341 9.693931 3.934579 5.997270 3.453720 6.287131 5.431156 4.700996 3.447394 7.200412 2.191452 7.679991 2.171005 8.415661 1.092881 8.652162 4.346404 7.312324 2.553819 8.096601 0.000000 4.931714 6.168516 10.790159 2.419969 9.758091 3.970397 9.693949 2.692328 5.997277 3.934586 6.287137 3.453726 4.701002 5.431162 7.200418 3.447401 7.679996 2.191458 8.415677 2.171005 8.652165 1.092883 7.312323 4.346408 8.096607 2.553826 9.711422 0.000000 C14H6N2O6 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 0 292.1595999999998 AuxInfo=1/0/N:21,22,17,18,15,16,19,20,11,12,9,10,14,13,7,8,2,1,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:28O1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s3s5;s4s6;;;s9;s10;s1s9s12;s2s10s11;s9;s10;s11;s12;s7s15;s8s16;s17s19;s18s20;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8414004 0.1275353 0.1107486 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= 10440 NPrTT= 55758 LenC2= 8654 LenP2D= 28552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.60D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1095.86075257978 -1095.79629864583 0.064453933950 -1091.37884122039 4.417457425443 -1095.88846577432 -4.509624553930 -1096.23456041170 -0.346094637379 -1095.94494159215 0.289618819545 -1096.41255826034 -0.467616668183 -1096.43886398853 -0.026305728194 -1096.46162504637 -0.022761057844 -1096.46388608121 -0.002261034835 -1096.46410140893 -0.000215327721 -1096.46410418800 -0.000002779068 -1096.46404951160 0.000054676401 -1096.46367492584 0.000374585757 -1096.46406179199 -0.000386866154 -1096.46408972157 -0.000027929574 -1096.46409451919 -0.000004797620 -1096.46409470270 -0.000000183516 -1096.46409480418 -0.000000101477 -1096.46409480598 -0.000000001795 -1096.46409480815 -0.000000002170 -1096.46409480886 -0.000000000712 -1096.46409480886 -0.000000000003 -1096.46409480886 -0.000000000002 -1096.46409481 24 1.091714563368e+03 -5.778839546776e+03 1.982468866120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778160. IVT= 183702 IEndB= 183702 NGot= 4160749568 MDV= 3795295961 LenX= 3795295961 LenY= 3795241696 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603086. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.36D-14 1.15D-09 XBig12= 1.05D+03 1.94D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.36D-14 1.15D-09 XBig12= 8.21D+02 4.83D+00. 84 vectors produced by pass 2 Test12= 1.36D-14 1.15D-09 XBig12= 2.51D+00 1.91D-01. 84 vectors produced by pass 3 Test12= 1.36D-14 1.15D-09 XBig12= 5.74D-03 1.01D-02. 83 vectors produced by pass 4 Test12= 1.36D-14 1.15D-09 XBig12= 1.47D-06 1.39D-04. 33 vectors produced by pass 5 Test12= 1.36D-14 1.15D-09 XBig12= 1.21D-10 1.11D-06. 2 vectors produced by pass 6 Test12= 1.36D-14 1.15D-09 XBig12= 6.29D-14 2.85D-08. 1 vectors produced by pass 7 Test12= 1.36D-14 1.15D-09 XBig12= 3.98D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 455 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.556 -4.934 212.978 -0.002 0.008 66.548 619.428 -8.366 700.227 -0.003 0.032 101.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649.200S Tue Jun 6 20:20:52 2017 -18.82782 -18.82782 -18.82772 -18.82772 -18.80549 -18.80549 -14.23814 -14.23814 -10.04174 -10.04172 -10.01369 -10.01368 -9.98417 -9.98416 -9.98344 -9.98344 -9.97568 -9.97568 -9.97392 -9.97392 -9.96916 -9.96916 -1.13795 -1.13794 -1.00086 -0.99911 -0.98329 -0.98329 -0.86224 -0.85557 -0.80149 -0.77587 -0.75414 -0.75006 -0.70296 -0.68955 -0.64377 -0.64082 -0.59689 -0.58655 -0.56759 -0.54481 -0.52802 -0.51198 -0.49631 -0.49615 -0.49348 -0.49328 -0.47707 -0.46975 -0.45879 -0.44572 -0.44263 -0.44224 -0.43982 -0.42203 -0.42201 -0.40798 -0.40013 -0.39091 -0.38622 -0.37661 -0.36266 -0.35942 -0.29853 -0.29749 -0.29713 -0.29464 -0.29100 -0.28720 -0.28284 -0.28244 -0.26531 -0.26483 -0.26089 -0.25321 -0.18747 -0.17147 -0.15321 -0.13160 -0.09095 -0.08758 -0.03905 -0.02818 0.02688 0.03084 0.04518 0.07611 0.08534 0.09515 0.10128 0.10631 0.11121 0.11395 0.12002 0.12763 0.12852 0.13653 0.14832 0.15570 0.16939 0.17306 0.20125 0.20161 0.20333 0.20678 0.20744 0.21741 0.22747 0.23185 0.24334 0.25399 0.25439 0.25716 0.26436 0.27470 0.27818 0.28165 0.28743 0.29552 0.30081 0.31104 0.31320 0.31810 0.32266 0.32662 0.33510 0.33596 0.33845 0.35998 0.36359 0.36941 0.37432 0.37605 0.38625 0.40849 0.41578 0.41944 0.43824 0.43987 0.44253 0.46227 0.46517 0.47265 0.48132 0.49904 0.50766 0.51468 0.51772 0.52414 0.52833 0.53431 0.54938 0.55090 0.55530 0.57656 0.57778 0.58879 0.62017 0.63836 0.64334 0.64865 0.65082 0.65509 0.67460 0.70922 0.70933 0.71071 0.73426 0.74116 0.75483 0.76018 0.78089 0.79214 0.79618 0.81384 0.82149 0.86363 0.88457 0.89246 0.89811 0.91167 0.92955 0.93288 0.96155 0.98852 1.01662 1.02815 1.03482 1.05192 1.06046 1.08958 1.09187 1.14760 1.14954 1.18355 1.19947 1.21852 1.28435 1.31815 1.35189 1.35393 1.40085 1.42261 1.52400 1.52757 1.60442 1.68326 1.72836 1.74265 22.17157 22.38576 22.44202 22.51397 22.52996 22.53393 22.56266 22.62240 22.65968 22.66073 22.68360 22.68533 22.73576 22.73679 31.31515 31.31655 41.42224 41.42272 41.48732 41.51773 41.53026 41.53626 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 28 O O O O O O N N C C C C C C C C C C C C C C H H H H H H -0.164684 -0.164684 -0.188058 -0.188061 -0.180567 -0.180567 0.025347 0.025348 0.290793 0.290795 0.276982 0.276975 -0.193613 -0.193614 -0.496891 -0.496884 -0.343475 -0.343474 0.407137 0.407132 -0.377339 -0.377335 0.340425 0.340426 0.301931 0.301931 0.302010 0.302012 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 16 17 18 19 20 21 22 O O O O O O N N C C C C C C C C C C C C C C -0.164684 -0.164684 -0.188058 -0.188061 -0.180567 -0.180567 0.025347 0.025348 0.290793 0.290795 0.276982 0.276975 -0.193613 -0.193614 -0.156466 -0.156458 -0.041544 -0.041543 0.407137 0.407132 -0.075329 -0.075323 0.00000 3.51777605e-05 1.48676216e-05 -1.99739162e-06 3.39555641e+02 -4.93363087e+00 2.12977743e+02 -1.76633630e-03 8.05283106e-03 6.65478014e+01 -0.0012 -0.0008 0.0010 2.7319 6.1699 11.3163 28.6176 44.1909 49.8513 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 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|A|A|A 28.6176 44.1909 49.8392 84.2668 86.1723 103.4407 142.4975 157.0896 161.5746 227.3463 239.8390 267.3871 285.8485 302.1382 321.7608 406.2130 412.7563 426.6725 447.1326 448.6402 461.3697 496.4324 504.4725 512.8719 548.5802 632.2102 638.7588 654.6817 677.3493 686.8669 686.9979 711.4162 726.3519 738.9679 767.7297 777.0811 847.8625 857.3059 890.7534 917.3157 955.2739 959.6024 982.7035 988.7527 1020.3960 1020.9929 1057.1461 1070.1156 1109.8167 1113.1300 1156.0831 1172.7529 1206.1063 1209.2097 1220.8816 1248.6463 1266.4011 1298.3540 1375.1535 1378.8898 1399.8775 1415.4401 1416.7468 1433.6492 1462.2125 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