Gaussian 09 GINC-KIMIK2068 CBGUSER 000131551 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.1473159999998 -1 1 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25198.inp" -scrdir="/scratch/" chk=000131551.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131551 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 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 20 20 21 21 22 13 15 16 8 8 19 19 14 10 11 13 12 23 24 15 19 17 18 14 16 16 20 25 21 26 22 27 22 28 29 1.3418 1.3406 1.3406 1.4314 1.4312 1.2867 1.2867 1.4106 1.4941 1.3948 1.3949 1.5144 1.1052 1.088 1.395 1.4742 1.3837 1.3835 1.3948 1.3948 1.3948 1.395 1.0846 1.3948 1.086 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 10 11 9 9 9 12 12 23 9 9 15 10 10 17 1 1 9 8 8 13 2 2 11 3 3 14 12 12 20 12 12 21 6 6 7 17 17 22 18 18 22 20 20 21 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 14 14 11 13 13 12 23 24 23 24 24 15 19 19 17 18 18 9 14 14 13 16 16 11 16 16 14 15 15 20 25 25 21 26 26 7 11 11 22 27 27 22 28 28 21 29 29 119.6373 108.2737 108.2825 120.9256 119.0674 120.007 113.8406 102.6422 121.3255 105.0529 113.1968 96.9881 119.99 120.8181 119.1917 119.1793 119.1869 121.6339 119.9993 120.0061 119.9945 120.0183 119.9758 120.0058 120.4986 119.4964 120.0049 120.5218 119.4804 119.9978 119.1797 122.5733 118.2429 119.1886 121.5037 119.3075 122.6576 118.6726 118.6697 119.9938 120.019 119.987 119.9993 120.0085 119.9922 120.0047 119.996 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 5 5 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 23 23 24 24 9 9 19 19 9 9 15 15 10 10 18 18 10 10 17 17 1 1 9 9 8 8 13 13 2 2 11 11 12 12 25 25 12 12 26 26 17 17 27 27 18 18 28 28 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 16 13 16 12 23 24 12 23 24 15 19 15 19 1 14 1 14 17 18 17 18 17 18 2 16 2 16 6 7 6 7 20 25 20 25 21 26 21 26 8 16 8 16 3 15 3 15 3 14 3 14 22 27 22 27 22 28 22 28 21 29 21 29 20 29 20 29 29.9985 -150.0982 161.1119 -18.9849 -105.0006 142.0379 35.6299 74.9894 -37.972 -144.38 179.9955 0.1696 0.0056 -179.8204 -0.1137 -179.9882 179.8764 0.0019 45.0031 -134.9849 156.5107 -23.4772 -98.8747 81.1374 -179.9114 -0.0052 -0.0826 179.8236 179.9855 0.0037 0.1583 -179.8236 -179.9784 0.774 0.0092 -179.2384 179.9822 -0.2068 -0.0054 179.8055 0.019 -179.8842 179.8934 -0.0098 0.0375 -179.8931 179.9408 0.0102 -0.0269 179.9045 -179.934 -0.0027 -0.0109 -179.8279 179.2694 -0.5476 0.0033 179.9471 -179.8119 0.1319 0.0089 -179.9438 179.8259 -0.1267 -0.0051 179.9476 -179.9489 0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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= 10731 NPrTT= 57099 LenC2= 9269 LenP2D= 30389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.19D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00447 0.00605 0.01202 0.01558 0.01631 0.01895 0.02094 0.02134 0.02153 0.02157 0.02157 0.02159 0.02161 0.02189 0.02226 0.02240 0.02281 0.02349 0.02517 0.02636 0.03157 0.06101 0.06366 0.08941 0.09904 0.10334 0.12854 0.13538 0.14969 0.15768 0.15988 0.16000 0.16005 0.16088 0.21690 0.21998 0.22230 0.22570 0.23017 0.24143 0.24409 0.24906 0.25002 0.25021 0.25206 0.25405 0.26727 0.27655 0.29675 0.30584 0.32586 0.33652 0.34748 0.35183 0.35216 0.35270 0.35278 0.35300 0.35801 0.36331 0.38478 0.42346 0.42432 0.42826 0.43428 0.43923 0.44687 0.46471 0.46513 0.47181 0.47463 0.48565 0.49232 0.54325 0.56696 0.56974 0.58114 0.66660 0.69765 0.85933 RFO step: Lambda=-1.00167776D-07. 1 2 3 0.00112101 0.00000213 0.00000000 0.00000201 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66208 2.65353 2.63445 2.91409 2.91050 2.44495 2.43551 2.71238 2.88299 2.70190 2.65064 2.89694 2.08872 2.08687 2.66937 2.91025 2.68559 2.67845 2.69354 2.69205 2.63956 2.66994 2.07766 2.67271 2.07323 2.67559 2.07270 2.67146 2.07303 2.07314 1.71032 1.83957 1.84095 2.12217 2.10001 2.06098 1.97787 1.90282 1.88104 1.90302 1.92210 1.87411 2.06916 2.10071 2.11319 2.10201 2.10332 2.07786 2.06761 2.05262 2.16291 2.03477 2.21087 2.03753 2.08380 2.05824 2.14114 2.09814 2.09043 2.09460 2.09492 2.07954 2.10872 2.10847 2.08212 2.09252 2.27610 2.00529 2.00067 2.10627 2.08314 2.09377 2.09397 2.09265 2.09655 2.08487 2.09963 2.09868 2.24230 -0.89470 -2.24216 0.90402 -1.76978 2.39067 0.36170 1.36397 -0.75877 -2.78774 3.12782 -0.03058 -0.00610 3.11869 0.02480 -3.12771 -3.12437 0.00630 1.19185 -1.95350 -2.96871 0.16913 -0.91658 2.22126 3.14084 -0.00094 0.01618 -3.12561 1.56022 -1.53584 -1.59860 1.58852 3.13483 -0.01062 -0.00306 3.13467 -3.13388 0.02050 0.00401 -3.12479 -0.00603 3.13144 -3.13679 0.00067 -0.00762 3.12916 3.13857 -0.00783 0.00319 -3.13362 -3.13821 0.00816 -0.00025 -3.14146 -3.13791 0.00406 -0.00164 -3.13829 3.12710 -0.00955 0.00265 3.14081 -3.13932 -0.00116 -0.00171 -3.13987 3.13493 -0.00324 0.00003 0.00003 0.00006 0.00000 -0.00004 -0.00004 0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00006 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00017 0.00009 -0.00018 0.00012 0.00007 -0.00003 -0.00017 0.00005 0.00001 -0.00005 0.00000 0.00016 0.00001 -0.00003 -0.00001 -0.00015 0.00001 -0.00011 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00023 -0.00001 -0.00014 0.00004 -0.00006 0.00002 0.00003 -0.00004 -0.00001 -0.00001 -0.00014 0.00018 0.00002 0.00049 -0.00052 0.00003 -0.00002 -0.00001 0.00009 -0.00003 -0.00006 0.00000 -0.00009 0.00009 -0.00010 0.00015 -0.00005 -0.00021 0.00024 -0.00003 -0.00001 -0.00009 0.00010 0.00002 0.00002 -0.00004 0.00003 0.00054 -0.00058 0.00003 0.00000 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00021 -0.00008 -0.00001 0.00011 0.00039 0.00041 0.00022 0.00059 0.00061 0.00043 0.00017 -0.00027 -0.00003 -0.00047 0.00003 -0.00014 0.00023 0.00006 0.00024 0.00018 0.00020 0.00014 0.00033 0.00027 0.00007 0.00003 0.00050 0.00046 -0.00212 -0.00204 -0.00256 -0.00249 -0.00005 0.00030 0.00001 0.00036 -0.00006 0.00000 -0.00011 -0.00006 -0.00013 -0.00024 0.00004 -0.00007 -0.00004 -0.00007 0.00008 0.00006 -0.00011 -0.00008 -0.00006 -0.00004 0.00010 0.00011 -0.00025 -0.00024 0.00011 0.00006 0.00006 0.00000 -0.00010 -0.00006 -0.00011 -0.00007 -0.00001 -0.00005 0.00005 0.00000 0.00006 0.00006 0.00009 0.00020 -0.00014 0.00002 0.00001 0.00001 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00006 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00007 0.00007 -0.00004 -0.00011 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00005 0.00005 -0.00013 0.00017 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00010 0.00012 -0.00003 0.00002 0.00001 -0.00004 0.00014 -0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00011 -0.00012 -0.00010 -0.00006 -0.00005 -0.00017 -0.00013 -0.00012 -0.00024 0.00004 -0.00034 0.00011 -0.00028 -0.00011 0.00012 -0.00018 0.00006 -0.00015 -0.00005 -0.00010 0.00000 -0.00014 -0.00004 0.00005 -0.00007 0.00044 0.00031 -0.00121 -0.00146 -0.00160 -0.00186 0.00012 -0.00016 0.00002 -0.00027 0.00001 -0.00011 0.00011 -0.00001 -0.00001 -0.00002 -0.00024 -0.00026 -0.00001 0.00027 0.00000 0.00028 0.00003 -0.00025 0.00015 -0.00013 -0.00012 -0.00011 0.00018 0.00018 -0.00016 -0.00007 -0.00003 0.00005 0.00008 0.00002 0.00007 0.00002 0.00006 0.00012 -0.00002 0.00003 0.00003 0.00003 0.00013 0.00003 -0.00005 -0.00016 0.00013 0.00008 -0.00006 -0.00013 0.00010 0.00004 -0.00004 -0.00001 0.00018 -0.00005 -0.00007 0.00002 -0.00013 0.00000 -0.00009 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00023 -0.00002 -0.00013 0.00007 -0.00007 0.00000 0.00000 0.00003 0.00005 -0.00004 -0.00024 0.00022 0.00000 0.00047 -0.00048 0.00001 -0.00005 0.00004 0.00009 -0.00008 -0.00001 -0.00013 0.00008 0.00004 -0.00012 0.00014 -0.00003 -0.00019 0.00020 0.00000 -0.00003 -0.00020 0.00022 -0.00001 0.00004 -0.00003 -0.00001 0.00069 -0.00067 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00033 -0.00019 -0.00013 0.00001 0.00032 0.00035 0.00005 0.00046 0.00049 0.00019 0.00021 -0.00061 0.00008 -0.00075 -0.00009 -0.00002 0.00005 0.00011 0.00009 0.00013 0.00010 0.00014 0.00020 0.00024 0.00012 -0.00005 0.00094 0.00077 -0.00333 -0.00350 -0.00417 -0.00434 0.00008 0.00013 0.00003 0.00009 -0.00004 -0.00011 0.00000 -0.00006 -0.00013 -0.00026 -0.00020 -0.00032 -0.00005 0.00021 0.00008 0.00034 -0.00008 -0.00033 0.00009 -0.00017 -0.00002 0.00000 -0.00008 -0.00006 -0.00004 -0.00001 0.00002 0.00005 -0.00002 -0.00004 -0.00004 -0.00006 0.00005 0.00007 0.00002 0.00004 2.66211 2.65356 2.63458 2.91411 2.91045 2.44479 2.43564 2.71246 2.88293 2.70177 2.65074 2.89697 2.08868 2.08686 2.66955 2.91021 2.68551 2.67847 2.69340 2.69205 2.63947 2.66995 2.07769 2.67272 2.07323 2.67559 2.07271 2.67147 2.07302 2.07313 1.71055 1.83955 1.84082 2.12224 2.09994 2.06098 1.97787 1.90285 1.88109 1.90297 1.92186 1.87433 2.06916 2.10118 2.11271 2.10201 2.10327 2.07789 2.06770 2.05253 2.16290 2.03465 2.21095 2.03758 2.08369 2.05839 2.14111 2.09795 2.09063 2.09460 2.09489 2.07934 2.10895 2.10846 2.08216 2.09249 2.27609 2.00597 2.00001 2.10629 2.08315 2.09375 2.09395 2.09262 2.09660 2.08487 2.09959 2.09872 2.24197 -0.89489 -2.24229 0.90403 -1.76946 2.39103 0.36175 1.36443 -0.75828 -2.78755 3.12803 -0.03119 -0.00602 3.11794 0.02471 -3.12773 -3.12432 0.00642 1.19194 -1.95336 -2.96861 0.16927 -0.91638 2.22150 3.14096 -0.00099 0.01712 -3.12483 1.55690 -1.53934 -1.60277 1.58418 3.13491 -0.01049 -0.00303 3.13476 -3.13392 0.02040 0.00401 -3.12486 -0.00616 3.13118 -3.13699 0.00035 -0.00768 3.12937 3.13865 -0.00749 0.00311 -3.13396 -3.13813 0.00799 -0.00027 -3.14146 -3.13799 0.00400 -0.00168 -3.13830 3.12712 -0.00950 0.00263 3.14078 -3.13936 -0.00122 -0.00166 -3.13981 3.13495 -0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000018 0.009852 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.609351e-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 R30 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 18 18 20 20 21 21 22 13 15 16 8 8 19 19 14 10 11 13 12 23 24 15 19 17 18 14 16 16 20 25 21 26 22 27 22 28 29 1.4087 1.4042 1.3941 1.5421 1.5402 1.2938 1.2888 1.4353 1.5256 1.4298 1.4027 1.533 1.1053 1.1043 1.4126 1.54 1.4212 1.4174 1.4254 1.4246 1.3968 1.4129 1.0994 1.4143 1.0971 1.4159 1.0968 1.4137 1.097 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 10 10 11 9 9 9 12 12 23 9 9 15 10 10 17 1 1 9 8 8 13 2 2 11 3 3 14 12 12 20 12 12 21 6 6 7 17 17 22 18 18 22 20 20 21 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 14 14 11 13 13 12 23 24 23 24 24 15 19 19 17 18 18 9 14 14 13 16 16 11 16 16 14 15 15 20 25 25 21 26 26 7 11 11 22 27 27 22 28 28 21 29 29 97.9942 105.3998 105.4787 121.5913 120.322 118.0853 113.3236 109.0236 107.7754 109.0348 110.1284 107.3785 118.5543 120.3617 121.0768 120.436 120.5113 119.0523 118.4653 117.6064 123.9255 116.584 126.6734 116.7421 119.3932 117.9285 122.6783 120.2146 119.7729 120.012 120.0299 119.1487 120.821 120.8065 119.2968 119.8926 130.4109 114.8946 114.6301 120.6804 119.3553 119.9642 119.9759 119.8998 120.1237 119.4544 120.2999 120.2454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 5 5 11 11 11 13 13 13 10 10 13 13 10 10 11 11 9 9 23 23 24 24 9 9 19 19 9 9 15 15 10 10 18 18 10 10 17 17 1 1 9 9 8 8 13 13 2 2 11 11 12 12 25 25 12 12 26 26 17 17 27 27 18 18 28 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 14 14 14 14 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 15 15 15 15 19 19 19 19 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 16 13 16 12 23 24 12 23 24 15 19 15 19 1 14 1 14 17 18 17 18 17 18 2 16 2 16 6 7 6 7 20 25 20 25 21 26 21 26 8 16 8 16 3 15 3 15 3 14 3 14 22 27 22 27 22 28 22 28 21 29 21 29 20 29 20 128.4743 -51.2625 -128.4666 51.7967 -101.4007 136.9754 20.7238 78.1497 -43.4742 -159.7258 179.2108 -1.7521 -0.3494 178.6878 1.4207 -179.2048 -179.0134 0.3611 68.2879 -111.9272 -170.0945 9.6904 -52.5162 127.2688 179.9571 -0.054 0.9271 -179.0841 89.3943 -87.9969 -91.5932 91.0157 179.6127 -0.6086 -0.1754 179.6033 -179.5579 1.1747 0.23 -179.0374 -0.3455 179.4181 -179.7249 0.0387 -0.4368 179.2879 179.8268 -0.4485 0.1826 -179.5433 -179.8064 0.4677 -0.0142 -179.9924 -179.7891 0.2327 -0.0937 -179.8105 179.1694 -0.5475 0.152 179.9553 -179.87 -0.0666 -0.0981 -179.9016 179.6181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471945 0.000000 4.745015 2.714592 0.000000 2.333519 5.861302 4.084021 0.000000 4.137585 4.759049 2.231238 2.474616 0.000000 5.988462 2.438007 4.978434 7.152326 6.740590 0.000000 5.033619 4.082800 5.973682 6.792890 7.179382 2.257881 0.000000 2.772132 4.792219 2.781213 1.431436 1.431249 6.381574 6.402800 0.000000 2.370136 3.642986 4.130242 4.010571 4.693670 3.645343 2.806978 3.705387 0.000000 2.795333 4.889028 5.624226 4.912977 6.042735 4.204206 2.514574 4.919752 1.494082 0.000000 3.640333 2.375124 3.635263 4.844616 4.843968 2.376811 2.376795 4.200290 1.394811 2.513916 0.000000 3.196062 5.755226 6.384829 5.475711 6.724470 5.023166 3.266521 5.469985 2.520845 1.514372 3.489648 0.000000 1.341753 4.130199 3.643215 2.646132 3.598800 4.792715 4.201159 2.429770 1.394882 2.490585 2.416030 3.206282 0.000000 2.370168 3.635109 2.375282 2.303237 2.303214 5.001110 5.018945 1.410558 2.415891 3.776410 2.789733 4.475373 1.394826 0.000000 4.131428 1.340558 2.362861 4.665965 3.976863 2.773401 3.631928 3.704962 2.415904 3.791929 1.394976 4.682682 2.789676 2.415824 0.000000 3.640315 2.363009 1.340610 3.562192 2.595517 4.168046 4.791761 2.429220 2.789669 4.283622 2.416070 5.084598 2.415949 1.394791 1.394794 0.000000 3.922948 5.479642 6.249958 5.996399 6.861143 4.776021 3.390547 5.691836 2.965218 2.500219 3.536613 1.383681 3.665104 4.667802 4.567781 5.050252 0.000000 3.612487 7.092457 7.515098 5.923544 7.548836 6.344905 4.426022 6.197338 3.668886 2.500159 4.789310 1.383494 4.078070 5.410911 5.965392 6.225435 2.415927 0.000000 4.865281 2.797479 4.837652 6.277676 6.268536 1.286695 1.286718 5.674408 2.495153 2.917971 1.474236 3.799883 3.772246 4.263868 2.474954 3.758845 3.738214 5.104292 0.000000 4.851781 6.667835 7.308485 6.875965 7.812136 5.976112 4.630655 6.603036 4.304672 3.782162 4.883076 2.396451 4.809140 5.748010 5.810184 6.193215 1.395050 2.789754 5.037241 0.000000 4.604275 8.045789 8.415895 6.812440 8.422463 7.291050 5.434618 7.043373 4.816331 3.781943 5.854291 2.396204 5.130724 6.366163 6.962610 7.183699 2.789737 1.394824 6.119769 2.415980 0.000000 5.142380 7.862113 8.324407 7.246005 8.541671 7.133499 5.519156 7.225348 5.072616 4.281315 5.892858 2.766943 5.438079 6.512197 6.896648 7.169745 2.416023 2.415918 6.091880 1.394820 1.394846 0.000000 2.392833 5.581223 5.956755 4.503162 6.004098 5.103912 3.452831 4.824817 2.043660 1.105201 3.262739 2.093834 2.530258 3.885500 4.397792 4.643958 3.330800 2.522727 3.836111 4.466359 3.900868 4.691318 0.000000 3.776025 5.143652 6.266048 5.803632 6.851426 3.996318 1.996705 5.825827 2.259746 1.088047 2.863061 2.185223 3.418507 4.621325 4.227125 4.944503 3.111912 2.989776 2.764847 4.351358 4.264665 4.815037 1.642534 0.000000 4.193242 4.574225 5.584328 6.037435 6.507751 3.915793 2.965447 5.496455 2.754618 2.736579 2.902687 2.169520 3.585883 4.355033 3.812479 4.450332 1.084588 3.410190 3.030199 2.134122 3.873910 3.386664 3.730711 3.279062 0.000000 3.640437 7.547547 7.878122 5.888231 7.732568 6.810314 4.813480 6.382049 3.974212 2.718517 5.188200 2.159575 4.290984 5.670510 6.376543 6.578661 3.404673 1.086018 5.536033 3.875712 2.146614 3.395364 2.312417 3.053554 4.318355 0.000000 5.643619 6.812108 7.513739 7.500939 8.176029 6.176618 5.134808 7.061208 4.972029 4.653095 5.330374 3.382877 5.466472 6.223747 6.104751 6.513769 2.154478 3.875842 5.414447 1.086090 3.400104 2.153932 5.426807 5.199154 2.451707 4.961792 0.000000 5.260829 9.080693 9.349371 7.395787 9.189547 8.317592 6.384731 7.780011 5.746019 4.652729 6.852529 3.382531 5.963005 7.213851 7.964977 8.122930 3.875819 2.154157 7.127408 3.400128 1.086082 2.154003 4.586145 5.070127 4.959953 2.469616 4.296892 0.000000 6.083001 8.789782 9.202420 8.095453 9.383074 8.070866 6.512345 8.071223 6.125590 5.367330 6.910960 3.852959 6.429096 7.441954 7.862129 8.100849 3.400192 3.400070 7.084689 2.153966 2.154023 1.086016 5.754207 5.881573 4.278838 4.290334 2.480596 2.480754 0.000000 0.3774666 0.2205126 0.1579582 -18.55215 -18.55028 -14.06298 -9.90873 -9.90406 -9.89288 -9.87647 -9.83597 -9.82564 -9.81174 -9.80784 -9.80752 -9.80557 -9.80397 -9.80110 -9.79391 -9.78272 -1.07596 -1.05669 -1.05057 -1.02678 -1.01151 -0.79305 -0.75443 -0.70165 -0.69536 -0.68713 -0.62741 -0.59183 -0.58702 -0.58221 -0.53262 -0.49848 -0.47860 -0.45278 -0.43592 -0.43031 -0.42284 -0.40814 -0.39659 -0.37763 -0.37049 -0.36110 -0.35596 -0.33563 -0.32733 -0.32237 -0.31293 -0.30705 -0.29255 -0.28632 -0.28451 -0.27926 -0.27200 -0.26739 -0.26272 -0.24297 -0.23599 -0.22859 -0.22496 -0.22164 -0.21502 -0.20867 -0.20271 -0.19998 -0.18832 -0.17029 -0.15222 -0.13117 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13092 0.86134 1.02465 0.90942 1.36057 1.21105 1.37309 0.44214 0.35566 0.47378 1.13097 0.86127 1.03066 0.90409 1.36056 1.20350 1.36845 0.43400 0.35261 0.46832 1.13093 0.86133 1.02530 0.90922 1.15548 1.44207 1.34630 0.34288 0.47296 0.46061 1.13114 0.86114 1.03877 0.93283 1.34059 1.28194 1.24251 0.47144 0.44285 0.41078 1.13114 0.86113 1.03905 0.93266 1.02753 1.42753 1.41066 0.33254 0.48720 0.50196 1.13249 0.85924 0.96513 0.85918 1.21519 1.11113 1.05529 0.42042 0.31992 0.41172 1.13245 0.85927 0.95949 0.86597 1.04141 1.29831 1.05676 0.27649 0.46829 0.40694 1.16025 0.82957 0.93357 0.84255 0.72772 0.97013 1.02899 0.07168 0.15126 0.26202 1.17430 0.81375 0.75097 0.40262 0.90770 0.90924 0.80863 -0.06055 -0.19687 0.16292 1.17413 0.81405 0.71758 0.73461 0.85046 0.97887 0.89738 0.08515 0.22135 0.21552 1.17430 0.81372 0.75673 0.46445 0.88730 0.95232 0.79758 -0.02978 0.04434 0.18069 1.17438 0.81389 0.76386 0.33199 0.86763 0.82364 0.91082 -0.03097 0.01151 -0.19218 1.17428 0.81381 0.76849 0.27095 0.88840 0.80361 0.87629 0.09359 0.05832 0.15958 1.17414 0.81394 0.75879 0.32129 0.91959 0.83926 0.91527 0.09196 -0.05223 0.21621 1.17430 0.81385 0.76873 0.27929 0.91695 0.77750 0.86727 0.11302 0.06997 0.17387 1.17425 0.81390 0.76709 0.28277 0.73928 0.96319 0.87709 0.05633 0.11557 0.18265 1.17433 0.81395 0.75516 0.52541 0.89049 0.83574 0.91587 0.16700 0.20948 0.09034 1.17433 0.81402 0.75155 0.52794 0.88275 0.83800 0.92409 0.12832 0.18986 0.22364 1.17447 0.81392 0.79422 0.15611 0.84965 0.87504 0.78649 0.14558 0.17072 0.19524 1.17438 0.81409 0.75524 0.50442 0.87556 0.82389 0.92552 0.05016 0.15635 0.17097 1.17438 0.81412 0.75427 0.49670 0.88207 0.83241 0.91245 0.16274 0.22002 -0.00782 1.17436 0.81415 0.75265 0.50669 0.88401 0.83496 0.91216 0.16353 0.15855 0.06270 0.51755 0.29445 0.49995 0.16039 0.51914 0.21718 0.52232 0.24766 0.52288 0.25967 0.52369 0.26506 0.52320 0.26460 -1.8282 -8.7323 0.4297 8.9320 -149.4654 -184.6314 -121.2398 7.0351 -6.3529 5.9999 2.3135 -32.8526 30.5391 7.0351 -6.3529 5.9999 5.7634 -154.7443 4.6835 -11.7173 -16.8867 -13.3165 2.7168 -2.6824 14.8051 -13.5200 -5243.5410 -3241.6459 -625.0763 122.3299 -73.3628 -19.9304 56.0994 2.4316 22.6169 -1346.7506 -899.1756 -539.0130 25.8208 -18.0163 0.2463 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577979 0.000000 4.866589 2.746903 0.000000 3.906033 5.153518 2.866269 0.000000 3.909240 5.170334 2.869162 2.326093 0.000000 5.606502 3.450304 5.604454 7.311461 6.952472 0.000000 5.566323 3.450096 5.586561 6.890546 7.298051 2.344559 0.000000 2.720711 4.954915 2.983884 1.542069 1.540171 6.508800 6.470372 0.000000 2.415678 3.728822 4.245133 4.691209 4.693984 3.278721 3.260785 3.757064 0.000000 2.845567 5.011822 5.770479 5.972894 5.967541 3.499654 3.500071 4.965283 1.525612 0.000000 3.714277 2.431897 3.726634 4.989708 4.999480 2.392317 2.384778 4.302833 1.429783 2.580143 0.000000 3.310772 5.840052 6.515990 6.784084 6.284795 3.839674 4.607564 5.530429 2.555287 1.532993 3.527909 0.000000 1.408713 4.169443 3.714516 3.515237 3.514716 4.529464 4.499781 2.433701 1.402658 2.540797 2.429002 3.288957 0.000000 2.424260 3.711878 2.443718 2.369322 2.369021 5.105344 5.074875 1.435330 2.496149 3.880611 2.872381 4.588068 1.425358 0.000000 4.173955 1.404190 2.414210 4.240660 4.252386 3.292045 3.280534 3.802113 2.443440 3.858363 1.412570 4.722221 2.765342 2.443563 0.000000 3.707671 2.400016 1.394093 2.942186 2.947174 4.559251 4.538844 2.555782 2.851282 4.376512 2.465158 5.165220 2.426608 1.424572 1.396796 0.000000 4.405280 5.719367 6.722717 7.498838 6.697525 3.234785 4.686806 6.215022 3.218082 2.564568 3.709811 1.421151 4.091192 5.170280 4.832384 5.460678 0.000000 3.387587 7.083221 7.388336 7.198894 6.639420 5.250924 5.927266 5.865240 3.590509 2.562293 4.774774 1.417375 3.905460 5.221428 5.869238 6.071637 2.446416 0.000000 4.992612 2.898344 4.983265 6.475933 6.497094 1.293813 1.288818 5.842400 2.577200 3.007820 1.540040 3.850453 3.848864 4.412195 2.571559 3.872303 3.719743 5.239836 0.000000 5.312608 6.876295 7.741368 8.485919 7.396347 4.359629 6.038027 7.094080 4.520210 3.861944 5.032882 2.454711 5.192634 6.203892 6.036901 6.558779 1.412874 2.816563 5.039155 0.000000 4.512197 8.049206 8.329523 8.226736 7.348406 6.012331 7.047462 6.794974 4.798138 3.867194 5.866372 2.462238 5.053668 6.251664 6.898617 7.079636 2.831975 1.414335 6.249257 2.443689 0.000000 5.366601 7.962961 8.492902 8.824461 7.705943 5.647775 7.098600 7.363007 5.181721 4.379535 5.978054 2.846563 5.608957 6.690900 6.975167 7.298561 2.458114 2.448831 6.170178 1.415863 1.413674 0.000000 2.587553 5.754889 6.216409 5.920343 6.185845 4.545034 4.154385 4.994902 2.156036 1.105304 3.373215 2.162640 2.729590 4.119074 4.531543 4.844627 3.456211 2.625971 3.907068 4.612812 4.035701 4.851609 0.000000 3.882509 4.976199 6.212490 6.691260 6.814862 3.017399 2.739218 5.821929 2.139088 1.104323 2.648512 2.175949 3.401482 4.617522 4.044170 4.846573 2.821805 3.321205 2.492647 4.168094 4.526465 4.869297 1.780555 0.000000 4.824329 4.950446 6.325993 7.481135 6.746766 2.190812 3.935182 6.316921 3.114299 2.757079 3.163582 2.179579 4.190696 5.114814 4.264813 5.115207 1.099449 3.439832 2.886148 2.190154 3.931391 3.457774 3.811042 2.717416 0.000000 3.028641 7.449304 7.525974 6.934573 6.637437 5.931964 6.237804 5.687225 3.768416 2.756766 5.104155 2.175877 3.860756 5.202574 6.154043 6.215977 3.439242 1.097107 5.703821 3.913599 2.179592 3.442195 2.363517 3.587293 4.342774 0.000000 6.245469 7.096415 8.137178 9.170081 7.942257 4.461390 6.417914 7.795127 5.254727 4.735355 5.526645 3.444603 5.980725 6.862376 6.437172 7.044947 2.172236 3.913371 5.367963 1.096824 3.439024 2.181505 5.580288 4.908580 2.513905 5.010394 0.000000 4.996846 9.025617 9.108331 8.734909 7.858021 7.098953 8.041847 7.300846 5.673395 4.740923 6.831883 3.452848 5.761100 6.934896 7.824628 7.887507 3.928951 2.179581 7.287017 3.440604 1.096999 2.181393 4.715425 5.442893 5.028346 2.507960 4.349618 0.000000 6.325004 8.888558 9.374075 9.719391 8.447561 6.543558 8.120530 8.224504 6.245274 5.476590 7.002039 3.943617 6.613611 7.630755 7.944844 8.235869 3.451541 3.444684 7.165365 2.185302 2.182746 1.097057 5.927793 5.945408 4.364538 4.350542 2.517178 2.516817 0.000000 0.3647570 0.2048572 0.1527533 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= 225 225 226 226 226 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 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 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= 10731 NPrTT= 57099 LenC2= 9203 LenP2D= 29979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1240.12249707831 -1235.15581987067 4.966677207640 -1238.16653819681 -3.010718326136 -1240.45362935412 -2.287091157316 -1240.52369953041 -0.070070176285 -1240.57317328307 -0.049473752664 -1240.58100044647 -0.007827163393 -1239.43332163384 1.147678812629 -1240.59326016710 -1.159938533259 -1239.38403571190 1.209224455193 -1240.59469149013 -1.210655778228 -1239.38586928900 1.208822201129 -1240.10875463373 -0.722885344730 -1240.59636589693 -0.487611263199 -1239.39294364654 1.203422250388 -1240.12590391167 -0.732960265131 -1240.59717639493 -0.471272483254 -1239.40177341912 1.195402975805 -1240.18923457765 -0.787461158532 -1240.58740386789 -0.398169290238 -1240.59799820565 -0.010594337759 -1240.59821999294 -0.000221787285 -1240.59862715265 -0.000407159714 -1240.59862109301 0.000006059639 -1240.59863275016 -0.000011657151 -1240.59864286031 -0.000010110146 -1240.59864802974 -0.000005169432 -1240.59864862099 -0.000000591253 -1240.59867940014 -0.000030779142 -1240.59856089248 0.000118507658 -1240.59866726516 -0.000106372683 -1240.59867148229 -0.000004217134 -1240.59867934217 -0.000007859874 -1240.59867778539 0.000001556777 -1240.59867978284 -0.000001997448 -1240.59867986511 -0.000000082268 -1240.59867986489 0.000000000213 -1240.59867986527 -0.000000000374 -1240.59867986538 -0.000000000116 -1240.59867986544 -0.000000000053 -1240.59867986540 0.000000000034 -1240.59867987 41 1.237006190223e+03 -6.628810274707e+03 2.307747734794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19266497e-01 -3.43557033e+00 1.69062449e-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 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.029939040 -0.033434073 -0.013580378 0.032105983 0.020860068 0.016270085 0.041355899 0.016788978 0.025093834 0.019423599 -0.028502200 -0.042144678 0.043128327 -0.020693145 -0.024354227 0.011886957 0.012759713 0.007948107 -0.021373295 0.002910890 -0.008646130 -0.045894326 -0.001776672 0.077780526 -0.011068472 0.008320639 -0.005369165 -0.010968847 -0.048153890 -0.031803556 0.008741140 -0.002163962 0.005286558 0.029829786 0.018441348 -0.023208038 0.006971290 0.037980303 0.008775552 0.014052655 -0.007454481 -0.015789234 -0.011487910 -0.024366295 -0.006846800 -0.026003215 0.016755554 -0.009722193 -0.002762561 0.006681859 0.021157722 -0.015084063 -0.010835105 -0.003898796 -0.014062614 0.041079577 -0.004235343 -0.000778687 0.002825778 0.010108045 -0.009239546 -0.006952166 -0.005006804 -0.010725945 -0.004212069 0.009293663 -0.001979603 -0.014762178 -0.002142576 0.006047201 0.019964710 0.015303679 0.006251174 0.004200307 -0.003086209 0.003181003 -0.001318349 -0.006667084 -0.000383595 0.002516517 0.006950376 -0.005562655 -0.004952048 -0.002170728 -0.005660641 -0.002509609 0.004703794 0.077780526 0.020158526 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.69484306234 -1240.69488046375 -0.000037401410 -1240.69486677463 0.000013689122 -1240.69488067618 -0.000013901545 -1240.69488141025 -0.000000734070 -1240.69488146065 -0.000000050405 -1240.69488146276 -0.000000002107 -1240.69488146286 -0.000000000098 -1240.69488146284 0.000000000021 -1240.69488146285 -0.000000000010 -1240.69488146 10 1.235128053002e+03 -6.521560606766e+03 2.254898040982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 402653184 MDV= 24466241 LenX= 24466241 LenY= 24411044 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.201654 -24.199095 -24.184868 -24.177281 -24.177000 -18.601255 -18.600820 -14.067282 -9.924353 -9.919556 -9.907303 -9.877671 -9.876075 -9.846435 -9.842255 -9.824938 -9.820416 -9.819669 -9.817192 -9.815711 -9.815353 -9.802103 -1.035706 -1.028339 -1.012567 -1.006382 -0.948243 -0.821591 -0.747489 -0.742548 -0.698748 -0.684741 -0.635372 -0.595686 -0.588302 -0.581755 -0.537785 -0.487842 -0.475735 -0.454390 -0.436057 -0.420550 -0.407034 -0.390272 -0.375612 -0.371005 -0.368615 -0.358125 -0.341129 -0.332309 -0.318538 -0.312084 -0.307699 -0.292346 -0.284704 -0.281411 -0.278990 -0.276906 -0.262404 -0.254332 -0.246814 -0.243514 -0.237616 -0.234672 -0.231677 -0.228122 -0.224451 -0.219210 -0.215043 -0.214552 -0.203486 -0.198831 -0.155486 -0.153129 -0.135898 -0.134665 -0.127006 -0.088959 -0.076090 -0.069242 -0.014291 -0.003605 0.043561 0.051760 0.055613 0.074452 0.081688 0.108036 0.141880 0.178229 0.183056 0.191302 0.197358 0.211882 0.219197 0.222087 0.239093 0.245053 0.248900 0.254983 0.269440 0.282287 0.300961 0.306744 0.316751 0.328706 0.331236 0.345304 0.352173 0.357942 0.369187 0.372829 0.383472 0.389243 0.399598 0.405801 0.413025 0.417882 0.421526 0.431318 0.441468 0.448828 0.449820 0.453133 0.459525 0.463614 0.469885 0.471416 0.478350 0.480542 0.488781 0.495535 0.499989 0.510956 0.514884 0.521908 0.524502 0.530726 0.534778 0.551629 0.559328 0.574649 0.583820 0.597227 0.622474 0.634263 0.644826 0.652841 0.657798 0.667569 0.671153 0.679408 0.696997 0.708430 0.714727 0.731360 0.750835 0.753869 0.772597 0.796058 0.812798 0.833729 0.835801 0.859256 0.871064 0.882375 0.921610 0.927054 0.941599 0.952861 0.957344 0.970972 0.973111 0.987054 0.996375 1.007714 1.012559 1.042209 1.056448 1.060644 1.066970 1.084948 1.099148 1.105233 1.116562 1.123750 1.148905 1.156408 1.160241 1.173523 1.186492 1.208962 1.218422 1.232766 1.243594 1.273459 1.299296 1.313175 1.344431 1.379527 1.392656 1.468640 1.521693 1.543227 1.590725 1.745273 1.833817 1.866194 1.983476 2.004922 2.063462 2.120488 22.310646 22.441220 22.604279 22.636856 22.638101 22.647543 22.659973 22.726591 22.736264 22.748176 22.773726 22.782178 22.871033 22.883903 31.514774 41.672978 41.708324 52.940061 53.044352 53.058356 53.088523 53.104610 37.167402 37.167477 37.167640 37.169979 37.170046 29.118256 29.118194 22.049660 15.955701 15.955420 15.955302 15.951823 15.956478 15.954244 15.952895 15.955876 15.956090 15.956466 15.955535 15.954921 15.956034 15.953952 3.598348 3.657887 3.690491 3.398244 3.962794 2.499655 2.149444 2.826006 1.934215 1.578567 1.752358 1.849653 2.070454 1.611515 1.693475 2.011194 1.961386 1.436734 1.591704 2.426505 1.680196 2.412659 2.427772 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13098 0.86131 1.02633 0.91819 1.34226 1.21565 1.35804 0.45207 0.38772 0.48058 1.13100 0.86130 1.02810 0.91527 1.33899 1.20872 1.36562 0.44887 0.39389 0.48022 1.13100 0.86129 1.02925 0.91519 1.12608 1.43316 1.35408 0.35274 0.48151 0.47264 1.13117 0.86119 1.03720 0.93886 1.08629 1.44066 1.31722 0.38664 0.52116 0.48678 1.13117 0.86119 1.03743 0.93870 1.37028 1.42670 1.04700 0.50898 0.51931 0.36388 1.13254 0.85920 0.96781 0.87540 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0.16029 0.21762 1.17455 0.81393 0.79213 0.27202 0.79065 0.83499 0.84199 0.17673 0.18220 0.09183 1.17442 0.81414 0.75472 0.52310 0.84247 0.86933 0.89051 0.10868 0.08971 0.17668 1.17441 0.81416 0.75376 0.51358 0.84889 0.87977 0.87610 0.16465 0.17749 0.03244 1.17442 0.81418 0.75323 0.52797 0.85190 0.87065 0.88051 0.19216 0.07266 0.11456 0.51197 0.26980 0.50733 0.21929 0.50158 0.17333 0.51702 0.25892 0.51705 0.26715 0.51794 0.27405 0.51777 0.27301 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 F F F F F O O N C C C C C C C C C C C C C C H H H H H H H -0.173144 -0.171963 -0.156925 -0.207177 -0.204631 -0.351392 -0.334185 0.062346 0.313399 -0.711173 0.075952 0.491663 0.030608 -0.030087 0.077100 0.140899 -0.400124 -0.422691 0.028969 -0.243747 -0.235250 -0.252253 0.218236 0.273386 0.325096 0.224061 0.215801 0.208007 0.209220 -1.00000 -1.81631454e+00 -2.27511182e+00 1.34874642e-01 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AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000131551 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H7F5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.1473159999998 -1 1 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26406.inp" -scrdir="/scratch/" chk=000131551-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131551 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 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000238 0.000076 0.132181 0.030736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.8395737155 234 556 234 80 80 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577979 0.000000 4.866589 2.746902 0.000000 3.906034 5.153518 2.866269 0.000000 3.909240 5.170334 2.869162 2.326094 0.000000 5.606502 3.450304 5.604454 7.311462 6.952472 0.000000 5.566323 3.450097 5.586562 6.890547 7.298051 2.344559 0.000000 2.720711 4.954915 2.983885 1.542070 1.540171 6.508800 6.470372 0.000000 2.415678 3.728822 4.245133 4.691210 4.693983 3.278721 3.260786 3.757064 0.000000 2.845566 5.011822 5.770479 5.972894 5.967541 3.499654 3.500071 4.965282 1.525612 0.000000 3.714277 2.431897 3.726635 4.989709 4.999480 2.392317 2.384779 4.302834 1.429783 2.580143 0.000000 3.310773 5.840051 6.515990 6.784084 6.284795 3.839673 4.607564 5.530429 2.555287 1.532994 3.527909 0.000000 1.408713 4.169443 3.714516 3.515237 3.514717 4.529464 4.499781 2.433701 1.402658 2.540796 2.429002 3.288956 0.000000 2.424260 3.711878 2.443718 2.369322 2.369021 5.105345 5.074876 1.435330 2.496149 3.880611 2.872381 4.588069 1.425358 0.000000 4.173955 1.404190 2.414210 4.240661 4.252386 3.292046 3.280535 3.802113 2.443441 3.858364 1.412570 4.722221 2.765343 2.443564 0.000000 3.707670 2.400016 1.394093 2.942186 2.947174 4.559251 4.538844 2.555782 2.851282 4.376512 2.465158 5.165220 2.426607 1.424572 1.396796 0.000000 4.405280 5.719368 6.722717 7.498838 6.697525 3.234785 4.686807 6.215022 3.218082 2.564568 3.709811 1.421151 4.091192 5.170281 4.832385 5.460679 0.000000 3.387587 7.083221 7.388336 7.198894 6.639420 5.250924 5.927266 5.865239 3.590509 2.562293 4.774774 1.417376 3.905460 5.221428 5.869239 6.071637 2.446416 0.000000 4.992612 2.898345 4.983265 6.475933 6.497094 1.293813 1.288819 5.842400 2.577200 3.007820 1.540039 3.850452 3.848864 4.412196 2.571560 3.872304 3.719744 5.239836 0.000000 5.312608 6.876295 7.741369 8.485920 7.396348 4.359628 6.038028 7.094080 4.520210 3.861944 5.032882 2.454710 5.192634 6.203892 6.036901 6.558779 1.412873 2.816563 5.039154 0.000000 4.512197 8.049206 8.329523 8.226737 7.348407 6.012331 7.047462 6.794974 4.798138 3.867194 5.866372 2.462238 5.053668 6.251664 6.898618 7.079636 2.831975 1.414335 6.249257 2.443689 0.000000 5.366601 7.962961 8.492902 8.824461 7.705943 5.647775 7.098600 7.363007 5.181721 4.379535 5.978054 2.846563 5.608956 6.690900 6.975167 7.298561 2.458113 2.448830 6.170178 1.415864 1.413674 0.000000 2.587553 5.754889 6.216410 5.920343 6.185846 4.545034 4.154385 4.994902 2.156036 1.105303 3.373215 2.162640 2.729590 4.119075 4.531543 4.844627 3.456211 2.625971 3.907068 4.612812 4.035701 4.851609 0.000000 3.882509 4.976199 6.212490 6.691261 6.814862 3.017399 2.739218 5.821929 2.139088 1.104324 2.648512 2.175948 3.401482 4.617522 4.044170 4.846573 2.821805 3.321206 2.492646 4.168094 4.526465 4.869297 1.780555 0.000000 4.824328 4.950446 6.325993 7.481135 6.746765 2.190812 3.935182 6.316921 3.114299 2.757079 3.163582 2.179578 4.190695 5.114814 4.264813 5.115207 1.099449 3.439832 2.886147 2.190154 3.931391 3.457773 3.811041 2.717415 0.000000 3.028642 7.449304 7.525975 6.934573 6.637438 5.931964 6.237804 5.687225 3.768416 2.756766 5.104155 2.175877 3.860756 5.202575 6.154043 6.215977 3.439242 1.097107 5.703821 3.913599 2.179593 3.442195 2.363517 3.587293 4.342773 0.000000 6.245470 7.096415 8.137179 9.170082 7.942258 4.461390 6.417915 7.795127 5.254727 4.735355 5.526645 3.444603 5.980725 6.862377 6.437173 7.044947 2.172236 3.913371 5.367963 1.096824 3.439023 2.181505 5.580287 4.908579 2.513906 5.010394 0.000000 4.996846 9.025616 9.108331 8.734910 7.858022 7.098952 8.041847 7.300846 5.673395 4.740923 6.831883 3.452849 5.761100 6.934897 7.824628 7.887507 3.928951 2.179581 7.287017 3.440604 1.096999 2.181393 4.715425 5.442893 5.028345 2.507961 4.349618 0.000000 6.325004 8.888558 9.374075 9.719392 8.447561 6.543558 8.120530 8.224504 6.245274 5.476590 7.002039 3.943617 6.613611 7.630755 7.944845 8.235869 3.451541 3.444684 7.165365 2.185303 2.182745 1.097057 5.927793 5.945408 4.364538 4.350542 2.517178 2.516817 0.000000 C14H7F5NO2(1-) 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 0 309.1473159999998 AuxInfo=1/0/N:22,20,21,17,18,10,12,9,11,13,15,16,14,19,1,2,3,4,5,8,6,7/E:(2,3)(4,5)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:29FFFFFO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s1s9;s8s13;s2s11;s3s14s15;s12;s12;s6s7s11;s17;s18;s20s21;s10;s10;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3647570 0.2048572 0.1527533 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= 10731 NPrTT= 57099 LenC2= 9203 LenP2D= 29979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.73D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 225 225 225 225 225 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1240.26225768254 -1237.08428182468 3.177975857852 -1239.71384592294 -2.629564098253 -1234.96724419093 4.746601732004 -1240.64121158927 -5.673967398332 -1240.66889962979 -0.027688040524 -1240.69049337067 -0.021593740882 -1240.69304892730 -0.002555556633 -1240.69452905269 -0.001480125389 -1240.69476387376 -0.000234821066 -1240.69478115091 -0.000017277147 -1240.69478399346 -0.000002842551 -1240.69490546756 -0.000121474108 -1240.69490534625 0.000000121313 -1240.69490587383 -0.000000527579 -1240.69490606461 -0.000000190779 -1240.69490618346 -0.000000118852 -1240.69490619025 -0.000000006785 -1240.69490619177 -0.000000001519 -1240.69490619195 -0.000000000185 -1240.69490619201 -0.000000000056 -1240.69490619196 0.000000000047 -1240.69490619 22 1.235127827386e+03 -6.521559933553e+03 2.254897626259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 402653184 MDV= 24465861 LenX= 24465861 LenY= 24410664 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= 27495 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384498989. 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= 27495 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= 1.37D-14 1.11D-09 XBig12= 9.61D+02 2.31D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.37D-14 1.11D-09 XBig12= 3.54D+02 5.16D+00. 87 vectors produced by pass 2 Test12= 1.37D-14 1.11D-09 XBig12= 2.78D+00 2.56D-01. 87 vectors produced by pass 3 Test12= 1.37D-14 1.11D-09 XBig12= 4.09D-03 8.24D-03. 83 vectors produced by pass 4 Test12= 1.37D-14 1.11D-09 XBig12= 1.60D-06 1.10D-04. 32 vectors produced by pass 5 Test12= 1.37D-14 1.11D-09 XBig12= 2.66D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.37D-14 1.11D-09 XBig12= 4.64D-14 2.30D-08. 2 vectors produced by pass 7 Test12= 1.37D-14 1.11D-09 XBig12= 1.72D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 468 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.741 -24.458 222.728 -5.811 1.586 133.017 465.500 -165.223 649.361 -11.344 -2.713 312.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.800S 2017-07-16T09:42:03.000+02:00 -24.20166 -24.19908 -24.18487 -24.17728 -24.17700 -18.60126 -18.60083 -14.06728 -9.92435 -9.91956 -9.90731 -9.87768 -9.87608 -9.84644 -9.84226 -9.82494 -9.82042 -9.81968 -9.81720 -9.81572 -9.81536 -9.80211 -1.03571 -1.02833 -1.01257 -1.00638 -0.94824 -0.82159 -0.74749 -0.74255 -0.69875 -0.68475 -0.63537 -0.59569 -0.58830 -0.58176 -0.53779 -0.48784 -0.47574 -0.45439 -0.43606 -0.42055 -0.40703 -0.39027 -0.37561 -0.37101 -0.36861 -0.35813 -0.34113 -0.33231 -0.31854 -0.31209 -0.30769 -0.29235 -0.28471 -0.28141 -0.27899 -0.27691 -0.26240 -0.25433 -0.24681 -0.24352 -0.23762 -0.23467 -0.23168 -0.22812 -0.22446 -0.21921 -0.21505 -0.21456 -0.20349 -0.19883 -0.15549 -0.15313 -0.13590 -0.13466 -0.12701 -0.08896 -0.07609 -0.06924 -0.01429 -0.00361 0.04356 0.05176 0.05561 0.07445 0.08168 0.10804 0.14188 0.17822 0.18305 0.19129 0.19736 0.21188 0.21919 0.22208 0.23908 0.24505 0.24888 0.25498 0.26943 0.28229 0.30097 0.30675 0.31675 0.32869 0.33121 0.34525 0.35217 0.35792 0.36916 0.37279 0.38345 0.38924 0.39960 0.40581 0.41300 0.41787 0.42154 0.43132 0.44146 0.44882 0.44982 0.45311 0.45952 0.46360 0.46983 0.47138 0.47831 0.48052 0.48875 0.49552 0.49997 0.51090 0.51489 0.52191 0.52448 0.53073 0.53475 0.55162 0.55932 0.57464 0.58381 0.59721 0.62249 0.63425 0.64481 0.65285 0.65781 0.66757 0.67115 0.67942 0.69698 0.70843 0.71472 0.73134 0.75083 0.75385 0.77259 0.79609 0.81280 0.83373 0.83580 0.85926 0.87106 0.88236 0.92161 0.92705 0.94161 0.95285 0.95733 0.97097 0.97312 0.98706 0.99638 1.00771 1.01255 1.04220 1.05644 1.06065 1.06696 1.08494 1.09914 1.10523 1.11654 1.12375 1.14889 1.15641 1.16023 1.17351 1.18647 1.20896 1.21842 1.23273 1.24357 1.27343 1.29929 1.31314 1.34443 1.37952 1.39265 1.46863 1.52168 1.54323 1.59072 1.74528 1.83381 1.86618 1.98350 2.00495 2.06350 2.12051 22.31064 22.44121 22.60428 22.63685 22.63809 22.64754 22.65997 22.72658 22.73626 22.74817 22.77372 22.78217 22.87103 22.88390 31.51477 41.67297 41.70832 52.94006 53.04436 53.05836 53.08852 53.10462 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 F F F F F O O N C C C C C C C C C C C C C C H H H H H H H -0.173196 -0.171984 -0.156932 -0.207181 -0.204618 -0.351370 -0.334199 0.062379 0.312895 -0.710965 0.075903 0.491498 0.031073 -0.030186 0.077208 0.140928 -0.400101 -0.422598 0.028986 -0.243728 -0.235313 -0.252195 0.218159 0.273398 0.325069 0.224043 0.215802 0.208028 0.209196 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F F F F F O O N C C C C C C C C C C C C C C -0.173196 -0.171984 -0.156932 -0.207181 -0.204618 -0.351370 -0.334199 0.062379 0.312895 -0.219408 0.075903 0.491498 0.031073 -0.030186 0.077208 0.140928 -0.075032 -0.198555 0.028986 -0.027926 -0.027284 -0.042999 -1.00000 -1.27112019e+00 -2.58333030e+00 -3.09630896e-02 2.22740641e+02 -2.44576739e+01 2.22728134e+02 -5.81056518e+00 1.58603337e+00 1.33017346e+02 -4.0767 0.0006 0.0009 0.0010 5.5883 8.6771 25.8029 35.6637 39.2605 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 25.7803 35.6502 39.2539 47.9542 56.6898 81.3834 104.1883 112.6578 136.4477 152.4720 158.3605 191.9036 206.6063 226.1614 238.0471 276.0724 282.5675 314.5685 346.1651 366.5595 388.9992 406.1950 420.2382 446.2085 458.9495 462.1606 516.8515 556.6484 571.6323 590.2871 616.3360 627.6781 652.0210 656.9106 682.0030 706.3670 714.6867 737.6403 758.9955 774.6168 816.3073 841.5092 858.8755 902.2697 926.5387 957.9698 974.6913 987.5004 1019.3854 1020.4850 1027.6561 1045.4096 1083.8617 1164.8650 1179.3316 1194.6735 1200.7545 1210.4728 1250.3290 1289.0811 1307.3695 1342.4993 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