Gaussian 09 GINC-KIMIK2026 CBGUSER 000235531 EM64L-G09RevD.01 17-Dec-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 211.1283031999999 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13837.inp" -scrdir="/scratch/" chk=000235531.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 000235531 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15 16 9 10 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27 1.3335 1.2026 1.2054 1.4947 1.4107 1.0121 1.4167 1.4411 1.0168 1.5439 1.5174 1.5733 1.5228 1.1123 1.1096 1.402 1.4077 1.099 1.0952 1.0983 1.3983 1.0912 1.3941 1.0955 1.3963 1.0894 1.3991 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 2 2 5 3 3 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 112.8509 120.6701 122.3885 112.428 124.7558 122.7723 111.5808 112.4236 101.6928 112.2096 108.9197 109.4438 112.9875 108.6378 109.8268 109.6925 109.9079 105.5091 121.8957 118.3408 119.7559 124.7191 128.7232 106.5462 127.6814 125.976 106.332 111.7388 112.4772 110.791 107.5632 106.9985 106.9856 120.5564 120.7771 118.6644 120.7263 119.9397 119.3254 118.1097 120.5967 121.293 117.9402 120.7506 121.3083 118.5784 118.5127 122.9089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1 14 -112.3491 120.5687 3.6231 45.4289 -81.6533 161.4011 177.064 -4.0736 19.7214 -161.4162 178.3003 -0.5535 -4.0596 177.0867 -178.3104 2.8021 3.9955 -174.892 -68.8166 169.2202 54.2861 58.3816 -63.5816 -178.5157 179.7164 57.7532 -57.1809 14.9578 -166.0523 -111.7881 67.2018 127.1784 -53.8318 179.4543 -1.7534 -62.6414 116.151 60.3662 -120.8414 -55.1952 65.9055 -174.4075 66.1736 -172.7256 -53.0386 -178.2529 -57.1522 62.5349 178.4308 -2.1131 -0.5451 178.911 -178.4863 2.5926 0.5259 -178.3953 0.161 179.8708 -179.3064 0.4033 -0.1218 -179.7861 178.8059 -0.8584 -179.8103 0.257 0.4821 -179.4506 179.7913 -0.276 -0.5463 179.3864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6496 LenP2D= 22264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00392 0.00486 0.00524 0.00608 0.01251 0.01305 0.01452 0.02031 0.02079 0.02090 0.02114 0.02121 0.02125 0.02127 0.02143 0.02634 0.03745 0.04353 0.04793 0.04861 0.05451 0.05664 0.06846 0.08477 0.08589 0.12263 0.12633 0.15063 0.15816 0.15919 0.15980 0.15999 0.16000 0.16006 0.16014 0.16077 0.18740 0.21094 0.22022 0.22764 0.23371 0.23735 0.24592 0.24999 0.25029 0.25545 0.25752 0.28096 0.30239 0.30982 0.31440 0.32434 0.32674 0.33896 0.33956 0.34205 0.34282 0.34674 0.34840 0.34879 0.37389 0.39898 0.41071 0.41749 0.42084 0.44745 0.44899 0.45573 0.45770 0.46080 0.47510 0.50930 0.90590 1.02694 RFO step: Lambda=-1.71980257D-07. 1 2 0.00064376 0.00000019 0.00000038 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66296 2.36659 2.36593 2.78860 2.62472 1.92363 2.63510 2.70883 1.92829 2.95557 2.91473 2.96219 2.91317 2.08780 2.09186 2.67562 2.68397 2.08660 2.09108 2.08668 2.67043 2.06757 2.66472 2.06787 2.65230 2.06678 2.65660 2.06666 1.99577 2.16705 2.11145 1.97802 2.17622 2.12833 1.94707 1.97519 1.76241 1.95751 1.89874 1.91167 1.98228 1.88194 1.88529 1.92520 1.92240 1.86223 2.12123 2.08385 2.07808 2.22263 2.20696 1.85348 2.24928 2.19977 1.83409 1.94535 1.95377 1.92224 1.88909 1.88326 1.86703 2.11076 2.09339 2.07891 2.10860 2.09302 2.08105 2.06304 2.12315 2.09698 2.06494 2.12202 2.09620 2.07170 2.07071 2.14076 -2.02323 2.03286 -0.00857 0.97602 -1.25108 2.99068 3.11555 -0.01637 0.11130 -3.02062 3.08177 -0.04454 -0.02236 3.13451 -3.09320 0.03908 0.01209 -3.13881 -1.14992 2.99433 0.98788 1.08667 -1.05227 -3.05871 -3.07906 1.06519 -0.94126 0.05300 -3.07984 -2.16863 0.98172 2.00454 -1.12829 -3.09565 0.03085 -1.04530 2.08119 1.09996 -2.05672 -1.01634 1.10235 -3.10606 1.09855 -3.06595 -0.99117 -3.13350 -1.01482 1.05996 3.13042 -0.02825 -0.01991 3.10461 -3.13432 0.04215 0.01581 -3.09090 0.00784 -3.13978 -3.11681 0.01875 0.00015 -3.13384 3.10711 -0.02689 -3.13943 0.00889 0.00810 -3.12677 3.13548 -0.01284 -0.01359 3.12127 -0.00012 0.00018 0.00022 -0.00007 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00007 0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00006 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00005 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00004 -0.00003 -0.00004 0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00007 0.00012 0.00007 -0.00027 -0.00022 -0.00027 -0.00005 -0.00012 0.00027 0.00020 0.00008 -0.00009 0.00016 -0.00001 0.00006 0.00013 -0.00002 0.00005 -0.00008 -0.00002 -0.00005 -0.00011 -0.00005 -0.00008 -0.00009 -0.00003 -0.00006 0.00000 0.00002 0.00002 0.00004 0.00003 0.00005 -0.00015 0.00002 -0.00014 0.00003 -0.00018 -0.00001 0.00003 0.00005 0.00003 -0.00005 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00006 0.00003 0.00008 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00031 0.00011 0.00017 -0.00020 -0.00002 0.00005 -0.00013 -0.00006 0.00002 -0.00007 0.00000 0.00027 0.00005 -0.00005 0.00003 -0.00003 0.00005 0.00001 0.00004 -0.00001 -0.00005 0.00003 -0.00009 -0.00002 0.00004 0.00006 0.00007 0.00005 0.00000 0.00002 0.00001 0.00001 -0.00009 0.00008 0.00006 -0.00028 -0.00001 0.00004 0.00014 0.00007 0.00002 -0.00003 0.00001 -0.00003 -0.00004 0.00008 -0.00013 0.00020 -0.00007 0.00005 0.00001 -0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00001 -0.00015 0.00000 0.00012 0.00005 0.00002 0.00007 -0.00009 -0.00001 0.00007 -0.00006 0.00016 -0.00012 -0.00004 0.00017 -0.00011 -0.00007 0.00014 0.00013 -0.00027 -0.00057 -0.00044 -0.00039 -0.00032 -0.00019 -0.00014 0.00018 0.00023 -0.00007 -0.00001 -0.00023 -0.00030 -0.00015 -0.00021 0.00012 0.00006 0.00003 -0.00003 -0.00012 -0.00007 -0.00015 -0.00042 -0.00037 -0.00045 -0.00021 -0.00016 -0.00024 -0.00052 -0.00073 -0.00039 -0.00060 -0.00065 -0.00086 0.00033 0.00040 0.00045 0.00051 0.00063 0.00069 0.00048 0.00047 0.00044 0.00043 0.00042 0.00039 0.00048 0.00047 0.00044 -0.00003 -0.00010 0.00019 0.00011 0.00005 0.00020 -0.00016 -0.00001 -0.00014 0.00006 -0.00007 0.00013 0.00009 0.00014 -0.00006 0.00000 0.00006 0.00007 -0.00014 -0.00013 -0.00003 -0.00004 -0.00009 -0.00010 -0.00021 0.00018 0.00022 -0.00020 -0.00003 0.00005 -0.00016 -0.00008 0.00001 -0.00002 0.00000 0.00022 0.00005 -0.00006 0.00003 -0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00005 0.00003 -0.00009 -0.00002 0.00003 0.00005 0.00005 0.00005 -0.00002 0.00005 -0.00004 -0.00002 -0.00008 0.00010 0.00007 -0.00028 -0.00001 -0.00001 0.00014 0.00011 -0.00001 -0.00008 0.00004 -0.00004 -0.00002 0.00010 -0.00016 0.00020 -0.00004 0.00005 -0.00001 -0.00004 -0.00001 -0.00007 0.00008 -0.00003 0.00002 -0.00017 0.00001 0.00014 0.00004 0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00005 0.00013 -0.00009 -0.00004 0.00015 -0.00008 -0.00006 0.00011 0.00010 -0.00021 -0.00050 -0.00032 -0.00032 -0.00059 -0.00040 -0.00041 0.00013 0.00011 0.00020 0.00018 -0.00015 -0.00039 0.00002 -0.00022 0.00018 0.00020 0.00001 0.00003 -0.00020 -0.00009 -0.00020 -0.00053 -0.00042 -0.00052 -0.00030 -0.00019 -0.00030 -0.00052 -0.00071 -0.00037 -0.00057 -0.00062 -0.00081 0.00018 0.00041 0.00030 0.00054 0.00045 0.00069 0.00052 0.00052 0.00047 0.00038 0.00039 0.00034 0.00048 0.00049 0.00044 -0.00004 -0.00011 0.00015 0.00009 0.00006 0.00026 -0.00013 0.00007 -0.00014 0.00008 -0.00007 0.00015 0.00009 0.00015 -0.00011 -0.00005 0.00008 0.00009 -0.00014 -0.00012 -0.00005 -0.00007 -0.00012 -0.00013 2.66275 2.36677 2.36615 2.78840 2.62470 1.92369 2.63494 2.70875 1.92830 2.95555 2.91473 2.96241 2.91322 2.08774 2.09189 2.67558 2.68402 2.08661 2.09111 2.08667 2.67038 2.06760 2.66463 2.06785 2.65232 2.06683 2.65665 2.06671 1.99574 2.16711 2.11141 1.97800 2.17613 2.12842 1.94714 1.97491 1.76240 1.95750 1.89888 1.91178 1.98227 1.88186 1.88533 1.92516 1.92239 1.86234 2.12107 2.08405 2.07803 2.22268 2.20695 1.85345 2.24928 2.19970 1.83417 1.94531 1.95378 1.92207 1.88910 1.88340 1.86707 2.11077 2.09343 2.07886 2.10858 2.09308 2.08100 2.06316 2.12306 2.09695 2.06508 2.12194 2.09614 2.07182 2.07080 2.14054 -2.02373 2.03254 -0.00889 0.97543 -1.25148 2.99027 3.11568 -0.01626 0.11150 -3.02044 3.08162 -0.04494 -0.02234 3.13429 -3.09302 0.03928 0.01210 -3.13879 -1.15012 2.99423 0.98768 1.08614 -1.05269 -3.05924 -3.07936 1.06500 -0.94155 0.05248 -3.08055 -2.16900 0.98116 2.00392 -1.12910 -3.09547 0.03126 -1.04500 2.08173 1.10042 -2.05604 -1.01582 1.10287 -3.10558 1.09893 -3.06556 -0.99083 -3.13303 -1.01433 1.06040 3.13038 -0.02836 -0.01975 3.10469 -3.13426 0.04240 0.01568 -3.09083 0.00770 -3.13970 -3.11688 0.01890 0.00024 -3.13369 3.10700 -0.02693 -3.13935 0.00898 0.00796 -3.12689 3.13542 -0.01291 -0.01371 3.12114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000029 0.002030 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542201e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 11 11 11 12 12 13 13 14 14 15 15 16 9 10 6 10 19 9 10 20 7 8 9 11 17 18 12 13 21 22 23 14 24 15 25 16 26 16 27 1.4092 1.2523 1.252 1.4757 1.3889 1.0179 1.3944 1.4335 1.0204 1.564 1.5424 1.5675 1.5416 1.1048 1.107 1.4159 1.4203 1.1042 1.1066 1.1042 1.4131 1.0941 1.4101 1.0943 1.4035 1.0937 1.4058 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 6 10 9 9 10 4 4 4 7 7 8 6 6 6 11 11 17 6 6 12 2 2 5 3 3 4 7 7 7 21 21 22 8 8 14 8 8 15 12 12 16 13 13 16 1 1 14 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 19 19 10 20 20 7 8 9 8 9 9 11 17 18 17 18 18 12 13 13 5 6 6 4 5 5 21 22 23 22 23 23 14 24 24 15 25 25 16 26 26 16 27 27 14 15 15 114.3489 124.1631 120.9771 113.332 124.6881 121.9442 111.5588 113.17 100.9787 112.1572 108.79 109.5307 113.5762 107.8271 108.0191 110.3057 110.1456 106.6982 121.5373 119.3958 119.0651 127.3475 126.4494 106.1967 128.8745 126.0373 105.0857 111.4602 111.9426 110.1361 108.2368 107.9029 106.9728 120.9376 119.9426 119.1127 120.814 119.9212 119.2351 118.2034 121.6473 120.1483 118.3122 121.5827 120.1036 118.6998 118.6427 122.6563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 19 19 19 6 6 19 19 10 10 20 20 9 9 20 20 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 24 24 8 8 25 25 12 12 26 26 13 13 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 8 9 7 8 9 3 5 3 5 2 6 2 6 3 4 3 4 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 2 5 2 5 2 5 21 22 23 21 22 23 21 22 23 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 1 15 1 15 1 14 1 -115.9226 116.4742 -0.491 55.9217 -71.6815 171.3533 178.5079 -0.9379 6.3771 -173.0688 176.5726 -2.5522 -1.281 179.5942 -177.2273 2.2392 0.6929 -179.8406 -65.8854 171.5623 56.6016 62.2616 -60.2907 -175.2514 -176.4169 61.0308 -53.93 3.0365 -176.4616 -124.2534 56.2486 114.8516 -64.6464 -177.3677 1.7674 -59.8914 119.2437 63.0233 -117.8417 -58.2317 63.1599 -177.9639 62.9421 -175.6662 -56.79 -179.5366 -58.1449 60.7313 179.3596 -1.6189 -1.1407 177.8808 -179.5834 2.4148 0.906 -177.0958 0.4493 -179.8962 -178.5802 1.0743 0.0088 -179.556 178.0241 -1.5406 -179.8761 0.5093 0.464 -179.1505 179.6497 -0.7355 -0.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.1283031999999 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.432246 0.000000 8.251228 4.624815 0.000000 6.374159 3.560626 2.349849 0.000000 7.243554 2.322511 2.360249 2.282583 0.000000 5.619015 2.507730 3.587947 1.494684 2.398370 0.000000 6.333620 3.121080 4.530506 2.512983 3.444286 1.543855 0.000000 4.102533 3.100467 4.615318 2.503334 3.470434 1.517356 2.541028 0.000000 6.318934 1.202561 3.529195 2.379635 1.416749 1.573340 2.536545 2.523323 0.000000 7.326835 3.523395 1.205397 1.410668 1.441129 2.421089 3.461807 3.518953 2.375280 0.000000 6.254918 4.566873 5.276276 3.117030 4.708467 2.557060 1.522774 3.037964 3.920291 4.356891 0.000000 3.610207 4.387351 4.824784 2.854319 4.282693 2.552612 3.577400 1.401954 3.672983 3.947348 3.603934 0.000000 3.606416 3.001393 5.790927 3.789581 4.213771 2.512347 3.142279 1.407685 2.984472 4.638550 3.737507 2.430222 0.000000 2.347226 5.323153 6.114205 4.247376 5.507594 3.834735 4.743025 2.431834 4.812878 5.276327 4.624437 1.398269 2.811537 0.000000 2.348826 4.239390 6.907579 4.929588 5.451262 3.806137 4.418829 2.435255 4.302832 5.814640 4.729198 2.815863 1.394098 2.455573 0.000000 1.333543 5.229232 7.012277 5.076094 5.968389 4.285604 5.048873 2.768997 5.031649 6.046176 5.072818 2.396798 2.393469 1.396309 1.399078 0.000000 6.227441 2.864426 5.405733 3.452334 3.917189 2.172133 1.112256 2.807455 2.730842 4.273406 2.167354 4.038869 2.873325 5.009606 4.116152 5.005368 0.000000 7.413927 3.348060 4.274273 2.725505 3.336163 2.185583 1.109603 3.494788 2.743593 3.340337 2.168124 4.496178 4.134526 5.745853 5.462204 6.114421 1.768712 0.000000 6.644678 4.486610 2.709147 1.012051 3.231695 2.191246 2.777554 3.012853 3.331902 2.131598 2.886285 3.055954 4.365379 4.411039 5.409086 5.391052 3.840994 2.955626 0.000000 7.951409 2.686477 2.703082 3.251592 1.016823 3.385960 4.366054 4.369606 2.164164 2.167303 5.687030 5.170367 4.971434 6.324143 6.158409 6.720568 4.732874 4.154075 4.167687 0.000000 5.300765 4.824306 5.793601 3.485743 5.157122 2.796514 2.183155 2.680630 4.248043 4.833846 1.098957 3.032205 3.254320 3.811543 3.992133 4.198541 2.566357 3.095911 3.282285 6.154393 0.000000 6.743790 5.160125 4.853938 2.887712 4.801438 2.888575 2.189437 3.491520 4.312086 4.128949 1.095238 3.750990 4.470343 4.857890 5.436947 5.566545 3.096555 2.519239 2.325214 5.785236 1.770213 0.000000 6.968732 5.198516 6.158845 4.121360 5.539303 3.508108 2.170791 4.008869 4.704360 5.269246 1.098275 4.632641 4.482267 5.545780 5.418292 5.859592 2.467819 2.529969 3.863582 6.472466 1.766243 1.763107 0.000000 4.489096 4.905409 4.254780 2.490477 4.270376 2.784523 3.817263 2.172964 3.982500 3.580612 3.708012 1.091193 3.425418 2.147004 3.906946 3.383206 4.522984 4.570782 2.438749 5.165971 3.309500 3.529720 4.778494 0.000000 4.497012 2.384681 6.016149 4.143509 4.126098 2.702974 3.046025 2.172816 2.750434 4.820686 3.931265 3.422921 1.095535 3.906907 2.154004 3.389541 2.455080 3.899490 4.813488 4.784515 3.666053 4.790111 4.511327 4.332774 0.000000 2.611164 6.331163 6.571410 4.875334 6.283915 4.716599 5.629967 3.421398 5.741196 5.881228 5.346449 2.166260 3.900920 1.089418 3.441504 2.171805 5.993279 6.595999 4.891996 7.084355 4.512802 5.416528 6.263093 2.476284 4.996250 0.000000 2.613043 4.666094 7.838907 5.902595 6.196910 4.676206 5.143707 3.426274 4.974897 6.719141 5.507135 3.905533 2.164365 3.441456 1.089709 2.174711 4.638946 6.156388 6.423538 6.821735 4.781875 6.315636 6.063888 4.996562 2.487937 4.339774 0.000000 0.9097116 0.3259715 0.3211374 -10.05030 -10.03470 -9.99660 -9.98497 -9.93076 -9.92382 -9.92371 -9.92172 -9.92080 -9.91929 -9.90232 -1.14527 -1.01882 -1.00349 -0.90879 -0.84002 -0.80444 -0.74700 -0.70375 -0.69857 -0.65590 -0.60548 -0.58624 -0.57801 -0.57399 -0.53990 -0.50342 -0.48657 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13091 0.86137 1.02373 0.90491 1.13396 1.40203 1.41340 0.31865 0.48658 0.49301 1.13243 0.85921 0.97331 0.83302 1.17313 1.10543 1.13750 0.37737 0.33483 0.24986 1.13243 0.85925 0.97430 0.81803 1.09397 1.05620 1.26803 0.29347 0.28946 0.40116 1.15914 0.83115 0.81452 0.76602 1.05008 1.08736 0.97473 0.27558 0.31154 0.17953 1.15919 0.83108 0.82997 0.72264 1.06098 1.06627 0.98561 0.28487 0.29806 0.18998 1.17436 0.81380 0.72770 0.61674 0.87822 0.85188 0.83809 0.01492 0.01677 0.00317 1.17428 0.81418 0.72505 0.62856 0.92656 0.85140 0.88830 0.18761 0.09888 0.09964 1.17432 0.81387 0.74945 0.41105 0.88246 0.86563 0.86634 -0.17427 -0.03992 0.00888 1.17452 0.81395 0.79123 0.23684 0.79853 0.78691 0.90945 0.10619 0.09779 0.11634 1.17445 0.81440 0.79157 0.12045 0.83924 0.83147 0.84346 0.12191 0.11388 0.19642 1.17419 0.81433 0.72346 0.68920 0.92776 0.92774 0.87362 0.20931 0.23800 0.13205 1.17436 0.81400 0.75155 0.54205 0.92504 0.84975 0.85267 0.06675 0.17053 0.21385 1.17435 0.81400 0.75212 0.54635 0.92039 0.85634 0.85407 0.00914 0.21787 0.16762 1.17431 0.81412 0.74875 0.54004 0.92179 0.86662 0.85975 0.08322 0.20545 0.18445 1.17431 0.81410 0.74838 0.55160 0.93641 0.85146 0.86066 0.12384 0.17255 0.19344 1.17444 0.81397 0.78533 0.27648 0.70968 0.90231 0.91453 0.01581 0.04098 0.03301 0.50925 0.25864 0.51124 0.26142 0.49312 0.19052 0.48359 0.16916 0.51097 0.24134 0.51659 0.28331 0.51188 0.25078 0.51633 0.23338 0.51064 0.21584 0.51192 0.22926 0.51168 0.22868 0.0678 -2.0738 1.8667 2.7910 -106.8783 -94.2569 -89.5765 6.0940 1.8606 -3.3417 -9.9744 2.6470 7.3274 6.0940 1.8606 -3.3417 8.1958 7.2555 18.5590 29.5062 -32.5124 -26.2765 -0.6948 24.1251 2.8634 26.2646 -3374.7009 -835.2812 -807.9142 105.8261 50.6629 79.2455 -4.1600 -43.6391 -16.3607 -700.1971 -550.9970 -260.8391 -17.8896 3.2937 -23.4444 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 0 211.1283031999999 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577160 0.000000 8.320206 4.714586 0.000000 6.496757 3.570778 2.383159 0.000000 7.297720 2.373104 2.394563 2.240605 0.000000 5.755799 2.521521 3.622590 1.475663 2.370861 0.000000 6.492804 3.104314 4.610731 2.513941 3.460583 1.564021 0.000000 4.213625 3.129284 4.639009 2.519462 3.440338 1.542406 2.577753 0.000000 6.450602 1.252345 3.558769 2.348563 1.394437 1.567521 2.546101 2.540218 0.000000 7.382758 3.570506 1.251995 1.388945 1.433451 2.407661 3.493804 3.501686 2.362745 0.000000 6.490424 4.588565 5.318134 3.115969 4.716441 2.598335 1.541584 3.128663 3.949139 4.364069 0.000000 3.702630 4.349619 4.727015 2.868322 4.126994 2.582299 3.711535 1.415876 3.607858 3.828076 3.870338 0.000000 3.701911 3.155750 5.906841 3.830941 4.318930 2.558672 3.105365 1.420297 3.128188 4.712391 3.702581 2.444547 0.000000 2.419769 5.319129 6.032450 4.280537 5.387416 3.883462 4.878418 2.461484 4.788380 5.185604 4.890649 1.413131 2.832614 0.000000 2.421014 4.383605 6.999305 4.979742 5.532492 3.864656 4.429183 2.461199 4.430698 5.870458 4.758002 2.830655 1.410109 2.464873 0.000000 1.409178 5.300938 7.021503 5.124549 5.952522 4.346678 5.132392 2.804460 5.088046 6.034230 5.233087 2.416930 2.417661 1.403534 1.405815 0.000000 6.339474 2.845397 5.488552 3.438175 3.946823 2.173660 1.104817 2.797807 2.755158 4.304899 2.186138 4.116706 2.783906 5.093007 4.080655 5.042599 0.000000 7.558178 3.268655 4.365213 2.719783 3.332372 2.177762 1.106967 3.512386 2.699146 3.376152 2.185706 4.600552 4.098623 5.856745 5.465928 6.181207 1.774487 0.000000 6.691261 4.533740 2.702521 1.017943 3.209532 2.213785 2.885686 3.002331 3.338132 2.102569 2.970002 3.040788 4.358234 4.391925 5.394240 5.372777 3.918660 3.107553 0.000000 8.018884 2.739445 2.713888 3.212804 1.020408 3.363864 4.373648 4.353466 2.145985 2.154955 5.688503 5.007441 5.113130 6.196048 6.277538 6.719784 4.762412 4.126883 4.139984 0.000000 5.562146 4.883654 5.843736 3.506664 5.184773 2.858387 2.200274 2.798086 4.310098 4.852471 1.104182 3.359922 3.215235 4.138950 4.022511 4.391430 2.566119 3.112218 3.332073 6.185205 0.000000 6.977002 5.161276 4.846350 2.861606 4.767345 2.905066 2.208123 3.569349 4.303910 4.094747 1.106551 4.010514 4.444245 5.119245 5.468478 5.721372 3.117133 2.542833 2.391384 5.739618 1.791202 0.000000 7.250599 5.206577 6.191571 4.111877 5.542738 3.548045 2.183529 4.111216 4.728292 5.270444 1.104224 4.923777 4.454231 5.857577 5.466066 6.060134 2.507047 2.530803 3.957696 6.463483 1.785537 1.776834 0.000000 4.583102 4.801169 4.036905 2.479108 4.001991 2.793075 3.990484 2.179042 3.837206 3.356405 4.061324 1.094112 3.438792 2.167600 3.924500 3.407820 4.633008 4.712920 2.436231 4.870511 3.723929 3.901937 5.156944 0.000000 4.583219 2.657595 6.208466 4.194866 4.339516 2.752170 2.931763 2.182925 2.988629 4.964486 3.780336 3.437887 1.094271 3.926380 2.166348 3.409490 2.264878 3.802584 4.824053 5.052894 3.498413 4.669348 4.340469 4.346396 0.000000 2.645540 6.303447 6.443372 4.920325 6.122186 4.774542 5.805712 3.460311 5.692866 5.761769 5.685238 2.194301 3.926086 1.093695 3.447544 2.169791 6.112254 6.748732 4.889744 6.897493 4.916515 5.762535 6.661328 2.519483 5.019706 0.000000 2.645876 4.874279 7.979869 5.967261 6.345043 4.748523 5.135585 3.460501 5.157983 6.820302 5.486942 3.924009 2.190835 3.446777 1.093630 2.171313 4.587459 6.147087 6.417201 7.024759 4.747044 6.304715 6.051497 5.017696 2.517545 4.335649 0.000000 0.8791934 0.3236898 0.3110600 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= 178 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6492 LenP2D= 22170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.58D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -784.284057535469 -784.129775915275 0.154281620194 -784.525245814896 -0.395469899621 -784.589991967916 -0.064746153020 -784.630592764409 -0.040600796493 -784.636472594852 -0.005879830443 -784.637104371481 -0.000631776629 -784.637127340903 -0.000022969422 -784.637132404229 -0.000005063326 -784.637233755222 -0.000101350992 -784.637233876460 -0.000000121239 -784.637234067043 -0.000000190583 -784.637234195523 -0.000000128479 -784.637234218054 -0.000000022531 -784.637234218965 -0.000000000911 -784.637234219075 -0.000000000110 -784.637234219123 -0.000000000048 -784.637234219091 0.000000000031 -784.637234219 18 7.816744691238e+02 -4.026078555566e+03 1.364265349932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66744859e-02 -8.15879587e-01 7.34414029e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.058735824 0.011467283 -0.001716921 0.023629851 -0.041510186 -0.058544671 -0.049398168 0.045831292 0.019033615 -0.000243311 -0.010976004 -0.023377027 0.015083985 -0.005626430 0.018490440 -0.014091563 0.012159868 -0.002431435 -0.003078345 -0.012524988 -0.006362286 -0.003768213 -0.002350170 -0.002173337 -0.033645917 0.045238968 0.053453997 0.047895885 -0.041592238 -0.013795695 0.005216980 -0.004135409 0.005167903 -0.004922188 0.004420060 0.005980656 -0.003892647 -0.008968606 -0.005336453 0.000120533 0.002861896 0.002861272 0.001962474 -0.001802608 -0.002484425 -0.037097953 -0.007552329 0.000684774 -0.000143823 0.003746720 0.001478795 0.000618764 0.002514058 -0.000798943 -0.003400789 0.004022020 0.005595244 -0.002115759 0.000504768 -0.001869638 0.003360913 0.000865722 -0.000395814 -0.004033336 0.004094783 0.005165809 -0.001636518 -0.003639742 0.001021671 -0.002603813 0.000464068 -0.000295749 0.000117914 0.000922161 0.000766528 0.003689659 0.001438754 0.000716623 0.003639563 0.000126291 -0.000834932 0.058735824 0.018676805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.652206967238 -784.652230745040 -0.000023777802 -784.652228109542 0.000002635498 -784.652306109373 -0.000077999831 -784.652305765527 0.000000343846 -784.652306380307 -0.000000614780 -784.652306458116 -0.000000077809 -784.652306492528 -0.000000034411 -784.652306493389 -0.000000000861 -784.652306493491 -0.000000000102 -784.652306493500 -0.000000000009 -784.652306493 11 7.809708672115e+02 -4.003328162872e+03 1.353261110369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13099 0.86132 1.02598 0.91674 1.10755 1.40172 1.40673 0.35189 0.49535 0.50469 1.13253 0.85914 0.97691 0.85579 1.15899 1.09929 1.11609 0.39178 0.35149 0.27022 1.13253 0.85918 0.97755 0.84126 1.07251 1.04392 1.26333 0.31535 0.30502 0.41392 1.15909 0.83118 0.81212 0.75703 1.06263 1.08262 0.98518 0.27411 0.29299 0.19427 1.15917 0.83108 0.83114 0.71477 1.06678 1.06475 0.99058 0.28573 0.27379 0.17919 1.17438 0.81382 0.72784 0.61285 0.86966 0.85774 0.83265 0.01412 0.02693 -0.01506 1.17431 0.81419 0.72579 0.63806 0.92942 0.83795 0.88686 0.18320 0.09348 0.09865 1.17438 0.81390 0.74925 0.43675 0.87216 0.87578 0.84129 -0.17128 -0.10504 0.06745 1.17455 0.81400 0.78947 0.25152 0.79141 0.78656 0.89935 0.11733 0.09592 0.11222 1.17449 0.81440 0.79212 0.12730 0.83386 0.82790 0.83453 0.12144 0.11305 0.20303 1.17423 0.81436 0.72256 0.69653 0.92437 0.92257 0.86441 0.21279 0.23489 0.13392 1.17438 0.81403 0.75053 0.56153 0.91891 0.87006 0.82418 0.08668 0.14854 0.22674 1.17437 0.81402 0.75265 0.55615 0.90948 0.88025 0.82550 0.01471 0.21107 0.18015 1.17434 0.81413 0.74999 0.54696 0.91196 0.88539 0.83422 0.07055 0.18322 0.19763 1.17434 0.81412 0.74973 0.55614 0.93077 0.86495 0.83632 0.11746 0.14153 0.20475 1.17455 0.81398 0.78229 0.33014 0.68508 0.91107 0.88546 0.01095 0.00251 0.08187 0.51211 0.25677 0.51221 0.26337 0.48787 0.18274 0.48145 0.16609 0.50896 0.24999 0.51161 0.28783 0.50943 0.25596 0.51416 0.23383 0.51202 0.22583 0.50925 0.23217 0.50917 0.23236 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 F O O N N C C C C C C C C C C C H H H H H H H H H H H -0.202969 -0.212230 -0.224562 -0.451234 -0.396969 0.085087 -0.381904 0.445370 0.167670 0.157881 -0.700626 -0.375592 -0.318349 -0.368374 -0.390113 0.322095 0.231121 0.224419 0.329384 0.352468 0.241050 0.200558 0.234602 0.252012 0.262154 0.258583 0.258467 0.00000 -3.08715232e-02 -8.00660017e-01 7.72371532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0785 -2.0351 1.9632 2.8287 -109.2260 -93.1926 -92.2841 5.2858 2.2220 -3.8148 -10.9918 5.0417 5.9501 5.2858 2.2220 -3.8148 -4.5273 2.6434 18.8972 32.2718 -38.1930 -31.1183 -0.0747 22.6113 0.7263 29.5046 -3480.0058 -918.1436 -778.3105 73.8518 88.2138 77.2762 -1.5237 -27.1110 -20.4862 -723.0366 -571.2921 -270.0508 -26.4921 15.6794 -27.5254 0 -784.6523065 8.958E-9 6.046E-5 -8.1721145,3.7483461,4.4237685,3.9298482,1.6520394,-2.8362284 C01 [X(C11H11F1N2O2)] -0.0308715 -0.80066 0.7723715 @ -0.000116160 -0.000026613 -0.000004563 0.000044733 -0.000095071 -0.000140533 -0.000148030 0.000144521 0.000064787 0.000049762 -0.000025654 -0.000050229 0.000028078 -0.000015279 0.000045415 -0.000033406 0.000010816 0.000069065 -0.000000008 -0.000014454 -0.000030242 -0.000011892 0.000013568 0.000002911 -0.000132451 0.000140539 0.000091114 0.000180536 -0.000169484 -0.000081230 0.000028579 -0.000008921 0.000029651 0.000007605 -0.000003052 0.000000607 0.000055881 -0.000026446 -0.000004491 -0.000067021 -0.000036095 -0.000038063 -0.000100007 0.000003399 0.000020856 0.000212547 0.000050039 -0.000002626 -0.000002854 0.000016631 0.000019173 -0.000010808 0.000001343 0.000013526 -0.000004481 0.000004675 0.000024516 0.000001211 -0.000007619 -0.000010538 0.000008521 0.000015017 -0.000004035 -0.000004739 0.000006731 0.000008502 -0.000006941 0.000002467 -0.000013283 0.000000965 0.000010775 0.000002836 0.000007760 0.000005264 -0.000003743 0.000006029 0.000012175 0.000007574 0.000006591 -0.000009275 -0.000016955 211.1283031999999 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000235531 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.1283031999999 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14401.inp" -scrdir="/scratch/" chk=000235531-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 000235531 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000212 0.000060 0.004302 0.001321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.955419e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.4439070649 182 428 182 58 58 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 27 27 27 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 0 211.1283031999999 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.577159 0.000000 8.320205 4.714586 0.000000 6.496757 3.570779 2.383159 0.000000 7.297720 2.373104 2.394563 2.240605 0.000000 5.755798 2.521522 3.622589 1.475663 2.370861 0.000000 6.492803 3.104314 4.610731 2.513940 3.460583 1.564021 0.000000 4.213625 3.129284 4.639008 2.519462 3.440337 1.542406 2.577753 0.000000 6.450602 1.252346 3.558769 2.348563 1.394437 1.567521 2.546102 2.540218 0.000000 7.382758 3.570506 1.251995 1.388944 1.433452 2.407660 3.493804 3.501685 2.362745 0.000000 6.490423 4.588564 5.318134 3.115968 4.716441 2.598335 1.541584 3.128663 3.949139 4.364069 0.000000 3.702630 4.349619 4.727014 2.868322 4.126993 2.582299 3.711535 1.415876 3.607857 3.828075 3.870338 0.000000 3.701910 3.155751 5.906841 3.830942 4.318930 2.558673 3.105365 1.420298 3.128188 4.712391 3.702581 2.444547 0.000000 2.419769 5.319129 6.032449 4.280537 5.387416 3.883461 4.878417 2.461484 4.788379 5.185603 4.890650 1.413131 2.832614 0.000000 2.421014 4.383605 6.999305 4.979742 5.532492 3.864656 4.429182 2.461200 4.430699 5.870458 4.758001 2.830655 1.410109 2.464873 0.000000 1.409177 5.300938 7.021503 5.124549 5.952522 4.346678 5.132391 2.804461 5.088046 6.034230 5.233088 2.416930 2.417661 1.403535 1.405815 0.000000 6.339473 2.845397 5.488552 3.438175 3.946824 2.173660 1.104817 2.797807 2.755158 4.304898 2.186137 4.116706 2.783906 5.093007 4.080654 5.042599 0.000000 7.558178 3.268655 4.365214 2.719783 3.332373 2.177762 1.106968 3.512386 2.699147 3.376152 2.185705 4.600552 4.098624 5.856746 5.465928 6.181207 1.774487 0.000000 6.691260 4.533740 2.702521 1.017943 3.209532 2.213785 2.885686 3.002330 3.338132 2.102569 2.970001 3.040788 4.358234 4.391924 5.394240 5.372776 3.918659 3.107554 0.000000 8.018884 2.739445 2.713888 3.212805 1.020408 3.363864 4.373648 4.353466 2.145985 2.154955 5.688502 5.007441 5.113130 6.196048 6.277538 6.719784 4.762412 4.126884 4.139984 0.000000 5.562145 4.883654 5.843736 3.506664 5.184773 2.858387 2.200274 2.798086 4.310098 4.852471 1.104182 3.359922 3.215235 4.138950 4.022510 4.391430 2.566119 3.112219 3.332072 6.185206 0.000000 6.977002 5.161276 4.846350 2.861606 4.767345 2.905066 2.208122 3.569349 4.303909 4.094746 1.106551 4.010514 4.444245 5.119245 5.468478 5.721372 3.117132 2.542833 2.391383 5.739617 1.791202 0.000000 7.250598 5.206577 6.191571 4.111877 5.542738 3.548045 2.183529 4.111216 4.728292 5.270443 1.104223 4.923777 4.454231 5.857577 5.466066 6.060134 2.507047 2.530803 3.957695 6.463483 1.785537 1.776834 0.000000 4.583101 4.801170 4.036904 2.479109 4.001991 2.793075 3.990484 2.179042 3.837206 3.356405 4.061324 1.094112 3.438791 2.167599 3.924500 3.407819 4.633008 4.712920 2.436231 4.870511 3.723929 3.901936 5.156943 0.000000 4.583219 2.657595 6.208465 4.194866 4.339515 2.752171 2.931762 2.182924 2.988630 4.964485 3.780335 3.437887 1.094271 3.926380 2.166348 3.409490 2.264878 3.802584 4.824053 5.052894 3.498414 4.669348 4.340469 4.346396 0.000000 2.645540 6.303447 6.443371 4.920325 6.122185 4.774542 5.805712 3.460311 5.692866 5.761769 5.685238 2.194302 3.926086 1.093695 3.447544 2.169791 6.112254 6.748732 4.889744 6.897493 4.916515 5.762535 6.661328 2.519482 5.019706 0.000000 2.645876 4.874279 7.979868 5.967261 6.345043 4.748524 5.135585 3.460501 5.157983 6.820301 5.486942 3.924009 2.190835 3.446777 1.093630 2.171313 4.587458 6.147087 6.417200 7.024759 4.747044 6.304715 6.051497 5.017695 2.517545 4.335649 0.000000 C11H11FN2O2 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 0 211.1283031999999 AuxInfo=1/0/N:11,7,12,13,14,15,8,16,9,10,6,1,5,4,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:27FO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s6;s3s4s5;s7;s8;s8;s12;s13;s1s14s15;s7;s7;s4;s5;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8791934 0.3236898 0.3110600 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= 7021 NPrTT= 36415 LenC2= 6492 LenP2D= 22170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.58D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -784.298755893297 -784.037663835297 0.261092058000 -784.527656929832 -0.489993094535 -784.616099904801 -0.088442974969 -784.644026171543 -0.027926266742 -784.651529141201 -0.007502969658 -784.652194111011 -0.000664969810 -784.652216033464 -0.000021922452 -784.652226213000 -0.000010179536 -784.652310677809 -0.000084464809 -784.652310091185 0.000000586624 -784.652311028566 -0.000000937381 -784.652311072194 -0.000000043628 -784.652311100750 -0.000000028556 -784.652311102139 -0.000000001388 -784.652311102248 -0.000000000110 -784.652311102270 -0.000000000021 -784.652311102292 -0.000000000023 -784.652311102 18 7.809708398980e+02 -4.003328175133e+03 1.353261117068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 2.77D+02 6.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 8.10D+01 1.74D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 5.57D-01 6.54D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 2.98D-04 1.31D-03. 62 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 5.84D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 7.54D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.50D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.239 9.087 120.932 4.571 18.383 109.906 293.635 29.860 236.929 21.162 73.694 208.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1571.800S 2017-12-17T09:36:02.000+01:00 -24.28080 -18.77423 -18.76143 -14.06466 -14.05043 -10.05573 -10.03747 -10.00134 -9.99282 -9.94160 -9.93250 -9.93101 -9.93019 -9.92926 -9.92653 -9.90704 -1.10908 -1.00211 -0.97701 -0.91420 -0.84890 -0.80506 -0.74764 -0.70426 -0.69895 -0.66166 -0.61368 -0.59376 -0.58215 -0.57287 -0.54441 -0.50259 -0.48352 -0.47563 -0.46013 -0.44574 -0.43585 -0.42241 -0.40915 -0.40259 -0.40090 -0.39754 -0.38957 -0.38022 -0.37064 -0.35527 -0.35067 -0.34218 -0.33300 -0.32570 -0.32082 -0.31306 -0.26342 -0.25630 -0.25060 -0.24359 -0.23721 -0.22655 -0.07537 -0.06271 -0.05048 -0.00581 0.02848 0.04170 0.05522 0.07407 0.08431 0.08518 0.09345 0.10049 0.12312 0.12575 0.12959 0.13384 0.13966 0.14937 0.15474 0.15688 0.17368 0.18593 0.19086 0.19613 0.19921 0.21863 0.22098 0.23071 0.24153 0.24573 0.26609 0.27648 0.28187 0.28727 0.29466 0.29768 0.31677 0.31968 0.33314 0.33428 0.34427 0.35464 0.35667 0.36583 0.36995 0.38538 0.39157 0.39523 0.41292 0.42094 0.43338 0.44729 0.45158 0.46167 0.47341 0.47698 0.48015 0.50967 0.52370 0.53396 0.54984 0.55881 0.56566 0.59992 0.60126 0.62901 0.63873 0.65976 0.68742 0.69989 0.71845 0.76154 0.77806 0.77857 0.78649 0.80318 0.84494 0.85150 0.85935 0.87559 0.88685 0.89066 0.90359 0.92339 0.93684 0.95831 0.96832 0.97090 0.99991 1.02921 1.04992 1.06722 1.08692 1.09519 1.10684 1.12546 1.16950 1.18405 1.21698 1.25009 1.32205 1.33191 1.42428 1.46772 1.50585 1.62715 1.70290 1.92699 22.26193 22.37062 22.43353 22.51229 22.54797 22.55132 22.61198 22.63756 22.66637 22.67586 22.75736 31.43582 31.50454 41.51824 41.53704 52.98406 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 F O O N N C C C C C C C C C C C H H H H H H H H H H H -0.202968 -0.212235 -0.224562 -0.451219 -0.396970 0.085046 -0.381907 0.445345 0.167694 0.157877 -0.700597 -0.375568 -0.318344 -0.368377 -0.390106 0.322093 0.231125 0.224418 0.329383 0.352469 0.241046 0.200553 0.234597 0.252005 0.262156 0.258583 0.258466 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 F O O N N C C C C C C C C C C C -0.202968 -0.212235 -0.224562 -0.121837 -0.044501 0.085046 0.073636 0.445345 0.167694 0.157877 -0.024402 -0.123564 -0.056188 -0.109793 -0.131640 0.322093 0.00000 -2.28846102e-02 7.97055269e-01 -7.76344518e-01 1.65239211e+02 9.08736083e+00 1.20932174e+02 4.57051643e+00 1.83829067e+01 1.09906334e+02 -10.9827 -2.3749 -0.0008 -0.0006 0.0003 7.3910 38.9993 52.3818 70.1549 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7335 52.3669 70.1427 98.2040 139.9383 160.5804 165.9245 186.9768 237.4547 284.1151 317.0251 321.5115 357.0215 398.4060 405.4187 413.5620 480.3271 499.5581 522.6781 580.5497 606.0619 617.8626 628.4247 641.6033 680.6977 710.0339 723.1210 741.7459 779.6331 797.7288 819.4871 834.5332 901.3838 941.7270 959.5855 961.6254 976.9479 1005.8339 1017.1740 1077.5350 1093.4793 1106.2435 1143.8277 1159.2529 1198.6629 1207.0121 1209.5904 1284.5086 1296.4246 1304.7230 1313.6873 1333.7835 1358.8212 1375.2639 1398.2288 1403.5874 1463.3360 1478.7513 1484.5624 1492.3077 1600.5833 1610.8516 1680.3997 1723.9585 2982.1958 3001.5682 3055.7004 3077.8085 3091.7338 3153.6752 3156.3765 3176.9772 3180.2769 3585.9232 3605.3493 4.0376 7.8915 4.4933 3.3479 4.0274 4.7450 5.5276 2.0325 2.0267 6.7626 4.7493 3.9100 5.3504 5.0301 5.9803 3.1386 1.3445 2.5435 3.3383 4.7339 9.4566 4.1303 6.5632 1.3909 4.0218 3.5918 5.5258 4.4805 1.5053 4.6776 1.2568 1.6307 2.7078 1.4757 2.3062 1.5640 2.7305 2.8649 2.1660 3.1180 2.0307 1.4602 2.4871 1.5591 2.5848 2.5986 3.1874 1.4033 1.2630 2.8911 1.8813 1.7797 1.7200 7.2095 1.2423 3.4065 1.0748 1.0520 1.0463 2.5372 7.7773 6.3963 8.7017 9.4577 1.0375 1.0623 1.0985 1.0989 1.1005 1.0883 1.0889 1.0961 1.0971 1.0803 1.0796 0.0036 0.0128 0.0130 0.0190 0.0465 0.0721 0.0897 0.0419 0.0673 0.3216 0.2812 0.2381 0.4018 0.4704 0.5791 0.3163 0.1828 0.3740 0.5373 0.9400 2.0465 0.9290 1.5271 0.3373 1.0980 1.0669 1.7024 1.4524 0.5391 1.7538 0.4973 0.6691 1.2963 0.7711 1.2512 0.8521 1.5355 1.7077 1.3204 2.1330 1.4306 1.0529 1.9172 1.2344 2.1881 2.2305 2.7476 1.3642 1.2507 2.8997 1.9129 1.8654 1.8712 8.0339 1.4310 3.9540 1.3560 1.3553 1.3586 3.3290 11.7391 9.7789 14.4771 16.5611 5.4365 5.6387 6.0431 6.1335 6.1976 6.3775 6.3917 6.5185 6.5379 8.1842 8.2682 0.1067 0.1133 0.6048 0.6744 0.2703 3.0096 1.2375 1.3277 1.9798 4.0301 0.9330 2.0999 1.7864 2.4000 12.4155 2.4428 72.9157 49.9248 19.2968 11.3510 12.6461 12.4767 1.8838 140.9563 6.1686 4.1269 37.7963 23.2594 35.6655 9.7103 0.9120 70.4384 17.0592 4.0597 4.8373 2.4119 23.6396 12.4546 6.0573 11.8119 2.9875 7.4256 7.9451 58.0781 18.6819 18.4727 87.1323 33.8953 3.6055 194.2444 17.4030 45.2503 9.8663 6.5266 14.7222 4.5835 12.0423 10.7520 8.7456 108.5793 9.8177 23.4053 483.5748 451.5842 25.1104 19.3243 3.0579 37.7141 36.7994 3.3564 2.9083 3.2627 2.0400 77.8198 34.9076 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.07 -0.05 -0.04 0.07 -0.01 -0.06 0.03 0.05 0.00 -0.05 0.03 -0.05 0.06 0.02 0.01 -0.04 0.01 0.06 -0.05 -0.05 0.00 -0.04 0.03 -0.03 0.03 0.00 -0.04 0.01 0.04 0.06 -0.13 -0.07 0.05 0.09 -0.15 -0.04 -0.15 0.19 0.06 0.13 -0.18 -0.03 -0.11 0.17 0.02 0.03 -0.02 0.09 -0.04 -0.08 0.07 0.00 -0.06 0.00 -0.07 0.03 -0.08 0.11 0.02 0.05 -0.18 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