Gaussian 09 GINC-KIMIK2031 CBGUSER 000269597 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 387.2142031999997 0 1 AuxInfo=1/0/N:22,23,20,21,26,27,24,25,13,12,18,16,15,29,28,19,17,14,1,9,8,11,10,3,2,6,7,4,5/E:(1,2)(3,4)(5,6)(7,8)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:42FO1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s9;s2s8s9;s12;s13;s3s8;s9;s1s17s18;s15;s15;s16;s16;s20;s21;s22;s23;s10s24s25;s11s26s27;s12;s12;s13;s13;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20036.inp" -scrdir="/scratch/" chk=000269597.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 000269597 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 19 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 19 14 17 10 10 11 11 12 14 17 13 14 18 28 29 15 30 31 16 32 33 20 21 22 23 19 19 34 24 35 25 36 26 37 27 38 28 39 28 40 29 41 29 42 1.3312 1.2175 1.2069 1.2204 1.22 1.2197 1.2186 1.4958 1.4173 1.4475 1.4905 1.435 1.4012 1.4806 1.483 1.5106 1.1197 1.1176 1.5111 1.1245 1.1139 1.4034 1.4032 1.4027 1.4035 1.4684 1.3566 1.0986 1.3942 1.0936 1.3943 1.0958 1.3954 1.0898 1.3943 1.0962 1.4036 1.0957 1.4035 1.096 1.4026 1.0965 1.4034 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 14 13 13 14 4 4 5 6 6 7 8 8 8 15 15 30 9 9 9 16 16 32 2 2 8 12 12 20 13 13 22 3 3 8 9 9 19 1 1 17 15 15 24 15 15 25 16 16 26 16 16 27 20 20 28 21 21 28 22 22 29 23 23 29 10 10 24 11 11 26 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 17 17 14 18 18 5 28 28 7 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 9 9 20 21 21 22 23 23 8 19 19 19 34 34 17 18 18 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 28 40 40 29 41 41 29 42 42 24 25 25 26 27 27 116.7675 118.1117 125.0139 117.8869 119.8333 121.9974 124.8526 117.5352 117.6122 125.1665 117.3353 117.4982 110.3036 108.1593 109.0799 110.9415 111.3414 106.8962 111.087 108.3411 109.2215 109.8919 112.1034 106.0066 123.424 120.3958 116.1593 119.8136 119.7379 120.4484 120.1593 119.4287 120.4097 119.3226 128.3298 112.3466 119.2658 117.5251 123.2057 114.7596 120.2397 125.0002 119.9875 119.9245 120.0859 120.0193 119.8446 120.1329 119.9582 120.6354 119.4056 120.0779 119.8213 120.1008 119.1123 121.0553 119.8324 119.0807 121.0066 119.9127 119.1676 121.0125 119.8199 119.0629 121.0491 119.888 119.2894 119.3689 121.3415 119.264 119.4126 121.3233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 17 17 17 12 12 17 17 12 12 14 14 14 14 14 18 18 18 13 13 18 18 13 13 14 14 4 4 5 5 6 6 7 7 8 8 30 30 31 31 9 9 32 32 33 33 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 3 3 8 8 9 9 34 34 15 15 35 35 15 15 36 36 16 16 37 37 16 16 38 38 20 20 39 39 21 21 40 40 22 22 41 41 23 23 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 13 13 14 14 14 14 18 18 18 18 28 28 28 28 29 29 29 29 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 15 30 31 15 30 31 2 9 2 9 3 19 3 19 16 32 33 16 32 33 2 8 2 8 19 34 19 34 24 25 24 25 26 27 26 27 20 21 20 21 20 21 22 23 22 23 22 23 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 1 18 1 18 1 17 1 17 28 39 28 39 28 40 28 40 29 41 29 41 29 42 29 42 10 25 10 25 10 24 10 24 11 27 11 27 11 26 11 26 -88.6055 149.8996 33.9804 87.8243 -33.6705 -149.5898 -0.8981 -179.2365 -177.0529 4.6087 2.1347 -178.2051 178.2423 -2.0975 92.2242 -28.574 -143.6135 -81.7945 157.4073 42.3678 2.1751 -179.4327 176.0565 -5.5513 177.8959 -2.7436 4.1306 -176.5089 -0.1472 179.7147 179.8318 -0.3063 -0.6619 179.4558 179.2507 -0.6315 94.2859 -85.6762 -145.886 34.1519 -26.9633 153.0746 106.9586 -73.5996 -133.1616 46.2802 -15.5512 163.8906 178.9121 -1.6288 -1.126 178.3331 -178.9864 1.6749 1.0517 -178.287 179.2273 -0.4512 -0.209 -179.8874 -179.3211 0.6123 0.1192 -179.9473 -0.2622 179.9915 -179.8845 0.3692 178.846 -1.4207 -0.4762 179.2571 0.3983 -179.5981 -179.0598 0.9437 -0.2518 179.7812 179.0849 -0.882 0.1185 -179.8862 179.8009 -0.2038 0.0584 179.9523 -179.8748 0.019 -179.7375 0.4034 0.259 -179.6001 179.6641 -0.4769 -0.3686 179.4904 -179.8192 0.0608 0.1855 -179.9346 179.7303 -0.1494 -0.1648 179.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 20100 NPrTT= 105759 LenC2= 16097 LenP2D= 49592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.48D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00451 0.00569 0.00594 0.00624 0.00762 0.00967 0.01064 0.01237 0.01400 0.01474 0.01493 0.01637 0.01644 0.01871 0.01915 0.01960 0.02029 0.02063 0.02075 0.02080 0.02098 0.02102 0.02103 0.02105 0.02110 0.02116 0.02120 0.02123 0.02150 0.02217 0.04107 0.04434 0.05072 0.06095 0.06367 0.06675 0.09657 0.09778 0.09833 0.10054 0.13209 0.13266 0.15619 0.15744 0.15938 0.15995 0.16000 0.16000 0.16006 0.16020 0.16102 0.19227 0.21146 0.21995 0.22048 0.22310 0.22964 0.22990 0.23311 0.23577 0.24090 0.24420 0.24849 0.24868 0.24962 0.24999 0.25000 0.25001 0.25007 0.25063 0.25146 0.25428 0.25556 0.27165 0.29424 0.31033 0.31193 0.31313 0.31549 0.31879 0.32135 0.32405 0.32996 0.33463 0.33894 0.34063 0.34081 0.34112 0.34145 0.34199 0.34216 0.34278 0.34489 0.34568 0.34837 0.37480 0.39509 0.41220 0.41372 0.41865 0.41949 0.43649 0.43985 0.44671 0.45078 0.45086 0.45188 0.45691 0.45773 0.46533 0.47045 0.52283 0.55756 0.71269 0.94186 0.95329 0.95511 0.95897 0.99848 RFO step: Lambda=-8.10875240D-09. 1 2 3 0.00149900 0.00000127 0.00000000 0.00000081 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.63021 2.39073 2.38216 2.44037 2.43934 2.43889 2.43736 2.83052 2.66780 2.72057 2.81814 2.67859 2.62975 2.80847 2.81148 2.88197 2.08209 2.08083 2.87889 2.08604 2.08660 2.68238 2.68369 2.67737 2.68389 2.76433 2.58381 2.06454 2.66188 2.06906 2.66144 2.06947 2.66449 2.07171 2.65855 2.07032 2.66785 2.06555 2.66832 2.06553 2.66413 2.06547 2.66974 2.06569 2.03650 2.03893 2.20763 2.05870 2.09547 2.12884 2.16542 2.05854 2.05922 2.16973 2.05644 2.05701 1.96399 1.84897 1.86140 1.93150 1.93375 1.92125 1.97150 1.84112 1.88909 1.92860 1.93538 1.89432 2.14385 2.12830 2.01104 2.09879 2.09739 2.08697 2.10223 2.09578 2.08509 2.12115 2.19725 1.96478 2.11370 2.04826 2.12120 2.04767 2.09560 2.13988 2.10488 2.08148 2.09678 2.10395 2.08189 2.09733 2.10787 2.09196 2.08333 2.10472 2.08818 2.09021 2.06887 2.12941 2.08490 2.06960 2.12733 2.08624 2.06660 2.13105 2.08554 2.06970 2.12814 2.08533 2.07483 2.07625 2.13210 2.07403 2.07676 2.13238 -1.53371 2.63671 0.59008 1.59171 -0.52105 -2.56768 0.00940 -3.13038 -3.11424 0.02916 0.00169 -3.13861 3.12531 -0.01499 1.85621 -0.25217 -2.27705 -1.26564 2.90916 0.88429 -0.01240 3.12740 3.10905 -0.03433 -3.13456 0.01476 0.02759 -3.10628 -0.00296 -3.14152 3.13910 0.00054 -0.00152 -3.13921 3.13937 0.00168 1.64384 -1.50753 -2.57450 0.55732 -0.43830 2.69352 2.08578 -1.06975 -2.13957 0.98809 -0.03826 3.08940 3.13361 -0.01672 0.00173 3.13459 -3.13531 0.01279 -0.00343 -3.13852 3.12941 -0.00568 0.00167 -3.13342 -3.13196 -0.00326 -0.00417 3.12454 -0.00114 -3.13494 3.13910 0.00530 3.13753 -0.01206 -0.01211 3.12148 0.00075 -3.13637 -3.13203 0.01403 0.00256 3.14014 3.13759 -0.00802 0.00220 -3.14067 3.13733 -0.00555 0.00269 3.13786 -3.12600 0.00917 -3.14010 -0.00164 -0.00286 3.13560 3.13845 -0.00001 0.00077 -3.13768 -3.14132 -0.00376 0.00153 3.13909 3.13888 0.00133 0.00355 -3.13401 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00033 0.00022 0.00029 0.00025 0.00031 0.00006 0.00012 0.00004 0.00010 -0.00005 0.00000 -0.00002 0.00002 0.00002 0.00007 -0.00004 0.00001 -0.00006 -0.00020 0.00001 -0.00014 -0.00001 0.00000 -0.00005 -0.00005 0.00006 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00008 -0.00006 -0.00001 0.00000 -0.00005 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00017 0.00016 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00002 0.00004 0.00001 0.00004 -0.00010 0.00010 -0.00002 -0.00001 -0.00003 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00004 0.00003 0.00006 0.00006 0.00008 0.00002 0.00005 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00067 0.00073 0.00076 0.00059 0.00065 0.00069 -0.00009 -0.00004 -0.00002 0.00004 0.00002 0.00013 -0.00005 0.00006 -0.00013 -0.00013 -0.00014 -0.00014 0.00000 -0.00005 -0.00002 -0.00007 -0.00025 -0.00022 -0.00033 -0.00029 -0.00027 -0.00024 0.00174 0.00172 0.00163 0.00161 0.00158 0.00156 0.00006 0.00012 0.00003 0.00009 -0.00005 0.00001 -0.00002 0.00004 -0.00015 -0.00014 -0.00013 -0.00012 0.00010 -0.00002 0.00008 -0.00004 -0.00010 -0.00004 -0.00006 0.00000 0.00010 0.00003 -0.00002 -0.00008 -0.00002 0.00000 -0.00008 -0.00006 -0.00001 0.00000 -0.00006 -0.00005 0.00008 0.00002 0.00007 0.00001 0.00001 -0.00001 0.00014 0.00012 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00003 0.00003 0.00008 -0.00001 -0.00007 0.00000 -0.00005 2.63023 2.39073 2.38217 2.44036 2.43933 2.43888 2.43735 2.83053 2.66779 2.72058 2.81808 2.67858 2.62976 2.80845 2.81143 2.88197 2.08208 2.08083 2.87889 2.08604 2.08661 2.68240 2.68369 2.67738 2.68388 2.76432 2.58381 2.06454 2.66187 2.06906 2.66144 2.06947 2.66448 2.07170 2.65856 2.07033 2.66786 2.06556 2.66832 2.06554 2.66413 2.06546 2.66976 2.06570 2.03653 2.03889 2.20763 2.05870 2.09546 2.12885 2.16546 2.05852 2.05921 2.16977 2.05643 2.05699 1.96395 1.84893 1.86141 1.93152 1.93379 1.92125 1.97154 1.84102 1.88919 1.92858 1.93537 1.89429 2.14390 2.12826 2.01103 2.09880 2.09738 2.08697 2.10219 2.09580 2.08511 2.12113 2.19728 1.96477 2.11369 2.04827 2.12120 2.04768 2.09559 2.13989 2.10487 2.08149 2.09679 2.10395 2.08190 2.09732 2.10787 2.09193 2.08337 2.10471 2.08825 2.09016 2.06888 2.12941 2.08489 2.06961 2.12733 2.08624 2.06660 2.13107 2.08552 2.06970 2.12812 2.08535 2.07483 2.07626 2.13209 2.07399 2.07680 2.13238 -1.53371 2.63674 0.59012 1.59174 -0.52100 -2.56762 0.00949 -3.13036 -3.11419 0.02915 0.00169 -3.13865 3.12534 -0.01500 1.85688 -0.25145 -2.27629 -1.26504 2.90982 0.88497 -0.01250 3.12737 3.10903 -0.03429 -3.13453 0.01489 0.02754 -3.10622 -0.00309 3.14153 3.13896 0.00040 -0.00152 -3.13926 3.13935 0.00160 1.64358 -1.50775 -2.57482 0.55703 -0.43857 2.69328 2.08752 -1.06803 -2.13793 0.98970 -0.03668 3.09096 3.13367 -0.01660 0.00176 3.13468 -3.13536 0.01279 -0.00344 -3.13848 3.12926 -0.00582 0.00154 -3.13355 -3.13186 -0.00328 -0.00408 3.12449 -0.00124 -3.13498 3.13903 0.00530 3.13763 -0.01203 -0.01213 3.12140 0.00074 -3.13637 -3.13211 0.01397 0.00255 3.14014 3.13753 -0.00807 0.00228 -3.14066 3.13739 -0.00554 0.00270 3.13785 -3.12586 0.00929 -3.14011 -0.00165 -0.00289 3.13557 3.13847 0.00001 0.00078 -3.13768 -3.14135 -0.00373 0.00155 3.13917 3.13887 0.00126 0.00355 -3.13406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.008413 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930972e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 16 16 17 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 19 14 17 10 10 11 11 12 14 17 13 14 18 28 29 15 30 31 16 32 33 20 21 22 23 19 19 34 24 35 25 36 26 37 27 38 28 39 28 40 29 41 29 42 1.3918 1.2651 1.2606 1.2914 1.2908 1.2906 1.2898 1.4978 1.4117 1.4397 1.4913 1.4174 1.3916 1.4862 1.4878 1.5251 1.1018 1.1011 1.5234 1.1039 1.1042 1.4195 1.4201 1.4168 1.4203 1.4628 1.3673 1.0925 1.4086 1.0949 1.4084 1.0951 1.41 1.0963 1.4068 1.0956 1.4118 1.093 1.412 1.093 1.4098 1.093 1.4128 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 14 13 13 14 4 4 5 6 6 7 8 8 8 15 15 30 9 9 9 16 16 32 2 2 8 12 12 20 13 13 22 3 3 8 9 9 19 1 1 17 15 15 24 15 15 25 16 16 26 16 16 27 20 20 28 21 21 28 22 22 29 23 23 29 10 10 24 11 11 26 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 14 17 17 14 18 18 5 28 28 7 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 9 9 20 21 21 22 23 23 8 19 19 19 34 34 17 18 18 24 35 35 25 36 36 26 37 37 27 38 38 28 39 39 28 40 40 29 41 41 29 42 42 24 25 25 26 27 27 116.6826 116.8223 126.4876 117.9549 120.0616 121.9734 124.0695 117.9457 117.9848 124.3165 117.8255 117.8579 112.5285 105.9384 106.6503 110.6667 110.7955 110.0792 112.9585 105.4883 108.2366 110.5008 110.8892 108.5363 122.8334 121.9427 115.2239 120.2519 120.1714 119.5744 120.449 120.0791 119.4671 121.533 125.8934 112.5735 121.1063 117.3566 121.5356 117.3229 120.0693 122.6063 120.6009 119.2603 120.1369 120.5473 119.2832 120.1684 120.7722 119.8605 119.3663 120.5915 119.6441 119.7604 118.5373 122.0064 119.4559 118.5796 121.8871 119.5329 118.4072 122.1 119.4927 118.5849 121.9335 119.4806 118.8793 118.9603 122.1602 118.8332 118.9899 122.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 17 17 17 12 12 17 17 12 12 14 14 14 14 14 18 18 18 13 13 18 18 13 13 14 14 4 4 5 5 6 6 7 7 8 8 30 30 31 31 9 9 32 32 33 33 12 12 21 21 12 12 20 20 13 13 23 23 13 13 22 22 3 3 8 8 9 9 34 34 15 15 35 35 15 15 36 36 16 16 37 37 16 16 38 38 20 20 39 39 21 21 40 40 22 22 41 41 23 23 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 13 13 14 14 14 14 18 18 18 18 28 28 28 28 29 29 29 29 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 15 30 31 15 30 31 2 9 2 9 3 19 3 19 16 32 33 16 32 33 2 8 2 8 19 34 19 34 24 25 24 25 26 27 26 27 20 21 20 21 20 21 22 23 22 23 22 23 24 35 24 35 25 36 25 36 26 37 26 37 27 38 27 38 1 18 1 18 1 17 1 17 28 39 28 39 28 40 28 40 29 41 29 41 29 42 29 42 10 25 10 25 10 24 10 24 11 27 11 27 11 26 11 -87.8752 151.0723 33.8091 91.1983 -29.8542 -147.1174 0.5388 -179.3578 -178.4327 1.6706 0.0968 -179.8293 179.0671 -0.859 106.3532 -14.4485 -130.4653 -72.5156 166.6827 50.6659 -0.7106 179.187 178.1353 -1.9671 -179.5969 0.8455 1.581 -177.9766 -0.1696 180.004 179.8572 0.0309 -0.0868 -179.8632 179.8725 0.0961 94.185 -86.3753 -147.5077 31.932 -25.1126 154.3271 119.5064 -61.292 -122.5881 56.6136 -2.192 177.0097 179.5424 -0.9579 0.0993 179.599 -179.6399 0.7328 -0.1963 -179.8237 179.3021 -0.3253 0.0956 -179.5318 -179.4483 -0.1867 -0.2389 179.0227 -0.0651 -179.6185 179.8571 0.3037 179.7672 -0.6913 -0.6938 178.8477 0.0431 -179.7008 -179.4522 0.8039 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.2142031999997 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0.15155 0.12211 1.17436 0.81401 0.75419 0.56299 0.80848 0.91929 0.89712 0.19982 0.07020 0.17505 1.17437 0.81402 0.75497 0.55824 0.87929 0.91335 0.83114 0.18357 0.05914 0.19398 1.17437 0.81400 0.75441 0.56777 0.84685 0.96959 0.80707 0.11888 0.16371 0.15363 1.17437 0.81396 0.76886 0.36378 0.86677 0.80548 0.91359 0.09998 -0.06528 -0.08607 1.17438 0.81395 0.76914 0.36676 0.88924 0.82631 0.86930 -0.02691 -0.09139 0.06432 0.50004 0.23526 0.50173 0.23778 0.49600 0.22808 0.50870 0.24510 0.50356 0.22151 0.51223 0.21267 0.50943 0.20227 0.51740 0.23534 0.50916 0.20483 0.50664 0.20911 0.50613 0.20804 0.50573 0.20752 0.50528 0.20610 -3.3681 -7.9947 3.6106 9.3966 -178.7666 -197.0747 -170.6586 13.3539 3.8532 0.9430 3.4000 -14.9080 11.5080 13.3539 3.8532 0.9430 4.4376 -159.8372 1.5193 -65.0028 -193.0152 51.6608 1.9109 14.9514 60.4386 -30.6919 -10589.5845 -6776.4257 -1404.3391 222.3032 -232.7134 -30.7679 -13.9037 -152.5530 2.7241 -3335.1691 -1959.5650 -1308.9555 211.6291 -3.2607 20.7589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.2142031999997 AuxInfo=1/0/N:22,23,20,21,26,27,24,25,13,12,18,16,15,29,28,19,17,14,1,9,8,11,10,3,2,6,7,4,5/E:(1,2)(3,4)(5,6)(7,8)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:42FO1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s9;s2s8s9;s12;s13;s3s8;s9;s1s17s18;s15;s15;s16;s16;s20;s21;s22;s23;s10s24s25;s11s26s27;s12;s12;s13;s13;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505564 0.000000 2.848888 4.709346 0.000000 9.746720 7.173333 7.992610 0.000000 9.112286 7.856659 7.262898 2.280712 0.000000 8.916739 8.445274 10.427209 10.944969 11.583756 0.000000 8.917122 7.731106 9.851584 8.942587 9.727976 2.281693 0.000000 3.691807 2.351654 2.357959 7.243342 7.214757 9.195846 8.546172 0.000000 3.672803 2.346737 4.134586 8.466984 8.732927 7.337452 7.125675 2.389078 0.000000 8.843578 6.876494 6.988904 1.291388 1.290845 10.969165 9.094802 6.545283 7.976467 0.000000 8.341739 7.445940 9.565405 9.673468 10.377576 1.290604 1.289793 8.248210 6.550994 9.723002 0.000000 4.936814 2.783958 2.787171 6.522312 6.523323 10.314037 9.418183 1.497847 3.754327 5.816913 9.274002 0.000000 4.887124 2.796549 5.625837 9.097505 9.645617 6.520061 6.519814 3.757527 1.491296 8.788331 5.816792 4.969882 0.000000 4.240717 1.265117 3.676379 7.496548 7.831698 8.258574 7.700295 1.411740 1.417446 7.007224 7.325191 2.477023 2.492980 0.000000 5.646432 3.397617 3.460480 5.027792 5.028877 10.165251 8.969622 2.513929 4.525533 4.291869 9.031064 1.525072 5.644471 3.289532 0.000000 5.404212 3.710435 6.379342 8.891742 9.502242 5.026704 5.027563 4.654295 2.513406 8.672196 4.293410 5.847198 1.523441 3.476625 6.189665 0.000000 2.438474 3.695193 1.260583 7.940240 7.523744 9.390967 8.903695 1.439665 2.874820 7.076083 8.541740 2.502444 4.366107 2.546137 3.342661 5.154593 0.000000 2.390349 3.612822 3.654807 9.069309 9.009598 7.468968 7.453711 2.757974 1.391604 8.426513 6.807092 4.255764 2.497935 2.456567 5.036981 3.185310 2.482919 0.000000 1.391846 4.113868 2.427162 8.850764 8.483630 8.485068 8.310768 2.414395 2.402511 8.044590 7.780740 3.793283 3.761981 2.848925 4.581183 4.436747 1.462819 1.367292 0.000000 6.708169 3.306713 4.802153 4.182690 4.806003 9.869294 8.480472 3.403578 4.916577 3.781466 8.666319 2.553809 5.732537 3.660076 1.419457 6.114662 4.480678 5.702667 5.536985 0.000000 5.665264 4.686475 3.325953 4.806568 4.184817 10.623540 9.363687 3.334389 5.391256 3.782453 9.501175 2.553372 6.624512 4.347386 1.420149 7.031517 3.622581 5.597143 4.876708 2.453880 0.000000 5.905230 5.084014 7.372967 10.087900 10.645658 4.180862 4.802859 5.874572 3.605498 9.875478 3.781370 7.158420 2.552618 4.767857 7.531530 1.416805 6.166112 3.903899 5.196497 7.501732 8.287632 0.000000 5.907627 3.664661 6.468324 7.681969 8.419195 4.805231 4.182852 4.704648 3.116091 7.560134 3.783367 5.679555 2.550847 3.627779 5.670797 1.420251 5.334570 3.873477 4.885956 5.376455 6.454092 2.450340 0.000000 7.630397 4.538496 5.760103 2.774845 3.652320 10.044441 8.400721 4.641725 6.023842 2.495690 8.790762 3.852018 6.759086 4.890045 2.456561 6.886572 5.553483 6.743435 6.557983 1.408606 2.837525 8.221408 5.919038 0.000000 6.723456 5.629913 4.591745 3.653436 2.777236 10.789646 9.295727 4.589794 6.418464 2.496942 9.618566 3.851220 7.534296 5.426163 2.456303 7.716180 4.881130 6.652226 6.005299 2.836615 1.408371 8.947553 6.917535 2.471649 0.000000 6.791047 6.129256 8.311801 10.232623 10.826897 2.771671 3.649259 6.912071 4.797280 10.101419 2.494800 8.144170 3.852764 5.865838 8.307823 2.457543 7.161238 5.010876 6.198292 8.171052 8.955442 1.409985 2.836956 8.690403 9.434973 0.000000 6.788421 5.001128 7.509342 7.846692 8.624288 3.653876 2.776809 5.936652 4.433640 7.829193 2.499344 6.864964 3.847844 4.971350 6.648187 2.455610 6.448214 4.982304 5.933350 6.255266 7.272429 2.833268 1.406846 6.531466 7.516090 2.470774 0.000000 7.614596 5.544130 5.648115 2.382277 2.382310 10.499645 8.817059 5.100997 6.671221 1.486177 9.265543 4.330744 7.572475 5.627673 2.805693 7.632007 5.694230 7.142922 6.737338 2.424316 2.424861 8.899936 6.657102 1.411768 1.412016 9.295924 7.154726 0.000000 7.169870 6.068249 8.348976 9.184649 9.872676 2.381526 2.381253 6.912457 5.104467 9.145904 1.487769 7.991706 4.329034 5.922324 7.898603 2.805642 7.259531 5.442044 6.496108 7.606039 8.481414 2.422171 2.424260 7.921323 8.769165 1.409797 1.412764 8.490944 0.000000 4.886312 3.773244 2.355094 7.120290 6.836135 11.183723 10.352099 2.088988 4.440044 6.287956 10.180028 1.101796 5.757682 3.313435 2.173907 6.710201 2.532711 4.686587 3.953167 3.407414 2.706754 7.958422 6.641005 4.585439 4.087722 8.980688 7.822623 4.828520 8.896004 0.000000 5.702118 2.406697 3.754256 6.828169 7.132933 10.566126 9.687537 2.097901 3.921945 6.290656 9.522403 1.101129 4.914082 2.545960 2.175028 5.918450 3.332603 4.687999 4.468345 2.683320 3.429407 7.265219 5.802019 4.073466 4.602664 8.314140 7.056416 4.831180 8.198249 1.805404 0.000000 5.714499 2.260247 6.008849 8.861907 9.620400 7.062506 6.878144 3.871573 2.078881 8.658535 6.282206 4.827718 1.103886 2.474847 5.499989 2.171951 4.783154 3.352917 4.473080 5.396924 6.646835 3.290577 2.838163 6.459182 7.540894 4.497683 4.172226 7.436917 4.822037 5.695579 4.542609 0.000000 4.975300 3.647823 6.066510 10.182377 10.667121 6.815540 7.151808 4.403001 2.115136 9.839317 6.296862 5.676854 1.104182 3.260107 6.522288 2.177078 4.824901 2.714787 4.022575 6.716859 7.480229 2.642321 3.466748 7.801277 8.470677 4.049976 4.631397 8.592882 4.835325 6.342998 5.592548 1.792418 0.000000 2.650252 4.471647 4.569639 9.895462 9.838738 6.931909 7.229229 3.849577 2.127770 9.282457 6.435691 5.347102 2.660091 3.422163 6.087798 3.077218 3.480846 1.092507 2.150729 6.694244 6.601055 3.387828 4.001147 7.674896 7.591505 4.464467 4.945385 8.060717 5.115500 5.765244 5.750042 3.693846 2.568930 0.000000 7.000573 2.673284 5.290068 4.847952 5.780141 9.706814 8.399477 3.481006 4.664590 4.667750 8.518997 2.747001 5.271709 3.375824 2.175534 5.744853 4.773694 5.666960 5.717900 1.094901 3.442290 7.157350 5.079201 2.175233 3.931426 7.894064 6.053075 3.422712 7.394621 3.723036 2.458704 4.754106 6.241627 6.630280 0.000000 5.119726 5.164032 2.602052 5.781349 4.851012 11.028881 9.924264 3.362143 5.517178 4.669298 9.973284 2.746455 6.878904 4.598653 2.176583 7.373191 3.240928 5.480463 4.533977 3.442543 1.095116 8.557308 6.956136 3.932570 2.175538 9.281009 7.811858 3.423571 8.924490 2.506015 3.756315 7.018223 7.626445 6.465822 4.340551 0.000000 5.906702 5.519588 7.610631 11.028758 11.521384 4.836684 5.772626 6.208670 3.838918 10.764286 4.661348 7.559853 2.758618 5.125875 8.117227 2.180805 6.401622 3.982645 5.307578 8.198619 8.895563 1.096303 3.444799 9.030351 9.670275 2.169332 3.929559 9.714640 3.416947 8.275809 7.631770 3.545744 2.384395 3.284352 7.820936 9.071526 0.000000 5.914419 2.895611 5.976953 6.765456 7.580118 5.777405 4.843845 4.070883 2.980481 6.652145 4.666567 4.841335 2.750151 3.043528 4.720657 2.180960 4.901130 3.930306 4.757429 4.315475 5.583773 3.442048 1.095567 4.874279 6.032002 3.932431 2.170161 5.697834 3.420824 5.860209 4.926622 2.757277 3.819553 4.340629 3.999732 6.183588 4.348832 0.000000 8.533162 4.967484 6.792304 2.426844 3.971422 10.043645 8.273898 5.484929 6.610564 2.689866 8.764815 4.745170 7.147050 5.516346 3.458846 7.163039 6.493299 7.452069 7.413471 2.193399 3.930140 8.478052 6.087979 1.093043 3.450329 8.853959 6.577364 2.169217 7.987307 5.546476 4.793888 6.744764 8.216895 8.333993 2.537760 5.025248 9.340724 5.044236 0.000000 7.068433 6.642391 4.991536 3.975023 2.432055 11.316218 9.808044 5.406509 7.230888 2.693160 10.173875 4.743328 8.395363 6.333330 3.458063 8.515991 5.463077 7.305131 6.539249 3.929266 2.191938 9.679989 7.714461 3.450836 1.093034 10.100429 8.215084 2.170265 9.411511 4.815478 5.570118 8.486585 9.305147 8.197082 5.024139 2.536186 10.401615 6.896672 4.333863 0.000000 7.415460 7.163680 9.171292 11.240829 11.796174 2.423100 3.968738 7.883388 5.711888 11.109929 2.688525 9.161592 4.746192 6.860657 9.359629 3.459530 8.037040 5.788934 6.967637 9.255827 9.969971 2.195585 3.929550 9.764606 10.446866 1.092998 3.449853 10.335864 2.167807 9.963113 9.342952 5.421220 4.756292 5.094856 8.984841 10.250846 2.528598 5.025022 9.924282 11.073743 0.000000 7.415089 5.413842 7.868088 7.122679 8.003868 3.975298 2.431195 6.340674 5.173063 7.212206 2.694575 7.092276 4.740044 5.485517 6.641471 3.457731 6.901016 5.748405 6.554150 6.101291 7.179961 3.925987 2.191110 6.143209 7.220952 3.449391 1.093117 6.715143 2.170441 8.073636 7.308633 4.943911 5.610905 5.824560 5.976025 7.816550 5.022246 2.528967 6.074245 7.882119 4.332702 0.000000 0.1731093 0.0936045 0.0697527 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= 295 295 295 296 296 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 105759 LenC2= 15735 LenP2D= 48313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.65D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1461.25834094713 -1460.32830880765 0.930032139480 -1455.71468478730 4.613624020351 -1461.49136861219 -5.776683824885 -1461.89809164192 -0.406723029727 -1461.92244839569 -0.024356753777 -1461.95989118471 -0.037442789015 -1461.96433805192 -0.004446867217 -1461.96907698792 -0.004738935992 -1461.96960199527 -0.000525007359 -1461.96964412328 -0.000042128004 -1461.96964784477 -0.000003721494 -1461.96965051901 -0.000002674242 -1461.96962836963 0.000022149380 -1461.96962186265 0.000006506988 -1461.96963050192 -0.000008639269 -1461.96962860793 0.000001893984 -1461.96963557803 -0.000006970095 -1461.96963641223 -0.000000834202 -1461.96963642769 -0.000000015461 -1461.96963642862 -0.000000000926 -1461.96963642870 -0.000000000081 -1461.96963642884 -0.000000000139 -1461.96963642878 0.000000000060 -1461.96963643 24 1.457198447579e+03 -8.695106361256e+03 3.138156115939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32510358e+00 -3.14536012e+00 1.42051911e+00 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 9 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000964834 -0.023773157 -0.049302337 -0.000416053 0.032127981 0.058976276 0.066302262 -0.016555783 -0.038980431 -0.031027473 0.070980460 0.057036897 0.053253977 0.008057086 -0.079809223 -0.074491385 -0.005906483 -0.061025830 0.042614576 0.080696230 0.032991653 -0.013421999 -0.003708388 0.002482809 0.004594949 -0.004210705 -0.004180765 -0.018078468 -0.064140738 0.018642831 0.025653498 -0.061309597 0.022739356 0.006152755 -0.012791062 0.007397401 0.000001162 -0.006632350 0.015400520 -0.003430074 -0.032369632 -0.050445472 -0.000849329 -0.010198061 0.005464505 -0.000627577 -0.011714055 0.004653351 -0.060196323 0.017724010 0.044645214 -0.005784518 0.006462968 0.017390341 0.007939446 0.013772166 0.026408292 -0.004157050 0.000061805 0.007238229 0.004393820 -0.006539669 -0.006997582 -0.001824107 -0.002490316 -0.001467445 0.008107912 0.003087364 0.006308629 -0.002453947 0.014726299 0.004571781 0.007305612 0.007012514 -0.011438995 -0.011861046 0.004947815 -0.010494889 0.003565896 0.014438071 0.001657183 -0.002773054 -0.009426536 0.002730675 0.003607570 -0.009189604 0.003050239 -0.009967066 0.005698021 -0.001578464 -0.003841406 0.001138405 -0.010510534 0.003002426 -0.000650090 -0.013280077 0.005334034 0.004110044 -0.003072825 0.004786889 0.000447365 0.000863117 0.000365744 -0.000903606 0.000867252 0.000287497 0.000340892 0.001473370 -0.001500721 -0.003866496 -0.000315109 -0.001505677 -0.000465721 -0.000203178 0.001197265 -0.000251264 -0.001603625 -0.000851086 0.001011617 0.001709182 0.001466946 0.001514350 0.001235364 -0.001840710 -0.001262150 -0.001227687 0.080696230 0.024346037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1462.00967517279 -1462.00975031382 -0.000075141035 -1462.00978952799 -0.000039214164 -1462.00977894768 0.000010580304 -1462.00979356546 -0.000014617776 -1462.00979068406 0.000002881400 -1462.00979458122 -0.000003897158 -1462.00979590606 -0.000001324843 -1462.00979591287 -0.000000006811 -1462.00979591320 -0.000000000329 -1462.00979591345 -0.000000000247 -1462.00979591353 -0.000000000083 -1462.00979591349 0.000000000036 -1462.00979591 13 1.455550047362e+03 -8.576009354450e+03 3.079583654629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321994 IEndB= 321994 NGot= 939524096 MDV= 939318915 LenX= 939318915 LenY= 939218618 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-10.010909 -9.997558 -9.993889 -9.983744 -9.973753 -9.973750 -9.961834 -9.960711 -9.960149 -9.956374 -9.956371 -9.945935 -9.945174 -9.940658 -9.939152 -1.146613 -1.125830 -1.114250 -1.027410 -0.994492 -0.970842 -0.958962 -0.942165 -0.901889 -0.842283 -0.826176 -0.788251 -0.765372 -0.758702 -0.730908 -0.716397 -0.714194 -0.704300 -0.660441 -0.653022 -0.621222 -0.616157 -0.604318 -0.588408 -0.568837 -0.563025 -0.546212 -0.531451 -0.516159 -0.505452 -0.491710 -0.486533 -0.484511 -0.480501 -0.473525 -0.472485 -0.466381 -0.463260 -0.453984 -0.446953 -0.446028 -0.440267 -0.435178 -0.428021 -0.425183 -0.417415 -0.416964 -0.411627 -0.402981 -0.401518 -0.391093 -0.379419 -0.374391 -0.370049 -0.363697 -0.358920 -0.357127 -0.352316 -0.336250 -0.333810 -0.286827 -0.286144 -0.279751 -0.277261 -0.274495 -0.271852 -0.271382 -0.263849 -0.262474 -0.260992 -0.253947 -0.252127 -0.243119 -0.242660 -0.155391 -0.143949 -0.115761 -0.089955 -0.078470 -0.073002 -0.070231 -0.060558 -0.006189 0.017632 0.034214 0.040483 0.050056 0.054417 0.055812 0.063552 0.065220 0.071844 0.078272 0.088481 0.092249 0.095851 0.107530 0.110052 0.121516 0.125631 0.128240 0.132472 0.133682 0.136051 0.139524 0.146055 0.150207 0.156491 0.164220 0.167884 0.176136 0.184097 0.188910 0.195750 0.197854 0.205003 0.205785 0.207352 0.223175 0.229025 0.238823 0.244803 0.249808 0.255815 0.261637 0.266534 0.273191 0.276277 0.278974 0.283797 0.289102 0.296018 0.297778 0.302632 0.305290 0.306621 0.311400 0.316259 0.318302 0.321732 0.322885 0.326178 0.331262 0.342469 0.343944 0.352075 0.357410 0.361108 0.362616 0.366953 0.368693 0.370916 0.377596 0.385635 0.390039 0.401993 0.407291 0.415404 0.418390 0.422914 0.433061 0.439327 0.445953 0.454104 0.456363 0.462513 0.471657 0.474331 0.489066 0.495372 0.514684 0.516341 0.524299 0.527791 0.533045 0.535353 0.544841 0.550294 0.560088 0.569310 0.572600 0.589307 0.598852 0.605382 0.611236 0.627168 0.634462 0.647170 0.652291 0.659867 0.662940 0.667697 0.674127 0.679886 0.702196 0.707066 0.717224 0.721511 0.725847 0.729229 0.737336 0.749969 0.756490 0.782741 0.794175 0.806354 0.810982 0.826579 0.831448 0.834101 0.850719 0.864430 0.872482 0.876205 0.890775 0.896196 0.900771 0.908545 0.911874 0.929256 0.937175 0.947500 0.960202 0.973962 0.993544 1.005120 1.014842 1.018997 1.029061 1.044443 1.047931 1.072690 1.098417 1.124333 1.141243 1.152585 1.167091 1.191204 1.205731 1.221887 1.239555 1.269917 1.288997 1.341258 1.347776 1.368128 1.393866 1.412480 1.421834 1.468353 1.515493 1.529057 1.540018 1.704883 1.711565 1.731197 1.738090 1.914398 22.217999 22.267933 22.285660 22.352879 22.485884 22.502959 22.512853 22.526437 22.545938 22.558507 22.573252 22.600501 22.611805 22.623630 22.671637 22.685649 22.729087 22.746267 31.325692 31.336922 31.425566 31.476420 41.432722 41.443652 41.527432 41.536046 41.540620 41.549362 52.956095 37.167540 29.116700 29.116807 29.116726 29.116891 29.117080 29.116918 22.046796 22.046838 22.045159 22.044717 15.958469 15.956287 15.955528 15.954205 15.954674 15.956730 15.954723 15.956714 15.955358 15.954164 15.954524 15.954114 15.954212 15.955383 15.954087 15.954136 15.954294 15.954238 3.652671 2.499668 2.498399 2.228679 2.564907 2.819392 2.819991 2.205246 2.147553 1.565784 1.573840 1.722151 1.850630 1.858990 1.632997 1.786179 1.635851 1.776591 1.859349 1.988057 1.983348 1.917855 1.518199 1.486645 1.556396 1.711933 1.746571 1.766035 2.014285 1.854385 1.609815 1.956160 1.710818 1.654040 1.688351 1.684406 1.804020 1.842738 1.750912 1.893788 1.594735 1.530650 2.126541 1.394595 1.481175 1.763777 1.877288 1.510200 1.870167 2.004745 1.673413 1.544821 1.502788 1.385422 2.025335 2.301276 1.490471 1.402692 1.796211 1.412552 1.934967 2.066432 1.603316 1.564270 2.251629 2.377873 2.177300 1.564459 1.402129 2.370473 2.590198 2.388035 2.316416 2.397036 2.424379 2.435916 1.948520 1.407102 2.049832 1.421799 2.114690 1.886879 2.572701 2.203547 2.287537 2.063257 2.519556 1.666095 1.939571 1.781567 1.921748 1.869595 1.599407 2.124504 1.967370 1.693683 1.319740 1.519266 1.282320 1.523354 1.660128 1.877041 2.046006 1.668465 1.733195 1.942003 1.968364 1.689131 1.828415 1.425081 1.865620 2.092023 1.548058 1.765632 1.813694 1.757158 1.812935 1.674380 1.758666 2.042881 1.943524 1.788081 1.527849 1.624769 1.937254 1.662237 2.086023 2.148835 1.821882 1.883152 1.633103 1.638268 1.746450 1.895372 1.727255 1.537466 1.574841 1.839290 1.938865 1.511159 1.681236 1.927662 1.780579 1.658396 1.924243 1.855089 2.416315 1.660383 2.048477 1.811868 1.767049 2.081881 2.109618 1.698316 2.076929 2.314834 1.973210 2.227291 1.936470 2.016749 2.363143 2.325354 2.004194 1.976034 1.837858 2.209752 2.158713 2.400251 2.845534 2.753135 2.105990 2.078693 2.582671 2.070079 2.367057 2.202445 2.340196 2.289686 2.403263 2.515271 3.382979 3.299513 2.542813 2.366592 2.135111 2.161606 2.065514 2.291124 2.483566 2.542704 2.156972 2.271951 2.591840 2.319978 2.318921 2.290439 2.383389 2.459611 2.417066 2.568788 2.334528 2.464329 2.545461 2.613678 2.525657 2.798334 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13100 0.86129 1.02980 0.91617 1.42986 1.34976 1.13335 0.48476 0.46715 0.35239 1.13251 0.85917 0.96970 0.87271 1.29633 1.06155 1.02613 0.42741 0.37091 0.25597 1.13254 0.85912 0.97650 0.86852 1.09636 1.06686 1.20607 0.26526 0.37874 0.37941 1.13276 0.85882 0.99162 0.93053 1.10748 1.10951 1.06815 0.37918 0.31343 0.31444 1.13277 0.85882 0.99189 0.93055 0.99182 1.35455 0.93840 0.31605 0.44491 0.24362 1.13277 0.85881 0.99223 0.93092 0.90038 1.34950 1.03420 0.21153 0.44223 0.34833 1.13277 0.85881 0.99273 0.93101 1.20934 0.97495 1.09907 0.37689 0.23808 0.38263 1.15929 0.83089 0.82828 0.73064 0.95934 1.10459 0.99702 0.11234 0.38043 0.11246 1.15918 0.83105 0.82397 0.71131 0.96523 1.12318 0.99930 0.09250 0.36175 0.10543 1.15967 0.83046 0.89559 0.64550 0.96043 0.99802 0.94813 0.24717 0.16897 0.11910 1.15967 0.83046 0.89560 0.64383 0.95963 0.98198 0.96607 0.11623 0.13671 0.28029 1.17427 0.81414 0.72907 0.74481 0.79489 0.91865 0.94107 0.09997 0.12780 0.24059 1.17427 0.81414 0.72804 0.74333 0.79878 0.92614 0.93273 0.09922 0.17488 0.18775 1.17442 0.81440 0.79045 0.12347 0.84394 0.81393 0.85441 0.11844 0.12256 0.05050 1.17443 0.81396 0.75990 0.39165 0.80116 0.89045 0.87931 0.09211 -0.16571 -0.15071 1.17442 0.81397 0.75997 0.38571 0.89608 0.89809 0.78183 -0.19008 -0.21228 0.13878 1.17447 0.81407 0.79058 0.22745 0.90664 0.78160 0.82524 0.04758 0.15675 0.10725 1.17431 0.81416 0.76079 0.47307 0.98278 0.80679 0.82792 0.10158 0.19198 0.05833 1.17432 0.81408 0.76260 0.34878 0.94380 0.86676 0.72994 -0.03098 0.17001 0.04545 1.17439 0.81401 0.75354 0.57693 0.80879 0.90529 0.89805 0.21606 0.01459 0.19962 1.17439 0.81401 0.75358 0.58246 0.79373 0.93477 0.88405 0.16621 0.11276 0.13485 1.17439 0.81403 0.75088 0.57685 0.89379 0.93372 0.78712 0.08621 0.19740 0.20924 1.17437 0.81401 0.75176 0.57825 0.92382 0.90202 0.79060 0.19460 -0.00692 0.20686 1.17438 0.81403 0.75470 0.56786 0.78808 0.94898 0.87761 0.16951 0.14804 0.12312 1.17438 0.81403 0.75509 0.56895 0.80690 0.90829 0.89870 0.20077 0.07584 0.16066 1.17439 0.81403 0.75587 0.56633 0.93523 0.89740 0.78019 0.17092 0.05844 0.19776 1.17439 0.81402 0.75550 0.57423 0.88197 0.96379 0.76700 0.08155 0.16635 0.18014 1.17441 0.81399 0.76939 0.37070 0.85492 0.79135 0.92223 0.10904 -0.07907 -0.10513 1.17441 0.81399 0.76955 0.37384 0.89667 0.83728 0.83412 -0.12258 -0.11574 0.15795 0.50595 0.22437 0.50765 0.22811 0.50060 0.21388 0.51240 0.23597 0.50552 0.20978 0.51094 0.21185 0.50961 0.20505 0.51400 0.23934 0.51164 0.22079 0.50643 0.20621 0.50613 0.20519 0.50564 0.20277 0.50530 0.20132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.155524 -0.272387 -0.229383 -0.205930 -0.203394 -0.200902 -0.196279 -0.215278 -0.172907 0.026956 0.029534 -0.585265 -0.579271 0.293471 0.513440 0.553495 0.168377 -0.191706 0.175229 -0.361267 -0.350799 -0.423656 -0.329381 -0.366311 -0.363613 -0.350555 -0.358927 0.378177 0.380500 0.269687 0.264241 0.285518 0.251635 0.284697 0.277203 0.285340 0.246652 0.267571 0.287359 0.288675 0.291597 0.293382 0.00000 -1.39966521e+00 -3.12206405e+00 1.55147748e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5576 -7.9355 3.9435 9.5488 -188.9492 -197.7930 -174.7830 11.9001 -1.2105 -2.0911 -1.7741 -10.6180 12.3921 11.9001 -1.2105 -2.0911 30.2535 -146.7085 2.6511 -78.9628 -248.7938 71.6663 11.4681 20.9329 62.1718 -41.8166 -13180.2247 -6388.3256 -1477.7357 224.0698 -666.3509 -224.3282 -109.3172 -385.1992 -67.8504 -3795.0521 -2330.2344 -1291.2179 201.1510 -157.0461 15.2395 0 -1462.0097959 3.696E-9 6.51E-6 -1.319022,-7.8941978,9.2132198,8.8474452,-0.8999623,-1.5547126 C01 [X(C18H13F1N4O6)] -1.3996652 -3.122064 1.5514775 @ 0.000001865 -0.000001132 -0.000006945 -0.000014146 0.000009698 0.000007606 0.000008571 0.000001636 0.000004068 -0.000004444 -0.000012529 -0.000004244 -0.000008441 -0.000004529 0.000010166 0.000004145 -0.000009822 0.000001826 -0.000003581 -0.000018036 0.000001911 -0.000013088 0.000006077 0.000005913 0.000008478 0.000002446 0.000011711 0.000000219 0.000018303 -0.000001016 -0.000004386 -0.000002207 -0.000005223 0.000013094 0.000001752 0.000003794 0.000001664 -0.000003754 -0.000003067 0.000014782 -0.000009344 -0.000010842 -0.000000882 -0.000003128 -0.000005970 -0.000013513 0.000003762 0.000005633 -0.000001378 0.000000458 -0.000010429 -0.000006060 -0.000003044 0.000004653 0.000011030 0.000002442 0.000010288 -0.000006824 0.000012818 0.000003888 0.000002960 0.000000069 0.000005348 -0.000005258 -0.000005337 -0.000006519 0.000014580 -0.000002058 -0.000006951 -0.000004563 -0.000007112 0.000000391 -0.000003552 0.000001711 0.000002924 -0.000003331 -0.000008045 0.000000743 0.000001137 -0.000006341 -0.000000004 0.000005161 0.000016505 -0.000004268 -0.000011293 0.000011955 -0.000005463 -0.000004282 0.000001868 -0.000000977 0.000001734 -0.000000993 -0.000001392 0.000004531 -0.000004031 -0.000009072 0.000000035 -0.000003166 -0.000000229 0.000003356 -0.000001651 -0.000002547 0.000002129 0.000001313 0.000002696 0.000000570 0.000004478 -0.000000488 0.000006626 -0.000002459 0.000000745 -0.000000853 0.000002586 0.000004044 -0.000002627 0.000005002 0.000001892 0.000000755 0.000003457 0.000000151 0.000001179 0.000000029 -0.000003126 0.000003903 0.000000355 -0.000001617 387.2142031999997 AuxInfo=1/0/N:22,23,20,21,26,27,24,25,13,12,18,16,15,29,28,19,17,14,1,9,8,11,10,3,2,6,7,4,5/E:(1,2)(3,4)(5,6)(7,8)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:42FO1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s9;s2s8s9;s12;s13;s3s8;s9;s1s17s18;s15;s15;s16;s16;s20;s21;s22;s23;s10s24s25;s11s26s27;s12;s12;s13;s13;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269597 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H13FN4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.2142031999997 0 1 AuxInfo=1/0/N:22,23,20,21,26,27,24,25,13,12,18,16,15,29,28,19,17,14,1,9,8,11,10,3,2,6,7,4,5/E:(1,2)(3,4)(5,6)(7,8)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:42FO1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s9;s2s8s9;s12;s13;s3s8;s9;s1s17s18;s15;s15;s16;s16;s20;s21;s22;s23;s10s24s25;s11s26s27;s12;s12;s13;s13;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21026.inp" -scrdir="/scratch/" chk=000269597-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 000269597 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 19 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000052 0.082353 0.026721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.189057e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2578.8659226445 316 748 316 103 103 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.2142031999997 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7.976466 0.000000 8.341738 7.445940 9.565405 9.673468 10.377575 1.290604 1.289793 8.248210 6.550994 9.723001 0.000000 4.936814 2.783959 2.787172 6.522311 6.523322 10.314037 9.418182 1.497847 3.754327 5.816912 9.274002 0.000000 4.887124 2.796548 5.625837 9.097505 9.645617 6.520062 6.519814 3.757526 1.491296 8.788330 5.816793 4.969882 0.000000 4.240716 1.265117 3.676378 7.496548 7.831697 8.258574 7.700295 1.411739 1.417446 7.007224 7.325191 2.477022 2.492980 0.000000 5.646432 3.397617 3.460481 5.027792 5.028877 10.165250 8.969621 2.513929 4.525533 4.291868 9.031064 1.525073 5.644470 3.289532 0.000000 5.404212 3.710434 6.379342 8.891742 9.502241 5.026704 5.027563 4.654294 2.513406 8.672195 4.293410 5.847197 1.523441 3.476625 6.189664 0.000000 2.438475 3.695192 1.260584 7.940239 7.523744 9.390967 8.903695 1.439665 2.874819 7.076082 8.541740 2.502444 4.366106 2.546136 3.342661 5.154593 0.000000 2.390349 3.612822 3.654807 9.069310 9.009598 7.468968 7.453711 2.757974 1.391605 8.426513 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8.198249 1.805403 0.000000 5.714500 2.260247 6.008850 8.861907 9.620400 7.062506 6.878144 3.871573 2.078882 8.658535 6.282205 4.827719 1.103886 2.474847 5.499989 2.171950 4.783153 3.352918 4.473080 5.396924 6.646836 3.290577 2.838163 6.459182 7.540894 4.497683 4.172226 7.436918 4.822036 5.695579 4.542610 0.000000 4.975300 3.647823 6.066510 10.182377 10.667121 6.815539 7.151808 4.403001 2.115136 9.839317 6.296862 5.676854 1.104182 3.260108 6.522288 2.177078 4.824901 2.714787 4.022575 6.716859 7.480229 2.642321 3.466748 7.801278 8.470677 4.049976 4.631397 8.592883 4.835324 6.342998 5.592549 1.792419 0.000000 2.650252 4.471647 4.569638 9.895462 9.838737 6.931910 7.229229 3.849576 2.127770 9.282456 6.435692 5.347102 2.660091 3.422163 6.087798 3.077218 3.480846 1.092507 2.150728 6.694244 6.601055 3.387829 4.001147 7.674896 7.591505 4.464468 4.945386 8.060718 5.115500 5.765243 5.750042 3.693847 2.568930 0.000000 7.000573 2.673284 5.290068 4.847951 5.780140 9.706814 8.399477 3.481005 4.664590 4.667749 8.518996 2.747000 5.271709 3.375824 2.175533 5.744853 4.773694 5.666960 5.717900 1.094900 3.442290 7.157350 5.079202 2.175233 3.931425 7.894064 6.053076 3.422712 7.394621 3.723035 2.458704 4.754106 6.241627 6.630279 0.000000 5.119726 5.164033 2.602052 5.781349 4.851011 11.028881 9.924264 3.362143 5.517178 4.669298 9.973283 2.746455 6.878903 4.598653 2.176583 7.373191 3.240928 5.480464 4.533977 3.442543 1.095116 8.557308 6.956136 3.932569 2.175538 9.281008 7.811858 3.423571 8.924489 2.506015 3.756315 7.018224 7.626445 6.465821 4.340551 0.000000 5.906702 5.519588 7.610632 11.028758 11.521384 4.836684 5.772625 6.208670 3.838918 10.764286 4.661348 7.559854 2.758619 5.125876 8.117228 2.180805 6.401622 3.982645 5.307578 8.198619 8.895564 1.096303 3.444798 9.030351 9.670275 2.169332 3.929559 9.714641 3.416947 8.275809 7.631771 3.545744 2.384395 3.284353 7.820936 9.071526 0.000000 5.914419 2.895611 5.976954 6.765456 7.580118 5.777404 4.843844 4.070883 2.980482 6.652145 4.666567 4.841335 2.750151 3.043528 4.720657 2.180960 4.901130 3.930307 4.757429 4.315475 5.583774 3.442048 1.095567 4.874279 6.032002 3.932431 2.170161 5.697835 3.420823 5.860209 4.926623 2.757277 3.819553 4.340629 3.999732 6.183588 4.348833 0.000000 8.533162 4.967485 6.792305 2.426843 3.971422 10.043646 8.273899 5.484929 6.610565 2.689865 8.764815 4.745170 7.147050 5.516346 3.458845 7.163040 6.493299 7.452070 7.413471 2.193400 3.930140 8.478052 6.087980 1.093043 3.450329 8.853960 6.577365 2.169217 7.987308 5.546476 4.793888 6.744765 8.216896 8.333993 2.537761 5.025248 9.340725 5.044237 0.000000 7.068433 6.642392 4.991536 3.975024 2.432054 11.316218 9.808044 5.406509 7.230888 2.693160 10.173875 4.743329 8.395363 6.333330 3.458064 8.515991 5.463077 7.305131 6.539249 3.929267 2.191938 9.679989 7.714461 3.450836 1.093034 10.100429 8.215084 2.170265 9.411511 4.815478 5.570118 8.486585 9.305147 8.197082 5.024139 2.536186 10.401615 6.896672 4.333864 0.000000 7.415460 7.163680 9.171292 11.240829 11.796174 2.423100 3.968737 7.883388 5.711888 11.109928 2.688526 9.161592 4.746193 6.860657 9.359628 3.459531 8.037040 5.788934 6.967637 9.255827 9.969972 2.195584 3.929549 9.764607 10.446865 1.092999 3.449853 10.335865 2.167807 9.963113 9.342953 5.421219 4.756291 5.094857 8.984841 10.250845 2.528598 5.025021 9.924283 11.073743 0.000000 7.415088 5.413842 7.868088 7.122679 8.003868 3.975297 2.431194 6.340674 5.173063 7.212206 2.694574 7.092276 4.740044 5.485517 6.641470 3.457731 6.901015 5.748405 6.554149 6.101292 7.179961 3.925986 2.191110 6.143210 7.220952 3.449391 1.093116 6.715144 2.170440 8.073636 7.308634 4.943911 5.610905 5.824560 5.976025 7.816550 5.022245 2.528967 6.074246 7.882119 4.332702 0.000000 C18H13FN4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.2142031999997 AuxInfo=1/0/N:22,23,20,21,26,27,24,25,13,12,18,16,15,29,28,19,17,14,1,9,8,11,10,3,2,6,7,4,5/E:(1,2)(3,4)(5,6)(7,8)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1,25.1,26.1,27.1,28.1,29.1/rA:42FO1O1O1O1O1O1NNNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s4s5;s6s7;s8;s9;s2s8s9;s12;s13;s3s8;s9;s1s17s18;s15;s15;s16;s16;s20;s21;s22;s23;s10s24s25;s11s26s27;s12;s12;s13;s13;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1731093 0.0936045 0.0697528 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= 20100 NPrTT= 105759 LenC2= 15735 LenP2D= 48313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.65D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 296 296 296 296 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1461.24550457830 -1461.31614880635 -0.070644228051 -1450.19126225628 11.124886550077 -1461.25176111702 -11.060498860743 -1461.69993160621 -0.448170489195 -1461.76633595934 -0.066404353128 -1461.93958317020 -0.173247210863 -1461.95876490473 -0.019181734527 -1461.99202364515 -0.033258740420 -1462.00894100870 -0.016917363554 -1462.00939325588 -0.000452247172 -1462.00964956806 -0.000256312184 -1462.00978646273 -0.000136894669 -1462.00979735763 -0.000010894896 -1462.00972573370 0.000071623931 -1462.00966323346 0.000062500233 -1462.00973763202 -0.000074398555 -1462.00973694867 0.000000683343 -1462.00973607276 0.000000875914 -1462.00973957424 -0.000003501481 -1462.00973980528 -0.000000231039 -1462.00973980930 -0.000000004020 -1462.00973980957 -0.000000000273 -1462.00973980974 -0.000000000164 -1462.00973980977 -0.000000000029 -1462.00973981 25 1.455550537982e+03 -8.576010130780e+03 3.079583930343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322510 IEndB= 322510 NGot= 939524096 MDV= 939318399 LenX= 939318399 LenY= 939218102 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 7.23D+02 1.20D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 8.96D+02 7.64D+00. 126 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 1.92D+00 1.22D-01. 126 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.78D-03 3.90D-03. 120 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 4.32D-07 5.55D-05. 29 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 4.83D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.26D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 656 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.981 -7.462 278.551 -11.290 -1.775 190.885 542.087 -32.640 572.861 -66.930 -47.485 480.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7066.300S 2018-02-27T15:26:13.000+01:00 -24.31421 -18.81635 -18.81611 -18.80510 -18.80499 -18.78845 -18.78416 -14.22689 -14.21561 -14.11489 -14.10041 -10.08337 -10.05537 -10.03361 -10.01091 -9.99756 -9.99389 -9.98374 -9.97375 -9.97375 -9.96184 -9.96071 -9.96015 -9.95638 -9.95635 -9.94593 -9.94517 -9.94064 -9.93915 -1.14661 -1.12583 -1.11425 -1.02741 -0.99449 -0.97084 -0.95896 -0.94216 -0.90189 -0.84229 -0.82617 -0.78825 -0.76537 -0.75870 -0.73091 -0.71640 -0.71420 -0.70430 -0.66044 -0.65302 -0.62122 -0.61616 -0.60432 -0.58841 -0.56884 -0.56303 -0.54621 -0.53145 -0.51616 -0.50545 -0.49171 -0.48653 -0.48451 -0.48050 -0.47352 -0.47249 -0.46638 -0.46326 -0.45398 -0.44695 -0.44603 -0.44027 -0.43518 -0.42802 -0.42518 -0.41741 -0.41696 -0.41163 -0.40298 -0.40152 -0.39109 -0.37942 -0.37439 -0.37005 -0.36369 -0.35892 -0.35712 -0.35232 -0.33625 -0.33381 -0.28682 -0.28614 -0.27975 -0.27726 -0.27450 -0.27185 -0.27138 -0.26385 -0.26248 -0.26099 -0.25395 -0.25212 -0.24312 -0.24266 -0.15539 -0.14395 -0.11576 -0.08996 -0.07847 -0.07299 -0.07023 -0.06056 -0.00618 0.01763 0.03421 0.04048 0.05007 0.05442 0.05582 0.06355 0.06522 0.07184 0.07828 0.08849 0.09226 0.09586 0.10754 0.11005 0.12153 0.12563 0.12825 0.13247 0.13369 0.13605 0.13952 0.14605 0.15021 0.15650 0.16422 0.16786 0.17613 0.18410 0.18890 0.19577 0.19786 0.20500 0.20580 0.20736 0.22319 0.22908 0.23885 0.24483 0.24983 0.25584 0.26164 0.26653 0.27322 0.27631 0.27904 0.28382 0.28910 0.29601 0.29778 0.30267 0.30529 0.30662 0.31140 0.31625 0.31834 0.32171 0.32287 0.32620 0.33128 0.34247 0.34395 0.35209 0.35740 0.36110 0.36262 0.36696 0.36877 0.37091 0.37761 0.38562 0.39006 0.40202 0.40732 0.41542 0.41843 0.42293 0.43305 0.43934 0.44594 0.45413 0.45641 0.46251 0.47171 0.47436 0.48907 0.49540 0.51468 0.51635 0.52430 0.52779 0.53305 0.53538 0.54484 0.55029 0.56009 0.56931 0.57261 0.58932 0.59886 0.60538 0.61123 0.62708 0.63446 0.64717 0.65232 0.65988 0.66294 0.66771 0.67413 0.67989 0.70218 0.70707 0.71722 0.72150 0.72585 0.72923 0.73736 0.75000 0.75649 0.78275 0.79418 0.80636 0.81101 0.82660 0.83146 0.83410 0.85072 0.86442 0.87248 0.87620 0.89077 0.89620 0.90078 0.90854 0.91188 0.92925 0.93716 0.94751 0.96020 0.97395 0.99354 1.00507 1.01482 1.01896 1.02906 1.04443 1.04793 1.07268 1.09841 1.12432 1.14123 1.15260 1.16708 1.19118 1.20572 1.22188 1.23958 1.26993 1.28899 1.34127 1.34779 1.36815 1.39388 1.41251 1.42184 1.46836 1.51552 1.52906 1.54004 1.70490 1.71158 1.73121 1.73809 1.91441 22.21800 22.26794 22.28567 22.35289 22.48589 22.50297 22.51286 22.52644 22.54595 22.55851 22.57326 22.60050 22.61181 22.62364 22.67163 22.68566 22.72909 22.74628 31.32569 31.33693 31.42557 31.47642 41.43272 41.44366 41.52745 41.53605 41.54063 41.54937 52.95609 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.155514 -0.272599 -0.229381 -0.205931 -0.203394 -0.200901 -0.196291 -0.215593 -0.172943 0.026985 0.029544 -0.585207 -0.579260 0.294107 0.513577 0.553529 0.168365 -0.191610 0.175151 -0.361491 -0.350596 -0.423650 -0.329418 -0.366284 -0.363507 -0.350646 -0.358889 0.378036 0.380555 0.269687 0.264165 0.285519 0.251614 0.284640 0.277199 0.285261 0.246626 0.267588 0.287340 0.288629 0.291626 0.293359 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.155514 -0.272599 -0.229381 -0.205931 -0.203394 -0.200901 -0.196291 -0.215593 -0.172943 0.026985 0.029544 -0.051355 -0.042127 0.294107 0.513577 0.553529 0.168365 0.093030 0.175151 -0.084292 -0.065334 -0.177023 -0.061829 -0.078944 -0.074878 -0.059020 -0.065531 0.378036 0.380555 0.00000 1.38714874e+00 -3.02740880e+00 -1.73921082e+00 2.77981088e+02 -7.46160581e+00 2.78550574e+02 -1.12904199e+01 -1.77543770e+00 1.90884719e+02 -5.7583 -4.8182 -0.0001 0.0004 0.0005 1.7268 6.5304 13.7653 18.6866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6205 13.6418 18.6470 27.8394 33.3791 42.0528 65.6526 68.4857 83.3752 85.1639 107.3009 121.5779 152.9952 172.8230 195.7797 254.1151 261.1435 264.4807 277.1243 287.1111 299.0961 351.1076 361.6064 376.6609 393.7746 400.2657 408.7152 409.3028 411.5419 436.6305 453.9520 469.6283 477.2145 504.6885 506.5388 552.7531 610.5458 621.9463 627.4857 630.4252 631.7727 661.1607 673.5405 674.9284 707.4745 727.6597 730.0703 740.6068 755.9698 771.1138 777.7169 818.3564 821.8667 856.0168 861.3011 865.2508 867.6692 874.6823 885.9692 940.2659 973.0844 980.4295 992.5331 994.6257 1003.0687 1005.1107 1007.2647 1009.2596 1090.9526 1091.2072 1093.9963 1103.8416 1120.8690 1126.1499 1182.3199 1184.5608 1198.5530 1210.8143 1212.4300 1220.0510 1220.2649 1229.7230 1288.5561 1299.1984 1306.0600 1323.5951 1337.3070 1352.8389 1370.2491 1370.3943 1376.8954 1400.8183 1401.1192 1414.9711 1425.7158 1426.9334 1454.7672 1465.0935 1482.2421 1482.4981 1582.7060 1598.4409 1600.7761 1609.0875 1611.0219 1632.6588 1660.5683 3021.8779 3052.0709 3082.2457 3116.3305 3135.4179 3147.0399 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