Gaussian 09 GINC-KIMIK2019 CBGUSER 000210812 EM64L-G09RevD.01 20-Nov-2017 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 257.09516099999985 0 1 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17711.inp" -scrdir="/scratch/" chk=000210812.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 000210812 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 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 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 1 1 2 3 3 4 5 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 2 4 5 6 11 7 9 17 18 11 9 12 13 10 11 19 14 20 15 21 16 22 16 23 24 25 26 27 28 29 30 1.6943 1.6376 1.6251 1.4633 1.3561 1.3859 1.415 1.4511 1.4552 1.3511 1.4533 1.4062 1.4068 1.3723 1.4495 1.0775 1.3967 1.0907 1.3957 1.0921 1.3988 1.0897 1.3994 1.0896 1.0896 1.0984 1.1005 1.0984 1.1002 1.0975 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 7 1 1 3 9 9 12 3 3 8 9 9 11 2 2 7 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 3 4 5 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 4 5 6 5 6 6 11 9 17 18 11 12 13 13 8 10 10 11 19 19 7 10 10 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 95.6107 103.8708 115.4088 102.399 120.0234 116.394 115.8244 108.574 114.6265 115.6774 106.8909 119.7208 120.3436 119.9357 115.5632 109.2081 135.2283 104.3732 129.7717 125.8547 119.7017 129.2396 110.9488 119.7559 120.1197 120.1241 119.8641 119.7238 120.4121 120.2184 119.7771 120.0045 120.1294 119.8515 120.0192 120.0965 119.9597 119.9438 109.6851 102.402 112.0716 110.0943 112.0535 110.1199 101.9471 110.7831 110.9102 110.5009 110.2458 112.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 2 5 6 2 4 6 1 1 9 7 7 1 1 1 1 1 1 3 3 12 12 13 13 9 9 13 13 9 9 12 12 3 3 8 8 9 9 19 19 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 23 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 4 4 4 5 5 5 11 11 7 9 9 17 17 17 18 18 18 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 17 17 17 18 18 18 7 10 11 8 10 25 26 27 28 29 30 2 10 3 10 3 10 14 20 14 20 15 21 15 21 11 19 11 19 2 7 2 7 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 -179.4608 76.2692 -52.3565 84.1887 -170.2519 -39.5032 48.6368 -50.4191 176.6571 -132.8587 51.3244 -0.7163 -179.7164 0.4818 -75.2711 167.8388 49.8549 -179.1627 63.2437 -61.8086 -175.8383 0.6935 166.2717 -13.9939 -13.7751 165.9592 179.815 -0.415 -0.1383 179.6317 -179.8271 0.1987 0.1259 -179.8483 -0.0602 -179.8466 -179.8064 0.4071 175.7124 -0.3974 -4.4901 179.4001 0.0516 179.9884 -179.7185 0.2183 -0.0264 179.9772 179.9476 -0.0488 0.048 -179.9944 -179.8887 0.0689 -0.0607 179.9817 179.9357 -0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 180 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= 9316 NPrTT= 47384 LenC2= 7929 LenP2D= 25219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.16D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00200 0.00967 0.01111 0.01768 0.01818 0.02015 0.02023 0.02061 0.02076 0.02100 0.02102 0.02112 0.02121 0.02125 0.02189 0.02390 0.02466 0.03074 0.03951 0.04438 0.10090 0.10253 0.10741 0.10775 0.12202 0.12709 0.14475 0.15595 0.15994 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16063 0.16168 0.16841 0.17480 0.19959 0.21678 0.22001 0.22003 0.23488 0.24210 0.24655 0.24932 0.24972 0.25032 0.25306 0.31336 0.32168 0.33636 0.33716 0.33769 0.33876 0.33902 0.33995 0.34581 0.34742 0.34853 0.34859 0.34928 0.36352 0.36871 0.37685 0.37944 0.38873 0.39769 0.41341 0.41636 0.42713 0.44906 0.45029 0.45595 0.45881 0.46501 0.48197 0.49142 0.53150 0.54534 0.56497 RFO step: Lambda=-2.99005171D-08. 1 2 0.00022248 0.00000004 0.00000003 0.00000001 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 3.35238 3.23110 3.21134 2.98735 2.63262 2.76898 2.66750 2.80790 2.81949 2.56720 2.76482 2.68820 2.68831 2.62484 2.71174 2.05300 2.66255 2.07019 2.66354 2.06802 2.67485 2.06975 2.67404 2.06977 2.07006 2.08508 2.07729 2.08610 2.07727 2.08250 2.08471 1.69519 1.85051 2.00502 1.77498 2.09209 2.00409 2.13191 1.90937 2.07999 2.09924 1.79506 2.09659 2.10356 2.08303 2.04557 1.89856 2.33904 1.82767 2.25317 2.20228 2.04434 2.24412 1.99397 2.09811 2.09459 2.09047 2.09653 2.08231 2.10434 2.09878 2.08900 2.09540 2.10009 2.08844 2.09465 2.08983 2.09603 2.09732 1.92223 1.82163 1.92897 1.92824 1.93495 1.92491 1.81104 1.92086 1.92592 1.93762 1.93185 1.93323 -2.92555 1.53568 -0.69717 1.19890 3.08492 -0.96717 0.89769 -0.86560 3.13109 -2.53334 0.65271 -0.01585 -3.13326 0.01338 -1.12980 3.08347 1.01416 -3.12024 1.08860 -1.05021 -3.09039 0.01309 3.10929 -0.03894 -0.03020 3.10475 -3.14111 -0.00372 -0.00159 3.13580 3.14085 -0.00053 0.00134 -3.14004 -0.00518 -3.13535 -3.14054 0.01248 3.09266 -0.00555 -0.05992 3.12506 0.00065 3.14062 -3.13675 0.00322 -0.00014 -3.14142 3.14123 -0.00005 0.00056 3.14107 -3.13940 0.00111 -0.00081 -3.14132 3.14047 -0.00004 0.00003 0.00006 0.00003 -0.00006 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00008 -0.00018 0.00000 0.00012 -0.00002 0.00009 0.00008 0.00003 0.00000 0.00002 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00005 0.00004 -0.00001 -0.00004 -0.00001 0.00019 -0.00002 0.00007 0.00016 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00018 0.00017 0.00020 -0.00033 -0.00037 -0.00042 0.00003 -0.00002 0.00004 -0.00030 -0.00035 -0.00007 0.00002 0.00006 0.00013 0.00011 0.00010 0.00010 0.00009 0.00013 0.00002 0.00006 0.00035 0.00030 0.00036 0.00031 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00017 -0.00018 -0.00015 0.00007 0.00003 0.00004 -0.00002 -0.00003 -0.00004 0.00008 0.00019 0.00008 -0.00005 -0.00004 -0.00030 -0.00030 -0.00032 0.00005 0.00003 0.00007 0.00001 -0.00008 -0.00023 -0.00024 -0.00024 -0.00024 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00011 0.00000 -0.00010 -0.00005 0.00006 0.00004 0.00016 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00012 0.00017 0.00009 -0.00016 -0.00005 0.00014 0.00000 0.00010 0.00004 0.00004 0.00000 0.00002 0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00009 0.00005 0.00001 -0.00004 -0.00001 0.00018 -0.00001 0.00011 0.00019 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00004 0.00006 -0.00001 0.00001 0.00000 0.00005 -0.00026 -0.00034 -0.00037 0.00001 -0.00005 0.00000 -0.00023 -0.00016 0.00001 -0.00002 0.00001 -0.00017 -0.00020 -0.00022 0.00015 0.00012 0.00019 0.00003 -0.00002 0.00012 0.00007 0.00012 0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00013 0.00002 -0.00009 -0.00003 0.00003 0.00007 0.00013 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 3.35251 3.23127 3.21142 2.98719 2.63257 2.76912 2.66750 2.80800 2.81953 2.56724 2.76482 2.68822 2.68833 2.62488 2.71169 2.05302 2.66257 2.07019 2.66356 2.06802 2.67487 2.06976 2.67407 2.06978 2.07007 2.08508 2.07729 2.08611 2.07727 2.08250 2.08471 1.69527 1.85042 2.00507 1.77499 2.09205 2.00408 2.13208 1.90937 2.08010 2.09943 1.79502 2.09661 2.10355 2.08302 2.04559 1.89856 2.33902 1.82769 2.25312 2.20232 2.04437 2.24406 1.99401 2.09812 2.09458 2.09048 2.09653 2.08230 2.10435 2.09878 2.08900 2.09540 2.10009 2.08844 2.09465 2.08983 2.09603 2.09732 1.92220 1.82162 1.92894 1.92828 1.93494 1.92495 1.81104 1.92081 1.92588 1.93766 1.93190 1.93322 -2.92554 1.53567 -0.69712 1.19863 3.08458 -0.96754 0.89770 -0.86565 3.13109 -2.53357 0.65254 -0.01585 -3.13328 0.01339 -1.12997 3.08328 1.01394 -3.12009 1.08872 -1.05001 -3.09036 0.01307 3.10941 -0.03887 -0.03008 3.10483 -3.14110 -0.00372 -0.00159 3.13579 3.14083 -0.00054 0.00132 -3.14004 -0.00521 -3.13548 -3.14052 0.01239 3.09262 -0.00552 -0.05985 3.12519 0.00066 3.14061 -3.13673 0.00323 -0.00013 -3.14141 3.14124 -0.00005 0.00055 3.14106 -3.13940 0.00111 -0.00082 -3.14133 3.14047 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.000994 0.000222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738217e-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 1 1 2 3 3 4 5 7 8 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 2 4 5 6 11 7 9 17 18 11 9 12 13 10 11 19 14 20 15 21 16 22 16 23 24 25 26 27 28 29 30 1.774 1.7098 1.6994 1.5808 1.3931 1.4653 1.4116 1.4859 1.492 1.3585 1.4631 1.4225 1.4226 1.389 1.435 1.0864 1.409 1.0955 1.4095 1.0943 1.4155 1.0953 1.415 1.0953 1.0954 1.1034 1.0993 1.1039 1.0992 1.102 1.1032 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 4 4 5 1 7 1 1 3 9 9 12 3 3 8 9 9 11 2 2 7 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 4 4 4 25 25 26 5 5 5 28 28 29 1 1 1 1 1 1 2 3 4 5 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 4 5 6 5 6 6 11 9 17 18 11 12 13 13 8 10 10 11 19 19 7 10 10 14 20 20 15 21 21 16 22 22 16 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 97.1274 106.0267 114.8792 101.699 119.8678 114.8257 122.1493 109.3991 119.1745 120.2775 102.8495 120.126 120.5252 119.3487 117.2026 108.7794 134.0172 104.7176 129.0974 126.1815 117.1318 128.5787 114.2463 120.2131 120.0111 119.7754 120.1224 119.3078 120.5698 120.2511 119.6911 120.0577 120.3261 119.659 120.0149 119.7385 120.0937 120.1677 110.1357 104.3719 110.5216 110.4799 110.8645 110.2891 103.7651 110.0571 110.3468 111.0173 110.6868 110.766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 2 5 6 2 4 6 1 1 9 7 7 1 1 1 1 1 1 3 3 12 12 13 13 9 9 13 13 9 9 12 12 3 3 8 8 9 9 19 19 8 8 20 20 8 8 21 21 12 12 22 22 13 13 23 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 4 4 4 5 5 5 11 11 7 9 9 17 17 17 18 18 18 11 11 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 11 11 17 17 17 18 18 18 7 10 11 8 10 25 26 27 28 29 30 2 10 3 10 3 10 14 20 14 20 15 21 15 21 11 19 11 19 2 7 2 7 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 -167.6217 87.9878 -39.9449 68.6917 176.7527 -55.4147 51.4339 -49.5955 179.3983 -145.1499 37.3972 -0.9084 -179.5223 0.7666 -64.733 176.6701 58.1069 -178.7766 62.3722 -60.1724 -177.0664 0.75 178.1494 -2.231 -1.7303 177.8893 -179.9724 -0.213 -0.0913 179.6681 179.9572 -0.0303 0.0766 -179.9109 -0.297 -179.6423 -179.9396 0.7151 177.1961 -0.3178 -3.4334 179.0527 0.0374 179.9442 -179.7226 0.1843 -0.008 -179.9903 179.9794 -0.0029 0.0319 179.9699 -179.8746 0.0634 -0.0467 -179.9846 179.9356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.09516099999985 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.694265 0.000000 4.691787 3.485129 0.000000 1.637635 2.468790 5.905621 0.000000 1.625095 2.613734 4.875866 2.542764 0.000000 1.463306 2.671954 5.062678 2.687224 2.626109 0.000000 3.711520 2.340976 1.385900 4.727398 3.904076 4.412803 0.000000 5.778397 4.992891 2.426707 7.223748 6.162516 5.509332 3.613476 0.000000 4.463015 3.559066 1.414957 5.850754 4.892069 4.414805 2.274222 1.453314 0.000000 3.242385 2.535177 2.272200 4.635785 3.959647 3.098528 2.307979 2.612837 1.372276 0.000000 2.590652 1.356149 2.198667 3.755513 3.196650 3.122699 1.351055 3.678638 2.229742 1.449504 0.000000 6.143111 5.677563 3.711163 7.653937 6.607078 5.540312 4.738689 1.406223 2.473053 3.146209 4.483723 0.000000 6.932933 5.957730 2.791280 8.315290 7.203307 6.818351 4.161276 1.406788 2.481306 3.812218 4.610118 2.435348 0.000000 7.524258 7.067220 4.841740 9.042135 7.943149 6.860056 5.997232 2.424382 3.751762 4.536097 5.853185 1.396661 2.801428 0.000000 8.178550 7.292772 4.181680 9.605427 8.442885 7.923338 5.553999 2.425346 3.757217 5.018808 5.949794 2.803513 1.395674 2.424523 0.000000 8.436835 7.773029 5.031043 9.929301 8.769435 7.942561 6.338304 2.798631 4.251931 5.312016 6.473799 2.423627 2.422189 1.398831 1.399408 0.000000 2.601565 3.151368 6.574572 1.451129 3.885991 3.100616 5.476670 7.676929 6.366858 5.079065 4.395880 8.008873 8.804113 9.366849 10.051810 10.303932 0.000000 2.609235 2.942756 5.075756 2.898806 1.455243 3.913613 3.916008 6.815616 5.475436 4.732828 3.618096 7.493374 7.662357 8.827678 8.970337 9.491562 4.328334 0.000000 3.194890 2.944789 3.327306 4.594698 4.135154 2.577971 3.336334 3.099518 2.221749 1.077544 2.256519 3.162328 4.439783 4.517941 5.484415 5.517234 4.855151 5.151005 0.000000 5.535500 5.323276 4.071174 7.051978 6.093780 4.739149 4.841274 2.169438 2.693002 2.863854 4.289916 1.090717 3.424715 2.160879 3.894222 3.412350 7.352005 7.135723 2.538212 0.000000 6.992297 5.834102 2.430938 8.268538 7.188515 7.101438 3.774707 2.166845 2.699840 4.047194 4.513909 3.423231 1.092094 3.893507 2.164192 3.414579 8.812897 7.441347 4.861716 4.324821 0.000000 8.013692 7.735746 5.812363 9.537115 8.469212 7.180612 6.890735 3.411918 4.627150 5.214385 6.601952 2.156298 3.891080 1.089655 3.411722 2.160678 9.798485 9.469835 4.995040 2.485220 4.983160 0.000000 9.082282 8.099356 4.815890 10.470566 9.289252 8.916885 6.194997 3.413063 4.634943 5.948939 6.753690 3.893094 2.156148 3.411663 1.089585 2.161294 10.938823 9.705407 6.491386 4.983802 2.490856 4.311106 0.000000 9.493695 8.858592 6.091898 10.995269 9.813112 8.947845 7.414149 3.888276 5.341574 6.386086 7.562775 3.409892 3.408541 2.160191 2.160540 1.089645 11.348851 10.550773 6.541144 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4.501352 5.519665 5.536153 4.952009 5.410762 0.000000 5.629715 5.316570 4.121432 7.107620 6.471814 4.718270 4.937164 2.186918 2.723286 2.853565 4.284682 1.095496 3.450613 2.172166 3.922717 3.439835 7.328895 7.611868 2.469880 0.000000 7.219749 5.948463 2.458599 8.525526 7.669894 7.253564 3.896130 2.178415 2.718680 4.100410 4.575054 3.444748 1.094349 3.923201 2.180186 3.444814 8.856474 8.097681 4.914634 4.351976 0.000000 8.111497 7.755587 5.882849 9.600385 8.851214 7.135505 7.017181 3.445328 4.669709 5.228865 6.618819 2.171067 3.924143 1.095263 3.441692 2.180863 9.774524 9.973040 4.963778 2.495499 5.018458 0.000000 9.293790 8.210978 4.874605 10.701534 9.769207 9.021060 6.338403 3.444791 4.674534 6.008230 6.819463 3.922511 2.171202 3.441482 1.095276 2.180031 10.975609 10.357394 6.539774 5.017991 2.508060 4.348304 0.000000 9.660530 8.939367 6.173906 11.153397 10.262697 8.979326 7.569640 3.933342 5.396414 6.437144 7.618183 3.440918 3.442235 2.181387 2.181799 1.095429 11.364246 11.151855 6.563676 4.342849 4.350434 2.513320 2.513417 0.000000 3.044234 2.822237 5.909511 2.134016 4.432465 3.811375 4.782656 7.170278 5.861383 4.724210 3.940425 7.610494 8.233712 8.966799 9.500083 9.832031 1.103376 4.760078 4.723982 7.054364 8.189179 9.464152 10.347329 10.883250 0.000000 3.640935 4.104083 7.500167 2.055975 4.684590 4.419948 6.287033 8.746363 7.424910 6.188335 5.402643 9.092391 9.871002 10.454846 11.136805 11.405995 1.099256 4.892065 6.046672 8.427508 9.846750 10.870939 12.014097 12.453590 1.809567 0.000000 2.998514 3.678205 6.847076 2.139274 4.454398 3.150890 5.879595 7.634833 6.456353 5.140334 4.742813 7.759087 8.877142 9.068907 10.039473 10.130743 1.103918 5.177610 4.750789 6.988292 9.033504 9.373316 10.991176 11.137926 1.817609 1.807918 0.000000 3.638778 4.205398 6.385584 4.066217 2.053026 4.815934 5.283636 7.899252 6.642140 5.833479 4.926575 8.505967 8.747325 9.798543 10.008212 10.489477 5.520831 1.099244 6.082164 8.117882 8.550809 10.383907 10.733990 11.520466 5.842883 5.874628 6.141839 0.000000 3.041630 3.616412 6.556633 2.711196 2.137357 4.479214 5.239379 8.208418 6.820153 5.825809 4.745206 8.819142 9.142816 10.194389 10.474955 10.955323 4.064626 1.102009 6.026740 8.351310 8.935987 10.773449 11.241984 12.026854 4.437983 4.229088 4.842508 1.814299 0.000000 3.029767 2.845145 5.028192 3.440699 2.141890 4.468192 3.751193 6.872712 5.498393 4.763831 3.581135 7.668893 7.647806 9.013687 8.995936 9.613089 4.688161 1.103179 5.236319 7.388072 7.337959 9.712402 9.683803 10.684466 4.691733 5.150311 5.454516 1.811659 1.814799 0.000000 0.9140618 0.1559927 0.1484491 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= 206 206 206 206 206 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 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= 9316 NPrTT= 47384 LenC2= 7826 LenP2D= 24715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1196.78193593450 -1196.67627779516 0.105658139336 -1197.03868104327 -0.362403248111 -1197.15925746736 -0.120576424094 -1197.23391658302 -0.074659115657 -1197.23831714811 -0.004400565084 -1197.23946700436 -0.001149856254 -1197.23964203341 -0.000175029050 -1197.23966607467 -0.000024041263 -1197.23967738951 -0.000011314833 -1197.23967476825 0.000002621253 -1197.23967812185 -0.000003353599 -1197.23967810152 0.000000020331 -1197.23967815750 -0.000000055975 -1197.23967816557 -0.000000008071 -1197.23967816592 -0.000000000355 -1197.23967816596 -0.000000000035 -1197.23967816596 -0.000000000005 -1197.23967817 18 1.193745132333e+03 -5.707969496082e+03 1.869582507629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.99503232e-02 -7.99927331e-02 6.31822881e-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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.033260462 -0.048608422 -0.058648740 0.000368921 -0.022194465 -0.000184748 0.020632199 0.007154204 0.007129536 -0.026260059 -0.001830580 -0.001065468 0.003348369 0.019636716 -0.020579016 0.048247894 0.081618691 0.094660613 -0.040317441 -0.016295589 -0.015908336 -0.009877442 -0.000521385 0.000468884 0.015260174 0.000027483 -0.002428235 -0.015182876 -0.003454987 -0.003191181 0.044509465 -0.004887451 0.002811180 -0.003618352 0.004816425 0.004907131 -0.000570043 -0.008180781 -0.007213085 -0.000085965 0.008317232 0.007013047 0.006108244 -0.005629054 -0.004769475 0.011916947 0.002313338 0.001977903 -0.022595317 -0.010738517 0.006709593 -0.002492374 0.003954446 -0.027669965 0.000307542 0.003587930 0.004900476 -0.002236294 0.002014737 0.000954681 -0.000733229 -0.000953875 -0.000611477 0.000881816 0.003000015 0.002249280 0.002696426 -0.002172467 -0.001604524 0.003852602 0.000980656 0.000790182 0.001894608 -0.002337778 0.003530731 0.000058568 -0.002044782 0.006641452 0.001911360 0.001971083 0.002422070 -0.002149726 -0.004717697 -0.003538952 -0.002020303 -0.002377851 0.000523343 -0.000595254 -0.002447276 -0.000276901 0.094660613 0.019542883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1197.27565308909 -1197.27566788567 -0.000014796581 -1197.27566504702 0.000002838644 -1197.27566813810 -0.000003091075 -1197.27566821941 -0.000000081307 -1197.27566822818 -0.000000008770 -1197.27566822835 -0.000000000174 -1197.27566822835 0.000000000003 -1197.27566822836 -0.000000000015 -1197.27566823 9 1.192264290704e+03 -5.615799249696e+03 1.824707706723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.543855 -18.851020 -18.830620 -18.819819 -18.819544 -18.775298 -14.056053 -10.010248 -9.987023 -9.969857 -9.964702 -9.940359 -9.926243 -9.923827 -9.921086 -9.920652 -9.919885 -9.919450 -6.512602 -4.729274 -4.728701 -4.728329 -1.045640 -1.015465 -0.974699 -0.956031 -0.909320 -0.807280 -0.788677 -0.743322 -0.691096 -0.689444 -0.680793 -0.650994 -0.602623 -0.589121 -0.562810 -0.538405 -0.520161 -0.499259 -0.482151 -0.475193 -0.442869 -0.438687 -0.429271 -0.425062 -0.419750 -0.416243 -0.409389 -0.407820 -0.397569 -0.388417 -0.386813 -0.372677 -0.348971 -0.341793 -0.332332 -0.325035 -0.322151 -0.315813 -0.312443 -0.292372 -0.275103 -0.273186 -0.271732 -0.266557 -0.262699 -0.248720 -0.240174 -0.215617 -0.091919 -0.089904 -0.051047 -0.026067 -0.021394 -0.007487 0.013321 0.022357 0.041917 0.068689 0.078570 0.086226 0.099913 0.100976 0.103184 0.111977 0.114572 0.123172 0.135678 0.145510 0.157041 0.157458 0.162331 0.164300 0.165641 0.182793 0.195082 0.202076 0.209076 0.213298 0.220896 0.227994 0.234596 0.241764 0.245430 0.253634 0.265636 0.279005 0.287047 0.294140 0.299774 0.303168 0.315377 0.321940 0.329901 0.344904 0.350841 0.357588 0.364897 0.369229 0.378557 0.381490 0.389400 0.397012 0.403559 0.412112 0.425924 0.434998 0.442279 0.455010 0.471079 0.475455 0.481230 0.488358 0.499519 0.528196 0.536177 0.557792 0.561864 0.584084 0.598428 0.609330 0.628498 0.632309 0.642937 0.652499 0.654837 0.680671 0.703406 0.708318 0.727691 0.743452 0.749941 0.778001 0.791487 0.809434 0.828537 0.840060 0.858584 0.872129 0.888810 0.901017 0.923292 0.944393 0.950218 0.966915 0.984949 1.010526 1.027365 1.027918 1.041618 1.056906 1.066115 1.079012 1.094347 1.107289 1.129142 1.142515 1.166400 1.191012 1.250602 1.294357 1.351350 1.373712 1.471187 1.485399 1.537512 1.619420 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S 0.74229 1.22726 0.95473 1.02625 1.05015 0.22398 1.82892 1.82844 1.83040 0.16548 0.16577 0.16491 0.54915 0.54070 0.56830 0.26163 0.23469 0.22703 1.13237 0.85936 0.93889 0.93729 1.01500 1.10911 1.29607 0.26801 0.43228 0.51594 1.13263 0.85894 0.97697 0.92179 1.00236 1.15511 1.18312 0.27208 0.34638 0.37888 1.13243 0.85938 0.94001 0.95052 1.07784 1.23108 1.09209 0.41086 0.46487 0.35354 1.13246 0.85933 0.94353 0.95300 1.26126 1.15213 0.98123 0.48300 0.44047 0.28377 1.13275 0.85899 0.97034 1.01152 1.14316 1.07275 1.09082 0.46134 0.40915 0.43391 1.16040 0.82958 0.94561 0.83973 0.67512 1.03604 0.99766 0.01662 0.25805 0.27283 1.17433 0.81391 0.75530 0.43653 0.89104 0.88063 0.84648 -0.11694 -0.06345 0.05723 1.17447 0.81375 0.77974 0.38963 0.96858 0.77123 0.78615 -0.11549 0.07463 0.11176 1.17422 0.81413 0.74176 0.55583 0.87547 0.91185 0.88330 0.04522 0.22468 0.24249 1.17440 0.81404 0.78301 0.27143 0.78120 0.88610 0.86677 -0.00696 0.12048 0.14288 1.17438 0.81402 0.75240 0.56210 0.93784 0.85750 0.81484 0.10331 0.14932 0.18621 1.17438 0.81404 0.75330 0.55641 0.91385 0.87385 0.82257 0.02441 0.19805 0.21116 1.17441 0.81412 0.75540 0.52610 0.91214 0.87095 0.82222 -0.02961 0.17825 0.20628 1.17441 0.81414 0.75526 0.53204 0.93062 0.85989 0.81452 0.07158 0.11078 0.16161 1.17443 0.81416 0.75786 0.52965 0.93914 0.85026 0.80739 0.13384 0.07884 0.14637 1.17439 0.81438 0.75169 0.68133 0.98122 0.91204 0.72751 0.20679 0.15580 0.07505 1.17439 0.81433 0.75303 0.68688 0.92779 0.88145 0.80954 0.16201 0.14828 0.12132 0.50119 0.19395 0.51589 0.24836 0.51232 0.21817 0.51530 0.25155 0.51536 0.25150 0.51525 0.25061 0.51001 0.23655 0.51072 0.24080 0.51051 0.24442 0.51041 0.24308 0.51017 0.23602 0.50980 0.23420 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 P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H 1.409926 -0.504327 -0.228261 -0.512618 -0.490178 -0.584739 -0.031631 0.324945 0.245535 -0.468947 0.166652 -0.351916 -0.342023 -0.230279 -0.224864 -0.231941 -0.480183 -0.479025 0.304853 0.235751 0.269512 0.233157 0.233134 0.234142 0.253434 0.248479 0.245078 0.246514 0.253815 0.256003 0.00000 -1.63373654e-01 -1.28353712e-01 5.14419995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4153 -0.3262 1.3075 1.4101 -79.2799 -123.6052 -104.3771 9.7461 2.7412 -1.7775 23.1408 -21.1845 -1.9564 9.7461 2.7412 -1.7775 79.3412 -47.0068 36.8586 55.3183 -43.8872 26.1805 -27.7467 -5.4690 32.4279 30.1149 -6679.6089 -842.3997 -844.4332 298.0423 -337.9302 203.9961 -84.6082 -244.8228 -98.2322 -1465.9254 -1250.4185 -295.7157 19.2693 -105.1282 67.3336 0 -1197.2756682 4.515E-9 1.754E-5 17.2046273,-15.7501282,-1.4544991,7.2459912,2.0380055,-1.3215545 C01 [X(C11H12N1O5P1)] -0.1633737 -0.1283537 0.51442 @ 0.000058019 0.000083385 0.000052435 0.000041373 -0.000002426 0.000001841 0.000027216 -0.000010299 0.000006521 -0.000034224 0.000003792 0.000000687 -0.000003105 -0.000013158 -0.000018556 -0.000030509 -0.000032843 -0.000043925 -0.000024366 -0.000018880 -0.000002869 -0.000012211 -0.000002673 -0.000000674 0.000019621 0.000003649 0.000005338 -0.000030420 -0.000003056 -0.000009745 -0.000010095 -0.000002328 0.000003146 -0.000000765 0.000005195 0.000001747 0.000001710 -0.000010575 -0.000000765 0.000000383 0.000006349 -0.000000249 0.000001930 -0.000007827 -0.000000206 0.000007761 0.000000706 0.000000696 -0.000022062 -0.000009486 0.000022626 0.000000465 0.000001518 -0.000031770 0.000003414 0.000005436 0.000003980 -0.000001205 0.000005320 -0.000005499 -0.000002547 -0.000007654 0.000007117 0.000001464 0.000006246 -0.000005988 0.000000896 -0.000008118 0.000004588 0.000002671 -0.000000522 -0.000001269 0.000000906 0.000010491 0.000005288 -0.000000237 0.000012326 0.000002541 0.000004273 0.000014193 -0.000000141 0.000001187 -0.000011146 -0.000004222 -0.000000730 -0.000007035 0.000002080 -0.000000812 -0.000010579 0.000005247 257.09516099999985 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000210812 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12NO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.09516099999985 0 1 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9986.inp" -scrdir="/scratch/" chk=000210812-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 000210812 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 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 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| 0.000285 0.000057 0.082006 0.031414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.762274e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.5516068674 212 492 212 70 70 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 0 257.09516099999985 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774004 0.000000 4.933395 3.535066 0.000000 1.709826 2.612145 6.139182 0.000000 1.699366 2.774807 5.432805 2.643802 0.000000 1.580837 2.829452 5.264477 2.848630 2.764548 0.000000 3.929365 2.347867 1.465279 4.932283 4.404003 4.639682 0.000000 5.943361 5.037095 2.453850 7.382108 6.604406 5.588698 3.713520 0.000000 4.649203 3.601551 1.411582 6.029911 5.341695 4.551247 2.348106 1.463080 0.000000 3.358988 2.548181 2.276906 4.759410 4.268173 3.193744 2.346451 2.625688 1.389008 0.000000 2.778143 1.393121 2.208609 3.951976 3.582018 3.311966 1.358503 3.691618 2.236361 1.434989 0.000000 6.269535 5.699197 3.760769 7.755816 7.018546 5.554601 4.847161 1.422532 2.500680 3.151052 4.491858 0.000000 7.135969 6.048258 2.831335 8.530494 7.674978 6.932086 4.286177 1.422592 2.505733 3.856629 4.657871 2.455824 0.000000 7.652540 7.105186 4.908389 9.147158 8.356989 6.858011 6.126474 2.454783 3.791914 4.557404 5.877665 1.408962 2.828881 0.000000 8.375060 7.387374 4.240722 9.810775 8.913785 8.011184 5.694447 2.454173 3.795020 5.069331 6.005145 2.827236 1.409486 2.448059 0.000000 8.606124 7.849510 5.105775 10.090762 9.221253 7.985347 6.486353 2.837913 4.300986 5.358051 6.523838 2.449120 2.450124 1.415469 1.415043 0.000000 2.758306 3.188594 6.545080 1.485875 4.060112 3.452651 5.409661 7.677742 6.379799 5.120721 4.425069 7.995996 8.831943 9.357369 10.079093 10.319340 0.000000 2.769590 3.237281 5.795652 3.081788 1.492007 4.137778 4.577701 7.393640 6.051453 5.148372 4.131758 8.024183 8.293988 9.371387 9.602819 10.091862 4.497918 0.000000 3.221752 2.953290 3.338274 4.654856 4.289631 2.558692 3.378523 3.097875 2.238952 1.086401 2.253913 3.129351 4.475544 4.501352 5.519666 5.536153 4.952009 5.410761 0.000000 5.629714 5.316570 4.121433 7.107620 6.471814 4.718270 4.937164 2.186918 2.723285 2.853564 4.284682 1.095497 3.450613 2.172166 3.922718 3.439835 7.328895 7.611867 2.469880 0.000000 7.219749 5.948462 2.458599 8.525526 7.669894 7.253565 3.896130 2.178414 2.718680 4.100410 4.575054 3.444747 1.094349 3.923200 2.180186 3.444814 8.856474 8.097681 4.914635 4.351976 0.000000 8.111497 7.755586 5.882849 9.600385 8.851214 7.135505 7.017180 3.445328 4.669708 5.228864 6.618819 2.171067 3.924143 1.095264 3.441692 2.180864 9.774524 9.973039 4.963778 2.495499 5.018457 0.000000 9.293789 8.210977 4.874605 10.701533 9.769206 9.021059 6.338402 3.444791 4.674533 6.008229 6.819462 3.922510 2.171201 3.441481 1.095275 2.180030 10.975609 10.357393 6.539774 5.017990 2.508059 4.348304 0.000000 9.660530 8.939367 6.173905 11.153397 10.262697 8.979326 7.569639 3.933342 5.396413 6.437143 7.618183 3.440917 3.442234 2.181388 2.181798 1.095429 11.364246 11.151854 6.563676 4.342849 4.350433 2.513320 2.513417 0.000000 3.044233 2.822237 5.909511 2.134016 4.432464 3.811374 4.782655 7.170277 5.861383 4.724209 3.940424 7.610493 8.233711 8.966798 9.500083 9.832030 1.103376 4.760077 4.723981 7.054363 8.189179 9.464151 10.347328 10.883249 0.000000 3.640935 4.104084 7.500168 2.055975 4.684590 4.419947 6.287033 8.746363 7.424910 6.188336 5.402643 9.092391 9.871002 10.454845 11.136805 11.405995 1.099255 4.892065 6.046671 8.427507 9.846750 10.870938 12.014096 12.453590 1.809568 0.000000 2.998514 3.678205 6.847076 2.139275 4.454398 3.150889 5.879595 7.634833 6.456353 5.140334 4.742813 7.759088 8.877142 9.068907 10.039473 10.130743 1.103917 5.177610 4.750788 6.988292 9.033504 9.373316 10.991176 11.137926 1.817609 1.807918 0.000000 3.638777 4.205398 6.385584 4.066216 2.053025 4.815934 5.283635 7.899251 6.642140 5.833480 4.926574 8.505966 8.747326 9.798542 10.008212 10.489477 5.520831 1.099244 6.082163 8.117882 8.550809 10.383906 10.733990 11.520465 5.842882 5.874628 6.141838 0.000000 3.041630 3.616412 6.556633 2.711196 2.137357 4.479214 5.239379 8.208418 6.820154 5.825810 4.745206 8.819143 9.142817 10.194389 10.474955 10.955323 4.064626 1.102010 6.026740 8.351310 8.935987 10.773449 11.241983 12.026854 4.437983 4.229089 4.842509 1.814299 0.000000 3.029767 2.845145 5.028192 3.440698 2.141890 4.468192 3.751193 6.872712 5.498393 4.763832 3.581135 7.668893 7.647806 9.013686 8.995937 9.613090 4.688161 1.103178 5.236318 7.388072 7.337960 9.712402 9.683802 10.684466 4.691732 5.150311 5.454515 1.811659 1.814799 0.000000 C11H12NO5P 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 0 257.09516099999985 AuxInfo=1/0/N:17,18,16,14,15,12,13,10,8,9,11,7,6,4,5,3,2,1/E:(1,2)(4,5)(6,7)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1,18.4/rA:30P4OOOOO1N2C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s3;;s3s8;s9;s2s7s10;s8;s8;s12;s13;s14s15;s4;s5;s10;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9140619 0.1559927 0.1484491 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= 9316 NPrTT= 47384 LenC2= 7826 LenP2D= 24715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1196.81040093305 -1196.44339451138 0.367006421672 -1196.88379111002 -0.440396598636 -1196.22152772078 0.662263389239 -1197.25735079716 -1.035823076382 -1197.26442466040 -0.007073863241 -1197.27466274184 -0.010238081437 -1197.27547751586 -0.000814774025 -1197.27557313236 -0.000095616500 -1197.27559842490 -0.000025292536 -1197.27553884222 0.000059582680 -1197.27553321418 0.000005628034 -1197.27553976609 -0.000006551906 -1197.27553975389 0.000000012196 -1197.27553987905 -0.000000125156 -1197.27553988475 -0.000000005704 -1197.27553988517 -0.000000000416 -1197.27553988527 -0.000000000104 -1197.27553988526 0.000000000013 -1197.27553989 19 1.192264933281e+03 -5.615800499429e+03 1.824708419395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 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= 1.07D-14 1.08D-09 XBig12= 5.60D+02 1.38D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 1.75D+02 2.28D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 9.87D-01 9.29D-02. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 5.77D-04 2.01D-03. 76 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 1.61D-07 5.99D-05. 16 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 1.94D-11 3.83D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 2.74D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.235 -11.197 155.681 11.194 -9.497 101.344 452.039 -31.177 350.247 28.999 -49.079 170.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1696.800S 2017-11-20T16:06:17.000+01:00 -76.54383 -18.85102 -18.83060 -18.81979 -18.81954 -18.77526 -14.05606 -10.01024 -9.98703 -9.96985 -9.96470 -9.94036 -9.92625 -9.92382 -9.92108 -9.92065 -9.91988 -9.91945 -6.51258 -4.72925 -4.72868 -4.72831 -1.04564 -1.01546 -0.97469 -0.95602 -0.90930 -0.80728 -0.78868 -0.74333 -0.69110 -0.68944 -0.68079 -0.65099 -0.60262 -0.58912 -0.56281 -0.53841 -0.52016 -0.49926 -0.48214 -0.47519 -0.44287 -0.43867 -0.42927 -0.42506 -0.41974 -0.41624 -0.40939 -0.40782 -0.39757 -0.38842 -0.38681 -0.37267 -0.34897 -0.34179 -0.33233 -0.32502 -0.32215 -0.31581 -0.31244 -0.29236 -0.27509 -0.27318 -0.27173 -0.26655 -0.26268 -0.24872 -0.24017 -0.21562 -0.09192 -0.08988 -0.05105 -0.02607 -0.02138 -0.00746 0.01332 0.02237 0.04196 0.06868 0.07864 0.08624 0.09991 0.10097 0.10320 0.11198 0.11458 0.12318 0.13568 0.14554 0.15706 0.15747 0.16233 0.16430 0.16567 0.18280 0.19511 0.20207 0.20909 0.21330 0.22089 0.22800 0.23463 0.24175 0.24547 0.25368 0.26564 0.27906 0.28705 0.29414 0.29980 0.30319 0.31543 0.32196 0.32991 0.34492 0.35083 0.35758 0.36489 0.36923 0.37856 0.38151 0.38940 0.39704 0.40359 0.41217 0.42590 0.43507 0.44225 0.45503 0.47108 0.47547 0.48122 0.48845 0.49956 0.52826 0.53619 0.55776 0.56187 0.58410 0.59841 0.60931 0.62851 0.63229 0.64292 0.65255 0.65488 0.68067 0.70342 0.70833 0.72768 0.74342 0.74995 0.77799 0.79147 0.80941 0.82856 0.84005 0.85857 0.87212 0.88881 0.90102 0.92330 0.94439 0.95023 0.96691 0.98498 1.01052 1.02738 1.02792 1.04165 1.05693 1.06613 1.07900 1.09435 1.10729 1.12916 1.14252 1.16637 1.19101 1.25063 1.29438 1.35139 1.37372 1.47119 1.48539 1.53755 1.61948 1.71970 1.75383 4.61504 4.63227 4.70421 6.19984 22.24507 22.45516 22.46993 22.48429 22.49482 22.54122 22.58607 22.65289 22.67004 22.72320 22.76485 31.46164 41.40656 41.46466 41.46719 41.49497 41.53654 166.55337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O O N C C C C C C C C C C C H H H H H H H H H H H H 1.410731 -0.504615 -0.228267 -0.512786 -0.490349 -0.584883 -0.031562 0.324976 0.245528 -0.468956 0.166755 -0.351886 -0.342076 -0.230329 -0.224859 -0.231941 -0.480393 -0.478898 0.304754 0.235762 0.269523 0.233179 0.233135 0.234134 0.253477 0.248514 0.245109 0.246501 0.253767 0.255958 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 P O O O O O N C C C C C C C C C C C 1.410731 -0.504615 -0.228267 -0.512786 -0.490349 -0.584883 -0.031562 0.324976 0.245528 -0.164202 0.166755 -0.116125 -0.072553 0.002850 0.008277 0.002193 0.266706 0.277327 0.00000 -1.11422438e-01 -3.36085917e-01 -4.26701971e-01 2.67235445e+02 -1.11966667e+01 1.55681063e+02 1.11941237e+01 -9.49699078e+00 1.01343703e+02 -16.6712 -10.5367 -4.9725 -0.0009 -0.0007 0.0012 13.9371 18.0417 34.8949 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 12.2461 16.0572 34.8302 44.9363 51.3247 68.8071 72.9674 93.1159 100.8431 130.9536 138.9963 176.4507 215.0284 238.0236 251.4110 287.2750 323.5845 362.1017 366.2204 398.2796 400.7326 413.6050 455.2943 482.4399 559.3048 613.7365 624.3599 630.6560 670.3818 676.3221 695.8064 710.7225 769.4509 775.5436 838.5671 853.4204 856.0783 908.9596 933.2561 954.7392 967.4306 980.2562 984.0998 988.8220 1002.4850 1002.9727 1031.1459 1069.8130 1082.8686 1112.4140 1114.8226 1127.7193 1132.8341 1171.9515 1177.9660 1194.4262 1234.8884 1325.3844 1374.0690 1389.3794 1407.9538 1423.3056 1426.0047 1440.6154 1453.6512 1461.3424 1469.5909 1470.5456 1478.7678 1576.4627 1593.7219 1620.1369 2995.6124 3004.0486 3103.5922 3116.6994 3131.4341 3139.9542 3140.5063 3145.7831 3151.5849 3162.9818 3173.6753 3251.0284 4.4638 4.6191 4.9746 3.6898 1.1637 3.7578 3.5520 3.5809 1.1531 5.3702 4.4154 4.9017 5.0828 7.2746 8.4705 7.7971 7.6625 7.8150 7.6522 2.8422 9.2961 6.8338 8.2246 4.0241 8.3785 6.5057 9.8131 8.1036 6.7329 2.8415 2.0759 10.5299 11.2725 1.7293 1.5007 13.1351 1.2651 8.7509 1.4252 12.1748 11.4743 8.0776 1.3908 6.2307 3.5623 1.3594 1.9608 11.5134 1.6747 1.2332 1.2440 1.2764 1.2940 1.4797 1.1659 1.1203 4.7122 1.3761 6.6686 8.7454 5.8526 1.1227 1.1244 2.3871 1.0542 1.0506 1.0575 1.0533 2.3578 6.1687 6.9996 6.2416 1.0292 1.0282 1.1065 1.1064 1.0851 1.0884 1.1040 1.1055 1.0933 1.0967 1.1008 1.0998 0.0004 0.0007 0.0036 0.0044 0.0018 0.0105 0.0111 0.0183 0.0069 0.0543 0.0503 0.0899 0.1385 0.2428 0.3154 0.3791 0.4727 0.6037 0.6047 0.2656 0.8795 0.6888 1.0045 0.5518 1.5442 1.4438 2.2539 1.8989 1.7828 0.7658 0.5921 3.1338 3.9322 0.6128 0.6218 5.6365 0.5463 4.2598 0.7313 6.5386 6.3273 4.5731 0.7936 3.5894 2.1093 0.8057 1.2283 7.7637 1.1570 0.8991 0.9109 0.9564 0.9784 1.1974 0.9532 0.9417 4.2338 1.4242 7.4182 9.9465 6.8356 1.3401 1.3472 2.9189 1.3125 1.3219 1.3457 1.3420 3.0377 9.0325 10.4749 9.6528 5.4413 5.4671 6.2795 6.3324 6.2693 6.3226 6.4150 6.4454 6.3981 6.4645 6.5325 6.8489 0.7136 3.3412 3.9403 6.1243 0.6575 5.8902 3.9908 2.7225 0.0431 2.3894 5.5480 1.1828 3.6243 4.6778 4.2837 10.8978 15.0000 3.5202 13.1073 1.1704 54.9614 8.2309 66.6621 4.3645 14.8951 1.2903 114.6111 3.1006 79.3483 11.1845 36.9467 100.1359 175.9871 83.9255 31.5488 12.4767 3.4553 5.2476 4.1063 184.8843 240.6723 32.1664 0.0365 1.8605 32.2730 1.7779 6.9848 137.7906 11.0509 0.5251 1.0410 1.3042 0.4641 25.3401 8.5661 6.6896 12.7771 3.6730 47.4173 9.1945 394.1402 5.7322 1.7611 43.8497 13.3816 15.8617 16.0711 21.0978 102.5017 68.0793 36.8187 14.0525 37.1902 31.1825 20.4470 19.9877 1.1490 3.5053 12.7447 8.5140 23.1393 18.7468 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