Gaussian 09 GINC-KIMIK2034 CBGUSER 000268203 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11104.inp" -scrdir="/scratch/" chk=000268203.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268203 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 7 13 9 14 5 5 8 17 8 12 10 10 11 18 12 17 19 15 20 21 16 22 23 24 25 26 27 28 29 1.3554 1.4749 1.3677 1.471 1.2236 1.2154 1.4762 1.1557 1.4139 1.4138 1.4056 1.3934 1.4276 1.096 1.3909 1.4337 1.0904 1.513 1.1027 1.1029 1.5137 1.1034 1.1034 1.096 1.1016 1.1006 1.0966 1.1001 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 3 3 4 1 1 8 5 5 7 2 2 10 8 8 9 9 9 12 7 7 11 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 4 8 8 8 12 12 7 10 10 10 11 11 9 18 18 12 17 17 11 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.9342 118.1647 124.8355 116.7803 118.3842 115.1063 125.2515 119.6423 121.3837 118.2307 120.3856 125.9848 113.7949 120.2203 119.7381 118.338 121.9239 119.9852 120.2077 119.8071 120.0285 120.4455 119.526 101.9268 108.3875 108.2512 113.1704 113.1373 111.3378 102.3619 108.3299 108.3172 113.0851 113.0874 111.095 111.5896 111.2749 111.502 108.1567 108.2328 105.8409 111.3637 111.469 111.4675 108.0028 108.0025 106.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 6 6 17 17 11 11 16 16 -1 -2 180.5178 estimate D2E/DX2|estimate D2E/DX2 179.9995 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 13 13 7 7 7 14 14 9 9 9 3 3 4 4 1 1 12 12 1 1 8 8 5 5 7 7 2 2 11 11 2 2 10 10 9 9 17 17 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 13 13 13 9 9 14 14 14 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 12 15 20 21 10 11 16 22 23 7 10 7 10 5 10 5 10 11 19 11 19 9 18 9 18 8 18 8 18 12 17 12 17 7 19 7 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -179.9798 0.0235 -179.5321 -59.9284 60.9605 0.0117 -179.9856 -179.9532 -60.2525 60.3491 -179.7105 0.3001 0.3075 -179.6819 0.0504 -179.9605 -179.9527 0.0365 179.9745 -0.027 -0.0221 179.9764 179.9656 -0.0389 -0.0239 179.9716 -180.0 0.0046 -0.0028 -179.9982 -179.9855 0.0148 0.017 -179.9827 -0.0043 179.9972 179.9953 -0.0032 -177.0853 -56.1732 61.7467 66.7413 -172.3466 -54.4267 -61.0868 59.8253 177.7452 179.9865 -59.3198 59.2941 63.6659 -175.6403 -57.0264 -63.707 56.9868 175.6007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7095 LenP2D= 23358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00584 0.00675 0.00700 0.00753 0.01574 0.01872 0.01929 0.01969 0.01992 0.02007 0.02066 0.02102 0.02107 0.02119 0.02274 0.05292 0.05485 0.05553 0.05725 0.05727 0.05777 0.05800 0.05822 0.07490 0.08381 0.08944 0.10992 0.11069 0.13380 0.13458 0.14596 0.15700 0.15970 0.16000 0.16000 0.16007 0.16019 0.16111 0.20506 0.20869 0.21977 0.22994 0.23375 0.24377 0.24996 0.25006 0.25211 0.25502 0.25550 0.30122 0.30915 0.31031 0.33009 0.33308 0.33319 0.33371 0.33393 0.33542 0.33634 0.33670 0.34064 0.34110 0.34155 0.34757 0.35422 0.35991 0.37002 0.39721 0.40689 0.40994 0.41535 0.43535 0.45878 0.48141 0.51182 0.53208 0.57299 0.72697 0.94985 1.23104 RFO step: Lambda=-2.85501981D-07. 1 2 0.00057891 0.00000023 0.00000019 0.00000003 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 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 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 2.61374 2.81380 2.62140 2.80898 2.45639 2.43099 2.80510 2.25932 2.70797 2.68349 2.67130 2.65791 2.70329 2.06313 2.66919 2.71560 2.06341 2.88051 2.09485 2.09485 2.88042 2.09464 2.09466 2.08824 2.08360 2.08360 2.08800 2.08415 2.08414 2.06972 2.06124 2.15324 2.04171 2.08823 2.09241 2.14704 2.04373 2.14950 2.01722 2.11647 2.18277 2.02810 2.07232 2.11046 2.03584 2.13688 2.09526 2.09775 2.09017 2.12813 2.09764 2.05742 1.85190 1.90370 1.90370 1.94827 1.94803 1.90677 1.86127 1.90020 1.90017 1.94926 1.94932 1.90221 1.91673 1.93182 1.93215 1.89643 1.89645 1.88940 1.91590 1.93344 1.93343 1.89428 1.89426 1.89157 3.16312 3.14031 3.13854 -0.00208 -3.14052 -1.03947 1.04189 -0.00006 3.14155 3.14159 -1.03591 1.03584 -3.12991 0.01162 0.01337 -3.12829 0.00142 -3.14011 -3.14108 0.00058 3.14070 -0.00094 0.00005 -3.14159 3.14080 -0.00102 -0.00085 3.14051 -3.14110 0.00073 0.00048 -3.14087 -3.14146 -0.00004 0.00014 3.14157 -0.00041 3.14123 3.14135 -0.00020 -3.13980 -1.04590 1.04924 1.07150 -3.11778 -1.02264 -1.06804 1.02586 3.12100 -3.14144 -1.04972 1.05005 1.06779 -3.12367 -1.02390 -1.06748 1.02424 3.12401 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 0.00012 -0.00002 -0.00003 -0.00006 -0.00010 0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 -0.00011 -0.00002 -0.00020 0.00011 0.00010 0.00007 -0.00005 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00002 0.00001 -0.00003 0.00007 0.00026 -0.00008 -0.00008 -0.00007 -0.00015 0.00006 -0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00006 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00005 -0.00008 0.00003 -0.00007 -0.00007 -0.00020 -0.00005 -0.00030 0.00014 0.00017 0.00010 0.00008 -0.00018 -0.00017 -0.00016 0.00032 0.00007 -0.00005 -0.00001 -0.00021 0.00003 0.00018 0.00008 0.00004 -0.00012 0.00000 0.00018 -0.00018 0.00010 0.00001 0.00003 0.00003 -0.00002 -0.00015 0.00008 -0.00003 -0.00003 0.00004 0.00004 -0.00010 -0.00009 -0.00009 0.00013 -0.00007 -0.00001 0.00014 -0.00009 0.00002 0.00002 -0.00002 -0.00002 0.00010 0.00017 0.00109 -0.00012 -0.00019 0.00023 0.00034 0.00018 -0.00001 -0.00001 0.00003 0.00010 -0.00005 -0.00028 -0.00027 -0.00078 -0.00077 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00004 0.00002 0.00005 -0.00005 -0.00007 -0.00004 -0.00007 0.00002 0.00000 0.00002 0.00000 0.00003 0.00004 0.00005 0.00006 0.00133 0.00112 0.00132 0.00123 0.00102 0.00122 0.00142 0.00121 0.00141 0.00000 -0.00008 0.00007 -0.00003 -0.00011 0.00004 0.00003 -0.00004 0.00011 -0.00009 -0.00001 0.00001 -0.00002 0.00013 0.00003 -0.00010 0.00007 0.00000 -0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00009 -0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00018 -0.00005 -0.00034 0.00022 0.00012 0.00009 -0.00020 0.00011 0.00009 0.00009 -0.00018 0.00000 -0.00003 0.00003 0.00009 0.00000 -0.00009 -0.00010 0.00001 0.00009 0.00003 -0.00017 0.00014 -0.00005 0.00002 -0.00004 0.00003 0.00009 -0.00005 -0.00006 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00007 0.00015 -0.00012 0.00006 -0.00001 -0.00001 -0.00007 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00012 0.00012 0.00010 0.00029 -0.00047 -0.00045 -0.00053 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00136 0.00133 0.00122 0.00119 0.00016 0.00019 -0.00002 0.00001 -0.00013 -0.00009 0.00006 0.00010 -0.00006 -0.00008 -0.00008 -0.00011 0.00007 0.00010 0.00009 0.00012 0.00000 -0.00003 -0.00002 -0.00005 -0.00006 -0.00009 -0.00003 -0.00006 -0.00170 -0.00158 -0.00157 -0.00171 -0.00158 -0.00158 -0.00173 -0.00160 -0.00160 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00010 0.00010 0.00016 -0.00001 -0.00008 -0.00013 -0.00018 0.00002 -0.00002 0.00001 -0.00009 -0.00009 0.00004 0.00009 -0.00001 -0.00002 0.00006 -0.00002 -0.00002 0.00001 -0.00007 -0.00007 0.00001 -0.00007 -0.00007 -0.00038 -0.00010 -0.00064 0.00036 0.00028 0.00019 -0.00013 -0.00007 -0.00008 -0.00007 0.00015 0.00006 -0.00009 0.00002 -0.00012 0.00003 0.00008 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00004 0.00005 0.00003 0.00000 0.00006 0.00007 -0.00021 0.00002 -0.00002 -0.00002 0.00008 0.00008 -0.00014 -0.00016 0.00006 0.00002 -0.00001 -0.00003 0.00012 -0.00016 0.00004 0.00003 0.00000 0.00000 0.00009 0.00005 0.00121 -0.00002 0.00010 -0.00024 -0.00011 -0.00035 0.00000 -0.00002 0.00001 0.00010 -0.00009 0.00108 0.00106 0.00044 0.00042 0.00013 0.00015 0.00001 0.00003 -0.00011 -0.00009 0.00001 0.00004 -0.00004 -0.00005 -0.00006 -0.00007 0.00002 0.00003 0.00004 0.00005 0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00005 0.00002 0.00000 -0.00038 -0.00045 -0.00025 -0.00048 -0.00056 -0.00036 -0.00031 -0.00039 -0.00019 -0.00001 -0.00009 0.00007 -0.00004 -0.00012 0.00004 0.00003 -0.00005 0.00011 2.61374 2.81377 2.62140 2.80896 2.45649 2.43109 2.80526 2.25931 2.70789 2.68337 2.67112 2.65793 2.70327 2.06314 2.66910 2.71551 2.06345 2.88060 2.09484 2.09483 2.88048 2.09463 2.09464 2.08824 2.08353 2.08353 2.08801 2.08408 2.08407 2.06934 2.06114 2.15260 2.04207 2.08851 2.09260 2.14691 2.04367 2.14942 2.01715 2.11661 2.18283 2.02802 2.07234 2.11035 2.03588 2.13696 2.09525 2.09779 2.09015 2.12816 2.09764 2.05738 1.85195 1.90373 1.90370 1.94833 1.94810 1.90657 1.86129 1.90018 1.90016 1.94933 1.94940 1.90208 1.91658 1.93188 1.93216 1.89642 1.89643 1.88952 1.91574 1.93348 1.93347 1.89428 1.89426 1.89166 3.16317 3.14152 3.13852 -0.00198 -3.14076 -1.03958 1.04154 -0.00006 3.14153 -3.14159 -1.03581 1.03575 -3.12883 0.01268 0.01381 -3.12787 0.00155 -3.13996 -3.14107 0.00061 3.14059 -0.00103 0.00006 -3.14156 3.14076 -0.00107 -0.00091 3.14045 -3.14108 0.00077 0.00052 -3.14082 -3.14145 -0.00007 0.00014 3.14152 -0.00043 3.14118 3.14137 -0.00020 -3.14018 -1.04635 1.04899 1.07102 -3.11834 -1.02300 -1.06835 1.02547 3.12081 -3.14145 -1.04980 1.05013 1.06775 -3.12379 -1.02386 -1.06746 1.02419 3.12412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000034 0.002317 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.970208e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 7 13 9 14 5 5 8 17 8 12 10 10 11 18 12 17 19 15 20 21 16 22 23 24 25 26 27 28 29 1.3831 1.489 1.3872 1.4864 1.2999 1.2864 1.4844 1.1956 1.433 1.42 1.4136 1.4065 1.4305 1.0918 1.4125 1.437 1.0919 1.5243 1.1085 1.1085 1.5243 1.1084 1.1084 1.105 1.1026 1.1026 1.1049 1.1029 1.1029 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 3 3 4 1 1 8 5 5 7 2 2 10 8 8 9 9 9 12 7 7 11 1 1 1 15 15 20 2 2 2 16 16 22 13 13 13 24 24 25 14 14 14 27 27 28 1 2 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 4 8 8 8 12 12 7 10 10 10 11 11 9 18 18 12 17 17 11 19 19 15 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.586 118.1004 123.3715 116.9816 119.6469 119.8863 123.0163 117.0974 123.157 115.5784 121.2645 125.0633 116.2017 118.735 120.9206 116.6453 122.4341 120.0497 120.1922 119.7581 121.9328 120.1857 117.8816 106.1061 109.0737 109.0742 111.6276 111.6139 109.25 106.6428 108.8732 108.8719 111.6842 111.6878 108.9888 109.8208 110.6853 110.7039 108.6573 108.6588 108.2546 109.773 110.778 110.7775 108.5342 108.533 108.3789 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 6 17 11 16 -1 181.2334 -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 13 13 7 7 7 14 14 9 9 9 3 3 4 4 1 1 12 12 1 1 8 8 5 5 7 7 2 2 11 11 2 2 10 10 9 9 17 17 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 13 13 13 9 9 14 14 14 8 8 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 12 15 20 21 10 11 16 22 23 7 10 7 10 5 10 5 10 11 19 11 19 9 18 9 18 8 18 8 18 12 17 12 17 7 19 7 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 179.8252 -0.1194 -179.9388 -59.5573 59.6956 -0.0035 179.9974 -180.0002 -59.3532 59.3493 -179.3304 0.666 0.7659 -179.2377 0.0814 -179.9148 -179.9708 0.033 179.9489 -0.0538 0.0029 -179.9999 179.9546 -0.0584 -0.0489 179.9381 -179.9717 0.0421 0.0274 -179.9588 -179.9927 -0.0022 0.0082 179.9986 -0.0234 179.9793 179.9861 -0.0112 -179.8974 -59.9256 60.117 61.3924 -178.6358 -58.5932 -61.1942 58.7777 178.8202 -179.9913 -60.1444 60.1636 61.1801 -178.9731 -58.665 -61.1622 58.6846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.527398 0.000000 3.977947 5.033066 0.000000 2.403592 5.993877 2.161891 0.000000 2.757915 4.932816 1.223650 1.215449 0.000000 5.940847 3.434419 7.488452 7.545534 6.874603 0.000000 1.355394 4.173773 3.595295 2.793714 2.520334 4.846011 0.000000 2.337156 3.713775 2.303115 2.315700 1.476219 5.398667 1.413862 0.000000 4.163143 1.367665 4.089445 4.733186 3.756993 3.533985 2.811928 2.420795 0.000000 3.639008 2.460000 2.696389 3.566207 2.473426 4.863069 2.446435 1.405572 1.393413 0.000000 3.702081 2.341832 4.944938 4.992174 4.285214 2.589446 2.429310 2.809221 1.427629 2.445861 0.000000 2.459245 3.631249 4.747505 4.204522 3.807932 3.492167 1.413792 2.444395 2.440805 2.824110 1.390900 0.000000 1.474916 6.421955 5.451496 3.748975 4.229852 6.042397 2.438608 3.705856 5.111670 4.883110 4.278167 2.888174 0.000000 6.423020 1.470998 4.934438 6.368368 5.191276 4.836730 5.116855 4.290062 2.435887 2.885686 3.706087 4.872995 7.502249 0.000000 2.321005 7.759812 5.900990 3.864833 4.709617 7.555234 3.616705 4.633561 6.412872 5.959598 5.719748 4.342620 1.513047 8.728795 0.000000 7.764802 2.325645 6.437723 7.867368 6.698841 5.008259 6.425752 5.735167 3.628001 4.344031 4.643799 5.956537 8.732788 1.513731 10.037438 0.000000 4.901870 2.700820 6.347596 6.403250 5.718856 1.155748 3.740800 4.242934 2.480595 3.754065 1.433724 2.443909 5.173904 4.169371 6.678514 4.669303 0.000000 4.490789 2.782186 2.342489 3.854504 2.645529 5.710856 3.427265 2.153935 2.181298 1.096033 3.453515 3.919788 5.829726 2.609543 6.782875 4.121854 4.658202 0.000000 2.753655 4.490478 5.722279 4.891293 4.695682 3.461099 2.179457 3.436464 3.428485 3.914465 2.149038 1.090382 2.582700 5.824175 4.094889 6.788816 2.657392 5.010170 0.000000 2.101755 6.367467 5.910070 4.362905 4.719895 5.683567 2.720489 4.033461 5.123896 5.070472 4.162764 2.834081 1.102696 7.523638 2.195039 8.674622 4.899570 6.060246 2.347866 0.000000 2.100123 6.378139 5.908305 4.352886 4.716244 5.700225 2.725578 4.035466 5.133424 5.075619 4.175666 2.846927 1.102853 7.532171 2.194756 8.685118 4.915165 6.063848 2.365044 1.821325 0.000000 6.373096 2.098148 4.552328 6.100715 4.916344 5.397974 5.130055 4.178319 2.714168 2.834585 4.033586 5.062760 7.528218 1.103403 8.674177 2.195151 4.657726 2.374861 6.054446 7.492418 7.717353 0.000000 6.374391 2.097989 4.555921 6.100201 4.917642 5.396954 5.131071 4.179572 2.714653 2.835907 4.033643 5.063204 7.529233 1.103409 8.678057 2.195184 4.657092 2.376833 6.054691 7.710000 7.499137 1.819727 0.000000 3.315378 8.590089 6.994795 4.955142 5.799884 8.010978 4.531946 5.651338 7.271139 6.936827 6.436256 5.045559 2.170427 9.640718 1.095960 10.896643 7.240856 7.805242 4.588499 2.602629 2.566819 9.625261 9.619252 0.000000 2.530694 7.959297 5.643722 3.564408 4.511147 8.033325 3.833718 4.652329 6.604822 6.011574 6.056251 4.730367 2.170766 8.827841 1.101552 10.184121 7.106003 6.743511 4.627383 3.106541 2.557301 8.812180 8.639266 1.779592 0.000000 2.581883 7.989367 5.726552 3.663468 4.593705 8.024676 3.873436 4.711550 6.638175 6.062969 6.072119 4.743699 2.172899 8.869178 1.100634 10.218119 7.106689 6.803543 4.620396 2.528361 3.110340 8.676733 8.868685 1.779703 1.756902 0.000000 8.590267 3.317718 6.812745 8.446680 7.245585 6.099725 7.277029 6.444829 4.535771 5.039407 5.658798 6.930500 9.641339 2.168742 10.892201 1.096638 5.759366 4.603642 7.807797 9.618284 9.627843 2.580056 2.580351 11.791007 10.988913 11.028314 0.000000 7.985815 2.567142 6.965454 8.267989 7.135339 4.722113 6.643178 6.085215 3.875089 4.744354 4.701156 6.042582 8.859252 2.172690 10.209067 1.100106 4.527897 4.655121 6.790122 8.845400 8.673944 3.109441 2.542462 11.017735 10.325962 10.502583 1.777236 0.000000 7.984509 2.566901 6.963189 8.268226 7.134374 4.722602 6.642103 6.084182 3.874435 4.743421 4.700650 6.041797 8.858039 2.172674 10.205538 1.100109 4.527947 4.654121 6.789432 8.662180 8.856802 2.542640 3.109438 11.022440 10.466089 10.345975 1.777235 1.760730 0.000000 0.6858724 0.2989873 0.2093342 -14.02225 -10.00449 -10.00042 -9.97937 -9.97551 -9.97474 -9.97411 -9.95555 -9.94998 -9.94384 -9.90122 -9.89988 -1.17113 -1.01507 -1.00869 -0.99779 -0.86480 -0.83239 -0.77257 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172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.81626 -18.81577 -18.79119 -18.79110 -14.22150 -14.02225 -10.00449 -10.00042 -9.97937 -9.97551 -9.97474 -9.97411 -9.95555 -9.94998 -9.94384 -9.90122 -9.89988 -1.17113 -1.01507 -1.00869 -0.99779 -0.86480 -0.83239 -0.77257 -0.73947 -0.72178 -0.69063 -0.67305 -0.61823 -0.59485 -0.56717 -0.55709 -0.53432 -0.50298 -0.50066 -0.49270 -0.48300 -0.45736 -0.45488 -0.45216 -0.43612 -0.43333 -0.40007 -0.39455 -0.37184 -0.36944 -0.36327 -0.35550 -0.34971 -0.34424 -0.32953 -0.32297 -0.31821 -0.31292 -0.31213 -0.30710 -0.28133 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1.488997 6.497114 5.715265 4.024680 4.423340 5.999731 2.470020 3.794210 5.166262 4.950624 4.283962 2.871711 0.000000 6.539854 1.486446 4.816150 6.410068 5.144721 4.969951 5.191424 4.313208 2.465007 2.899754 3.758383 4.927072 7.583599 0.000000 2.408297 7.911492 6.354632 4.297174 5.069315 7.511249 3.714938 4.837629 6.549898 6.139978 5.772836 4.362804 1.524299 8.906146 0.000000 7.941289 2.414683 6.303047 7.933365 6.668974 5.286854 6.569476 5.799258 3.720484 4.391538 4.795942 6.107771 8.884338 1.524253 10.265700 0.000000 4.928467 2.765696 6.375695 6.526741 5.739214 1.195583 3.780446 4.257903 2.485778 3.759393 1.437034 2.464767 5.135369 4.251640 6.659659 4.883740 0.000000 4.575582 2.797155 2.241180 3.854102 2.569875 5.774829 3.442289 2.138793 2.194844 1.091763 3.451870 3.904340 5.893944 2.618813 6.976093 4.134923 4.673210 0.000000 2.731248 4.543337 5.805452 5.028272 4.737015 3.473208 2.183585 3.435144 3.438257 3.905482 2.151709 1.091909 2.527124 5.874035 4.043571 6.946790 2.651440 4.996124 0.000000 2.127154 6.421033 6.147028 4.631131 4.895310 5.613707 2.756577 4.109784 5.157243 5.119657 4.152175 2.816632 1.108547 7.585083 2.190424 8.812490 4.839668 6.106589 2.291600 0.000000 2.127158 6.423810 6.153864 4.626571 4.897565 5.614320 2.757545 4.112120 5.159825 5.122727 4.153529 2.816953 1.108545 7.588508 2.190252 8.815835 4.840296 6.110307 2.289722 1.807774 0.000000 6.479239 2.122285 4.402459 6.111665 4.845689 5.532115 5.188887 4.186251 2.744254 2.840081 4.081172 5.104966 7.605522 1.108438 8.857037 2.191009 4.737958 2.370973 6.095250 7.553681 7.770177 0.000000 6.479456 2.122273 4.407072 6.106508 4.844967 5.532676 5.188766 4.185894 2.744208 2.839967 4.081159 5.104994 7.606766 1.108445 8.858471 2.191059 4.738002 2.371312 6.095385 7.768038 7.558777 1.804673 0.000000 3.383376 8.657208 7.441094 5.402149 6.149799 7.837587 4.591468 5.817879 7.331122 7.062356 6.404185 5.000428 2.164930 9.744697 1.105048 11.048515 7.113662 7.952242 4.463024 2.538049 2.536564 9.738927 9.740504 0.000000 2.654386 8.176983 6.211732 4.083274 4.969727 8.021532 3.973900 4.931620 6.807741 6.272345 6.153383 4.779236 2.174063 9.083264 1.102594 10.478960 7.122887 7.028747 4.586481 3.105583 2.533027 9.078244 8.900254 1.793434 0.000000 2.656273 8.176284 6.207899 4.091441 4.970328 8.021277 3.974921 4.931931 6.807338 6.271913 6.153470 4.779951 2.174299 9.082242 1.102594 10.477815 7.122962 7.027851 4.587625 2.532362 3.105654 8.897787 9.078557 1.793451 1.786910 0.000000 8.701725 3.386882 6.561525 8.403028 7.118350 6.391748 7.355611 6.435823 4.590389 5.026494 5.777525 7.034021 9.739774 2.164187 11.070307 1.104924 5.964892 4.548949 7.926185 9.709405 9.713039 2.536634 2.536577 11.902845 11.235406 11.234121 0.000000 8.196378 2.666601 6.859246 8.370771 7.135275 5.050556 6.824383 6.177255 3.987855 4.810266 4.891498 6.238118 9.047883 2.175411 10.462565 1.102883 4.789441 4.678479 6.997125 9.021424 8.843545 3.107071 2.535019 11.195663 10.635995 10.784113 1.792185 0.000000 8.196255 2.666754 6.856204 8.374451 7.135705 5.050232 6.824530 6.177496 3.987977 4.810332 4.891660 6.238216 9.046933 2.175404 10.461426 1.102882 4.789632 4.678244 6.997158 8.839265 9.023425 2.534830 3.107106 11.194389 10.784117 10.633773 1.792170 1.788778 0.000000 0.6320767 0.2955444 0.2024340 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7068 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.191602588522 -835.326001641570 -0.134399053048 -835.474103372886 -0.148101731316 -834.396305751825 1.077797621061 -835.445753283309 -1.049447531484 -835.568868201716 -0.123114918407 -835.576626847707 -0.007758645992 -835.578102934651 -0.001476086943 -835.578268290938 -0.000165356287 -835.578274080083 -0.000005789145 -835.578099619663 0.000174460420 -835.578098891114 0.000000728549 -835.578099761632 -0.000000870518 -835.578099805729 -0.000000044096 -835.578099860166 -0.000000054437 -835.578099865429 -0.000000005263 -835.578099866178 -0.000000000749 -835.578099866232 -0.000000000054 -835.578099866200 0.000000000032 -835.578099866 19 8.328713967288e+02 -4.301697011846e+03 1.458705468174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37045257e-02 2.88450536e-01 3.99429858e-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 29 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010168073 0.014747555 0.000401488 0.004946228 0.000684164 0.000039663 0.040970898 -0.090443558 -0.000513349 -0.097517770 0.011091576 -0.000943271 0.048123041 0.054485938 0.001036549 0.058528264 0.066919422 0.001169220 0.002485294 -0.004410709 -0.000054314 0.016113132 0.005445811 0.000170397 -0.000395925 0.013229488 0.000171237 -0.001523269 -0.012874774 -0.000176431 0.007077912 -0.000245331 0.000026101 -0.013164471 0.002430213 -0.000040984 -0.002693366 -0.008180720 -0.000347568 0.004607737 0.008336094 0.000128516 -0.011147168 0.002194308 -0.000124556 0.010412232 -0.004033448 0.000009403 -0.055000494 -0.065330856 -0.001131230 -0.001981276 0.002182838 0.000019500 -0.000072590 0.001095300 -0.000009361 -0.000379869 0.005086795 0.001170710 -0.000389222 0.004993573 -0.001093315 0.000359435 -0.004554966 0.000707609 0.000362115 -0.004551901 -0.000819529 -0.002534154 0.005653457 -0.000005080 0.002360978 0.000874321 -0.002660846 0.002038468 0.000534806 0.002950331 0.002393239 -0.005222773 -0.000056628 -0.001885677 -0.000021434 -0.003240729 -0.001925648 -0.000115190 0.003216466 0.097517770 0.021935833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.603410418784 -835.603434419730 -0.000024000946 -835.603434275919 0.000000143811 -835.603433784982 0.000000490937 -835.603434819214 -0.000001034232 -835.603435008990 -0.000000189777 -835.603435010170 -0.000000001179 -835.603435010261 -0.000000000092 -835.603435010235 0.000000000026 -835.603435010 9 8.317629927582e+02 -4.257318266279e+03 1.437214445092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.823445 -18.820723 -18.799597 -18.796383 -14.212745 -14.031674 -10.014567 -10.007609 -9.993401 -9.981493 -9.980843 -9.977924 -9.964590 -9.955730 -9.948140 -9.907257 -9.906954 -1.108537 -1.003909 -1.000357 -0.951175 -0.853225 -0.829455 -0.769236 -0.737796 -0.720320 -0.691930 -0.676583 -0.619359 -0.595656 -0.570785 -0.560203 -0.535687 -0.500827 -0.491083 -0.485255 -0.471485 -0.452812 -0.452222 -0.451393 -0.433086 -0.432103 -0.398416 -0.393252 -0.372539 -0.370256 -0.365120 -0.361656 -0.356254 -0.344962 -0.331476 -0.322035 -0.317898 -0.313362 -0.312221 -0.306864 -0.280788 -0.267473 -0.264099 -0.254556 -0.231850 -0.215923 -0.144000 -0.083803 -0.058849 -0.029259 0.012010 0.015508 0.029878 0.052954 0.067938 0.073728 0.074144 0.086879 0.092903 0.096930 0.126350 0.130136 0.133846 0.144414 0.146632 0.150044 0.155018 0.160914 0.164418 0.168496 0.170618 0.178122 0.186790 0.197197 0.215119 0.222772 0.233547 0.235457 0.248251 0.253701 0.255617 0.256016 0.269482 0.274984 0.279188 0.283912 0.290023 0.291821 0.291980 0.307742 0.318514 0.334754 0.350467 0.362565 0.362898 0.372238 0.372591 0.378458 0.378890 0.390490 0.400968 0.422099 0.434946 0.448904 0.460720 0.465816 0.487462 0.508938 0.516993 0.536947 0.546950 0.549869 0.557814 0.590882 0.598233 0.603769 0.633534 0.656141 0.662465 0.669705 0.705124 0.734127 0.736835 0.786324 0.810395 0.815391 0.823939 0.825148 0.839350 0.850535 0.857353 0.875228 0.899276 0.927348 0.946303 0.963528 1.023110 1.027866 1.050323 1.055585 1.055904 1.062630 1.066226 1.068277 1.068363 1.087138 1.108773 1.117561 1.173514 1.180194 1.204406 1.261063 1.273368 1.301789 1.357866 1.377557 1.398975 1.580274 1.723532 1.783520 1.817977 22.221892 22.476923 22.479625 22.498409 22.578942 22.607744 22.612752 22.618634 22.654562 22.682132 22.750624 31.342065 31.471661 41.454961 41.519947 41.553857 41.564638 29.115331 29.115678 29.116467 29.116871 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85925 0.95156 0.90886 1.03752 1.09666 1.28491 0.23453 0.25109 0.45389 1.13234 0.85932 0.94652 0.90672 1.02495 1.10254 1.30087 0.23012 0.27364 0.46129 1.13276 0.85884 0.98924 0.93158 1.25861 0.97350 1.05595 0.39263 0.24852 0.38345 1.13278 0.85877 0.99546 0.92829 0.87424 1.38056 1.02467 0.18076 0.43362 0.36272 1.15966 0.83048 0.89319 0.64735 0.96116 0.97662 0.97069 0.08508 0.14095 0.31483 1.16047 0.82959 0.95585 0.76961 0.90622 0.97217 0.81606 0.18907 0.18272 0.22317 1.17439 0.81394 0.77288 0.28597 0.79440 0.93580 0.81875 0.00276 -0.04783 0.18526 1.17434 0.81386 0.75623 0.43203 0.88811 0.82668 0.86222 -0.11887 -0.10607 0.22320 1.17439 0.81386 0.77026 0.32808 0.78816 0.94126 0.82040 0.00920 -0.06243 0.19097 1.17427 0.81401 0.74608 0.57819 0.89867 0.96647 0.78617 0.11985 0.17284 0.25676 1.17427 0.81391 0.75163 0.43919 0.91570 0.88843 0.83137 -0.18403 -0.17195 0.21705 1.17429 0.81397 0.74555 0.58856 0.90075 0.94343 0.79465 0.07506 0.18867 0.26931 1.17444 0.81417 0.74998 0.61782 0.90323 0.70491 0.96734 0.07690 0.06998 0.17491 1.17444 0.81419 0.74970 0.61724 0.89443 0.71169 0.97008 0.06720 0.06954 0.17871 1.17421 0.81433 0.72517 0.69553 0.84765 0.93149 0.94452 0.10826 0.19636 0.23759 1.17421 0.81434 0.72504 0.69461 0.85035 0.93096 0.94231 0.10952 0.20178 0.23416 1.17456 0.81362 0.78395 0.32435 0.85417 0.88674 0.79392 0.20858 0.18428 0.20592 0.50306 0.18395 0.51264 0.20133 0.51418 0.26686 0.51419 0.26690 0.51400 0.26543 0.51400 0.26550 0.50661 0.28311 0.50736 0.25164 0.50740 0.25181 0.50657 0.27961 0.50766 0.25450 0.50766 0.25449 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.210646 -0.238320 -0.225087 -0.171867 0.019988 -0.004931 0.263666 0.248279 0.225857 -0.513321 0.324422 -0.494230 -0.253682 -0.247218 -0.675095 -0.677285 -0.230092 0.312997 0.286028 0.218963 0.218915 0.220570 0.220498 0.210282 0.241008 0.240790 0.213824 0.237841 0.237849 0.00000 5.10788612e-02 4.57713987e-01 8.10596914e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1298 1.1634 0.0206 1.1708 -95.9212 -111.8002 -97.7516 -35.8212 -0.4130 0.1415 5.9031 -9.9759 4.0728 -35.8212 -0.4130 0.1415 3.2493 12.9923 -107.0627 -22.4102 -12.4229 -34.7745 -3.9398 -1.5223 -40.8619 -13.2781 -4226.3247 -2378.2743 -199.2516 -201.7602 -10.6934 -107.8862 -9.6596 -11.1760 -11.6011 -1138.7221 -759.2942 -376.3200 -10.8288 -14.4506 64.8723 0 -835.603435 6.56E-9 4.814E-5 4.3888472,-7.4168516,3.0280044,-26.632154,-0.3070545,0.1051724 C01 [X(C11H12N2O4)] 0.0510789 0.457714 0.008106 @ -0.000022383 -0.000013898 0.000015247 0.000008188 0.000033340 -0.000002805 -0.000088801 -0.000102980 0.000038681 -0.000059201 -0.000119324 0.000025010 0.000094909 0.000117063 -0.000091173 -0.000014307 -0.000012227 -0.000047469 0.000006320 -0.000006347 -0.000001176 0.000198873 0.000176298 0.000023414 -0.000027626 -0.000012577 -0.000004204 -0.000105749 -0.000034789 0.000001802 -0.000004413 0.000050365 -0.000040322 0.000014119 -0.000078758 -0.000003559 0.000036795 0.000007301 -0.000000076 -0.000003264 -0.000018649 0.000000312 -0.000064332 -0.000065527 -0.000007241 0.000052946 0.000068313 0.000000481 -0.000021058 -0.000020824 0.000088149 0.000002048 -0.000002746 0.000003303 -0.000006033 0.000015340 -0.000001386 0.000011038 0.000014050 -0.000019288 0.000014189 0.000000356 0.000018661 -0.000009975 0.000002023 -0.000016331 -0.000010395 0.000001349 0.000016835 0.000005778 0.000003309 0.000006204 0.000007280 0.000023428 0.000017097 0.000011241 0.000018314 -0.000018699 -0.000007902 -0.000005710 -0.000000019 -0.000009179 -0.000018850 0.000020754 -0.000009106 -0.000017643 -0.000022201 224.12869999999987 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268203 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11749.inp" -scrdir="/scratch/" chk=000268203-Freq.chk nprocshared=4 mem=7GB #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 000268203 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000055 0.030138 0.004735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.003617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.7374201178 194 456 194 62 62 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 29 29 29 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 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.647505 0.000000 4.227422 4.988722 0.000000 2.629718 6.093213 2.276872 0.000000 2.934376 4.930712 1.299865 1.286424 0.000000 5.982561 3.538553 7.555279 7.706765 6.934753 0.000000 1.383132 4.264385 3.705109 2.905675 2.565876 4.915181 0.000000 2.437570 3.754648 2.375696 2.397385 1.484394 5.453104 1.432998 0.000000 4.262796 1.387184 4.092386 4.841401 3.767306 3.581532 2.880096 2.453528 0.000000 3.735217 2.478760 2.687035 3.631135 2.452258 4.913327 2.480795 1.413594 1.406504 0.000000 3.754126 2.392284 4.975473 5.111500 4.302323 2.632466 2.476574 2.820923 1.430521 2.441157 0.000000 2.463733 3.694810 4.807159 4.317157 3.827052 3.542986 1.420044 2.433893 2.462740 2.814029 1.412476 0.000000 1.488997 6.497114 5.715265 4.024680 4.423340 5.999731 2.470019 3.794210 5.166262 4.950624 4.283962 2.871711 0.000000 6.539853 1.486446 4.816150 6.410068 5.144721 4.969951 5.191425 4.313209 2.465007 2.899754 3.758383 4.927072 7.583599 0.000000 2.408297 7.911492 6.354632 4.297174 5.069316 7.511250 3.714938 4.837629 6.549899 6.139978 5.772836 4.362804 1.524300 8.906146 0.000000 7.941288 2.414683 6.303047 7.933364 6.668973 5.286853 6.569476 5.799258 3.720483 4.391537 4.795942 6.107771 8.884337 1.524252 10.265700 0.000000 4.928467 2.765697 6.375695 6.526741 5.739214 1.195582 3.780446 4.257904 2.485779 3.759393 1.437035 2.464767 5.135369 4.251640 6.659660 4.883740 0.000000 4.575582 2.797155 2.241180 3.854102 2.569875 5.774829 3.442290 2.138793 2.194843 1.091763 3.451870 3.904340 5.893944 2.618813 6.976093 4.134922 4.673210 0.000000 2.731248 4.543337 5.805451 5.028272 4.737015 3.473208 2.183584 3.435144 3.438256 3.905482 2.151708 1.091908 2.527124 5.874034 4.043572 6.946789 2.651439 4.996124 0.000000 2.127154 6.421033 6.147027 4.631131 4.895310 5.613707 2.756576 4.109784 5.157243 5.119657 4.152174 2.816631 1.108547 7.585083 2.190424 8.812490 4.839668 6.106589 2.291600 0.000000 2.127159 6.423810 6.153864 4.626571 4.897565 5.614321 2.757544 4.112121 5.159826 5.122727 4.153529 2.816953 1.108546 7.588508 2.190253 8.815835 4.840296 6.110307 2.289722 1.807774 0.000000 6.479239 2.122285 4.402459 6.111664 4.845689 5.532115 5.188888 4.186251 2.744254 2.840081 4.081172 5.104967 7.605522 1.108439 8.857037 2.191009 4.737959 2.370973 6.095250 7.553681 7.770177 0.000000 6.479456 2.122273 4.407072 6.106507 4.844967 5.532676 5.188767 4.185894 2.744208 2.839967 4.081160 5.104994 7.606766 1.108445 8.858471 2.191059 4.738002 2.371311 6.095385 7.768038 7.558778 1.804673 0.000000 3.383376 8.657208 7.441093 5.402149 6.149799 7.837587 4.591467 5.817879 7.331122 7.062356 6.404184 5.000427 2.164930 9.744697 1.105048 11.048515 7.113661 7.952242 4.463024 2.538049 2.536564 9.738927 9.740504 0.000000 2.654386 8.176984 6.211732 4.083274 4.969728 8.021532 3.973900 4.931620 6.807742 6.272345 6.153383 4.779236 2.174064 9.083265 1.102594 10.478960 7.122887 7.028747 4.586481 3.105583 2.533027 9.078244 8.900255 1.793434 0.000000 2.656274 8.176284 6.207898 4.091441 4.970328 8.021277 3.974920 4.931931 6.807338 6.271913 6.153469 4.779950 2.174300 9.082242 1.102594 10.477814 7.122962 7.027851 4.587625 2.532362 3.105655 8.897786 9.078557 1.793452 1.786910 0.000000 8.701725 3.386883 6.561525 8.403028 7.118350 6.391748 7.355612 6.435824 4.590389 5.026495 5.777526 7.034021 9.739774 2.164187 11.070308 1.104925 5.964892 4.548949 7.926185 9.709405 9.713039 2.536634 2.536577 11.902845 11.235407 11.234121 0.000000 8.196378 2.666601 6.859246 8.370771 7.135274 5.050556 6.824383 6.177255 3.987855 4.810266 4.891499 6.238118 9.047882 2.175411 10.462565 1.102883 4.789442 4.678479 6.997124 9.021423 8.843545 3.107072 2.535019 11.195663 10.635995 10.784113 1.792184 0.000000 8.196255 2.666754 6.856204 8.374451 7.135705 5.050232 6.824531 6.177496 3.987977 4.810332 4.891661 6.238216 9.046933 2.175404 10.461427 1.102882 4.789633 4.678244 6.997158 8.839265 9.023426 2.534830 3.107107 11.194390 10.784118 10.633773 1.792170 1.788778 0.000000 C11H12N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:16,15,14,13,12,10,17,11,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.1,14.1,15.1/rA:29OOO1O1NN1C3C3C3C3C3C3CCCCC2HHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s2;s8s9;s9;s7s11;s1;s2;s13;s14;s6s11;s10;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6320767 0.2955444 0.2024340 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= 8001 NPrTT= 41434 LenC2= 7068 LenP2D= 23095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.68D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.202384132215 -835.333728589396 -0.131344457181 -835.499014007145 -0.165285417749 -834.467721236790 1.031292770355 -835.478666629492 -1.010945392702 -835.477096837289 0.001569792203 -835.588317729643 -0.111220892354 -835.601059897455 -0.012742167812 -835.603368901237 -0.002309003782 -835.603420788219 -0.000051886983 -835.603441519097 -0.000020730877 -835.603384977999 0.000056541097 -835.603384778115 0.000000199885 -835.603385091540 -0.000000313426 -835.603385147738 -0.000000056198 -835.603385319910 -0.000000172172 -835.603385328463 -0.000000008553 -835.603385329457 -0.000000000994 -835.603385329638 -0.000000000181 -835.603385329645 -0.000000000007 -835.603385329642 0.000000000004 -835.603385330 21 8.317631139259e+02 -4.257318612961e+03 1.437214693587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614120. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 8.47D+02 2.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 9.15D+02 8.32D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.82D+00 1.64D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 1.20D-03 3.70D-03. 64 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.60D-07 5.55D-05. 16 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 2.95D-11 9.13D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.43D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.909 10.174 198.941 0.165 -0.069 76.137 432.219 30.575 470.823 1.208 -0.482 118.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.500S Thu Mar 1 17:06:12 2018 -18.82344 -18.82072 -18.79959 -18.79638 -14.21275 -14.03167 -10.01457 -10.00761 -9.99340 -9.98149 -9.98084 -9.97792 -9.96459 -9.95573 -9.94814 -9.90725 -9.90696 -1.10854 -1.00390 -1.00036 -0.95117 -0.85322 -0.82946 -0.76923 -0.73779 -0.72032 -0.69193 -0.67658 -0.61935 -0.59565 -0.57078 -0.56020 -0.53568 -0.50083 -0.49108 -0.48525 -0.47149 -0.45281 -0.45222 -0.45139 -0.43308 -0.43210 -0.39841 -0.39325 -0.37253 -0.37025 -0.36512 -0.36165 -0.35625 -0.34496 -0.33147 -0.32203 -0.31790 -0.31336 -0.31222 -0.30686 -0.28079 -0.26747 -0.26410 -0.25455 -0.23185 -0.21592 -0.14400 -0.08380 -0.05884 -0.02926 0.01201 0.01551 0.02988 0.05296 0.06794 0.07373 0.07415 0.08689 0.09291 0.09693 0.12635 0.13013 0.13384 0.14442 0.14664 0.15005 0.15502 0.16092 0.16442 0.16850 0.17062 0.17812 0.18680 0.19720 0.21511 0.22282 0.23354 0.23546 0.24824 0.25371 0.25559 0.25602 0.26949 0.27498 0.27920 0.28391 0.29003 0.29185 0.29200 0.30775 0.31850 0.33473 0.35048 0.36257 0.36291 0.37222 0.37260 0.37844 0.37888 0.39048 0.40097 0.42211 0.43494 0.44892 0.46073 0.46581 0.48744 0.50896 0.51702 0.53694 0.54695 0.54987 0.55783 0.59087 0.59824 0.60377 0.63353 0.65610 0.66248 0.66971 0.70514 0.73411 0.73683 0.78633 0.81042 0.81538 0.82394 0.82513 0.83936 0.85054 0.85736 0.87524 0.89929 0.92735 0.94633 0.96354 1.02315 1.02785 1.05034 1.05558 1.05590 1.06263 1.06623 1.06827 1.06836 1.08714 1.10877 1.11755 1.17348 1.18022 1.20439 1.26106 1.27337 1.30183 1.35783 1.37752 1.39895 1.58032 1.72356 1.78355 1.81795 22.22190 22.47691 22.47961 22.49841 22.57895 22.60774 22.61274 22.61863 22.65456 22.68214 22.75063 31.34207 31.47166 41.45497 41.51995 41.55386 41.56464 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.210661 -0.238306 -0.225102 -0.171798 0.019967 -0.004912 0.263792 0.248005 0.226004 -0.513257 0.324623 -0.494197 -0.253663 -0.247228 -0.675052 -0.677272 -0.230231 0.312887 0.285972 0.218951 0.218902 0.220556 0.220484 0.210262 0.240993 0.240776 0.213817 0.237840 0.237848 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 O O O O N N C C C C C C C C C C C -0.210661 -0.238306 -0.225102 -0.171798 0.019967 -0.004912 0.263792 0.248005 0.226004 -0.200370 0.324623 -0.208225 0.184190 0.193812 0.016979 0.012234 -0.230231 0.00000 -2.03665453e-02 4.60108625e-01 2.68358097e-03 2.20909470e+02 1.01741484e+01 1.98941103e+02 1.65418506e-01 -6.90946573e-02 7.61371802e+01 -14.0561 -9.4826 -5.3697 -0.0008 -0.0004 0.0003 4.2513 34.2367 72.7289 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 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 -13.8383 34.2362 72.7274 77.8128 95.4200 102.3373 102.9003 106.2147 140.2226 171.3689 202.8619 232.1891 233.2766 240.1651 267.4056 312.9088 337.0073 353.0860 366.6201 396.1680 422.2629 502.0527 505.0684 550.5086 561.7781 625.2428 670.6484 691.3693 725.0725 736.2058 746.4585 795.7870 824.7486 826.6372 858.1019 877.5454 908.3716 915.7269 1011.4491 1022.3551 1038.0202 1114.6011 1116.1163 1128.7918 1134.5088 1137.0100 1181.7549 1197.0034 1252.6448 1263.8387 1265.2838 1283.8181 1341.4100 1359.8133 1368.8967 1374.2203 1401.6468 1402.8300 1414.3612 1458.6966 1460.2941 1467.3801 1474.8757 1481.6730 1485.5024 1497.2581 1557.8815 1617.6967 2182.2939 2966.0005 2969.2951 3001.8340 3002.9610 3030.8043 3031.8407 3099.4107 3100.4019 3112.3503 3115.6371 3183.7714 3188.0741 12.1060 4.2184 8.1862 3.7483 4.2010 4.9750 1.6855 1.5957 6.8654 5.7944 4.6190 1.2662 1.3155 5.8381 3.8379 5.5378 5.5024 8.8008 7.4338 5.9165 4.9770 7.1490 4.8314 7.5684 7.4814 8.3680 5.3505 7.1552 9.4028 3.1653 7.5582 4.4797 1.1014 1.1297 3.6019 1.5892 1.4478 4.0340 2.9375 2.6392 3.9885 2.2480 2.2132 1.4192 1.4372 3.0643 8.8960 3.4413 1.7454 1.1480 1.1378 2.8729 6.7913 1.4906 1.3987 8.4509 1.3165 1.2568 5.5375 1.0384 1.0388 1.3443 1.0722 1.1477 1.0819 1.7215 10.0144 7.2110 12.6312 1.0551 1.0556 1.0364 1.0366 1.1084 1.1083 1.0989 1.0988 1.1017 1.1017 1.0912 1.0905 0.0014 0.0029 0.0255 0.0134 0.0225 0.0307 0.0105 0.0106 0.0795 0.1003 0.1120 0.0402 0.0422 0.1984 0.1617 0.3195 0.3682 0.6464 0.5887 0.5471 0.5229 1.0617 0.7261 1.3514 1.3911 1.9274 1.4179 2.0151 2.9125 1.0108 2.4813 1.6714 0.4414 0.4548 1.5627 0.7211 0.7039 1.9930 1.7706 1.6253 2.5320 1.6455 1.6244 1.0654 1.0899 2.3340 7.3198 2.9051 1.6136 1.0803 1.0733 2.7898 7.1998 1.6240 1.5443 9.4029 1.5239 1.4572 6.5266 1.3019 1.3052 1.7054 1.3741 1.4845 1.4066 2.2738 14.3200 11.1184 35.4423 5.4686 5.4833 5.5026 5.5077 5.9987 6.0021 6.2197 6.2233 6.2876 6.3007 6.5170 6.5301 0.2827 3.3099 1.5868 0.0189 1.9853 3.0837 1.9413 3.8930 4.9338 5.8840 0.3300 0.0002 2.9573 0.7219 0.0912 0.3421 0.1319 0.1208 2.9381 3.6278 0.0065 5.6757 4.5592 1.2589 1.9274 2.5724 0.4104 13.4715 5.9332 0.1786 25.6244 2.8393 8.6678 11.7559 5.4149 17.2343 27.3891 135.7392 15.9190 158.0086 11.7451 4.4093 1.6964 5.8332 5.8125 11.0747 449.5934 295.3650 37.3026 0.0192 0.0441 15.7155 28.8817 29.3533 18.1877 214.6113 124.0810 0.5031 26.8474 13.0288 13.4102 198.7240 6.2555 39.8887 3.2726 135.4613 24.6566 1.6878 12.9505 35.7611 26.3640 19.1100 17.4424 26.2286 27.7375 21.0841 21.1077 28.5344 26.6131 1.8231 9.4397 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.50 0.01 0.00 -0.65 0.00 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