Gaussian 09 GINC-KIMIK2077 CBGUSER 000069067 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30426.inp" -scrdir="/scratch/" chk=000069067.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069067 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 16 16 16 16 12 12 12 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 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 R31 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 7 15 8 16 15 16 6 7 9 8 10 11 12 13 19 14 20 14 21 13 22 23 24 17 18 25 26 27 28 29 30 1.3657 1.4027 1.366 1.4026 1.2239 1.2239 1.4153 1.4044 1.4044 1.4044 1.4043 1.3953 1.3952 1.3952 1.0876 1.3952 1.0876 1.3917 1.0868 1.3917 1.0867 1.0861 1.0861 1.5 1.4999 1.0927 1.0937 1.0927 1.0926 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 7 8 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 1 1 3 2 2 4 15 15 15 25 25 26 16 16 16 28 28 29 1 2 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 9 9 8 10 10 5 11 11 6 12 12 13 19 19 14 20 20 14 21 21 13 22 22 12 23 23 11 24 24 3 17 17 4 18 18 25 26 27 26 27 27 28 29 30 29 30 30 113.9416 113.9348 119.2773 119.2789 121.4438 119.2716 119.2707 121.4577 121.3664 117.95 120.6836 121.3692 117.946 120.6848 120.6764 121.3259 117.9973 120.6845 121.3247 117.9903 120.0356 120.4259 119.5385 120.0401 120.4288 119.531 120.0483 119.9515 120.0001 120.0483 119.9516 120.0001 125.9286 109.8548 124.2165 125.9381 109.8466 124.2152 109.7391 109.3697 109.7165 108.6433 110.6727 108.6699 109.7436 109.374 109.7197 108.6303 110.6757 108.6679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 16 16 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 7 7 15 15 8 8 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 5 11 3 17 6 12 4 18 8 10 8 10 1 11 1 11 13 19 13 19 2 12 2 12 14 20 14 20 14 21 14 21 13 22 13 22 12 23 12 23 11 24 11 24 10 24 10 24 9 23 9 23 25 26 27 25 26 27 28 29 30 28 29 30 89.9616 -90.0105 -0.1012 -179.9965 90.0368 -90.0015 -0.1083 -179.9937 179.9953 0.0054 -0.0054 -179.9953 -179.9768 -0.0054 0.0239 179.9953 0.0242 -179.7343 -179.9765 0.265 179.9422 -0.0185 -0.0681 179.9712 -0.0003 -179.7474 -179.99 0.2628 179.9726 -0.0887 0.0003 179.939 -179.9382 -0.0279 0.0238 179.9341 -0.0192 -179.9388 179.7472 -0.1724 -0.0049 -179.929 179.7505 -0.1736 0.0049 179.9289 -179.9344 -0.0103 -0.0049 179.9147 -179.916 0.0036 -60.6024 -179.6907 61.202 119.5002 0.4119 -118.6954 -60.6009 -179.6786 61.2121 119.5113 0.4336 -118.6757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7876 LenP2D= 26016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00142 0.00767 0.01591 0.01648 0.01972 0.01977 0.01997 0.02082 0.02091 0.02094 0.02105 0.02118 0.02140 0.02162 0.02168 0.02180 0.02188 0.02239 0.02360 0.02832 0.04221 0.04607 0.07063 0.07273 0.07455 0.07466 0.14305 0.15089 0.16000 0.16000 0.16000 0.16001 0.16018 0.16067 0.16111 0.16302 0.16509 0.16569 0.22059 0.22101 0.22171 0.23525 0.23769 0.24087 0.24945 0.24999 0.25001 0.25039 0.25400 0.26916 0.31734 0.32375 0.34069 0.34391 0.34441 0.34503 0.34527 0.34535 0.34663 0.35047 0.35098 0.35114 0.35265 0.35268 0.36511 0.40226 0.41060 0.42000 0.42810 0.44063 0.44330 0.44996 0.45594 0.45681 0.46142 0.46651 0.47208 0.49419 0.51682 0.66196 0.71370 0.90954 0.93707 RFO step: Lambda=-1.84258090D-07. 1 2 3 0.00203164 0.00000282 0.00000000 0.00000106 0.00000028 0.00000028 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 R31 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 A49 A50 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 2.69900 2.67259 2.69898 2.67258 2.35544 2.35544 2.73429 2.72407 2.70728 2.72405 2.70728 2.64105 2.64104 2.63581 2.06388 2.63580 2.06388 2.70001 2.05913 2.70000 2.05914 2.06945 2.06945 2.85851 2.85852 2.08581 2.07736 2.08575 2.08580 2.07736 2.08575 2.19553 2.19540 2.05638 2.08991 2.13689 2.05637 2.08992 2.13689 1.96831 2.18423 2.13065 1.96839 2.18412 2.13067 2.09575 2.07495 2.11249 2.09574 2.07494 2.11251 2.07211 2.10649 2.10459 2.07210 2.10650 2.10458 2.12156 2.09428 2.06735 2.12157 2.09428 2.06733 2.17983 1.89540 2.20795 2.17979 1.89543 2.20797 1.92270 1.91110 1.92303 1.91634 1.87383 1.91659 1.92276 1.91106 1.92299 1.91637 1.87383 1.91657 -3.14100 0.00030 -0.00106 3.14025 -3.13649 0.00545 -0.00139 3.14009 -3.14155 0.00002 0.00003 -3.14158 3.14114 -0.00018 -0.00045 3.14142 0.00010 -3.14156 -3.14150 0.00003 -3.14142 -0.00016 0.00020 3.14146 0.00013 -3.14159 -3.14149 -0.00002 -3.14110 0.00095 0.00019 -3.14095 3.14136 -0.00017 0.00014 -3.14139 -0.00013 3.14153 3.14153 0.00001 -0.00013 3.14152 -3.14159 0.00006 -0.00003 3.14151 3.14111 -0.00053 0.00001 3.14154 3.14154 -0.00012 -1.03521 3.13875 1.02902 2.10610 -0.00312 -2.11286 -1.03489 3.13903 1.02936 2.10659 -0.00268 -2.11235 0.00004 -0.00019 0.00007 -0.00018 0.00005 0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00003 0.00005 -0.00008 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00061 0.00017 -0.00059 0.00012 0.00012 -0.00019 0.00002 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 0.00006 -0.00003 0.00005 -0.00002 -0.00002 0.00008 0.00006 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00012 0.00025 -0.00007 0.00008 -0.00001 -0.00006 0.00008 -0.00002 0.00018 -0.00021 0.00003 0.00009 -0.00010 0.00001 0.00000 -0.00008 0.00007 0.00001 -0.00007 0.00006 0.00001 -0.00037 0.00037 0.00001 -0.00038 0.00037 -0.00005 0.00014 -0.00009 -0.00006 0.00014 -0.00008 0.00008 0.00038 -0.00046 0.00014 0.00034 -0.00048 0.00016 -0.00004 -0.00003 -0.00001 0.00011 -0.00019 0.00015 -0.00002 -0.00004 0.00000 0.00010 -0.00020 -0.00267 -0.00274 0.00152 0.00167 -0.00285 -0.00297 0.00138 0.00149 -0.00027 -0.00009 -0.00010 0.00008 0.00026 0.00031 0.00008 0.00014 -0.00014 -0.00005 0.00005 0.00013 0.00015 0.00027 -0.00003 0.00008 -0.00017 -0.00009 0.00002 0.00009 -0.00020 -0.00040 -0.00027 -0.00047 -0.00007 -0.00022 -0.00020 -0.00035 0.00021 0.00009 0.00013 0.00000 0.00022 0.00006 0.00015 -0.00002 -0.00001 0.00015 0.00019 0.00035 -0.00005 0.00007 0.00010 0.00023 0.00199 0.00193 0.00221 0.00214 0.00208 0.00236 0.00206 0.00198 0.00225 0.00216 0.00208 0.00236 0.00004 -0.00015 0.00004 -0.00015 0.00002 0.00002 0.00006 -0.00007 -0.00001 -0.00006 -0.00001 0.00001 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00011 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00012 -0.00010 -0.00001 0.00011 -0.00010 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00005 0.00002 -0.00007 0.00004 0.00003 -0.00007 0.00009 -0.00011 0.00000 -0.00001 0.00007 -0.00005 0.00010 -0.00010 0.00000 -0.00002 0.00007 -0.00005 0.00031 0.00041 -0.00028 -0.00018 0.00000 0.00008 -0.00029 -0.00018 0.00027 0.00009 0.00007 -0.00011 -0.00004 -0.00013 0.00016 0.00007 0.00004 0.00005 -0.00016 -0.00015 -0.00004 -0.00012 0.00014 0.00006 0.00002 0.00005 -0.00017 -0.00014 -0.00003 -0.00019 0.00007 -0.00008 -0.00003 -0.00015 0.00006 -0.00006 -0.00011 -0.00002 -0.00012 -0.00002 -0.00009 0.00003 -0.00012 0.00000 0.00004 -0.00007 0.00020 0.00008 0.00007 -0.00003 0.00019 0.00009 0.00059 0.00061 0.00073 0.00070 0.00072 0.00084 0.00054 0.00056 0.00069 0.00066 0.00068 0.00080 0.00018 -0.00076 0.00021 -0.00074 0.00014 0.00014 -0.00013 -0.00005 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00011 0.00010 -0.00004 -0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00014 -0.00005 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00015 -0.00019 0.00005 0.00005 -0.00008 0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00026 0.00026 0.00000 -0.00027 0.00027 -0.00004 0.00010 -0.00006 -0.00005 0.00009 -0.00004 0.00013 0.00040 -0.00054 0.00018 0.00037 -0.00055 0.00025 -0.00015 -0.00003 -0.00002 0.00018 -0.00024 0.00024 -0.00011 -0.00004 -0.00002 0.00018 -0.00025 -0.00236 -0.00233 0.00124 0.00149 -0.00285 -0.00289 0.00109 0.00131 0.00000 -0.00001 -0.00002 -0.00003 0.00021 0.00018 0.00023 0.00020 -0.00009 0.00000 -0.00011 -0.00002 0.00011 0.00014 0.00011 0.00015 -0.00015 -0.00004 -0.00015 -0.00004 -0.00023 -0.00059 -0.00020 -0.00055 -0.00010 -0.00038 -0.00014 -0.00041 0.00010 0.00007 0.00000 -0.00002 0.00014 0.00009 0.00003 -0.00002 0.00004 0.00008 0.00039 0.00043 0.00002 0.00004 0.00029 0.00032 0.00258 0.00253 0.00294 0.00284 0.00279 0.00320 0.00260 0.00254 0.00294 0.00282 0.00276 0.00316 2.69918 2.67183 2.69919 2.67184 2.35558 2.35558 2.73416 2.72402 2.70728 2.72402 2.70728 2.64107 2.64108 2.63580 2.06387 2.63580 2.06387 2.69997 2.05917 2.69997 2.05917 2.06942 2.06942 2.85862 2.85862 2.08578 2.07734 2.08577 2.08577 2.07734 2.08578 2.19553 2.19554 2.05633 2.08997 2.13688 2.05633 2.08997 2.13689 1.96846 2.18404 2.13069 1.96845 2.18404 2.13069 2.09575 2.07493 2.11250 2.09575 2.07493 2.11250 2.07210 2.10623 2.10485 2.07210 2.10623 2.10485 2.12152 2.09437 2.06729 2.12152 2.09437 2.06729 2.17997 1.89580 2.20742 2.17997 1.89580 2.20741 1.92295 1.91095 1.92300 1.91633 1.87401 1.91635 1.92300 1.91095 1.92296 1.91635 1.87401 1.91632 3.13982 -0.00202 0.00018 -3.14144 -3.13934 0.00256 -0.00029 3.14140 -3.14155 0.00001 0.00001 3.14158 3.14135 0.00000 -0.00021 -3.14156 0.00001 -3.14156 3.14157 0.00001 -3.14131 -0.00002 0.00031 -3.14158 -0.00001 3.14156 3.14155 -0.00006 -3.14133 0.00036 -0.00001 -3.14151 3.14126 -0.00055 0.00000 3.14138 -0.00003 -3.14158 3.14154 -0.00002 0.00000 -3.14158 -3.14157 0.00004 0.00001 3.14159 3.14150 -0.00010 0.00003 3.14158 -3.14136 0.00020 -1.03264 3.14128 1.03196 2.10893 -0.00033 -2.10966 -1.03229 3.14157 1.03230 2.10940 0.00008 -2.10919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000028 0.007140 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.770535e-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 R31 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 7 15 8 16 15 16 6 7 9 8 10 11 12 13 19 14 20 14 21 13 22 23 24 17 18 25 26 27 28 29 30 1.4283 1.4143 1.4282 1.4143 1.2464 1.2464 1.4469 1.4415 1.4326 1.4415 1.4326 1.3976 1.3976 1.3948 1.0922 1.3948 1.0922 1.4288 1.0896 1.4288 1.0897 1.0951 1.0951 1.5127 1.5127 1.1038 1.0993 1.1037 1.1038 1.0993 1.1037 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 7 8 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 1 1 3 2 2 4 15 15 15 25 25 26 16 16 16 28 28 29 1 2 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 9 9 8 10 10 5 11 11 6 12 12 13 19 19 14 20 20 14 21 21 13 22 22 12 23 23 11 24 24 3 17 17 4 18 18 25 26 27 26 27 27 28 29 30 29 30 30 125.7945 125.7871 117.822 119.7433 122.4347 117.8216 119.7437 122.4348 112.7757 125.1471 122.0771 112.7807 125.1411 122.0782 120.0775 118.8857 121.0368 120.0769 118.8854 121.0376 118.7232 120.6929 120.5839 118.7229 120.6936 120.5835 121.5565 119.9932 118.4502 121.5571 119.9934 118.4495 124.8953 108.5984 126.5063 124.8927 108.6002 126.5071 110.1626 109.4978 110.1813 109.7984 107.3624 109.8125 110.1659 109.4958 110.1795 109.7998 107.3627 109.8114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 7 7 16 16 8 8 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 7 7 15 15 8 8 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 5 11 3 17 6 12 4 18 8 10 8 10 1 11 1 11 13 19 13 19 2 12 2 12 14 20 14 20 14 21 14 21 13 22 13 22 12 23 12 23 11 24 11 24 10 24 10 24 9 23 9 23 25 26 27 25 26 27 28 29 30 28 29 180.0338 0.0175 -0.0609 -180.0767 -179.7076 0.3122 -0.0795 179.9138 -179.9975 0.0011 0.002 180.0005 179.9739 -0.0104 -0.0256 -180.0099 0.006 -179.998 180.0055 0.0015 -179.99 -0.009 0.0114 -180.0076 0.0076 180.0002 180.0062 -0.0013 -179.9716 0.0543 0.0107 -179.9634 179.9865 -0.0098 0.0079 180.0117 -0.0074 -180.0037 179.9967 0.0004 -0.0075 -180.0044 -180.0 0.0032 -0.0016 179.9953 179.9726 -0.0305 0.0005 179.9968 -180.0033 -0.0069 -59.3133 179.8372 58.9583 120.6706 -0.179 -121.0579 -59.2946 179.8532 58.9782 120.6986 -0.1536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079284 0.000000 2.340937 6.474305 0.000000 6.475887 2.341015 5.995305 0.000000 2.415434 3.694079 3.334243 4.337465 0.000000 3.693891 2.415661 4.335677 3.335416 1.415311 0.000000 1.365742 4.848180 2.687382 5.348333 1.404402 2.433009 0.000000 4.847870 1.365984 5.346095 2.687486 2.432921 1.404383 3.712165 0.000000 2.848063 4.154170 3.666914 4.730067 1.404356 2.432989 2.449957 2.788799 0.000000 4.153879 2.848501 4.728169 3.667973 2.432871 1.404336 2.788747 2.450089 3.712084 0.000000 2.366091 5.068387 3.301748 5.553377 2.432913 2.808764 1.395286 4.213074 3.723926 2.414163 0.000000 5.067941 2.366173 5.551012 3.301666 2.808603 2.432834 4.212934 1.395198 2.414163 3.723925 5.060834 0.000000 4.243021 3.644076 4.822954 4.296727 2.432748 2.808577 3.723835 2.414025 1.395243 4.212841 4.865604 1.391714 0.000000 3.643914 4.243461 4.295732 4.824734 2.808555 2.432828 2.414046 3.723974 4.212841 1.395243 1.391714 4.865604 5.060622 0.000000 1.402688 6.730955 1.223857 6.650843 3.191677 4.427899 2.321119 5.503911 3.425279 4.893578 3.140989 5.632808 4.739816 4.373489 0.000000 6.731733 1.402605 6.650122 1.223919 4.428861 3.192375 5.505206 2.321162 4.894603 3.426124 5.634298 3.140837 4.373959 4.741053 7.143288 0.000000 2.376281 8.109617 2.410889 8.066125 4.487777 5.813092 3.626783 6.831237 4.445844 6.328718 4.425930 6.792950 5.720108 5.745635 1.499990 8.571198 0.000000 8.110133 2.376035 8.065441 2.410863 5.813698 4.488176 6.832196 3.626753 6.329396 4.446520 6.794145 4.425745 5.745878 5.721139 8.571109 1.499918 10.017806 0.000000 2.553769 5.240793 3.460618 5.701658 2.177919 3.430333 2.715806 3.875908 1.087615 4.605989 4.105258 3.385430 2.134085 4.874309 2.986601 5.950956 3.702128 7.400183 0.000000 5.240452 2.554274 5.699403 3.460797 3.430189 2.177846 3.875803 2.716003 4.606012 1.087565 3.385332 4.105352 4.874372 2.133967 5.949725 2.987027 7.399314 3.702591 5.569250 0.000000 2.599762 6.130570 3.481975 6.533557 3.418831 3.895500 2.159559 5.299829 4.606252 3.396029 1.086761 6.122561 5.835795 2.146911 3.222053 6.655315 4.289444 7.772591 4.807492 4.272714 0.000000 6.130077 2.599772 6.531055 3.481143 3.895319 3.418755 5.299669 2.159494 3.395959 4.606308 6.122569 1.086741 2.146815 5.835835 6.653712 3.221430 7.771232 4.288946 4.272737 4.807688 7.191774 0.000000 4.890391 4.515524 5.405518 5.053391 3.414887 3.894696 4.600926 3.398448 2.153959 5.298951 5.831515 2.151301 1.086120 6.119962 5.272725 5.179222 6.044299 6.498381 2.448144 5.945105 6.751722 2.470430 0.000000 4.515430 4.890806 5.052533 5.407095 3.894673 3.414937 3.398491 4.601059 5.298951 2.153959 2.151300 5.831515 6.119962 1.086119 5.178872 5.273882 6.498233 6.045347 5.945037 2.448003 2.470562 6.751774 7.187300 0.000000 2.639581 8.661399 3.105903 8.761419 5.000366 6.285161 3.921936 7.417049 5.142148 6.629561 4.476865 7.501061 6.481323 5.856587 2.133341 9.189962 1.092715 10.593696 4.449370 7.695721 4.100505 8.517649 6.870429 6.490822 0.000000 3.316496 8.719192 2.551014 8.401534 5.227805 6.497061 4.437919 7.465486 5.139050 7.001254 5.165903 7.392865 6.326189 6.428007 2.129398 9.035930 1.093691 10.490841 4.406331 8.041508 4.999383 8.331233 6.588177 7.139237 1.776027 0.000000 2.643921 8.161320 3.101492 8.265353 4.551516 5.949939 3.924909 6.826437 4.202790 6.658885 4.949418 6.589607 5.383500 6.239912 2.133024 8.718969 1.092673 10.187908 3.276642 7.739294 4.959346 7.508703 5.543190 7.086470 1.797493 1.776289 0.000000 8.661535 2.639348 8.760462 3.105946 6.285446 5.000568 7.417570 3.921951 6.629952 5.142625 7.501782 4.476784 5.856725 6.481977 9.189547 2.133284 10.593392 1.092648 7.696245 4.449847 8.518488 4.100264 6.490879 6.871109 11.196207 11.103292 10.663510 0.000000 8.720351 3.316293 8.401617 2.551022 6.498197 5.228542 7.467153 4.437926 7.002428 5.140055 7.394830 5.165682 6.428482 6.327822 9.036523 2.129367 10.491436 1.093662 8.042993 4.406862 8.333452 4.998611 7.139584 6.589833 11.104167 10.869157 10.715939 1.775803 0.000000 8.161653 2.643817 8.264453 3.101460 5.950348 4.551807 6.827131 3.924994 6.659378 4.203374 6.590498 4.949389 6.240128 5.384315 8.718718 2.133050 10.187813 1.092736 7.739906 3.277145 7.509746 4.959189 7.086618 5.544035 10.663720 10.715284 10.417871 1.797522 1.776293 0.000000 0.8937281 0.2512900 0.2275307 -10.03951 -9.96734 -9.96733 -9.92318 -9.92288 -9.91129 -9.91127 -9.91074 -9.91074 -9.90889 -9.90888 -9.90873 -9.90869 -1.04602 -1.04587 -0.96800 -0.96784 -0.81666 -0.76549 -0.72932 -0.71070 -0.69486 -0.68554 -0.65648 -0.59918 -0.59288 -0.58035 -0.55398 -0.49961 -0.47655 -0.46358 -0.46208 -0.44864 -0.44741 -0.43214 -0.42998 -0.42195 -0.41983 -0.41123 -0.39746 -0.37304 -0.37041 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2.505012 0.000000 4.674113 4.803049 4.714543 7.160192 3.944938 3.444558 3.415396 4.676051 5.377482 2.161456 2.175187 5.912417 6.185281 1.095104 5.158464 6.136424 6.656661 6.357561 5.990106 2.505399 2.505008 6.834974 7.263712 0.000000 2.635871 8.444564 3.174532 9.835267 4.767029 6.168176 4.008387 7.127861 4.560782 6.792057 4.910957 6.993901 5.796908 6.260741 2.158103 9.640223 1.103764 10.808984 3.672637 7.874870 4.817887 7.945142 6.034447 7.049201 0.000000 3.328716 9.416798 2.621320 11.020684 5.712448 7.045264 4.635429 8.178220 5.787700 7.411622 5.180502 8.227446 7.114789 6.608866 2.146297 10.700227 1.099290 11.762601 4.986803 8.492972 4.748538 9.234918 7.453769 7.214095 1.802411 0.000000 2.633338 8.442538 3.176624 9.834104 4.764325 6.166288 4.006950 7.125241 4.556178 6.791533 4.911317 6.990065 5.792096 6.261188 2.158316 9.638939 1.103730 10.808202 3.666704 7.874526 4.819132 7.941067 6.028780 7.050456 1.778653 1.802540 0.000000 8.443348 2.635807 9.834736 3.174716 6.167343 4.765941 7.126488 4.008289 6.791983 4.558605 6.991837 4.911782 6.261378 5.794419 9.639358 2.158146 10.808009 1.103759 7.874799 3.669942 7.942920 4.819387 7.050278 6.031469 10.780875 11.732973 10.926048 0.000000 9.416785 3.328719 11.021231 2.621302 7.045254 5.712524 8.178334 4.635342 7.411422 5.787997 8.227702 5.180155 6.608520 7.115142 10.700396 2.146276 11.762453 1.099290 8.492753 4.987214 9.235212 4.748021 7.213641 7.454249 11.733696 12.745300 11.732888 1.802425 0.000000 8.444216 2.633504 9.836228 3.176473 6.167494 4.765852 7.127231 4.007118 6.791683 4.559159 6.992954 4.910189 6.260350 5.795522 9.640685 2.158299 10.809543 1.103733 7.874684 3.670342 7.944184 4.817027 7.049029 6.032880 10.928339 11.734303 10.782052 1.778654 1.802530 0.000000 1.0970851 0.2005297 0.1699041 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7628 LenP2D= 25032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.123214873497 -839.956897398398 0.166317475098 -840.366193600197 -0.409296201798 -840.368432601118 -0.002239000921 -840.463362283525 -0.094929682407 -840.526261696144 -0.062899412619 -840.526827327733 -0.000565631589 -840.526909193832 -0.000081866099 -840.526920928902 -0.000011735070 -840.527035387175 -0.000114458273 -840.527035268260 0.000000118915 -840.527035702509 -0.000000434249 -840.527035786366 -0.000000083857 -840.527035845357 -0.000000058991 -840.527035846735 -0.000000001378 -840.527035846894 -0.000000000159 -840.527035846900 -0.000000000006 -840.527035846892 0.000000000008 -840.527035847 18 8.377889602088e+02 -4.499450948748e+03 1.553226357591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.90182006e-04 1.46843719e-05 -9.23528703e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026814776 -0.016116779 -0.001626981 0.026600270 0.016039969 -0.001592632 0.022079584 0.009071682 0.019650935 -0.022039804 -0.009075476 0.019588080 -0.008572412 -0.012960422 -0.001273517 0.008534166 0.012955344 -0.001241297 0.028750058 0.042893293 -0.007323931 -0.028595866 -0.042764668 -0.007387200 -0.001343080 -0.024973331 0.000488900 0.001359665 0.024978495 0.000473006 -0.019022985 -0.008468414 -0.001057134 0.019017443 0.008404329 -0.001055247 -0.022219227 -0.004409902 -0.000870111 0.022196644 0.004400335 -0.000873532 -0.033493204 -0.014000528 -0.002593209 0.033461448 0.014004815 -0.002539124 -0.001829896 -0.000141590 0.004328106 0.001871094 0.000203120 0.004338594 -0.005801130 0.001423521 -0.000342210 0.005838580 -0.001411121 -0.000333452 -0.006472615 0.000773133 0.000308981 0.006487190 -0.000777026 0.000310323 -0.000611349 -0.005725930 0.000093219 0.000614287 0.005725952 0.000098444 -0.004865667 0.000944502 -0.006943031 -0.000808350 -0.000355777 0.004049730 -0.002943928 -0.004244164 -0.006891809 0.004878491 -0.000967127 -0.006986165 0.000809274 0.000365327 0.004074823 0.002936096 0.004208441 -0.006872559 0.042893293 0.013396998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.552181833444 -840.552396871916 -0.000215038472 -840.552396751936 0.000000119981 -840.552397013465 -0.000000261530 -840.552465510364 -0.000068496899 -840.552465564566 -0.000000054202 -840.552465750313 -0.000000185747 -840.552465853747 -0.000000103434 -840.552465891771 -0.000000038024 -840.552465892007 -0.000000000236 -840.552465892108 -0.000000000102 -840.552465892106 0.000000000003 -840.552465892 12 8.365947294472e+02 -4.391619816248e+03 1.500049488761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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-0.09459 0.01575 0.21309 1.17435 0.81401 0.75123 0.55041 0.95491 0.90635 0.75950 0.16255 0.08482 0.23930 1.17435 0.81401 0.75123 0.55041 0.95491 0.90635 0.75950 0.16255 0.08484 0.23930 1.17434 0.81408 0.75053 0.55185 0.95586 0.91044 0.76562 0.10282 0.08172 0.24605 1.17434 0.81408 0.75053 0.55186 0.95587 0.91044 0.76560 0.10278 0.08171 0.24605 1.17440 0.81410 0.75309 0.54198 0.91038 0.94483 0.75199 -0.06898 0.14125 0.24780 1.17440 0.81410 0.75309 0.54197 0.91037 0.94483 0.75199 -0.06901 0.14125 0.24780 1.17471 0.81401 0.81327 0.23917 0.80618 0.89138 0.71695 0.08617 0.03965 0.15817 1.17471 0.81401 0.81327 0.23917 0.80622 0.89134 0.71695 0.08614 0.03965 0.15816 1.17417 0.81432 0.72722 0.71832 0.90695 0.89936 0.93948 0.17804 0.18134 0.21257 1.17417 0.81432 0.72722 0.71832 0.90692 0.89938 0.93948 0.17802 0.18136 0.21257 0.51332 0.22038 0.51332 0.22038 0.50624 0.19134 0.50623 0.19133 0.51534 0.25368 0.51534 0.25368 0.50250 0.24449 0.50504 0.24566 0.50252 0.24451 0.50251 0.24450 0.50504 0.24566 0.50252 0.24450 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 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.292197 -0.292175 -0.219885 -0.219908 0.170310 0.170336 0.239769 0.239720 -0.397429 -0.397453 -0.353295 -0.353264 -0.210845 -0.210805 0.260345 0.260372 -0.751773 -0.751774 0.266298 0.266299 0.302420 0.302443 0.230977 0.230977 0.253007 0.249297 0.252964 0.252994 0.249295 0.252980 0.00000 3.41903902e-04 -4.74933933e-05 9.41981862e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.0001 0.0024 0.0025 -93.0664 -100.0518 -106.2702 23.0328 0.0738 -0.0243 6.7298 -0.2557 -6.4741 23.0328 0.0738 -0.0243 0.0636 0.0067 -5.9144 -0.0033 -0.0168 -1.6345 0.0056 -0.0010 -1.7701 0.2580 -5796.3001 -1242.9113 -121.2130 834.0432 2.9143 254.5117 -0.7806 1.1330 -0.9227 -1419.0617 -1047.3249 -270.5781 -1.1043 0.5699 82.0291 0 -840.5524659 8.575E-9 5.83E-5 5.0034126,-0.190084,-4.8133286,17.1243276,0.0548552,-0.0180373 C01 [X(C14H12O4)] 0.0003419 -0.0000475 0.000942 @ -0.000223281 0.000074018 0.000007679 0.000224709 -0.000061955 -0.000007837 -0.000039359 0.000039922 0.000002776 0.000057307 -0.000035500 0.000000796 0.000043591 0.000015455 -0.000001911 -0.000040947 -0.000012039 0.000001322 0.000053437 -0.000001563 -0.000018654 -0.000051568 -0.000006765 -0.000011044 0.000006616 0.000002528 0.000000071 -0.000005993 -0.000008941 0.000001631 0.000020321 0.000025104 0.000033995 -0.000033409 -0.000042565 0.000024891 -0.000012057 0.000011111 -0.000002507 0.000006860 -0.000005532 -0.000002893 0.000256044 -0.000132425 -0.000003362 -0.000253637 0.000139134 0.000008164 -0.000024906 -0.000000115 0.000009492 0.000024221 -0.000007302 0.000008634 0.000005626 0.000002660 -0.000001293 -0.000004932 -0.000001134 -0.000000334 -0.000025984 -0.000014941 -0.000024502 0.000017679 0.000018917 -0.000020205 0.000009494 0.000005077 0.000002322 -0.000009251 -0.000005305 0.000003654 -0.000013104 0.000004272 -0.000004903 0.000007375 -0.000006890 -0.000003075 -0.000010019 0.000006736 0.000002805 0.000012895 -0.000004329 -0.000005872 -0.000006524 0.000009349 -0.000002910 0.000008798 -0.000006981 0.000003067 232.1473999999999 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000069067 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31713.inp" -scrdir="/scratch/" chk=000069067-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 000069067 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 16 16 16 16 12 12 12 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 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| 0.000310 0.000072 0.012860 0.003047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.185861e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1214.4231073969 204 480 204 64 64 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 30 30 30 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 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.088506 0.000000 2.360240 7.751054 0.000000 7.750660 2.360208 9.706846 0.000000 2.389964 3.724218 4.371225 5.389791 0.000000 3.724190 2.390015 5.390082 4.371057 1.446924 0.000000 1.428251 4.862616 2.965819 6.742704 1.441515 2.473563 0.000000 4.862549 1.428238 6.742941 2.965615 2.473550 1.441507 3.781439 0.000000 2.764902 4.254216 5.082252 5.337456 1.432631 2.490546 2.519056 2.830622 0.000000 4.254244 2.765002 5.337892 5.082237 2.490554 1.432633 2.830646 2.519052 3.796967 0.000000 2.508260 5.054860 2.899129 7.212091 2.484150 2.860626 1.397585 4.301599 3.800401 2.464315 0.000000 5.054778 2.508174 7.212232 2.898670 2.860629 2.484151 4.301610 1.397579 2.464309 3.800400 5.158953 0.000000 4.159712 3.782499 6.468961 4.282324 2.449666 2.849938 3.783115 2.431849 1.394812 4.282429 4.933782 1.428780 0.000000 3.782562 4.159806 4.282833 6.468922 2.849934 2.449656 2.431862 3.783099 4.282422 1.394807 1.428784 4.933773 5.113938 0.000000 1.414274 7.376831 1.246446 9.134379 3.748003 4.988150 2.530397 6.215223 4.162614 5.269117 3.059994 6.467322 5.555453 4.482812 0.000000 7.376703 1.414268 9.134687 1.246447 4.988066 3.747990 6.215205 2.530298 5.268917 4.162732 6.467376 3.059712 4.482537 5.555572 8.704238 0.000000 2.377582 8.439514 2.466801 9.968157 4.717205 6.094081 3.766084 7.163041 4.702889 6.590485 4.526742 7.152560 6.019596 5.931595 1.512657 9.692017 0.000000 8.439605 2.377608 9.968787 2.466814 6.094160 4.717341 7.163231 3.766060 6.590410 4.703207 7.152856 4.526510 5.931394 6.019961 9.692294 1.512661 10.802234 0.000000 2.394752 5.345774 4.742965 6.355303 2.181032 3.473828 2.745725 3.922774 1.092159 4.668330 4.138568 3.457927 2.170060 4.913718 3.655480 6.347825 3.887562 7.681565 0.000000 5.345799 2.394866 6.355773 4.743072 3.473831 2.181031 3.922797 2.745718 4.668322 1.092157 3.457936 4.138557 4.913714 2.170064 6.348037 3.655681 7.681644 3.887969 5.617400 0.000000 2.785575 6.114535 2.209720 8.296983 3.471822 3.950238 2.166848 5.391243 4.683585 3.447273 1.089646 6.223441 5.905454 2.193859 2.795144 7.528730 4.305924 8.149765 4.840280 4.354372 0.000000 6.114455 2.785458 8.297122 2.209158 3.950247 3.471830 5.391260 2.166855 3.447273 4.683588 6.223447 1.089652 2.193857 5.905450 7.528667 2.794776 8.149440 4.305546 4.354366 4.840271 7.295368 0.000000 4.802934 4.674037 7.160147 4.713974 3.444564 3.944942 4.676059 3.415389 2.161458 5.377488 5.912422 2.175191 1.095103 6.185279 6.136240 5.158143 6.357101 6.656382 2.505388 5.990103 6.834975 2.505012 0.000000 4.674114 4.803049 4.714544 7.160191 3.944939 3.444558 3.415397 4.676051 5.377482 2.161456 2.175188 5.912417 6.185281 1.095104 5.158464 6.136424 6.656662 6.357561 5.990107 2.505400 2.505008 6.834975 7.263713 0.000000 2.635871 8.444565 3.174532 9.835267 4.767029 6.168176 4.008387 7.127861 4.560783 6.792058 4.910957 6.993901 5.796908 6.260741 2.158103 9.640224 1.103764 10.808984 3.672636 7.874871 4.817887 7.945142 6.034447 7.049202 0.000000 3.328716 9.416799 2.621321 11.020683 5.712448 7.045264 4.635429 8.178220 5.787700 7.411623 5.180501 8.227446 7.114789 6.608866 2.146297 10.700227 1.099289 11.762600 4.986803 8.492972 4.748538 9.234918 7.453769 7.214095 1.802411 0.000000 2.633338 8.442538 3.176624 9.834104 4.764325 6.166288 4.006950 7.125241 4.556178 6.791534 4.911317 6.990065 5.792096 6.261187 2.158315 9.638939 1.103729 10.808202 3.666704 7.874526 4.819132 7.941068 6.028780 7.050456 1.778652 1.802539 0.000000 8.443348 2.635806 9.834736 3.174717 6.167344 4.765941 7.126488 4.008289 6.791983 4.558605 6.991836 4.911783 6.261379 5.794419 9.639358 2.158146 10.808010 1.103760 7.874800 3.669942 7.942920 4.819387 7.050279 6.031468 10.780876 11.732973 10.926048 0.000000 9.416784 3.328719 11.021231 2.621303 7.045255 5.712524 8.178334 4.635343 7.411422 5.787997 8.227702 5.180155 6.608521 7.115141 10.700396 2.146275 11.762453 1.099291 8.492753 4.987213 9.235211 4.748021 7.213641 7.454248 11.733696 12.745300 11.732888 1.802425 0.000000 8.444215 2.633503 9.836227 3.176473 6.167494 4.765852 7.127231 4.007118 6.791682 4.559159 6.992953 4.910189 6.260350 5.795522 9.640684 2.158298 10.809543 1.103732 7.874684 3.670341 7.944184 4.817027 7.049029 6.032880 10.928339 11.734303 10.782052 1.778655 1.802530 0.000000 C14H12O4 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 0 0 232.1473999999999 AuxInfo=1/0/N:17,18,14,13,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:30OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0970850 0.2005297 0.1699041 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= 8778 NPrTT= 45564 LenC2= 7628 LenP2D= 25032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.164542898501 -839.975668360235 0.188874538266 -840.385429342955 -0.409760982720 -840.402327739138 -0.016898396182 -840.484251703078 -0.081923963940 -840.550476078230 -0.066224375153 -840.552235620365 -0.001759542135 -840.552451299760 -0.000215679395 -840.552489273485 -0.000037973726 -840.552494500240 -0.000005226755 -840.552490671887 0.000003828353 -840.552491105095 -0.000000433208 -840.552491020185 0.000000084910 -840.552491237473 -0.000000217288 -840.552491275534 -0.000000038061 -840.552491276465 -0.000000000930 -840.552491276514 -0.000000000050 -840.552491276532 -0.000000000018 -840.552491277 18 8.365944809654e+02 -4.391619086352e+03 1.500049006713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 5.83D+02 1.66D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.64D+02 3.20D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 9.31D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 5.20D-04 2.39D-03. 74 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 8.12D-08 3.51D-05. 14 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 8.79D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 1.53D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.184 6.229 191.790 0.002 0.001 74.054 446.763 43.650 440.384 -0.019 -0.037 112.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1763.100S Sat Jun 3 15:34:08 2017 -18.82617 -18.82617 -18.77709 -18.77709 -10.04922 -10.04922 -9.98039 -9.98038 -9.93109 -9.93086 -9.91811 -9.91811 -9.91537 -9.91536 -9.91236 -9.91235 -9.91084 -9.91083 -1.02464 -1.02454 -0.95597 -0.95573 -0.80662 -0.75904 -0.72824 -0.70927 -0.68608 -0.68418 -0.65666 -0.59954 -0.59653 -0.57063 -0.54101 -0.50061 -0.46649 -0.45793 -0.45709 -0.44856 -0.43371 -0.43249 -0.42699 -0.41873 -0.41489 -0.39766 -0.38758 -0.38119 -0.37412 -0.37197 -0.36754 -0.36378 -0.35257 -0.34504 -0.34353 -0.32207 -0.32028 -0.31744 -0.29825 -0.29631 -0.29176 -0.24014 -0.23940 -0.23886 -0.23279 -0.19568 -0.08479 -0.06540 -0.05196 -0.04823 -0.00101 0.04261 0.04370 0.05993 0.09350 0.09627 0.10898 0.11768 0.12217 0.12646 0.13386 0.14050 0.14206 0.15059 0.15238 0.16258 0.16527 0.16530 0.16891 0.17588 0.18447 0.20500 0.20762 0.22660 0.23060 0.23349 0.23436 0.23646 0.25415 0.25556 0.25950 0.26832 0.26913 0.28155 0.28411 0.28813 0.29830 0.29831 0.32925 0.33391 0.34035 0.34292 0.34562 0.35569 0.35661 0.36832 0.36971 0.37137 0.37397 0.38257 0.38775 0.38810 0.40002 0.40673 0.40864 0.42882 0.43244 0.45091 0.46904 0.48081 0.49561 0.50501 0.50735 0.52803 0.53871 0.55207 0.56475 0.57813 0.60278 0.62453 0.62455 0.63350 0.65915 0.67026 0.67120 0.69805 0.69813 0.70495 0.72345 0.73808 0.78789 0.80005 0.80335 0.80718 0.81406 0.85331 0.85905 0.87629 0.90959 0.92762 0.94842 0.97038 0.99411 1.00585 1.01194 1.02585 1.03429 1.04245 1.04278 1.08326 1.08542 1.10354 1.10440 1.12783 1.17749 1.18700 1.23183 1.23301 1.27718 1.29917 1.34490 1.35921 1.45380 1.45541 1.64049 1.64337 1.69110 1.70727 22.25362 22.35804 22.36250 22.48301 22.55849 22.57428 22.59980 22.60109 22.61334 22.64467 22.70265 22.70699 22.75831 22.78680 41.49832 41.50017 41.50933 41.51468 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 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.292187 -0.292166 -0.219817 -0.219840 0.170358 0.170384 0.239737 0.239689 -0.397531 -0.397555 -0.353333 -0.353302 -0.210762 -0.210721 0.260241 0.260271 -0.751865 -0.751865 0.266369 0.266371 0.302441 0.302464 0.230969 0.230968 0.253028 0.249327 0.252985 0.253015 0.249326 0.253002 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 O O O O C C C C C C C C C C C C C C -0.292187 -0.292166 -0.219817 -0.219840 0.170358 0.170384 0.239737 0.239689 -0.131162 -0.131185 -0.050892 -0.050839 0.020207 0.020247 0.260241 0.260271 0.003476 0.003478 0.00000 -3.41262354e-04 -1.45767315e-05 -9.42576403e-04 2.59183818e+02 6.22924285e+00 1.91790430e+02 2.30077720e-03 1.27317627e-03 7.40544210e+01 -5.4347 -3.1609 -0.0005 0.0004 0.0007 3.9068 23.4496 32.2739 41.3146 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 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|A|A|A|A|A|A 23.4494 32.1036 41.3146 60.5126 69.3779 88.0886 96.8729 138.6011 158.6365 177.4381 220.0956 242.0247 255.2791 298.3919 324.2846 329.9276 465.9504 469.0014 479.9515 506.4671 508.4573 518.8088 550.5632 555.4896 565.3414 590.5319 668.4013 677.8978 712.4064 750.0427 752.0317 787.0135 801.6036 811.0085 834.8121 884.2138 932.1104 932.1535 945.8771 990.0806 992.9378 993.5678 997.7955 1039.7936 1039.8586 1067.6950 1071.3539 1121.6587 1164.1804 1172.4590 1184.7146 1185.7715 1214.0813 1223.0758 1243.3217 1370.4685 1384.3669 1384.7240 1403.5529 1409.1731 1430.8233 1449.1536 1452.7457 1453.9484 1454.3821 1454.3943 1508.6110 1576.7150 1590.2399 1631.2919 1658.4799 1661.9120 3008.3373 3008.3404 3096.5959 3096.6010 3144.4826 3144.5284 3145.4805 3145.6525 3184.7159 3184.7346 3212.6783 3212.9022 9.8210 5.6923 2.5173 1.3820 1.2207 2.3005 4.9180 5.1110 4.0889 4.2172 11.6875 4.8814 7.1107 4.5828 3.8407 3.8894 3.4018 5.2491 4.9867 4.8574 7.4915 4.8260 3.0718 3.2605 5.9217 3.3181 5.4208 6.3768 7.3236 1.6214 6.7850 5.4444 5.6908 1.2650 2.8133 5.8855 1.3591 1.3691 5.8445 1.3307 1.3225 1.9010 2.1164 1.6336 1.6340 2.2941 2.0216 3.2985 3.8380 2.4090 1.3272 1.6550 1.7990 2.2368 1.9249 2.7335 1.2378 1.2646 2.5421 3.2036 5.9464 1.8850 1.0609 1.2253 1.0465 1.0472 4.2229 7.8941 5.8999 7.3537 9.6969 9.7972 1.0368 1.0368 1.0975 1.0975 1.1009 1.1010 1.0892 1.0890 1.0945 1.0949 1.0944 1.0944 0.0032 0.0035 0.0025 0.0030 0.0035 0.0105 0.0272 0.0578 0.0606 0.0782 0.3336 0.1685 0.2730 0.2404 0.2380 0.2494 0.4351 0.6803 0.6768 0.7341 1.1411 0.7653 0.5486 0.5928 1.1151 0.6818 1.4269 1.7266 2.1899 0.5374 2.2609 1.9868 2.1545 0.4902 1.1552 2.7111 0.6957 0.7009 3.0808 0.7686 0.7682 1.1057 1.2415 1.0406 1.0410 1.5408 1.3671 2.4450 3.0648 1.9511 1.0975 1.3710 1.5624 1.9715 1.7531 3.0248 1.3976 1.4287 2.9505 3.7482 7.1725 2.3323 1.3191 1.5261 1.3042 1.3051 5.6626 11.5627 8.7906 11.5298 15.7146 15.9429 5.5282 5.5282 6.2003 6.2004 6.4135 6.4141 6.3493 6.3488 6.5406 6.5429 6.6553 6.6561 2.3441 0.0002 7.4855 0.0000 0.0082 0.0002 2.5070 5.1722 0.0002 2.9876 0.0000 0.0002 15.6225 1.3325 0.0000 1.4246 0.0005 1.3934 0.0000 0.0001 0.0000 50.4537 0.9619 0.0000 0.0000 7.3896 0.5412 20.0289 0.0000 0.0000 2.6348 24.0081 0.0000 151.8673 0.0000 0.0001 2.2470 4.4894 106.0133 0.0001 6.5617 0.0014 408.0955 0.0224 18.9602 25.7133 0.0005 0.0003 1426.7440 0.0019 1.6355 0.0011 0.0000 4.4497 7.6560 60.7792 0.0237 94.7833 0.0000 99.3180 0.0000 0.0002 49.2631 0.1610 3.0929 35.8860 46.3862 0.0001 41.5589 0.0001 457.9605 0.0021 1.4681 0.9430 0.5384 12.6159 22.0476 0.2951 23.4622 0.0290 1.7800 15.3504 5.6428 0.0972 8 8 8 8 6 6 6 6 6 6 6 6 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