Gaussian 09 GINC-KIMIK2033 CBGUSER 000270817 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.2944031999997 0 1 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31729.inp" -scrdir="/scratch/" chk=000270817.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 000270817 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 32 19 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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 R45 R46 R47 R48 R49 R50 1 1 1 1 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 20 20 20 21 22 24 24 25 25 26 27 27 28 28 29 2 4 5 26 23 12 15 16 12 19 16 19 16 40 41 19 42 43 23 24 44 13 14 30 31 32 33 34 35 17 18 21 36 22 37 21 22 23 38 39 25 27 26 45 28 29 46 29 47 48 1.5822 1.4321 1.43 1.7263 1.2137 1.5598 1.4369 1.4173 1.4656 1.3216 1.336 1.4312 1.4068 1.0181 1.0113 1.4001 1.0112 1.0114 1.4156 1.4288 1.0242 1.5318 1.5369 1.1023 1.0977 1.0925 1.0997 1.0963 1.0964 1.4093 1.4092 1.3928 1.0927 1.3927 1.0947 1.4029 1.4016 1.4945 1.0933 1.0917 1.4095 1.4114 1.396 1.0952 1.395 1.3928 1.0994 1.4013 1.0948 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 5 12 12 15 12 16 16 16 40 19 19 42 23 23 24 6 6 6 7 7 13 12 12 12 30 30 31 12 12 12 33 33 34 6 6 17 6 6 8 15 15 21 15 15 22 7 7 8 21 21 22 17 17 20 18 18 20 3 3 11 11 11 25 24 24 26 1 1 25 24 24 29 26 26 29 27 27 28 1 1 1 1 1 1 6 6 6 7 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 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 4 5 26 5 26 26 15 16 16 19 19 40 41 41 42 43 43 24 44 44 7 13 14 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 8 9 9 21 36 36 22 37 37 8 10 10 22 23 23 20 38 38 20 39 39 11 20 20 25 27 27 26 45 45 25 28 28 29 46 46 29 47 47 28 48 48 103.3538 103.5174 101.6809 123.0472 110.8769 111.4073 119.6292 118.2668 121.3143 121.3086 116.6734 115.5085 118.3509 113.9649 117.0065 116.8494 115.3461 125.8714 118.2511 115.8478 112.01 108.6461 106.6778 107.9536 109.0547 112.5563 109.4686 111.8296 113.1629 105.8823 107.6488 108.5119 109.7444 112.3653 111.8353 108.0424 106.6727 107.9476 120.6488 119.267 120.0836 123.568 118.8502 117.5789 119.7276 120.2258 120.0466 119.7719 119.817 120.4108 125.1984 120.513 114.2406 120.2535 118.7052 120.9902 120.0825 120.0019 119.9157 120.0759 119.6943 120.2217 122.4359 124.4712 113.0908 117.6117 122.5595 119.8286 119.3956 120.5883 120.0139 118.9476 120.0354 121.0165 119.68 120.1718 120.148 119.3933 120.7431 119.8615 120.6848 119.5819 119.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2 2 4 4 5 5 15 15 15 16 16 16 12 12 16 16 12 12 15 15 19 19 19 12 12 19 19 16 16 40 40 41 41 42 42 43 43 24 24 44 44 23 23 44 44 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 6 6 18 18 6 6 17 17 15 15 36 36 15 15 37 37 22 22 23 23 21 21 23 23 21 21 22 22 11 11 27 27 11 11 25 25 24 24 45 45 1 1 25 25 24 24 46 46 26 26 47 47 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 26 26 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 19 19 16 16 19 19 16 16 16 16 19 19 19 19 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 25 28 25 28 25 28 7 13 14 7 13 14 17 18 17 18 8 9 8 9 6 13 14 8 10 6 9 7 10 6 8 6 8 7 8 7 8 3 20 3 20 25 27 25 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 17 38 17 38 18 39 18 39 3 11 3 11 26 45 26 45 29 46 29 46 1 28 1 28 29 47 29 47 28 48 28 48 27 48 27 48 -93.0018 87.2752 16.3442 -163.3789 157.2784 -22.4447 -153.2949 -34.1317 87.4498 16.6641 135.8272 -102.5913 123.4786 -56.8034 -46.1665 133.5515 -6.2319 174.4095 163.5499 -15.8087 -12.9411 -132.5113 104.906 -1.6232 175.7074 -8.751 170.6151 13.6033 -163.8748 -170.9011 9.7018 -30.6501 149.9529 163.2969 -19.0952 20.4962 -161.8958 1.3002 -179.2134 -176.6299 2.8565 -179.9019 0.2599 -1.9279 178.2339 -170.4167 -53.3979 69.517 -48.7408 68.2779 -168.8072 71.67 -171.3112 -48.3963 177.7399 -62.0271 59.5627 56.583 176.816 -61.5942 -63.192 57.0411 178.6308 179.2668 -0.6871 -0.4489 179.5972 -179.7697 0.0198 -0.0501 179.7394 0.8456 -179.1113 -179.2004 0.8427 0.1501 179.1111 -179.6381 -0.6771 -0.7498 179.2071 -178.1768 1.7801 0.2469 -178.7085 177.6143 -1.3411 58.2998 -121.1744 -119.1075 61.4183 -179.7615 0.7856 0.0813 -179.3716 -179.9858 -0.1497 0.1794 -179.9845 179.9241 -0.3557 -0.6198 179.1004 -179.9189 0.5966 0.3639 -179.1206 -0.1726 179.7483 179.9913 -0.0879 -0.0961 179.9831 179.393 -0.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 16881 LenP2D= 51513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.58D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00247 0.00304 0.00486 0.00844 0.00904 0.01017 0.01251 0.01323 0.01399 0.01465 0.01621 0.01662 0.01710 0.01717 0.01748 0.01769 0.01849 0.01919 0.01961 0.01964 0.02010 0.02047 0.02065 0.02070 0.02095 0.02105 0.02113 0.02116 0.02134 0.02140 0.02154 0.02218 0.02260 0.03376 0.04616 0.04675 0.05286 0.05406 0.05567 0.05756 0.05976 0.06725 0.08673 0.10358 0.13679 0.15023 0.15369 0.15721 0.15826 0.15914 0.15987 0.15993 0.15998 0.16000 0.16000 0.16001 0.16005 0.16005 0.16006 0.16008 0.16026 0.16044 0.16157 0.16328 0.16553 0.17866 0.20378 0.21969 0.22033 0.23018 0.23148 0.23447 0.23662 0.24013 0.24453 0.24554 0.24725 0.24938 0.24989 0.25020 0.25085 0.25348 0.25567 0.26184 0.26336 0.27612 0.28218 0.29149 0.30194 0.32790 0.33180 0.33442 0.33713 0.33777 0.33958 0.34123 0.34214 0.34247 0.34273 0.34397 0.34477 0.34503 0.34600 0.34644 0.34975 0.35096 0.36546 0.37437 0.39296 0.40398 0.41108 0.41500 0.41621 0.41885 0.42901 0.43244 0.43725 0.44307 0.44658 0.44828 0.44857 0.45056 0.45239 0.45703 0.45767 0.45891 0.45990 0.46181 0.46673 0.47748 0.49354 0.54911 0.56404 0.61464 0.79735 0.95224 1.04862 RFO step: Lambda=-5.95396119D-08. 1 2 3 0.00124161 0.00000153 0.00000000 0.00000147 0.00000008 0.00000008 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 R45 R46 R47 R48 R49 R50 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.51202 3.03852 3.03396 3.53753 2.39839 2.93994 2.69809 2.65323 2.78412 2.50501 2.52047 2.67452 2.60737 1.92226 1.92064 2.61107 1.91887 1.91960 2.65766 2.67325 1.93138 2.91161 2.93519 2.08234 2.08458 2.08234 2.08543 2.08893 2.08718 2.69558 2.68838 2.65189 2.06842 2.65958 2.06626 2.68519 2.68598 2.83330 2.06868 2.07396 2.68682 2.69427 2.64394 2.07167 2.65102 2.66470 2.06193 2.67223 2.06613 2.06829 1.84120 1.84870 1.70538 2.13777 1.93161 1.94172 2.15367 2.01083 2.11862 2.04146 2.01004 2.03651 2.13523 2.10516 2.07645 2.08206 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0.00002 -0.00006 -0.00005 -0.00009 0.00015 0.00022 -0.00019 -0.00012 0.00012 0.00015 -0.00025 -0.00021 0.00015 0.00012 0.00009 0.00006 -0.00005 -0.00006 0.00001 0.00000 0.00017 0.00017 0.00017 0.00023 0.00023 0.00023 0.00015 0.00015 0.00015 -0.00013 -0.00010 -0.00011 -0.00010 -0.00006 -0.00007 -0.00009 -0.00006 -0.00006 0.00008 0.00001 0.00001 -0.00005 -0.00009 -0.00005 -0.00002 0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00006 0.00012 0.00002 0.00008 0.00008 0.00007 -0.00001 -0.00002 -0.00009 -0.00016 0.00001 -0.00005 0.00008 0.00011 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00005 0.00002 0.00002 0.00005 -0.00002 0.00000 0.00022 -0.00009 -0.00009 -0.00043 0.00002 0.00015 0.00006 -0.00019 -0.00008 0.00012 0.00011 -0.00008 -0.00001 -0.00003 -0.00005 -0.00003 -0.00002 -0.00003 -0.00010 0.00002 0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00002 0.00000 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-0.00119 -0.00083 -0.00087 0.00054 0.00066 0.00025 0.00036 -0.00023 -0.00021 -0.00029 0.00067 0.00052 -0.00020 -0.00031 -0.00046 -0.00032 -0.00010 0.00001 0.00093 0.00104 0.00108 0.00096 -0.00001 -0.00013 -0.00014 -0.00015 -0.00025 -0.00026 0.00048 0.00049 0.00059 0.00060 -0.00051 -0.00047 -0.00054 -0.00048 -0.00044 -0.00051 -0.00040 -0.00036 -0.00043 -0.00034 -0.00036 -0.00037 -0.00034 -0.00036 -0.00037 -0.00044 -0.00046 -0.00047 -0.00010 -0.00010 -0.00006 -0.00007 0.00002 0.00006 -0.00001 0.00002 0.00007 0.00017 0.00007 0.00017 0.00009 0.00014 0.00005 0.00011 0.00000 -0.00009 0.00018 0.00008 -0.00008 -0.00014 -0.00026 -0.00032 0.00019 0.00020 0.00037 0.00038 0.00002 0.00010 0.00001 0.00009 0.00004 0.00006 0.00005 0.00007 -0.00004 -0.00003 -0.00012 -0.00011 0.00001 -0.00005 0.00000 -0.00007 -0.00009 -0.00007 -0.00011 -0.00009 0.00006 0.00005 0.00013 0.00011 3.51223 3.03843 3.03387 3.53709 2.39841 2.94009 2.69814 2.65304 2.78404 2.50513 2.52058 2.67444 2.60737 1.92223 1.92060 2.61104 1.91885 1.91956 2.65756 2.67328 1.93139 2.91159 2.93513 2.08234 2.08456 2.08233 2.08544 2.08889 2.08714 2.69556 2.68833 2.65190 2.06843 2.65962 2.06627 2.68513 2.68593 2.83332 2.06867 2.07395 2.68677 2.69428 2.64395 2.07167 2.65105 2.66468 2.06193 2.67216 2.06614 2.06829 1.84096 1.84884 1.70536 2.13781 1.93180 1.94159 2.15357 2.01093 2.11862 2.04135 2.01003 2.03644 2.13530 2.10527 2.07644 2.08203 2.12427 2.23601 2.02942 2.01719 1.91967 1.91885 1.89806 1.86923 1.90597 1.95195 1.86745 1.92580 1.97705 1.88273 1.89902 1.90896 1.89929 1.95509 1.92580 1.89409 1.88715 1.90095 2.09512 2.12059 2.06747 2.15924 2.06366 2.06024 2.10619 2.07692 2.09999 2.10540 2.08730 2.08991 2.21157 2.09799 1.97354 2.06770 2.04586 2.16924 2.11020 2.11091 2.06200 2.10913 2.05626 2.11599 2.14034 2.12902 2.01376 2.04622 2.15613 2.08082 2.05588 2.12585 2.10142 2.03794 2.06167 2.18356 2.09781 2.07211 2.11322 2.02371 2.12346 2.13596 2.12458 2.07847 2.08013 -1.56937 1.57938 0.34727 -2.78716 2.78565 -0.34878 -2.49511 -0.44090 1.70161 0.65837 2.71258 -1.42810 2.21739 -0.92582 -0.93680 2.20317 -0.31522 2.81622 2.83800 -0.31374 -0.56974 -2.65448 1.51190 0.13571 -3.02126 -0.14785 3.00387 0.26525 -2.86190 3.09264 -0.05852 -0.16757 2.96446 -3.07679 0.05141 0.03318 -3.12181 0.08200 -3.07194 -3.02122 0.10802 -3.13907 0.00839 -0.03562 3.11185 -2.99153 -0.94771 1.19905 -0.90626 1.13755 -2.99887 1.18125 -3.05811 -0.91135 3.06108 -1.12784 0.99316 0.96609 3.06036 -1.10183 -1.09968 0.99458 3.11559 3.14102 -0.01450 0.00100 3.12867 3.12864 -0.04942 -0.01455 3.09058 0.01859 -3.13643 -3.10889 0.01928 0.00874 3.08656 -3.09634 -0.01852 -0.02421 3.13044 -3.13732 0.01733 0.01059 -3.06503 3.12152 0.04590 0.31784 -2.81150 -2.79345 0.36040 -3.13576 0.01564 0.00022 -3.13156 3.13729 -0.01487 0.00168 3.13271 -3.13330 0.00058 -0.00137 3.13251 3.13065 -0.00015 -0.00313 -3.13393 -0.00446 3.13818 -3.13524 0.00741 0.00501 -3.13763 3.13572 -0.00692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.008908 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 3 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 17 17 18 18 20 20 20 21 22 24 24 25 25 26 27 27 28 28 29 2 4 5 26 23 12 15 16 12 19 16 19 16 40 41 19 42 43 23 24 44 13 14 30 31 32 33 34 35 17 18 21 36 22 37 21 22 23 38 39 25 27 26 45 28 29 46 29 47 48 1.8585 1.6079 1.6055 1.872 1.2692 1.5557 1.4278 1.404 1.4733 1.3256 1.3338 1.4153 1.3798 1.0172 1.0164 1.3817 1.0154 1.0158 1.4064 1.4146 1.022 1.5408 1.5532 1.1019 1.1031 1.1019 1.1036 1.1054 1.1045 1.4264 1.4226 1.4033 1.0946 1.4074 1.0934 1.4209 1.4214 1.4993 1.0947 1.0975 1.4218 1.4257 1.3991 1.0963 1.4029 1.4101 1.0911 1.4141 1.0933 1.0945 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 4 4 5 12 12 15 12 16 16 16 40 19 19 42 23 23 24 6 6 6 7 7 13 12 12 12 30 30 31 12 12 12 33 33 34 6 6 17 6 6 8 15 15 21 15 15 22 7 7 8 21 21 22 17 17 20 18 18 20 3 3 11 11 11 25 24 24 26 1 1 25 24 24 29 26 26 29 27 27 28 1 1 1 1 1 1 6 6 6 7 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 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 4 5 26 5 26 26 15 16 16 19 19 40 41 41 42 43 43 24 44 44 7 13 14 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 8 9 9 21 36 36 22 37 37 8 10 10 22 23 23 20 38 38 20 39 39 11 20 20 25 27 27 26 45 45 25 28 28 29 46 46 29 47 47 28 48 48 105.4931 105.9226 97.7113 122.4854 110.6733 111.2524 123.3964 115.212 121.3879 116.9669 115.1668 116.6836 122.3396 120.6169 118.9716 119.2932 121.7112 128.1101 116.281 115.5757 109.9876 109.945 108.7549 107.096 109.2024 111.8372 106.993 110.3417 113.2822 107.8722 108.8039 109.3745 108.8206 112.0232 110.3422 108.5227 108.1239 108.9133 120.0401 121.5021 118.4578 123.7142 118.2328 118.0505 120.6743 118.9998 120.3211 120.631 119.5952 119.7409 126.7085 120.2125 113.074 118.467 117.2182 124.2931 120.9085 120.9459 118.1412 120.8455 117.8171 121.2338 122.6273 121.9891 115.3797 117.2383 123.5384 119.2225 117.7893 121.8076 120.4008 116.7564 118.1277 125.1145 120.1972 118.7215 121.0784 115.9467 121.6712 122.379 121.7293 119.0888 119.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2 2 4 4 5 5 15 15 15 16 16 16 12 12 16 16 12 12 15 15 19 19 19 12 12 19 19 16 16 40 40 41 41 42 42 43 43 24 24 44 44 23 23 44 44 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 13 13 13 6 6 18 18 6 6 17 17 15 15 36 36 15 15 37 37 22 22 23 23 21 21 23 23 21 21 22 22 11 11 27 27 11 11 25 25 24 24 45 45 1 1 25 25 24 24 46 46 26 26 47 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 26 26 26 26 26 26 12 12 12 12 12 12 15 15 15 15 16 16 16 16 12 12 12 19 19 16 16 19 19 16 16 16 16 19 19 19 19 23 23 23 23 24 24 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 25 28 25 28 25 28 7 13 14 7 13 14 17 18 17 18 8 9 8 9 6 13 14 8 10 6 9 7 10 6 8 6 8 7 8 7 8 3 20 3 20 25 27 25 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 21 36 21 36 22 37 22 37 20 38 20 38 20 39 20 39 17 38 17 38 18 39 18 39 3 11 3 11 26 45 26 45 29 46 29 46 1 28 1 28 29 47 29 47 28 48 28 48 27 48 27 -90.0954 90.3155 19.733 -159.856 159.4352 -20.1539 -142.9612 -25.2661 97.4932 37.7375 155.4326 -81.8081 127.1135 -52.9774 -53.627 126.2821 -18.0918 161.3201 162.5915 -17.9965 -32.6301 -152.0779 86.6425 7.7372 -173.1357 -8.4598 172.1272 15.2238 -163.9563 177.201 -3.3532 -9.6543 169.7915 -176.3489 2.8904 1.9016 -178.859 4.7064 -176.0002 -173.0891 6.2042 -179.8834 0.4526 -2.0746 178.2614 -171.373 -54.273 68.7312 -51.8978 65.2023 -171.7935 67.7035 -175.1964 -52.1923 175.4061 -64.6 56.9253 55.3722 175.3661 -63.1086 -62.9821 57.0117 178.537 179.973 -0.8249 0.0612 179.2632 179.2566 -2.8346 -0.8329 177.0759 1.0611 -179.7138 -178.1304 1.0947 0.4956 176.8384 -177.4101 -1.0673 -1.3874 179.3663 -179.765 0.9887 0.6112 -175.6058 178.8649 2.648 18.1999 -161.0983 -160.0738 20.6279 -179.6666 0.8907 0.0125 -179.4302 179.7511 -0.8552 0.0934 179.4871 -179.5222 0.0348 -0.0713 179.4857 179.3726 -0.0055 -0.1789 -179.5569 -0.2505 179.8086 -179.6297 0.4294 0.2832 -179.7759 179.6564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 399.2944031999997 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.582230 0.000000 6.901586 7.399921 0.000000 1.432129 2.366674 7.199519 0.000000 1.429987 2.367703 7.812903 2.515838 0.000000 11.090717 11.456052 6.464045 10.565841 12.374597 0.000000 12.618277 12.994991 8.809762 11.863592 13.931736 2.508909 0.000000 13.452036 13.867366 8.433717 12.911625 14.706762 2.426450 2.444466 0.000000 12.397386 12.813188 6.595329 12.085859 13.582754 2.431409 4.212918 2.346124 0.000000 14.745678 15.208916 10.417540 14.015304 16.014146 4.151357 2.363456 2.377858 4.691005 0.000000 5.117930 5.651689 2.306543 5.135723 6.249312 6.447502 8.447672 8.726357 7.377515 10.381115 0.000000 11.307396 11.628251 7.546508 10.611328 12.638688 1.559823 1.465623 2.909520 3.848500 3.720521 7.101051 0.000000 10.277969 10.699602 7.278999 9.468890 11.590497 2.511398 2.424527 4.145466 4.857203 4.640604 6.450597 1.531754 0.000000 11.459792 11.571740 7.954020 10.789647 12.843944 2.484136 2.445547 3.761193 4.565578 4.566196 7.431144 1.536857 2.552295 0.000000 9.814936 10.208579 5.052956 9.383598 11.072838 1.436880 3.793145 3.713990 2.862922 5.513434 5.044549 2.591096 2.877960 3.303734 0.000000 12.291957 12.693106 7.119419 11.828003 13.537317 1.417279 2.807965 1.336041 1.406766 3.574064 7.471925 2.556483 3.696745 3.415667 2.487997 0.000000 9.596252 10.169022 4.386839 9.246867 10.752302 2.472920 4.676263 4.248792 2.983630 6.070976 4.692733 3.699480 3.717426 4.652887 1.409302 3.043978 0.000000 8.967392 9.189840 4.679932 8.571308 10.280217 2.455661 4.565130 4.827227 3.968202 6.548311 4.366453 3.149094 3.268529 3.279344 1.409198 3.636188 2.441920 0.000000 13.512345 13.930080 9.129991 12.832535 14.796280 2.770258 1.321572 1.431211 3.640464 1.400134 9.079447 2.430563 3.536953 3.357569 4.160386 2.355869 4.845642 5.157270 0.000000 7.497905 7.955667 2.399996 7.345731 8.662272 4.231690 6.479181 6.407582 4.951230 8.242566 2.428394 5.181111 4.896067 5.641938 2.794895 5.117178 2.422137 2.420878 6.923562 0.000000 8.493680 9.112463 3.061692 8.281075 9.589581 3.742142 5.969333 5.624023 4.123859 7.455504 3.505188 4.870700 4.654916 5.661819 2.423356 4.383605 1.392785 2.806366 6.225054 1.402890 0.000000 7.773820 8.005348 3.470237 7.515600 9.054255 3.731136 5.880819 6.072514 4.885331 7.846608 3.053328 4.466390 4.300754 4.603743 2.423777 4.814213 2.807216 1.392749 6.468961 1.401569 2.431829 0.000000 6.462394 6.959962 1.213701 6.543940 7.524008 5.725355 7.954981 7.867152 6.273188 9.716603 1.415626 6.645976 6.249038 7.043874 4.288642 6.567855 3.778189 3.796196 8.409536 1.494524 2.493143 2.520924 0.000000 4.005737 4.602851 2.906990 4.338564 5.009821 7.876141 9.853143 10.147874 8.740473 11.796345 1.428779 8.505007 7.794605 8.792824 6.471192 8.888180 6.068150 5.759209 10.502305 3.804400 4.814197 4.417369 2.532940 0.000000 2.694695 3.391448 4.299320 2.937177 3.848858 8.626625 10.381512 10.963599 9.765185 12.433514 2.427949 9.039245 8.159933 9.271099 7.285408 9.754951 7.004064 6.493641 11.161154 4.832687 5.854020 5.230614 3.770758 1.409519 0.000000 1.726255 2.566979 5.254808 2.606330 2.612818 10.013933 11.774241 12.343051 11.085858 13.822665 3.709757 10.433220 9.537152 10.641014 8.661457 11.124463 8.335667 7.860599 12.554389 6.137976 7.134405 6.571364 4.949799 2.422194 1.395962 0.000000 4.523019 5.084931 2.789369 5.204941 5.221025 8.711272 10.846128 10.880586 9.243408 12.675629 2.490811 9.510804 8.920940 9.813153 7.277037 9.585266 6.734204 6.639864 11.380409 4.490817 5.385977 5.267530 3.018192 1.411432 2.440903 2.796777 0.000000 2.708672 3.348996 5.198576 3.867777 2.990071 10.681403 12.612391 12.950752 11.488026 14.576438 4.234764 11.264132 10.471899 11.494753 9.277938 11.688287 8.832158 8.525936 13.294343 6.586895 7.533118 7.170689 5.218710 2.806850 2.429370 1.395049 2.428039 0.000000 4.007096 4.564028 4.125635 5.007081 4.377611 10.084126 12.179117 12.267695 10.631964 14.035641 3.750448 10.837976 10.186730 11.110216 8.652609 10.975325 8.110194 7.979511 12.745033 5.874166 6.757472 6.599875 4.409025 2.424635 2.802224 2.414237 1.392807 1.401255 0.000000 10.713674 11.114671 8.273275 9.790930 12.031409 3.470369 2.576771 4.740837 5.797087 4.711095 7.266532 2.164934 1.102335 2.891413 3.970598 4.538617 4.803671 4.254610 3.832462 5.903196 5.711957 5.254239 7.200624 8.554516 8.777461 10.125813 9.750375 11.147184 10.968751 0.000000 10.256146 10.832129 7.102511 9.455446 11.505020 2.715452 2.766019 4.150617 4.760632 4.621793 6.367588 2.191259 1.097684 3.508569 2.943120 3.708390 3.364960 3.647352 3.627223 4.805547 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4.366829 6.594107 7.071966 2.077131 8.778828 7.965795 8.365026 10.230348 12.441402 13.154720 14.541827 13.272977 15.296387 14.663009 4.687307 4.912401 5.904779 4.568521 5.747523 4.535912 6.111929 7.021609 8.560022 9.184363 5.662601 6.448040 1.774066 0.000000 5.151718 5.661818 3.224134 4.905921 6.559660 6.214228 8.171446 8.559754 7.254564 10.189632 1.022043 6.834436 6.194787 7.218450 4.877745 7.300295 4.874928 3.860934 8.855850 2.542492 3.907178 2.525052 2.072515 2.072209 2.530150 3.922051 3.382410 4.788308 4.530479 7.036540 6.150495 5.297697 7.928368 6.447153 7.867640 5.898222 4.368715 4.420748 2.033241 8.195343 6.482655 10.766687 10.640552 0.000000 2.889340 3.573674 4.912409 2.636523 4.384729 8.393694 10.212795 10.768505 9.493822 12.338113 2.667145 8.840172 8.069364 9.038720 7.119989 9.525313 7.200261 5.971593 10.998740 4.855130 6.208097 4.723527 4.071420 2.205997 1.096279 2.170648 3.464278 3.464545 3.924905 8.756687 8.109502 7.067239 9.619950 8.151132 9.739899 8.220160 6.235966 6.610765 3.932721 10.432095 8.693272 12.965996 12.728939 2.328269 0.000000 5.732911 6.270333 2.153690 6.458789 6.502328 8.507989 10.691792 10.507966 8.748225 12.310156 2.740734 9.546272 9.092748 10.197441 7.087673 9.223938 6.358942 6.597694 11.076282 4.252192 4.965733 5.263909 2.768369 2.172205 3.438288 3.861215 1.091127 3.456873 2.183439 10.057529 8.736659 8.436423 11.062969 9.580576 10.657176 7.052592 7.418517 4.627704 5.233010 9.464763 7.889536 12.677329 12.890535 3.744400 4.362615 0.000000 2.948781 3.630754 6.346261 4.438061 2.729660 11.940559 13.976153 14.179628 12.541828 15.905713 5.377289 12.676457 11.973347 13.047144 10.538169 12.875999 10.164227 9.635616 14.598237 7.764946 8.854811 8.238506 6.379194 3.964191 3.470365 2.184962 3.466963 1.093349 2.202486 12.756106 11.796173 11.078216 13.743667 12.213149 13.644928 11.018676 10.133112 8.758366 7.677472 13.347718 11.642293 16.409572 16.383435 5.857279 4.353114 4.374836 0.000000 4.987963 5.540445 4.658283 6.209337 5.171499 10.929717 13.086196 12.983369 11.200795 14.780684 4.662143 11.893441 11.341865 12.457646 9.502716 11.688036 8.845125 8.873146 13.531374 6.644246 7.455757 7.485025 5.148470 3.444188 3.923648 3.387721 2.164929 2.169518 1.094492 12.247110 11.017561 10.596967 13.276811 11.752783 12.954250 9.551987 9.585147 7.112121 7.222120 11.908570 10.310700 15.169935 15.337151 5.497730 5.019388 2.505557 2.533459 0.000000 0.4022585 0.0442783 0.0413858 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= 303 303 303 303 304 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 16662 LenP2D= 50772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.57D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 310 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1746.52989301838 -1746.69771723153 -0.167824213155 -1746.69429279653 0.003424435004 -1744.38579025660 2.308502539932 -1744.38593327382 -0.000143017228 -1734.39396369992 9.991969573907 -1728.58045289060 5.813510809317 -1721.60490229871 6.975550591893 -1745.92926842522 -24.324366126509 -1747.07240554739 -1.143137122174 -1747.24556608991 -0.173160542523 -1747.36259083686 -0.117024746945 -1747.40358396105 -0.040993124188 -1747.40913412314 -0.005550162097 -1747.41021187898 -0.001077755840 -1747.41030344816 -0.000091569180 -1747.41031441510 -0.000010966935 -1747.41031647496 -0.000002059857 -1747.41031694222 -0.000000467266 -1747.41031705785 -0.000000115624 -1747.41031714090 -0.000000083055 -1747.41031724986 -0.000000108956 -1747.41031729396 -0.000000044107 -1747.41031730182 -0.000000007853 -1747.41031730404 -0.000000002225 -1747.41031730428 -0.000000000240 -1747.41031730434 -0.000000000055 -1747.41031730 27 1.742334431301e+03 -9.611969128284e+03 3.364391097658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 1.93211624e+00 -8.33268306e-01 1.52176341e+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 43 44 45 46 47 48 16 9 8 8 8 7 7 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 1 1 1 1 1 1 0.054444500 -0.072302939 0.048750245 -0.028547929 0.092518024 0.105676821 -0.015005382 -0.061495020 0.035835075 0.118992410 0.095671623 -0.127487375 -0.176792250 -0.074781428 -0.059016002 0.006257245 -0.018626142 -0.001680341 0.006140198 0.000295744 -0.005607663 0.003898750 -0.000393896 -0.005955020 0.004259540 0.015133687 -0.001105296 -0.007583602 0.004213278 0.012266609 -0.009484705 0.000249684 0.000748882 0.007491435 -0.007010114 0.007878555 -0.000931494 0.005365437 -0.009533942 0.003667631 0.011443316 0.000015509 0.017638800 0.005450486 0.004059154 0.000522643 0.004603491 -0.003471081 0.005533283 -0.005637742 -0.005243301 0.002457053 0.006870303 0.003094416 -0.011220342 -0.004988238 0.004366451 -0.009739455 -0.004145525 -0.000255266 -0.001246453 -0.010045003 -0.000930298 -0.007147034 0.007699842 0.000536814 0.010860696 0.058820754 -0.036171550 0.016463520 0.003573322 -0.000539774 0.007174914 0.006477569 -0.003223671 0.031344756 -0.036486120 0.028103739 0.007896027 -0.012422777 0.010128770 -0.019633929 -0.005058050 0.002444300 -0.006848496 -0.001986017 0.000144174 0.002770230 0.001488296 0.002872495 0.001226632 -0.005074800 -0.000002681 -0.006173728 0.000968962 0.003196264 0.000346240 0.002396836 -0.002972172 -0.001341646 0.003064660 -0.000627367 0.003704129 -0.004171476 0.002642425 0.001340086 0.000872430 0.000145848 -0.003149483 -0.005105654 0.001185553 -0.000989701 -0.000886818 -0.000237912 -0.002122560 0.001715614 0.001537574 0.005809604 -0.000530968 -0.005623227 -0.011397934 0.000082565 0.002084026 0.001871610 -0.009075953 0.003849727 -0.001752709 0.006363525 -0.007929324 0.002421021 -0.002010325 0.001562472 0.000116978 0.001104979 -0.000781911 -0.002248199 0.005439997 -0.004191596 -0.000357346 0.001235421 -0.001079482 -0.000935553 -0.000884839 0.000540352 0.176792250 0.029895275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1747.52478989847 -1747.52481880833 -0.000028909854 -1747.52481882757 -0.000000019243 -1747.52481896417 -0.000000136602 -1747.52481907075 -0.000000106575 -1747.52481914838 -0.000000077627 -1747.52481915032 -0.000000001946 -1747.52481915043 -0.000000000107 -1747.52481915037 0.000000000058 -1747.52481915043 -0.000000000056 -1747.52481915 10 1.740153622515e+03 -9.503906243923e+03 3.312187163914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. (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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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74109 1.22730 0.97834 1.00459 1.17511 0.53237 1.79702 1.79743 1.79520 0.20782 0.20850 0.20970 0.71470 0.71165 0.66598 0.29133 0.39992 0.45947 1.13116 0.86131 1.02621 0.95771 1.38977 1.36022 1.09718 0.54617 0.53771 0.43793 1.13251 0.85918 0.97208 0.86783 1.31334 1.03621 1.02868 0.44055 0.22788 0.38161 1.13290 0.85881 0.98878 1.01198 1.11039 1.04876 1.09255 0.42663 0.39176 0.42105 1.13291 0.85879 0.99011 1.01191 0.89337 1.20580 1.15056 0.30941 0.47321 0.44842 1.15915 0.83103 0.80916 0.75759 0.94142 1.07174 1.07133 0.08770 0.27592 0.30393 1.15969 0.83043 0.87096 0.74951 0.89508 0.99548 1.05307 0.00136 0.25424 0.27367 1.15963 0.83048 0.87200 0.72908 0.97625 0.99547 0.99629 0.10151 0.31239 0.18629 1.15905 0.83135 0.81959 0.73407 1.00369 1.12770 1.02795 0.19917 0.41941 0.30222 1.15906 0.83136 0.82068 0.72629 0.96838 1.13028 1.05619 0.21468 0.41660 0.28750 1.15912 0.83111 0.82100 0.76151 0.96370 1.00456 1.15525 0.13577 0.20105 0.45672 1.17459 0.81389 0.74912 0.48907 0.83168 0.80005 0.84084 0.00753 0.01350 0.08992 1.17423 0.81421 0.72673 0.70092 0.90877 0.93508 0.87508 0.17561 0.25002 0.16429 1.17427 0.81423 0.72804 0.68354 0.91900 0.87634 0.91020 0.21090 0.15066 0.20717 1.17440 0.81402 0.76103 0.37167 0.83537 0.93152 0.79737 -0.10808 -0.14704 0.19738 1.17443 0.81433 0.78262 0.17636 0.89362 0.81207 0.82338 0.07190 0.14065 0.10157 1.17437 0.81398 0.75111 0.55487 0.94158 0.91376 0.76252 0.11528 0.10118 0.23458 1.17436 0.81397 0.75131 0.54232 0.91155 0.93628 0.77202 0.04298 0.20017 0.23758 1.17443 0.81437 0.78169 0.24051 0.85845 0.83596 0.83883 0.02321 0.18806 0.26073 1.17432 0.81390 0.74912 0.48926 0.89549 0.91388 0.80579 -0.07199 -0.26337 0.22178 1.17439 0.81398 0.75349 0.58175 0.91625 0.95335 0.73788 0.03164 0.16734 0.21827 1.17437 0.81399 0.74843 0.57610 0.93098 0.91415 0.76908 0.15115 0.03371 0.24010 1.17452 0.81395 0.78923 0.25181 0.89807 0.84519 0.74610 0.10436 0.07223 0.16823 1.17440 0.81409 0.76797 0.29758 0.82036 0.94191 0.80674 -0.11228 -0.22433 0.17507 1.17429 0.81402 0.74384 0.59407 0.90407 0.93689 0.80131 0.08350 0.18215 0.22212 1.17445 0.81386 0.75521 0.59285 0.89423 0.82134 0.86062 -0.06846 -0.04552 0.25066 1.17437 0.81405 0.75659 0.56346 0.93506 0.92833 0.75305 0.04581 0.15215 0.21756 1.17436 0.81409 0.75367 0.55503 0.96695 0.88227 0.77125 0.18303 -0.03545 0.19538 1.17442 0.81409 0.75793 0.54068 0.92005 0.92871 0.75300 -0.03436 0.10162 0.22890 0.50767 0.24351 0.50914 0.25248 0.51423 0.26746 0.50733 0.25360 0.51341 0.29086 0.50989 0.25139 0.51229 0.21631 0.51492 0.23121 0.50910 0.21421 0.51697 0.26877 0.48611 0.17315 0.48897 0.16872 0.48982 0.18517 0.49049 0.18840 0.49589 0.17852 0.50582 0.21351 0.50202 0.17385 0.50599 0.20440 0.51244 0.23880 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 43 44 45 46 47 48 S F O O O N N 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 H H H H H H 1.082461 -0.345360 -0.259887 -0.483607 -0.474488 -0.308967 -0.083491 -0.159378 -0.624197 -0.611022 -0.489791 0.189806 -0.724946 -0.674350 0.372363 0.209060 -0.363242 -0.382557 -0.016236 0.271814 -0.348352 -0.352067 0.136303 0.538506 -0.456251 -0.049242 -0.340447 -0.260568 -0.185044 0.248820 0.238385 0.218312 0.239062 0.195727 0.238726 0.271401 0.253870 0.276686 0.214256 0.340741 0.342307 0.325017 0.321113 0.325589 0.280671 0.324132 0.289606 0.248757 0.00000 2.22163993e+00 -1.28768205e+00 7.69567939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6468 -3.2730 1.9560 6.8136 -215.5291 -182.9533 -180.1856 22.5449 0.7447 -0.5220 -22.6398 9.9361 12.7037 22.5449 0.7447 -0.5220 691.9997 -44.9563 100.7481 103.5673 -319.5841 71.6300 93.3978 -27.4839 38.6476 -23.5105 -29121.5203 -2651.6270 -912.5100 1562.1239 -1187.0109 329.5579 313.4517 -369.6970 260.0301 -5223.0322 -4967.5989 -609.8471 57.6572 -173.1006 26.5167 0 -1747.5248192 4.543E-9 2.4E-5 -16.8321087,7.3872117,9.444897,16.7615886,0.5536603,-0.388087 C01 [X(C18H19F1N6O3S1)] 2.2216399 -1.2876821 0.7695679 @ 0.000022918 -0.000070518 -0.000094406 -0.000001987 0.000023527 0.000048077 0.000005301 -0.000035420 0.000013745 -0.000019244 -0.000020561 0.000008462 0.000037635 0.000008240 0.000012859 0.000062372 -0.000031513 0.000071060 -0.000037404 0.000028666 -0.000039923 0.000042172 0.000008312 -0.000020274 -0.000002344 -0.000009906 0.000021622 0.000004904 0.000019321 0.000008762 0.000038572 -0.000039947 0.000002011 0.000020759 0.000026985 -0.000028556 -0.000004915 -0.000009502 -0.000009923 -0.000003055 -0.000011775 -0.000001464 -0.000021653 0.000014010 -0.000008765 -0.000086049 0.000032565 -0.000019082 -0.000009177 0.000009642 0.000005511 0.000024384 -0.000004315 0.000003861 0.000017840 -0.000052164 0.000065802 0.000033454 -0.000020777 -0.000003610 -0.000022725 0.000001961 0.000002263 -0.000031899 -0.000024380 0.000001834 -0.000028226 0.000089893 -0.000009158 -0.000023787 0.000010173 0.000000356 -0.000005970 -0.000007630 -0.000001108 -0.000031970 0.000062538 -0.000012974 0.000001169 0.000001021 0.000001847 0.000010297 -0.000016772 0.000000342 -0.000013242 0.000014955 0.000000922 0.000002163 -0.000008307 -0.000005758 0.000001417 -0.000001494 0.000001867 0.000006802 -0.000007989 0.000000081 0.000002759 0.000001931 -0.000003403 0.000008552 -0.000006064 -0.000013691 -0.000003909 0.000000075 -0.000014217 -0.000001286 -0.000002451 0.000004636 -0.000000829 0.000000287 -0.000000061 0.000002530 0.000003384 0.000011758 0.000006332 0.000007670 -0.000008693 -0.000002142 0.000017296 -0.000003651 0.000008322 0.000002978 -0.000003582 -0.000006345 -0.000003441 -0.000005941 -0.000008159 -0.000010283 0.000009111 -0.000000744 0.000001701 0.000002729 0.000005161 -0.000002795 -0.000001691 0.000000552 0.000003892 0.000010000 -0.000001595 0.000005696 -0.000002712 0.000002290 0.000001289 0.000003124 399.2944031999997 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000270817 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H19FN6O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.2944031999997 0 1 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-311.inp" -scrdir="/scratch/" chk=000270817-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 000270817 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 32 19 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000054 0.100977 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.790407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2704.0406593202 336 784 336 109 109 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 48 48 48 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 0 0 0 0 0 0 399.2944031999997 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.858481 0.000000 7.082832 7.580646 0.000000 1.607917 2.763298 7.408690 0.000000 1.605504 2.769249 8.122076 2.817095 0.000000 11.281025 11.546327 6.499671 10.725215 12.745280 0.000000 13.078673 13.473582 8.694745 12.312388 14.534150 2.481510 0.000000 13.649031 13.840006 8.412321 13.126046 15.111035 2.414351 2.450125 0.000000 12.297841 12.349119 6.700196 12.003774 13.731027 2.389113 4.174265 2.326692 0.000000 15.222954 15.570658 10.206627 14.544619 16.665912 4.085704 2.347273 2.333459 4.630827 0.000000 5.211346 5.736489 2.348072 5.262964 6.492664 6.567440 8.641431 8.826800 7.348315 10.535783 0.000000 11.706795 12.040312 7.629473 10.951272 13.189965 1.555750 1.473293 2.850045 3.754467 3.673403 7.359669 0.000000 10.883065 11.409069 7.305200 10.028677 12.316889 2.535672 2.424698 4.238962 4.919370 4.740780 6.796188 1.540758 0.000000 11.844876 11.986280 8.400510 11.021583 13.390532 2.527205 2.467478 3.471335 4.274367 4.335043 7.851711 1.553233 2.562584 0.000000 9.997545 10.297056 5.106729 9.539805 11.434580 1.427766 3.750735 3.692880 2.826121 5.433835 5.164814 2.627574 2.935461 3.480336 0.000000 12.394849 12.565500 7.151506 11.933425 13.852140 1.404027 2.794766 1.333776 1.379762 3.520411 7.539650 2.500510 3.773193 3.206851 2.469400 0.000000 10.004077 10.414715 4.247899 9.719039 11.337975 2.472312 4.592555 4.250098 3.078072 5.960418 4.893825 3.759852 3.900188 4.827230 1.426437 3.075822 0.000000 8.847478 9.061304 4.867703 8.330867 10.340864 2.486984 4.611303 4.824252 3.861251 6.535091 4.334467 3.229018 3.232175 3.605934 1.422629 3.612799 2.447969 0.000000 13.885876 14.200711 8.999782 13.224695 15.343171 2.723280 1.325593 1.415295 3.590716 1.381718 9.222608 2.387269 3.609278 3.166720 4.100823 2.321102 4.764299 5.161285 0.000000 7.600957 8.002509 2.423819 7.445485 8.931355 4.288666 6.490561 6.442536 4.982698 8.207951 2.456298 5.308037 5.024696 6.000554 2.861018 5.159549 2.457015 2.460148 6.916820 0.000000 8.910239 9.371555 2.851745 8.776353 10.176082 3.759122 5.906157 5.632034 4.206328 7.356078 3.717910 4.958219 4.838366 5.917067 2.458949 4.416834 1.403317 2.820587 6.158703 1.420943 0.000000 7.584535 7.840078 3.708127 7.203624 9.046822 3.771503 5.920011 6.081238 4.817217 7.829765 2.937293 4.569074 4.312942 4.975375 2.458634 4.811394 2.819802 1.407389 6.472049 1.421362 2.442276 0.000000 6.567313 7.042955 1.269171 6.663394 7.780127 5.785495 7.961025 7.898254 6.314880 9.666750 1.406372 6.782942 6.383021 7.445508 4.358393 6.611436 3.799080 3.861829 8.394406 1.499319 2.493167 2.582563 0.000000 4.125363 4.740865 2.965426 4.520714 5.265366 7.980679 10.045144 10.227861 8.682257 11.945831 1.414624 8.759224 8.144899 9.212812 6.576004 8.933638 6.249391 5.723146 10.636146 3.823691 5.001211 4.320771 2.536685 0.000000 2.796438 3.539700 4.366422 3.115721 4.100018 8.739469 10.681283 11.069180 9.642307 12.717030 2.421531 9.338590 8.619836 9.642968 7.391265 9.792453 7.272564 6.357881 11.385750 4.845715 6.132631 5.009394 3.771578 1.421803 0.000000 1.871979 2.809252 5.307035 2.866179 2.874156 10.124322 12.075442 12.439388 10.951634 14.102865 3.692481 10.737129 9.999915 11.030814 8.764329 11.153822 8.582900 7.745918 12.774960 6.146921 7.383704 6.387142 4.945087 2.415350 1.399114 0.000000 4.641971 5.233882 2.880423 5.409161 5.443162 8.832486 10.972014 10.958022 9.267428 12.732071 2.502512 9.752030 9.204518 10.301972 7.405386 9.659632 6.848988 6.728027 11.458465 4.549510 5.491504 5.335495 3.071423 1.425747 2.456335 2.770161 0.000000 2.819293 3.562436 5.327367 4.111523 3.162108 10.848584 12.892129 13.088104 11.467295 14.813780 4.284564 11.595521 10.911948 11.984763 9.445274 11.786125 9.078194 8.553454 13.506009 6.673819 7.777884 7.154190 5.298539 2.871046 2.486670 1.402857 2.466840 0.000000 4.119967 4.740420 4.235872 5.231460 4.561357 10.222031 12.344201 12.361801 10.651833 14.133517 3.775719 11.107285 10.512644 11.613753 8.796612 11.059836 8.258391 8.065351 12.856021 5.947468 6.898499 6.661997 4.478032 2.458361 2.829210 2.388211 1.410096 1.414080 0.000000 11.500649 12.067111 8.328147 10.530797 12.923264 3.467779 2.556037 4.780060 5.810154 4.796167 7.701043 2.140225 1.101928 2.827135 4.024832 4.565858 4.981048 4.249829 3.873884 6.067190 5.913986 5.307304 7.381842 9.010136 9.381146 10.742235 10.116854 11.713916 11.390315 0.000000 10.910881 11.567296 6.900127 10.132295 12.276553 2.732879 2.718097 4.375910 4.979595 4.804936 6.635302 2.184592 1.103115 3.518592 2.932961 3.895552 3.504399 3.497407 3.763690 4.798845 4.406127 4.392573 6.099875 7.971441 8.557122 9.915917 8.927193 10.734530 10.246638 1.782470 0.000000 9.864969 10.362662 6.789811 8.981914 11.321184 2.893855 3.410921 4.956331 5.225266 5.739057 5.989845 2.220434 1.101928 2.799516 2.853098 4.263607 3.903381 2.650760 4.527849 4.469792 4.590883 3.581594 5.752704 7.305190 7.676722 9.054125 8.447610 10.027933 9.717236 1.792001 1.799336 0.000000 12.373027 12.559542 9.309978 11.434683 13.912962 3.483449 2.665635 4.159843 5.293253 4.470338 8.630518 2.176313 2.818054 1.103563 4.448417 4.139630 5.764193 4.519276 3.530738 6.896113 6.844508 5.837440 8.314601 9.966815 10.299105 11.677081 11.113052 12.695333 12.398854 2.636066 3.837331 3.130936 0.000000 10.915338 10.983417 7.914347 10.088997 12.480699 2.831254 3.441217 4.262901 4.538999 5.392010 7.139310 2.218588 2.820570 1.105414 3.357853 3.702598 4.780651 3.047135 4.158463 5.503415 5.670973 4.317414 6.875954 8.456283 8.797003 10.168820 9.601959 11.166837 10.872129 3.217099 3.816070 2.607569 1.793003 0.000000 12.545840 12.572102 8.811750 11.799302 14.105205 2.741962 2.751321 3.004361 3.864151 4.060593 8.432541 2.196622 3.518639 1.104487 3.849406 2.922919 5.134191 4.117081 2.979809 6.472332 6.293606 5.502268 7.931790 9.798056 10.294563 11.675576 10.823190 12.579180 12.149607 3.819964 4.356292 3.821792 1.787752 1.798142 0.000000 10.994230 11.447178 4.904611 10.733329 12.286194 2.686372 4.455579 3.871661 2.912939 5.451289 5.847790 3.964737 4.248779 5.191130 2.178682 2.904118 1.094559 3.437797 4.411722 3.448927 2.172155 3.914227 4.665065 7.161034 8.244393 9.525137 7.642833 9.943446 9.044539 5.255999 3.702787 4.509658 6.088335 5.358447 5.392665 0.000000 9.065916 9.169398 5.825675 8.419588 10.612187 2.722290 4.521653 4.924352 4.235190 6.534399 4.999137 3.057799 3.154249 2.970200 2.180801 3.843536 3.440965 1.093419 5.161316 3.446743 3.913236 2.168665 4.746992 6.326331 6.768924 8.149613 7.439185 9.072848 8.719311 4.013624 3.743130 2.466814 3.821579 2.176617 3.526120 4.343855 0.000000 9.151269 9.691720 2.503065 9.161971 10.300891 4.648650 6.682575 6.283684 4.813933 7.944586 4.003054 5.873682 5.730655 6.924996 3.456544 5.142266 2.178896 3.915115 6.843048 2.164426 1.094699 3.426675 2.648774 5.106605 6.367680 7.507622 5.323758 7.715564 6.693559 6.779740 5.158689 5.556930 7.843875 6.737211 7.267805 2.518897 5.007611 0.000000 6.766220 6.911317 4.073096 6.337069 8.285124 4.635902 6.680384 6.946844 5.694852 8.679580 2.684473 5.258942 4.927518 5.415461 3.436014 5.696187 3.915649 2.150999 7.306267 2.200568 3.448964 1.097490 2.851492 3.919378 4.353138 5.723575 5.094619 6.620008 6.313560 5.819550 5.146436 4.033149 6.199999 4.584210 5.971787 5.010112 2.462111 4.348043 0.000000 13.208146 13.213639 7.424086 12.961507 14.627856 3.294815 4.712028 2.479060 1.017218 4.672075 8.235129 4.534145 5.786172 4.991487 3.830786 2.049148 3.946032 4.871746 3.873933 5.880953 5.028470 5.791838 7.149385 9.538498 10.540393 11.825319 10.043411 12.283528 11.416049 6.613281 5.823437 6.172893 5.953016 5.350485 4.420396 3.599723 5.213716 5.505812 6.657741 0.000000 11.453071 11.448423 5.901658 11.231454 12.879521 2.620883 4.803327 3.258590 1.016361 5.557476 6.531415 4.101838 5.090637 4.539941 2.547720 2.106432 2.732940 3.350190 4.423374 4.247780 3.617468 4.113745 5.512062 7.830164 8.801008 10.085327 8.394513 10.576432 9.762709 6.070304 5.162141 5.188692 5.621889 4.560686 4.238615 2.856033 3.817732 4.261867 4.950030 1.766578 0.000000 15.854762 16.153215 10.546198 15.247757 17.293914 4.607615 3.253809 2.463835 4.637728 1.015423 11.046160 4.459672 5.617973 5.065537 5.922611 3.760097 6.327842 7.092147 2.073503 8.656409 7.720289 8.360101 10.095447 12.450655 13.290321 14.666360 13.162981 15.316839 14.571714 5.760752 5.636829 6.581885 5.294095 6.089060 4.625390 5.716560 7.144258 8.234821 9.242080 4.457436 5.628702 0.000000 15.596325 16.015948 10.812060 14.837852 17.028298 4.711303 2.559203 3.272356 5.558247 1.015807 11.037235 4.014708 4.853317 4.660517 6.036151 4.366829 6.594108 7.071966 2.077131 8.778827 7.965795 8.365026 10.230347 12.441402 13.154719 14.541827 13.272976 15.296387 14.663009 4.687307 4.912401 5.904778 4.568521 5.747523 4.535912 6.111929 7.021608 8.560022 9.184363 5.662602 6.448040 1.774066 0.000000 5.151718 5.661817 3.224134 4.905921 6.559659 6.214228 8.171447 8.559755 7.254565 10.189632 1.022043 6.834436 6.194787 7.218451 4.877745 7.300296 4.874928 3.860934 8.855850 2.542493 3.907179 2.525052 2.072515 2.072209 2.530149 3.922051 3.382410 4.788307 4.530479 7.036540 6.150496 5.297698 7.928368 6.447154 7.867640 5.898223 4.368716 4.420749 2.033242 8.195344 6.482655 10.766688 10.640552 0.000000 2.889340 3.573674 4.912409 2.636522 4.384728 8.393695 10.212795 10.768505 9.493823 12.338113 2.667146 8.840172 8.069364 9.038720 7.119989 9.525314 7.200261 5.971593 10.998741 4.855131 6.208098 4.723527 4.071421 2.205998 1.096279 2.170648 3.464278 3.464545 3.924905 8.756687 8.109502 7.067240 9.619950 8.151133 9.739899 8.220161 6.235967 6.610765 3.932721 10.432096 8.693272 12.965996 12.728939 2.328269 0.000000 5.732911 6.270333 2.153690 6.458788 6.502328 8.507989 10.691792 10.507965 8.748225 12.310156 2.740734 9.546272 9.092748 10.197441 7.087673 9.223939 6.358942 6.597694 11.076283 4.252193 4.965733 5.263909 2.768369 2.172205 3.438287 3.861215 1.091126 3.456872 2.183439 10.057528 8.736659 8.436424 11.062969 9.580577 10.657176 7.052592 7.418518 4.627703 5.233010 9.464764 7.889536 12.677329 12.890535 3.744400 4.362615 0.000000 2.948780 3.630754 6.346260 4.438061 2.729660 11.940559 13.976153 14.179628 12.541828 15.905713 5.377289 12.676457 11.973347 13.047144 10.538169 12.875999 10.164227 9.635615 14.598237 7.764946 8.854812 8.238506 6.379194 3.964191 3.470364 2.184961 3.466964 1.093349 2.202486 12.756106 11.796173 11.078216 13.743666 12.213149 13.644928 11.018676 10.133112 8.758366 7.677472 13.347719 11.642292 16.409572 16.383435 5.857278 4.353114 4.374836 0.000000 4.987963 5.540445 4.658282 6.209337 5.171500 10.929717 13.086196 12.983369 11.200795 14.780684 4.662143 11.893441 11.341865 12.457646 9.502716 11.688036 8.845125 8.873146 13.531374 6.644246 7.455757 7.485025 5.148470 3.444188 3.923648 3.387721 2.164929 2.169517 1.094493 12.247110 11.017560 10.596967 13.276811 11.752784 12.954250 9.551987 9.585147 7.112120 7.222120 11.908570 10.310699 15.169935 15.337151 5.497729 5.019388 2.505556 2.533459 0.000000 C18H19FN6O3S 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 0 0 0 0 0 0 399.2944031999997 AuxInfo=1/0/N:13,14,29,27,28,21,22,17,18,25,20,24,15,26,23,19,16,12,2,10,9,11,8,7,6,3,4,5,1/E:(1,2)(6,7)(8,9)(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1,27.1,28.1/rA:48SFO1O1O1NN2N2NNNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;;;;s6s7;s12;s12;s6;s6s8s9;s15;s15;s7s8s10;;s17s20;s18s20;s3s11s20;s11;s24;s1s25;s24;s26;s27s28;s13;s13;s13;s14;s14;s14;s17;s18;s21;s22;s9;s9;s10;s10;s11;s25;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4022585 0.0442783 0.0413858 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= 23436 NPrTT= 119981 LenC2= 16662 LenP2D= 50772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.57D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 311 311 311 311 311 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1746.58898721382 -1746.60313365877 -0.014146444954 -1717.29633913075 29.306794528023 -1743.79111487944 -26.494775748690 -1745.71422135057 -1.923106471129 -1747.33083273602 -1.616611385449 -1747.02002179630 0.310810939714 -1746.04540878627 0.974613010036 -1746.04559472322 -0.000185936951 -1739.29461251531 6.750982207913 -1705.71202832358 33.582584191722 -1738.53453533844 -32.822507014856 -1731.17274825980 7.361787078643 -1747.14814728249 -15.975399022690 -1747.11412073861 0.034026543879 -1747.24298835229 -0.128867613677 -1747.47795007347 -0.234961721189 -1747.50894668448 -0.030996611007 -1747.52031569635 -0.011369011871 -1747.52316234186 -0.002846645510 -1747.52408910000 -0.000926758143 -1747.52459685807 -0.000507758062 -1747.52467555632 -0.000078698255 -1747.52472312942 -0.000047573093 -1747.52476094893 -0.000037819516 -1747.52477674567 -0.000015796739 -1747.52478013600 -0.000003390332 -1747.52478048540 -0.000000349393 -1747.52478054819 -0.000000062800 -1747.52478055511 -0.000000006911 -1747.52478055574 -0.000000000637 -1747.52478055589 -0.000000000150 -1747.52478055591 -0.000000000021 -1747.52478056 33 1.740153785065e+03 -9.503906771679e+03 3.312187546738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 590000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 1.55D+03 2.08D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 5.25D+02 5.08D+00. 144 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 2.07D+00 3.93D-01. 144 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.76D-03 1.05D-02. 118 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 7.58D-07 6.46D-05. 18 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 7.66D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 9.04D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 715 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 555.858 17.658 272.922 4.753 -0.113 160.418 945.267 68.467 609.583 9.049 -3.258 317.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8552.200S 2018-03-16T15:16:23.000+01:00 -88.34271 -24.25932 -18.81360 -18.81297 -18.76643 -14.07618 -14.04781 -14.03202 -14.00291 -13.98219 -13.96086 -10.03738 -10.02460 -10.00170 -9.99419 -9.98895 -9.98549 -9.98093 -9.96287 -9.95577 -9.95038 -9.94930 -9.94816 -9.94198 -9.93954 -9.93652 -9.93550 -9.89011 -9.88700 -7.93343 -5.95332 -5.95184 -5.95050 -1.06195 -0.99880 -0.98124 -0.94086 -0.93181 -0.89908 -0.87525 -0.85271 -0.82898 -0.81219 -0.79320 -0.78542 -0.74640 -0.73361 -0.71199 -0.70976 -0.69130 -0.66424 -0.63747 -0.62734 -0.60643 -0.59941 -0.58516 -0.57744 -0.56485 -0.54726 -0.53419 -0.52779 -0.51166 -0.50384 -0.49523 -0.48116 -0.47404 -0.47259 -0.45858 -0.45560 -0.45094 -0.43804 -0.43228 -0.42820 -0.42699 -0.41884 -0.41670 -0.40976 -0.40396 -0.39766 -0.39432 -0.37852 -0.37653 -0.36634 -0.36494 -0.36060 -0.35716 -0.34423 -0.34164 -0.33221 -0.32952 -0.32803 -0.32446 -0.32116 -0.31532 -0.31396 -0.30725 -0.29042 -0.28468 -0.27783 -0.27557 -0.27386 -0.26074 -0.25595 -0.23706 -0.23520 -0.22461 -0.20892 -0.18904 -0.17952 -0.15529 -0.11097 -0.10694 -0.07536 -0.07084 -0.05986 -0.03715 -0.01834 -0.01030 -0.00250 0.02052 0.04515 0.05024 0.05885 0.06164 0.07074 0.07678 0.08063 0.08440 0.09419 0.10464 0.11011 0.11274 0.11408 0.11886 0.12315 0.12643 0.12730 0.13116 0.14026 0.14160 0.14642 0.16158 0.16481 0.16613 0.16938 0.17578 0.18139 0.18383 0.18725 0.19588 0.20367 0.20715 0.21257 0.21431 0.22704 0.23006 0.24099 0.24289 0.24635 0.25067 0.25326 0.25898 0.26799 0.27073 0.27489 0.28247 0.29104 0.29389 0.29754 0.30044 0.30595 0.31262 0.31722 0.32202 0.32621 0.32831 0.33513 0.33734 0.34215 0.34537 0.34637 0.35232 0.35717 0.35956 0.36299 0.36837 0.37165 0.37608 0.38211 0.38353 0.38726 0.38873 0.39339 0.39988 0.40459 0.41236 0.42274 0.42380 0.42899 0.43523 0.43676 0.43910 0.44397 0.45290 0.46216 0.47771 0.48338 0.48768 0.49296 0.49447 0.50441 0.50973 0.51799 0.53915 0.54615 0.54951 0.55932 0.56356 0.57358 0.57508 0.58030 0.58757 0.59367 0.60152 0.60538 0.60997 0.61846 0.62963 0.63409 0.64605 0.66315 0.66952 0.67832 0.68965 0.69944 0.70647 0.71538 0.72983 0.73720 0.74758 0.75177 0.76376 0.76975 0.77768 0.80578 0.81256 0.82180 0.82645 0.84333 0.84963 0.85693 0.86204 0.86976 0.88315 0.89185 0.90501 0.91055 0.91739 0.92258 0.92798 0.93967 0.94197 0.94472 0.95179 0.96828 0.97318 0.98251 0.99985 1.01161 1.01679 1.02936 1.03411 1.05403 1.06492 1.07718 1.07910 1.10558 1.12095 1.12697 1.14542 1.15929 1.17261 1.18027 1.19431 1.21361 1.23924 1.26388 1.27559 1.30293 1.30720 1.34096 1.35427 1.36858 1.38816 1.40480 1.41679 1.43598 1.46863 1.49383 1.51877 1.55214 1.70192 1.72428 4.97228 5.02443 5.06244 7.25812 22.24034 22.29886 22.41031 22.46134 22.48093 22.50690 22.52153 22.53853 22.55006 22.57356 22.60400 22.63185 22.63347 22.65090 22.65554 22.70191 22.73358 22.75742 31.44938 31.47229 31.47714 31.55316 31.56273 31.58413 41.39133 41.39870 41.53707 52.84963 191.48621 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 43 44 45 46 47 48 S F O O O N N 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 H H H H H H 1.082383 -0.345335 -0.259942 -0.483575 -0.474483 -0.308956 -0.083635 -0.159453 -0.624180 -0.611074 -0.489938 0.189876 -0.724747 -0.674410 0.372250 0.209003 -0.363172 -0.382544 -0.016059 0.271873 -0.348327 -0.352150 0.136496 0.538755 -0.456187 -0.049248 -0.340678 -0.260678 -0.185032 0.248771 0.238344 0.218258 0.239069 0.195735 0.238753 0.271446 0.253858 0.276688 0.214245 0.340741 0.342329 0.325024 0.321119 0.325602 0.280680 0.324145 0.289625 0.248734 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 S F O O O N N N N N N C C C C C C C C C C C C C C C C C C 1.082383 -0.345335 -0.259942 -0.483575 -0.474483 -0.308956 -0.083635 -0.159453 0.058890 0.035068 -0.164336 0.189876 -0.019374 -0.000852 0.372250 0.209003 -0.091726 -0.128686 -0.016059 0.271873 -0.071639 -0.137906 0.136496 0.538755 -0.175507 -0.049248 -0.016533 0.028947 0.063702 0.00000 -2.26987959e+00 1.39042014e+00 3.16242466e-01 5.55858409e+02 1.76575274e+01 2.72922368e+02 4.75286865e+00 -1.13031222e-01 1.60418098e+02 -4.7551 -0.0005 0.0007 0.0019 2.7929 4.2998 12.5464 18.0059 25.0236 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5333 17.9742 25.0155 31.6675 48.1736 55.6647 65.7011 76.4968 98.9857 106.4740 119.8832 139.8818 144.5016 154.3316 189.0120 200.3995 212.8302 220.5897 231.4800 240.9102 248.7905 258.4077 283.2310 302.1405 309.2730 314.8725 316.5285 326.5105 348.9251 365.2932 394.5047 396.0331 402.6567 412.5406 432.7447 434.9580 444.0410 465.3866 485.4493 502.6744 518.7872 520.7935 530.4963 538.4200 553.1073 562.2670 572.3305 583.4710 629.8598 633.3073 641.5651 656.9435 667.2815 680.9355 692.8271 720.4541 725.5913 758.9064 799.6552 808.9550 827.2241 839.0727 854.4251 861.1452 865.5137 873.3726 879.7336 914.7841 928.0787 932.9187 945.3121 962.0833 969.6896 990.7399 993.8277 994.3741 1004.8068 1009.6205 1031.1034 1058.0673 1089.1962 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