Gaussian 09 GINC-KIMIK2025 CBGUSER 000210510 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 303.6357999999998 0 1 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14807.inp" -scrdir="/scratch/" chk=000210510.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 000210510 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 35 16 16 16 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 18 12 13 14 43 16 17 7 9 10 8 11 15 8 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 16 37 38 39 40 41 42 18 19 20 21 44 22 45 22 46 47 1.7138 1.4434 1.4418 1.4396 0.9854 1.4524 1.3747 1.4995 1.501 1.5006 1.5002 1.497 1.4914 1.5451 1.111 1.1106 1.1106 1.1124 1.5358 1.1126 1.1114 1.5377 1.1111 1.1104 1.5424 1.1104 1.1124 1.104 1.1038 1.1036 1.1043 1.5375 1.1168 1.1028 1.102 1.1001 1.1112 1.0988 1.4118 1.4009 1.3931 1.398 1.0875 1.4005 1.0912 1.3981 1.0906 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 12 14 16 7 7 9 8 8 11 5 5 5 8 8 23 6 6 6 7 7 25 5 5 5 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 2 2 2 9 9 33 2 2 2 10 10 35 3 3 3 11 11 16 6 6 6 38 38 39 4 4 4 14 14 41 4 4 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 43 17 9 10 10 11 15 15 8 23 24 23 24 24 7 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 16 37 16 37 37 38 39 40 39 40 40 14 41 42 41 42 42 18 19 19 17 20 20 21 44 44 22 45 45 22 46 46 21 47 47 112.3073 109.148 118.4011 111.032 110.9001 109.5897 111.4955 111.3358 111.2145 107.7868 113.6709 109.6082 110.2301 109.359 106.136 107.3257 113.3799 111.3377 109.7566 109.6798 105.3489 108.6436 108.5416 112.9327 109.8234 109.8064 107.0538 108.4403 112.9798 108.4613 109.7487 109.7045 107.4669 107.2583 113.5881 109.9553 110.8039 108.8226 106.3521 110.5843 108.9057 102.4023 111.8072 112.2609 110.453 110.6932 102.4314 108.9306 112.2363 111.6588 110.483 109.7063 103.1938 108.1992 113.6835 111.7407 109.8601 108.8944 109.1607 114.8955 107.0404 108.1071 108.4607 107.4626 101.8162 112.2121 110.627 114.4717 109.5147 114.144 125.4767 120.3164 119.3893 120.3961 120.2145 118.9311 120.505 120.5505 119.4483 120.0264 120.5245 120.8245 119.3755 119.7995 120.2571 119.6409 120.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 13 13 13 12 12 12 43 43 43 17 17 17 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 15 15 15 8 8 8 15 15 15 8 8 8 11 11 11 5 5 5 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 11 11 11 37 37 37 4 4 19 19 4 4 18 18 1 1 17 17 17 17 44 44 18 18 45 45 19 19 46 46 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 13 13 13 14 14 14 16 16 16 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 33 34 10 35 36 11 16 37 14 41 42 18 19 8 23 24 8 23 24 12 27 28 12 27 28 13 29 30 13 29 30 7 25 26 7 25 26 14 31 32 14 31 32 38 39 40 38 39 40 6 25 26 6 25 26 6 25 26 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 3 16 37 3 16 37 3 16 37 4 41 42 4 41 42 4 41 42 1 20 1 20 21 44 21 44 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 -58.1653 65.0696 -177.9616 58.2936 178.1286 -64.8435 -53.8568 -175.3374 68.2788 -89.0591 154.6384 37.6337 155.6507 -27.2436 -80.892 41.5972 160.1713 157.0119 -80.4989 38.0751 177.7041 58.3204 -60.22 -59.4403 -178.8241 62.6355 -177.6853 60.4252 -58.6061 59.3811 -62.5085 178.4603 -134.8793 103.7461 -14.84 100.2761 -21.0986 -139.6846 83.1501 -39.6339 -158.6707 -151.9374 85.2785 -33.7583 -56.2561 -172.7964 65.1425 178.7419 62.2016 -59.8595 176.1477 -60.229 55.0582 51.5658 175.1892 -69.5236 -64.7566 58.8668 174.154 57.9587 -63.5787 171.6387 176.5374 55.0 -69.7826 -65.9999 172.4627 47.6801 -58.096 -171.8639 63.4474 65.7501 -48.0179 -172.7065 -176.3892 69.8429 -54.8457 80.3786 -164.6702 -39.6205 -155.1298 -40.1785 84.8712 -38.5334 76.4178 -158.5325 -148.9864 -38.6346 85.6621 92.2615 -157.3868 -33.0901 -33.788 76.5638 -159.1396 -3.7466 176.1679 178.9837 -1.1019 -176.2473 2.4285 0.693 179.3688 -179.1488 0.5425 0.9376 -179.3711 -0.1416 179.5779 -178.8169 0.9027 -0.3867 179.7654 179.9236 0.0757 -0.0124 179.8348 -179.7308 0.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 15242 LenP2D= 46686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.57D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00277 0.00338 0.00374 0.00456 0.00475 0.00556 0.00628 0.00744 0.00791 0.01155 0.01641 0.01803 0.01971 0.01994 0.02070 0.02082 0.02095 0.02112 0.02115 0.02128 0.02140 0.02363 0.02756 0.03077 0.04233 0.04290 0.04394 0.04609 0.04895 0.05050 0.05103 0.05189 0.05334 0.05437 0.05463 0.05584 0.05707 0.05969 0.06219 0.06264 0.06654 0.06945 0.07272 0.07743 0.08566 0.08819 0.08862 0.08909 0.08981 0.09073 0.09163 0.10816 0.11535 0.11607 0.11732 0.12401 0.12696 0.12941 0.13239 0.13973 0.15308 0.15548 0.15783 0.15947 0.15997 0.16003 0.16043 0.16067 0.16131 0.16787 0.18185 0.18563 0.19163 0.19464 0.20927 0.21401 0.21711 0.22081 0.22581 0.23606 0.23999 0.24777 0.24921 0.25875 0.26746 0.27572 0.27848 0.28365 0.28826 0.29092 0.30562 0.31501 0.31759 0.31963 0.32302 0.32373 0.32421 0.32455 0.32470 0.32490 0.32525 0.32536 0.32546 0.32593 0.32667 0.32774 0.32940 0.33218 0.33249 0.33265 0.33299 0.33359 0.33455 0.33480 0.33668 0.33983 0.34622 0.34743 0.34791 0.34994 0.35039 0.36817 0.38131 0.38269 0.39987 0.41040 0.42126 0.43601 0.45578 0.45692 0.46256 0.47874 0.52945 0.55808 RFO step: Lambda=-1.79021099D-08. 1 2 0.00061287 0.00000015 0.00000006 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 R45 R46 R47 R48 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 A84 A85 A86 A87 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 D116 D117 D118 D119 3.43468 2.78148 2.78255 2.76672 1.90981 2.79134 2.63448 2.80017 2.81207 2.81134 2.81908 2.82019 2.79989 2.91977 2.11514 2.09155 2.10451 2.08726 2.90582 2.08873 2.11565 2.90418 2.11524 2.09151 2.93118 2.10081 2.08993 2.10049 2.08338 2.08353 2.10052 2.90400 2.10198 2.08543 2.08586 2.10746 2.08201 2.08817 2.68792 2.68194 2.65429 2.67002 2.06638 2.67412 2.06768 2.66705 2.06985 2.06779 1.90943 1.78813 2.11641 1.97564 1.95573 1.91769 1.98267 1.96676 1.97572 1.96091 1.96286 1.87447 1.89959 1.89764 1.86478 1.94594 1.94513 1.88582 1.89661 1.91852 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0.00011 0.00010 0.00028 0.00025 0.00023 0.00016 0.00018 0.00016 0.00001 0.00003 0.00001 -0.00013 -0.00014 -0.00015 0.00000 -0.00002 -0.00002 -0.00003 -0.00008 -0.00007 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00007 -0.00008 0.00019 0.00017 0.00018 0.00027 0.00025 0.00026 -0.00020 -0.00020 -0.00014 -0.00016 -0.00016 -0.00010 -0.00019 -0.00019 -0.00013 0.00002 0.00002 0.00004 0.00000 0.00000 0.00002 0.00004 0.00004 0.00006 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00008 0.00000 -0.00006 -0.00011 -0.00002 -0.00008 -0.00012 -0.00003 -0.00010 -0.00012 -0.00009 -0.00016 -0.00015 -0.00013 -0.00020 -0.00011 -0.00008 -0.00015 0.00017 0.00018 0.00009 0.00010 -0.00015 -0.00029 -0.00006 -0.00020 -0.00005 -0.00005 -0.00006 -0.00006 -0.00001 -0.00001 0.00012 0.00013 -0.00002 -0.00004 -0.00002 -0.00004 0.00005 0.00007 0.00005 0.00007 -0.00004 0.00000 -0.00002 -0.00006 0.00005 -0.00006 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00012 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00006 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00006 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00007 0.00001 0.00008 0.00003 -0.00001 -0.00005 -0.00011 0.00010 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00022 0.00021 0.00017 -0.00029 -0.00030 -0.00029 0.00016 0.00012 -0.00005 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00041 0.00037 0.00038 0.00038 0.00034 0.00035 -0.00002 0.00001 -0.00002 0.00000 0.00004 0.00000 0.00018 0.00017 0.00018 0.00018 0.00016 0.00018 -0.00009 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00010 -0.00009 -0.00006 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00006 0.00006 0.00008 0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00026 -0.00021 -0.00025 -0.00029 -0.00023 -0.00027 -0.00028 -0.00022 -0.00026 -0.00037 -0.00038 -0.00042 -0.00039 -0.00040 -0.00044 -0.00032 -0.00034 -0.00037 0.00012 0.00010 0.00016 0.00014 -0.00007 -0.00025 -0.00012 -0.00030 -0.00008 -0.00009 -0.00006 -0.00006 0.00003 0.00000 0.00020 0.00017 -0.00004 -0.00004 -0.00003 -0.00004 0.00006 0.00006 0.00009 0.00009 3.43464 2.78148 2.78254 2.76666 1.90987 2.79128 2.63447 2.80018 2.81210 2.81136 2.81911 2.82015 2.79992 2.91975 2.11514 2.09155 2.10450 2.08726 2.90582 2.08872 2.11565 2.90419 2.11524 2.09151 2.93124 2.10082 2.08993 2.10050 2.08338 2.08353 2.10052 2.90399 2.10198 2.08542 2.08586 2.10745 2.08201 2.08817 2.68796 2.68192 2.65428 2.67004 2.06639 2.67412 2.06769 2.66704 2.06985 2.06779 1.90942 1.78806 2.11653 1.97563 1.95571 1.91767 1.98265 1.96678 1.97573 1.96090 1.96286 1.87445 1.89959 1.89766 1.86479 1.94597 1.94511 1.88578 1.89664 1.91851 1.87034 1.92089 1.91450 1.93929 1.89756 1.90653 1.88425 1.92117 1.94747 1.90007 1.90074 1.90898 1.88478 1.88522 1.97464 1.87273 1.94475 1.89650 1.88739 1.94389 1.91407 1.84158 1.90973 1.93890 1.91467 1.93873 1.84233 1.91403 1.94091 1.91150 1.91531 1.88104 1.85096 1.92543 2.01338 1.91545 1.87630 1.91822 1.91603 1.96818 1.88204 1.88210 1.89498 1.93486 1.82641 1.96347 1.89013 1.94941 1.89359 2.02729 2.19621 2.05945 2.08083 2.07867 2.12369 2.10308 2.10055 2.07953 2.09008 2.08289 2.11022 2.10672 2.07946 2.09700 2.08335 2.09166 2.10818 -1.01160 1.10496 -3.11724 1.01540 3.12107 -1.09999 -0.54423 -2.70970 1.54677 -1.70632 2.54286 0.49055 3.10477 -0.06054 -1.24671 0.90383 2.95055 2.85595 -1.27670 0.77003 3.08560 0.99855 -1.08349 -0.99664 -3.08369 1.11745 -3.06744 1.10334 -0.97515 1.00355 -1.10886 3.09584 -2.54733 1.61312 -0.43729 1.45932 -0.66341 -2.71382 1.40318 -0.75803 -2.83829 -2.60794 1.51403 -0.56623 -0.93416 -3.00147 1.16634 3.06899 1.00168 -1.11369 -2.97611 -0.82551 1.21627 1.12147 -3.01111 -0.96933 -0.90377 1.24683 -2.99458 1.01181 -1.10728 3.05930 3.10912 0.99004 -1.12657 -1.12179 3.04231 0.92570 -1.02258 -3.06900 1.09429 1.11760 -0.92882 -3.04872 -3.10946 1.12731 -0.99259 0.81145 2.87525 -1.28586 2.99059 -1.22879 0.89328 -1.21482 0.84898 2.97105 -2.90586 -0.91154 1.17262 1.29683 -2.99203 -0.90787 -0.84621 1.14811 -3.05091 -0.02110 3.12066 -3.14091 0.00085 -3.11537 0.01701 0.00210 3.13449 3.13903 -0.00034 -0.00273 3.14109 -0.00319 3.13742 -3.13569 0.00493 0.00164 -3.13953 3.14097 -0.00020 0.00129 -3.14074 -3.13932 0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.002560 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.020974e-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 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 18 12 13 14 43 16 17 7 9 10 8 11 15 8 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 16 37 38 39 40 41 42 18 19 20 21 44 22 45 22 46 47 1.8176 1.4719 1.4725 1.4641 1.0106 1.4771 1.3941 1.4818 1.4881 1.4877 1.4918 1.4924 1.4816 1.5451 1.1193 1.1068 1.1137 1.1045 1.5377 1.1053 1.1196 1.5368 1.1193 1.1068 1.5511 1.1117 1.1059 1.1115 1.1025 1.1026 1.1115 1.5367 1.1123 1.1036 1.1038 1.1152 1.1018 1.105 1.4224 1.4192 1.4046 1.4129 1.0935 1.4151 1.0942 1.4113 1.0953 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 12 14 16 7 7 9 8 8 11 5 5 5 8 8 23 6 6 6 7 7 25 5 5 5 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 2 2 2 9 9 33 2 2 2 10 10 35 3 3 3 11 11 16 6 6 6 38 38 39 4 4 4 14 14 41 4 4 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 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107.8358 108.5741 110.8637 104.645 112.4937 108.2949 111.6933 108.4974 116.1617 125.8275 117.9976 119.2235 119.0964 121.6801 120.4971 120.3505 119.1504 119.7507 119.3419 120.9072 120.706 119.1455 120.1485 119.3682 119.843 120.7888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 13 13 13 12 12 12 43 43 43 17 17 17 16 16 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 15 15 15 8 8 8 15 15 15 8 8 8 11 11 11 5 5 5 23 23 23 24 24 24 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 3 3 3 11 11 11 37 37 37 4 4 19 19 4 4 18 18 1 1 17 17 17 17 44 44 18 18 45 45 19 19 46 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 13 13 13 14 14 14 16 16 16 17 17 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 33 34 10 35 36 11 16 37 14 41 42 18 19 8 23 24 8 23 24 12 27 28 12 27 28 13 29 30 13 29 30 7 25 26 7 25 26 14 31 32 14 31 32 38 39 40 38 39 40 6 25 26 6 25 26 6 25 26 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 3 16 37 3 16 37 3 16 37 4 41 42 4 41 42 4 41 42 1 20 1 20 21 44 21 44 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 -57.9604 63.3105 -178.6037 58.1786 178.8247 -63.0248 -31.1947 -155.2665 88.6139 -97.7484 145.7122 28.1232 177.8811 -3.4755 -71.4281 51.789 169.0577 163.6336 -73.1493 44.1194 176.7898 57.2105 -62.0811 -57.1021 -176.6814 64.0271 -175.7484 63.2197 -55.8682 57.499 -63.5328 177.3792 -145.9747 92.404 -25.0765 83.5909 -38.0303 -155.5109 80.3975 -43.433 -162.6209 -149.4243 86.7452 -32.4427 -53.5341 -171.981 66.816 175.8299 57.3829 -63.82 -170.5131 -47.2936 69.6901 64.2605 -172.52 -55.5363 -51.7763 71.4433 -171.5731 57.9706 -63.4442 175.282 178.1385 56.7236 -64.5502 -64.2772 174.3079 53.0342 -58.5893 -175.8394 62.6979 64.0346 -53.2154 -174.6782 -178.159 64.5909 -56.8718 46.5076 164.7515 -73.6602 171.3646 -70.3916 51.1967 -69.5884 48.6555 170.2438 -166.4722 -52.2053 67.2106 74.3253 -171.4079 -51.992 -48.4655 65.8013 -174.7828 -1.2157 178.7949 -179.97 0.0405 -178.4936 0.9887 0.1274 179.6098 179.8577 -0.0144 -0.1529 179.975 -0.1844 179.7613 -179.6729 0.2728 0.0961 -179.8793 179.9662 -0.0092 0.0705 -179.9544 -179.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6357999999998 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630492 0.000000 5.722522 8.062182 0.000000 2.826687 7.428687 3.537143 0.000000 4.978894 2.859306 5.754502 5.764983 0.000000 5.551383 6.554522 3.056698 4.362067 3.764535 0.000000 5.252381 4.265642 4.511968 5.252272 1.499450 2.453255 0.000000 4.780417 5.219803 4.086527 4.414966 2.459926 1.500158 1.545125 0.000000 3.803666 2.449673 5.737081 5.080873 1.501004 4.387228 2.473227 3.126609 0.000000 6.234123 2.451537 6.787135 7.137973 1.500565 4.900099 2.470909 3.769745 2.452562 0.000000 5.084647 7.395815 2.439054 3.285154 4.789598 1.496952 3.648176 2.477315 5.033572 6.081129 0.000000 4.246515 1.443423 7.238038 6.164164 2.466886 5.795887 3.814154 4.417503 1.535787 2.872222 6.421976 0.000000 6.469998 1.441812 8.077732 7.909228 2.464912 6.184352 3.812242 4.882889 2.868354 1.537657 7.253900 2.396287 0.000000 4.481079 7.236137 1.439606 2.411131 4.939542 2.447432 3.877884 3.146237 4.811031 6.177068 1.542413 6.248037 7.328622 0.000000 6.885975 7.456765 4.094890 5.656405 4.598600 1.491411 3.331857 2.470391 5.522511 5.546000 2.465954 6.823888 6.842414 3.733395 0.000000 4.182730 8.105103 2.333821 1.452405 6.082530 3.832737 5.225401 4.374001 5.674015 7.397247 2.578380 6.964092 8.397126 1.537487 5.018089 0.000000 2.702790 7.495939 4.496840 1.374745 5.835216 4.537198 5.480915 4.389333 5.228215 7.299371 3.464598 6.135463 7.936616 3.185594 5.662448 2.428748 0.000000 1.713788 6.703306 5.519807 2.339005 5.483104 5.135776 5.503494 4.563478 4.678294 6.912211 4.383455 5.278554 7.290484 4.144477 6.290669 3.643732 1.411823 0.000000 4.008047 8.556463 4.939139 2.467325 6.669696 4.796096 6.189679 4.869632 6.292030 8.163659 3.559721 7.206329 8.852102 3.726261 5.625429 2.937400 1.400854 2.439729 0.000000 2.700728 7.133045 6.701031 3.632286 6.057860 5.892547 6.243536 5.194729 5.367901 7.474494 5.212734 5.701127 7.675925 5.288151 6.845334 4.831174 2.431798 1.393128 2.820114 0.000000 4.503472 8.880613 6.228253 3.708079 7.134153 5.589204 6.842832 5.451791 6.804535 8.629950 4.534142 7.504190 9.155788 4.960841 6.230928 4.319577 2.410735 2.789850 1.398017 2.426734 0.000000 3.996582 8.237277 7.000627 4.160504 6.861751 6.089771 6.870529 5.601772 6.404019 8.318032 5.270591 6.836106 8.616665 5.624281 6.811424 5.098161 2.792199 2.412560 2.431489 1.400450 1.398082 0.000000 5.166678 4.556522 3.856551 4.942076 2.195485 2.631942 1.110952 2.192891 2.652760 2.946836 3.626719 4.124489 4.315244 3.442719 3.737979 4.806941 5.445561 5.586378 6.276242 6.529566 7.117223 7.233168 0.000000 6.355725 4.782975 4.983954 6.209154 2.144645 2.727389 1.110606 2.181407 3.409871 2.558622 4.147871 4.595361 4.018784 4.569055 3.134751 6.017022 6.429611 6.527386 7.010809 7.204479 7.632848 7.724869 1.775801 0.000000 5.307548 5.372811 5.066226 5.169114 2.703102 2.192328 2.186564 1.110632 3.592166 3.924105 3.138664 4.615057 4.871039 4.092736 2.548416 5.211192 4.877923 4.922784 5.166359 5.269061 5.482063 5.532846 3.108436 2.509198 0.000000 3.694057 5.065054 4.083972 3.547509 2.660155 2.168474 2.186884 1.112388 2.773762 4.132902 2.498575 4.012968 5.026845 2.872276 3.344991 3.808657 3.433440 3.476827 4.084413 4.170470 4.673420 4.714636 2.593789 3.100481 1.767752 0.000000 2.850542 3.406511 5.240454 4.099523 2.133795 3.991919 2.692033 2.771821 1.112625 3.413660 4.352172 2.180718 3.863055 4.128909 5.223932 4.815741 4.139112 3.576112 5.212387 4.309373 5.723820 5.342718 2.868272 3.761002 3.285714 2.063195 0.000000 4.000779 2.761450 5.463396 5.090713 2.188199 4.660630 2.774016 3.655221 1.111385 2.766909 5.255727 2.179570 3.319614 4.738069 5.901529 5.595493 5.514567 5.089894 6.683615 5.979768 7.369839 7.068003 2.497569 3.673128 4.341259 3.343805 1.788407 0.000000 6.484031 2.761008 6.626314 7.263199 2.188192 5.179172 2.773351 4.255111 2.766339 1.111133 6.330089 3.320897 2.180280 6.203872 5.926932 7.441005 7.623220 7.317467 8.576830 8.039486 9.186810 8.946344 2.829304 2.842574 4.638991 4.605291 3.783390 2.617392 0.000000 7.094333 3.404425 7.090131 7.766477 2.130693 4.918976 2.689357 3.919136 3.410986 1.110368 6.253943 3.862694 2.179140 6.561548 5.268517 7.886797 7.876073 7.588096 8.601589 8.084218 9.027705 8.790520 3.330781 2.315535 3.886312 4.527464 4.243945 3.782678 1.791138 0.000000 4.646206 7.425027 3.366664 3.036568 4.941752 2.191876 4.058005 2.645969 5.082982 6.349698 1.110448 6.319223 7.353858 2.197450 2.981791 2.711374 2.777614 3.651343 2.668770 4.292869 3.484726 4.215735 4.229422 4.660442 3.044640 2.364210 4.246151 5.478010 6.744144 6.565083 0.000000 6.071042 8.452617 2.531689 3.961377 5.778164 2.148217 4.535292 3.412828 6.115028 6.999353 1.112371 7.516894 8.236427 2.173370 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4.960018 7.218979 5.808727 8.343768 9.613728 3.509808 9.601910 10.706446 3.781458 5.467565 2.994370 1.419222 2.435705 0.000000 2.785541 11.522975 7.080151 3.699207 9.419887 6.895000 8.735675 7.250483 9.184327 10.889815 5.534120 10.153500 11.695659 5.717119 7.522566 4.967192 2.468709 1.404589 2.826867 0.000000 4.621770 11.722885 6.236001 3.771886 9.208889 5.965355 8.242880 6.765012 9.336675 10.585855 4.608707 10.502411 11.608719 5.116068 6.243938 4.405761 2.458822 2.804250 1.412913 2.439927 0.000000 4.108277 12.074454 7.216275 4.243992 9.755790 6.863709 8.951554 7.433180 9.729506 11.191467 5.517972 10.764972 12.081456 5.953541 7.236323 5.228774 2.853855 2.438840 2.454530 1.415082 1.411342 0.000000 7.987909 4.591024 3.442646 6.071279 2.171619 2.790947 1.119283 2.181026 2.723681 2.869786 3.881396 4.176865 4.273331 3.805486 3.741460 5.296389 6.932404 7.844135 7.291379 8.921652 8.443382 9.198106 0.000000 8.873267 4.817320 4.402764 6.954616 2.097983 2.685682 1.106802 2.170333 3.402587 2.559138 4.140167 4.574989 3.994569 4.677491 2.893065 6.202552 7.540858 8.462594 7.627399 9.343189 8.596692 9.409236 1.787667 0.000000 7.003114 5.332310 4.570732 5.625370 2.665784 2.163476 2.174627 1.113660 3.372061 3.976755 3.048909 4.435202 4.900463 4.008271 2.610379 5.377890 5.893359 6.544743 6.049775 7.254300 6.812683 7.381562 3.093961 2.569342 0.000000 5.861378 5.314948 3.455999 4.392114 2.853704 2.113402 2.184104 1.104528 2.892710 4.275258 2.506685 4.251642 5.275842 2.771376 3.372054 4.145783 5.003361 5.687516 5.495484 6.672869 6.512559 7.047247 2.483348 3.084535 1.784973 0.000000 6.837219 3.426738 5.234635 6.061602 2.131810 4.159290 2.716049 2.762095 1.105309 3.398087 4.725971 2.162712 3.855344 4.731945 5.223439 6.003028 6.762871 7.152814 7.478838 8.143407 8.435549 8.744571 3.005088 3.752706 2.975610 2.222698 0.000000 8.042975 2.776105 5.320098 6.944714 2.160578 4.803763 2.782002 3.599681 1.119555 2.741310 5.573536 2.179959 3.310060 5.282084 5.874676 6.595304 7.873746 8.425177 8.588596 9.543219 9.692905 10.136270 2.557622 3.711590 4.127423 3.283108 1.799492 0.000000 10.189448 2.763225 6.123389 8.645787 2.165934 5.236952 2.777146 4.269328 2.743939 1.119336 6.480652 3.300630 2.174714 6.506754 5.785099 7.984291 9.491281 10.252681 9.902068 11.287800 10.975090 11.629874 2.733134 2.921057 4.669473 4.617780 3.763921 2.573693 0.000000 10.521974 3.430441 6.485752 8.937010 2.122042 4.907250 2.671785 4.004857 3.393103 1.106782 6.315252 3.855598 2.171521 6.760305 5.015713 8.296047 9.560267 10.334544 9.760433 11.204749 10.681363 11.371923 3.216192 2.288925 4.058014 4.694968 4.231462 3.754222 1.800855 0.000000 4.849195 7.749530 3.412890 3.033888 5.143493 2.183329 4.183215 2.695735 5.374554 6.513337 1.111703 6.641153 7.577048 2.213973 3.009353 2.979101 3.070161 3.958324 3.154704 4.731707 4.081412 4.788405 4.468115 4.653945 2.919071 2.503624 4.601444 5.765807 6.904831 6.670853 0.000000 5.992198 8.680113 2.748529 3.501213 5.871627 2.105189 4.588926 3.404076 6.365848 7.032694 1.105944 7.769252 8.314318 2.174128 2.515155 2.770130 3.594498 4.847014 3.153417 5.572726 4.180506 5.298023 4.685449 4.746953 3.852994 3.582338 5.804689 6.592918 7.284896 6.997907 1.795702 0.000000 8.792028 2.122088 7.534254 8.380671 2.754586 5.997074 4.115453 4.508398 2.176379 3.280035 6.800672 1.111534 2.677966 7.086930 6.654937 8.398119 8.910829 9.141737 9.541406 9.943736 10.317021 10.511095 4.709084 4.780679 4.212590 4.376290 2.471332 3.098749 3.991791 4.076342 6.565725 7.809093 0.000000 8.653714 2.061561 7.523251 8.343703 3.443103 6.607427 4.656689 5.173737 2.190895 3.846138 7.265585 1.102480 3.331144 7.160600 7.548192 8.363709 9.091138 9.297377 9.922073 10.264366 10.838955 11.004153 4.845725 5.507517 5.227286 4.762728 2.543404 2.484490 4.085062 4.887639 7.120764 8.341062 1.810327 0.000000 11.712628 2.062667 8.432510 10.570829 3.443617 7.098550 4.642394 5.918741 3.852765 2.191651 8.366848 3.331486 1.102555 8.610432 7.418327 10.102856 11.278704 11.860025 11.698883 12.768559 12.624093 13.136937 4.990307 4.673276 5.896194 6.276943 4.889857 4.099854 2.481238 2.555179 8.573030 9.198134 3.664537 4.112345 0.000000 10.705571 2.122561 8.085711 9.768424 2.749249 6.319121 4.099753 5.022861 3.276910 2.176943 7.516509 2.675668 1.111545 7.991235 6.560949 9.471117 10.297972 10.771261 10.676490 11.549934 11.466008 11.886191 4.793058 4.207820 4.707723 5.397140 4.067456 3.994319 3.096014 2.483943 7.530622 8.361179 2.467643 3.663739 1.810797 0.000000 4.722666 7.030228 2.124087 2.614574 4.784061 2.824811 3.838357 2.963017 4.566899 6.040659 2.192993 5.984718 7.157719 1.112318 4.264782 2.151053 3.667121 4.581015 4.377465 5.822988 5.666270 6.290764 3.505309 4.628526 3.823164 2.236755 3.883796 4.475295 6.054276 6.486282 2.500479 3.091641 6.315009 6.229938 8.076283 7.460247 0.000000 8.762293 6.863579 4.372854 6.627333 4.033195 2.127571 2.902474 2.681748 5.250568 4.677931 3.431736 6.433822 5.978356 4.518535 1.103563 5.842175 6.880073 7.911090 6.562902 8.569056 7.342837 8.314341 3.505838 2.228294 2.765147 3.740372 5.244342 5.679908 5.135242 4.177584 3.973664 3.561843 6.394055 7.356899 6.668420 5.917755 4.920161 0.000000 8.149156 8.329682 3.761321 5.750068 5.423718 2.126157 4.103285 3.422286 6.406426 6.242113 2.719047 7.731429 7.594194 3.875188 1.103790 4.870032 5.865536 7.040976 5.296264 7.638789 6.066409 7.209084 4.416990 3.703601 3.682475 4.210922 6.179224 6.722212 6.568793 5.859787 3.418208 2.305822 7.724554 8.539512 8.327685 7.578649 4.629272 1.783881 0.000000 7.731965 7.630094 4.670555 5.861991 4.807130 2.172089 3.821505 2.833851 5.776197 5.796878 2.819612 6.904906 6.917146 4.291463 1.115218 5.384235 5.784599 6.688979 5.331978 7.142997 5.889627 6.782556 4.522520 3.560275 2.537313 3.656594 5.440128 6.368034 6.397998 5.460941 2.945424 2.822954 6.666292 7.742156 7.761613 6.674511 4.745691 1.793174 1.801740 0.000000 4.703144 9.367662 2.549873 2.053935 7.162602 4.587003 6.062357 5.256722 6.958092 8.297988 3.527768 8.380341 9.507698 2.153684 5.769902 1.101755 3.286577 4.402300 3.926233 5.679849 5.319507 6.067299 5.529643 6.671436 6.114563 4.697241 6.321676 6.678166 8.145749 8.673368 3.973119 3.743064 8.779237 8.525782 10.356102 9.884943 2.495102 6.561477 5.672263 6.312529 0.000000 5.045627 9.971406 2.727078 2.156814 7.433943 4.111949 6.188234 5.154545 7.528927 8.608057 2.838316 8.979614 9.888653 2.199537 4.938973 1.105015 2.682970 4.077118 2.648959 5.074037 4.013774 5.053043 5.886124 6.586139 5.846767 4.862789 6.872144 7.460279 8.616254 8.785984 3.306466 2.545828 9.211222 9.298301 10.763641 10.118196 3.089679 5.880459 4.620987 5.356030 1.790928 0.000000 7.019226 7.278164 1.010629 4.401751 4.656447 2.003627 3.240662 2.919235 5.105456 5.526783 2.303964 6.636663 6.961258 1.950133 3.033487 3.200179 5.231229 6.459759 5.322713 7.530478 6.582427 7.588813 2.749586 3.471661 3.928916 3.102308 4.889510 4.944718 5.414265 5.611019 3.348762 2.658672 7.026763 7.181629 7.692129 7.337946 2.507938 3.440913 3.059690 3.983695 3.516139 3.454092 0.000000 4.987164 10.708265 4.270215 2.794085 8.051164 4.489626 6.876461 5.562058 8.278620 9.323156 3.103854 9.624989 10.522189 3.409799 4.894078 2.701572 2.185911 3.435798 1.093482 3.920170 2.167296 3.436706 6.891683 7.171239 5.904292 5.399475 7.516829 8.468422 9.557245 9.388380 3.086633 2.475949 9.624743 10.023249 11.464452 10.540834 4.235468 5.978161 4.547691 4.903667 3.652309 2.033763 4.670703 0.000000 2.894959 11.963451 8.025540 4.553013 10.038171 7.785402 9.475654 8.000758 9.700001 11.522345 6.474717 10.550798 12.222432 6.630059 8.435970 5.909498 3.450797 2.162467 3.920874 1.094170 3.439250 2.188669 9.690435 10.134080 7.937896 7.362314 8.625070 10.088196 11.949605 11.889045 5.605892 6.593476 10.293480 10.583225 13.310267 12.040479 6.613175 9.455549 8.622412 8.002771 6.550667 6.099436 8.475589 5.014248 0.000000 5.717060 12.313373 6.670396 4.665929 9.691117 6.276648 8.661296 7.210828 9.964599 11.014204 5.026706 11.151368 12.081945 5.696765 6.313778 5.062539 3.443989 3.899524 2.168749 3.435897 1.095315 2.178164 8.902893 8.886326 7.213448 7.110104 9.120309 10.348813 11.427530 11.004706 4.612355 4.396473 10.936342 11.567992 13.070617 11.904071 6.375108 7.397111 5.999835 5.914482 5.996102 4.483011 6.936015 2.479007 4.351971 0.000000 4.962866 12.900980 8.245955 5.337688 10.599752 7.742065 9.834065 8.299527 10.609823 12.032044 6.456014 11.584907 12.878801 6.997393 7.983204 6.304968 3.948075 3.429317 3.448936 2.177352 2.184086 1.094228 10.147029 10.248569 8.148830 7.964786 9.621230 11.076520 12.526675 12.174412 5.695811 6.182962 11.256793 11.837883 13.939734 12.614609 7.342842 9.047270 7.942116 7.427881 7.149291 6.074778 8.574980 4.341667 2.521638 2.521575 0.000000 0.3924629 0.0931313 0.0847848 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 14134 LenP2D= 43020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 262 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1418.14433282882 -1418.22696991610 -0.082637087280 -1418.46417767674 -0.237207760646 -1418.47397398882 -0.009796312080 -1418.50479881324 -0.030824824411 -1418.50607929011 -0.001280476878 -1418.50613717953 -0.000057889416 -1418.50614916305 -0.000011983518 -1418.50603278309 0.000116379957 -1418.50603300611 -0.000000223022 -1418.50603323683 -0.000000230723 -1418.50603347925 -0.000000242413 -1418.50603349554 -0.000000016289 -1418.50603349611 -0.000000000579 -1418.50603349623 -0.000000000111 -1418.50603349631 -0.000000000082 -1418.50603350 16 1.413250594293e+03 -7.463615821856e+03 2.564459152034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01966389e-01 1.25381299e+00 1.40031585e+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 17 8 8 8 7 7 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 1 1 1 1 1 1 -0.029004496 -0.021154495 -0.032713058 -0.009825917 -0.011516229 -0.012216941 0.002488616 0.016493408 -0.015494044 0.003872394 -0.004293613 -0.003834114 -0.006550960 0.008835872 -0.016377450 0.014648163 0.001389932 0.018948157 -0.002516818 -0.010885864 0.015440354 -0.002913353 0.004700125 -0.013037540 0.006815359 -0.000932835 0.013266133 0.000337452 -0.000663470 0.012473577 -0.004753012 -0.001696532 -0.003458258 0.005885130 -0.005269187 -0.007195392 -0.008755063 0.004499341 -0.005015553 0.008991438 0.001215715 0.001149993 -0.006938280 0.003063748 -0.012699107 -0.004065939 -0.005253557 -0.019554507 -0.004263741 -0.007414726 -0.002242271 0.022690895 0.011850687 0.026167130 0.002854041 0.002225672 -0.000317460 -0.003653953 -0.006502258 0.004177198 0.007102464 0.005308162 0.008598498 0.001376520 -0.004978410 0.010072956 0.001854143 -0.002324881 -0.002140255 0.000376376 -0.003115777 0.001194724 0.000106326 0.003008152 -0.000745425 0.000041005 0.006226858 -0.001741506 -0.005448537 -0.001595092 -0.001618666 -0.002898150 0.002213781 -0.003204942 0.001194901 -0.001137680 -0.004155096 0.001005835 -0.001714242 -0.000504039 -0.003140011 -0.001465429 0.003059643 -0.002888883 -0.002181830 -0.003305864 0.005149696 0.000734778 0.004240602 0.007089682 0.000641532 0.002771760 -0.001829842 0.005876770 0.004335270 -0.000064714 0.004303732 0.005280533 0.006024689 -0.002274571 0.006599308 -0.001494274 0.000207478 0.000948879 0.001441427 0.001461992 -0.000177976 0.003575476 -0.004000544 0.007796262 -0.002641956 0.008760580 0.005615877 0.000831774 0.004779285 0.000476010 -0.005446469 0.002240334 0.002441119 0.002629031 0.002646939 0.000676087 -0.001567209 -0.001757777 0.000023928 0.001962854 0.001400317 0.002221456 0.000315895 -0.001956190 0.003774009 0.032713058 0.007909378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1418.52913221805 -1418.52921605714 -0.000083839099 -1418.52921571117 0.000000345973 -1418.52937985404 -0.000164142867 -1418.52938022597 -0.000000371929 -1418.52938026706 -0.000000041093 -1418.52938044529 -0.000000178234 -1418.52938045149 -0.000000006201 -1418.52938045221 -0.000000000719 -1418.52938045220 0.000000000015 -1418.52938045223 -0.000000000035 -1418.52938045 11 1.412530953217e+03 -7.178719695955e+03 2.422222818683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698661 -18.801449 -18.758868 -18.745745 -14.018261 -13.999115 -9.983689 -9.965101 -9.959336 -9.954712 -9.940205 -9.940100 -9.935791 -9.931406 -9.928819 -9.927420 -9.925173 -9.924375 -9.922272 -9.920624 -9.919950 -9.914805 -9.177530 -7.003551 -6.989628 -6.988895 -0.979459 -0.932681 -0.923121 -0.855523 -0.840948 -0.806725 -0.759993 -0.713946 -0.700809 -0.694208 -0.683612 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0.304988 0.314246 0.320357 0.322255 0.326080 0.331570 0.335581 0.340856 0.342167 0.345764 0.357781 0.361142 0.363406 0.365411 0.367219 0.372511 0.377411 0.378949 0.384199 0.389629 0.393279 0.402262 0.410418 0.414336 0.425865 0.426444 0.434625 0.440453 0.452157 0.456038 0.463184 0.474689 0.477722 0.494914 0.511055 0.520645 0.529559 0.533788 0.577056 0.594587 0.598031 0.606132 0.611563 0.621071 0.633048 0.660889 0.671770 0.687343 0.698971 0.720827 0.730246 0.746054 0.748081 0.770038 0.792874 0.808584 0.835522 0.848298 0.854419 0.862835 0.872837 0.875900 0.894094 0.901715 0.911816 0.915676 0.928698 0.930239 0.939825 0.959748 0.966573 0.973135 0.984343 0.991477 0.992361 1.009100 1.014216 1.024701 1.045327 1.051576 1.069563 1.081842 1.090442 1.098970 1.110055 1.115130 1.120913 1.124651 1.134065 1.145035 1.147977 1.160320 1.181040 1.187763 1.202040 1.207161 1.231195 1.268614 1.291319 1.310637 1.324648 1.367458 1.422070 1.453341 1.484359 1.493101 1.562718 1.706861 1.721556 1.802655 5.882825 5.916446 5.917754 8.829270 22.254275 22.453976 22.470688 22.515986 22.538265 22.551789 22.563170 22.565560 22.589636 22.601520 22.627091 22.633381 22.648462 22.653373 22.657679 22.762124 31.516824 31.531260 41.522549 41.532548 41.558027 217.732019 137.016914 29.115941 29.118320 29.118241 22.050145 22.049501 15.956557 15.955474 15.957672 15.959103 15.958386 15.958518 15.957295 15.957635 15.957524 15.957664 15.957483 15.957365 15.955040 15.955024 15.955877 15.956092 21.398319 20.478956 20.497615 20.498233 2.523999 2.388757 2.409585 1.807026 1.854538 1.924997 2.252061 1.710391 1.496442 1.556604 1.715657 1.887103 1.623111 1.630428 1.539916 1.644522 1.537159 1.648880 1.536861 1.479075 1.323103 1.368936 1.206528 1.211075 1.277452 1.308482 1.310335 1.387396 1.341022 1.179843 1.413988 1.236853 1.409008 1.369838 1.251559 1.638551 1.317093 1.320460 1.320826 1.243459 1.418898 1.251331 1.338562 1.520371 1.491518 1.371564 1.473063 1.218901 1.298227 1.447897 1.847071 1.620870 2.021370 1.968264 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2.532363 2.730483 2.705628 2.550173 2.514458 2.605390 2.618961 2.753859 2.824685 2.832209 2.809899 2.937950 2.888708 2.772006 2.843922 2.959206 2.870420 2.935551 2.930790 2.899876 2.775335 2.786029 2.962112 2.850822 2.910283 2.862671 2.904457 2.839397 2.762370 2.859420 2.956911 2.737266 2.646089 2.849985 2.712292 2.765233 2.666323 2.671005 2.689107 2.792670 2.731954 2.735738 2.760429 2.671884 2.812136 2.941830 2.644811 2.757647 2.779237 2.864449 3.192695 2.801981 3.315589 3.181750 3.034208 2.952792 3.941894 3.566026 5.174453 4.892720 5.352820 16.518559 16.580624 16.515542 34.865826 57.408071 57.404600 57.407255 57.404131 57.403976 57.410057 57.405202 57.401442 57.398974 57.380075 57.379980 57.391128 57.390155 57.388127 57.395195 57.382238 80.070814 80.072318 105.847501 105.848402 105.841112 561.940254 1.412530953217D+03 PT11107.600S 2017-11-10T19:40:47.000+01:00 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 Cl O O O N N 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 H H H H H H 0.022833 -0.236654 -0.449526 -0.248386 -0.103148 -0.104209 -0.344496 -0.408865 -0.340594 -0.350402 -0.467532 -0.331179 -0.320385 -0.023655 -0.653843 -0.379362 0.531342 -0.397673 -0.343391 -0.210309 -0.235580 -0.243679 0.205146 0.203431 0.228676 0.233367 0.214111 0.199334 0.195058 0.205994 0.230372 0.232845 0.194090 0.214980 0.210483 0.192796 0.233686 0.228252 0.231217 0.208422 0.256728 0.202386 0.352278 0.241706 0.255355 0.232166 0.235815 0.00000 -13.99912 -9.98369 -9.96510 -9.95934 -9.95471 -9.94021 -9.94010 -9.93579 -9.93141 -9.92882 -9.92742 -9.92517 -9.92438 -9.92227 -9.92062 -9.91995 -9.91481 -9.17753 -7.00355 -6.98963 -6.98889 -0.97946 -0.93268 -0.92312 -0.85552 -0.84095 -0.80672 -0.75999 -0.71395 -0.70081 -0.69421 -0.68361 -0.67071 -0.64660 -0.63144 -0.58892 -0.58605 -0.56819 -0.55008 -0.53955 -0.52061 -0.50543 -0.49595 -0.46178 -0.45381 -0.44697 -0.44345 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1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97465 1.01018 1.08997 0.92379 1.80118 1.78995 1.79631 0.22785 0.22832 0.22785 0.89880 0.76072 0.84092 0.94847 0.71095 0.83696 1.13243 0.85935 0.95030 0.90149 1.11073 1.05529 1.23436 0.32663 0.25692 0.41757 1.13236 0.85946 0.94367 0.92436 1.16849 1.08167 1.18525 0.38908 0.33731 0.44042 1.13230 0.85938 0.94276 0.90174 1.23993 1.11075 1.08519 0.42401 0.29661 0.26153 1.15942 0.83088 0.83113 0.75501 0.89683 0.91126 1.19711 0.06489 0.06656 0.37553 1.15938 0.83096 0.82201 0.76618 0.90023 0.98500 1.12304 0.07982 0.14427 0.36109 1.17435 0.81413 0.73458 0.62104 0.82995 0.87303 0.92305 0.04152 0.13005 0.21246 1.17434 0.81415 0.73165 0.64162 0.84238 0.85346 0.93340 0.04342 0.12956 0.19321 1.17432 0.81420 0.73343 0.61363 0.91482 0.82543 0.89847 0.11463 0.06637 0.17430 1.17433 0.81419 0.73406 0.60716 0.81572 0.88965 0.92909 0.03858 0.13663 0.20529 1.17435 0.81416 0.73299 0.63665 0.80122 0.92680 0.90238 0.04832 0.25674 0.11864 1.17441 0.81415 0.74400 0.61774 0.75419 0.88668 0.94625 0.05549 0.13977 0.19285 1.17441 0.81414 0.74410 0.61447 0.92643 0.76171 0.89845 0.15143 0.06908 0.16330 1.17445 0.81406 0.74660 0.52084 0.88623 0.82632 0.83290 0.10679 0.02326 0.07439 1.17429 0.81432 0.73497 0.69439 0.95029 0.87024 0.85445 0.22784 0.15952 0.15073 1.17442 0.81405 0.74780 0.65059 0.89840 0.74381 0.94226 0.10091 0.10546 0.19965 1.17442 0.81400 0.77534 0.25074 0.81419 0.93973 0.78697 0.15646 -0.24827 0.03193 1.17443 0.81393 0.73840 0.72366 0.86597 0.81429 0.87104 0.21954 0.00172 0.09859 1.17431 0.81417 0.74886 0.49907 0.83068 0.92122 0.88577 0.21356 0.14403 0.09179 1.17440 0.81409 0.75555 0.51642 0.79497 0.95039 0.86671 0.17480 0.13970 0.02297 1.17441 0.81414 0.75460 0.53108 0.79141 0.93105 0.88169 0.19662 0.05972 0.10800 1.17439 0.81420 0.75265 0.52753 0.81166 0.90212 0.89992 0.22916 -0.03095 0.16614 0.50979 0.29149 0.51683 0.27996 0.51048 0.27119 0.51892 0.25707 0.51580 0.27679 0.50877 0.29570 0.50940 0.29598 0.51412 0.27714 0.51202 0.25595 0.51479 0.27818 0.51204 0.29584 0.51558 0.26724 0.51574 0.26959 0.51203 0.29599 0.51642 0.28160 0.51420 0.26003 0.51337 0.25231 0.50980 0.28135 0.51155 0.23045 0.51475 0.27894 0.46323 0.17647 0.51555 0.25240 0.51146 0.23325 0.51547 0.25547 0.51479 0.25085 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 Cl O O O N N 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 H H H H H H -0.034721 -0.245065 -0.462060 -0.254215 -0.088614 -0.171977 -0.354164 -0.357197 -0.329584 -0.344697 -0.412247 -0.325526 -0.317519 -0.005838 -0.631040 -0.377343 0.504482 -0.321580 -0.323471 -0.210010 -0.242716 -0.246801 0.198717 0.203217 0.218336 0.224012 0.207413 0.195536 0.194618 0.208739 0.232024 0.207024 0.192120 0.217179 0.214666 0.191981 0.201983 0.225763 0.234327 0.208854 0.258000 0.206318 0.360302 0.232054 0.255289 0.229063 0.234366 0.00000 -1.70714937e-02 1.24093648e+00 1.64516216e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0434 3.1541 4.1816 5.2380 -150.3660 -139.2742 -143.9571 -3.3999 5.3132 1.6406 -5.8336 5.2582 0.5753 -3.3999 5.3132 1.6406 29.6731 85.3401 116.5787 -40.0836 118.6007 123.6733 14.9367 9.3744 58.3084 0.1651 -13336.7006 -2687.2026 -1554.7843 415.3657 -1149.6147 884.1248 88.9109 -951.8780 95.8219 -2485.3368 -2295.2707 -717.7387 -185.2082 -242.8784 226.4731 0 -1418.5293805 5.179E-9 7.712E-6 -4.3371163,3.9093753,0.427741,-2.5277474,3.9502696,1.2197275 C01 [X(C16H25Cl1N2O3)] -0.0170715 1.2409365 1.6451622 @ 0.000003559 0.000010615 -0.000007727 -0.000003767 0.000004702 0.000003206 0.000009645 -0.000012956 0.000005303 -0.000019383 0.000015639 -0.000001577 0.000000751 0.000001938 0.000013351 0.000019450 -0.000002713 -0.000008135 0.000009494 0.000001448 -0.000000097 -0.000017048 -0.000005555 0.000001171 0.000002920 -0.000010555 -0.000006628 -0.000003679 0.000008311 0.000001911 -0.000012601 0.000006687 0.000012959 0.000001157 0.000001623 -0.000003469 0.000000249 -0.000008274 -0.000002790 -0.000004612 0.000012985 -0.000020426 -0.000003274 0.000008838 0.000012753 0.000010189 -0.000018512 0.000007210 -0.000002082 0.000032631 0.000005650 0.000003140 -0.000029731 -0.000011204 -0.000008372 -0.000014995 -0.000007472 -0.000002631 0.000011692 -0.000014837 0.000003706 -0.000007100 0.000004828 0.000007059 -0.000000122 -0.000003891 -0.000000205 0.000002073 0.000001260 -0.000004703 -0.000003519 0.000002392 0.000003759 -0.000000978 0.000002358 0.000001499 0.000003857 -0.000002446 -0.000004162 0.000000880 -0.000000202 -0.000002299 0.000005619 0.000000531 0.000000716 0.000000825 0.000003408 -0.000001459 -0.000002017 0.000005949 -0.000000519 -0.000003073 0.000000019 -0.000000232 -0.000002996 0.000001033 0.000000768 -0.000000985 0.000001296 -0.000000023 0.000001595 0.000000163 -0.000000039 0.000001985 0.000005219 0.000001210 -0.000000128 0.000004309 -0.000001030 0.000001314 -0.000000328 0.000004141 -0.000004338 0.000005588 0.000000611 -0.000003214 0.000003851 0.000002637 -0.000003921 0.000001707 0.000002118 0.000004615 0.000000286 -0.000002464 0.000004133 -0.000009513 -0.000009255 0.000002851 0.000012495 0.000013172 0.000000954 -0.000001777 0.000001063 -0.000004594 -0.000007927 0.000000702 -0.000001815 -0.000004117 0.000000127 -0.000005722 -0.000005644 303.6357999999998 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210510 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H25ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6357999999998 0 1 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16024.inp" -scrdir="/scratch/" chk=000210510-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 000210510 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 35 16 16 16 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 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 (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| 0.000192 0.000052 0.079533 0.025141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058048e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.4366012160 278 640 278 88 88 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 47 47 47 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 0 303.6357999999998 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.189050 0.000000 6.428734 7.841506 0.000000 2.943688 9.414772 3.708097 0.000000 8.521075 2.912116 5.352784 7.201051 0.000000 6.763421 6.688365 2.698990 4.578144 3.821954 0.000000 8.019749 4.312878 4.024551 6.271578 1.481787 2.510335 0.000000 6.764229 5.312506 3.558857 5.074502 2.514814 1.491791 1.545073 0.000000 7.893547 2.486146 5.572029 6.935477 1.488083 4.509646 2.479337 3.117607 0.000000 9.961566 2.481488 6.294079 8.547446 1.487699 4.933834 2.462614 3.824988 2.435763 0.000000 5.523168 7.702574 2.436422 3.203370 4.971266 1.492380 3.774500 2.497031 5.335006 6.219492 0.000000 8.793962 1.471894 7.105270 8.216311 2.479628 5.911657 3.824310 4.456035 1.537695 2.864504 6.734569 0.000000 10.664186 1.472464 7.677023 9.597020 2.478843 6.234359 3.812709 4.967470 2.868334 1.536825 7.443023 2.403038 0.000000 5.086394 7.772679 1.464086 2.481984 5.283756 2.462773 4.109748 3.158096 5.336841 6.482252 1.551115 6.805052 7.723277 0.000000 7.845007 7.347965 3.824738 5.679481 4.445984 1.481640 3.226506 2.475016 5.449880 5.346866 2.482864 6.716093 6.630122 3.744552 0.000000 4.399611 9.163165 2.397720 1.477114 6.777863 3.857330 5.643313 4.630373 6.702034 7.995817 2.609462 8.124355 9.205838 1.536729 4.954821 0.000000 2.801970 10.160027 4.678091 1.394106 7.853887 4.999808 6.944455 5.570114 7.696713 9.255649 3.532957 8.907567 10.264811 3.390335 5.839405 2.502532 0.000000 1.817554 10.574020 5.930489 2.390673 8.496732 6.046763 7.780323 6.369742 8.178297 9.952105 4.657784 9.224802 10.805849 4.562481 6.890999 3.770633 1.422388 0.000000 4.113192 10.785648 4.890318 2.504794 8.257758 4.960018 7.218979 5.808728 8.343768 9.613728 3.509808 9.601910 10.706445 3.781457 5.467565 2.994370 1.419222 2.435705 0.000000 2.785541 11.522975 7.080151 3.699207 9.419887 6.895000 8.735675 7.250484 9.184327 10.889815 5.534121 10.153500 11.695659 5.717119 7.522567 4.967192 2.468709 1.404589 2.826868 0.000000 4.621770 11.722885 6.236001 3.771886 9.208890 5.965355 8.242880 6.765013 9.336675 10.585855 4.608708 10.502411 11.608719 5.116068 6.243939 4.405761 2.458822 2.804249 1.412913 2.439928 0.000000 4.108276 12.074453 7.216274 4.243991 9.755790 6.863708 8.951553 7.433180 9.729506 11.191467 5.517972 10.764971 12.081455 5.953540 7.236323 5.228774 2.853855 2.438840 2.454530 1.415083 1.411341 0.000000 7.987909 4.591024 3.442647 6.071279 2.171619 2.790947 1.119283 2.181026 2.723681 2.869786 3.881395 4.176865 4.273331 3.805487 3.741460 5.296390 6.932404 7.844135 7.291379 8.921653 8.443383 9.198105 0.000000 8.873266 4.817320 4.402764 6.954616 2.097983 2.685682 1.106802 2.170333 3.402588 2.559139 4.140166 4.574990 3.994569 4.677491 2.893064 6.202552 7.540857 8.462594 7.627398 9.343189 8.596692 9.409235 1.787668 0.000000 7.003113 5.332310 4.570732 5.625369 2.665785 2.163476 2.174627 1.113660 3.372062 3.976755 3.048908 4.435202 4.900462 4.008271 2.610379 5.377890 5.893359 6.544743 6.049774 7.254300 6.812683 7.381561 3.093961 2.569342 0.000000 5.861378 5.314948 3.455999 4.392114 2.853704 2.113402 2.184104 1.104528 2.892710 4.275258 2.506684 4.251642 5.275842 2.771377 3.372054 4.145783 5.003361 5.687516 5.495484 6.672869 6.512559 7.047247 2.483348 3.084534 1.784973 0.000000 6.837219 3.426738 5.234635 6.061602 2.131810 4.159289 2.716049 2.762094 1.105309 3.398087 4.725970 2.162712 3.855344 4.731945 5.223438 6.003027 6.762870 7.152814 7.478838 8.143407 8.435549 8.744570 3.005088 3.752706 2.975609 2.222697 0.000000 8.042975 2.776105 5.320097 6.944714 2.160578 4.803763 2.782003 3.599681 1.119555 2.741310 5.573535 2.179959 3.310060 5.282084 5.874676 6.595304 7.873746 8.425177 8.588596 9.543219 9.692905 10.136269 2.557622 3.711591 4.127424 3.283108 1.799493 0.000000 10.189448 2.763225 6.123389 8.645786 2.165935 5.236952 2.777146 4.269328 2.743939 1.119336 6.480652 3.300631 2.174714 6.506754 5.785099 7.984291 9.491280 10.252681 9.902068 11.287800 10.975090 11.629873 2.733134 2.921057 4.669474 4.617780 3.763921 2.573693 0.000000 10.521974 3.430440 6.485751 8.937010 2.122042 4.907250 2.671784 4.004857 3.393103 1.106782 6.315252 3.855598 2.171520 6.760305 5.015713 8.296047 9.560267 10.334544 9.760433 11.204750 10.681364 11.371922 3.216191 2.288926 4.058015 4.694968 4.231461 3.754221 1.800855 0.000000 4.849195 7.749531 3.412889 3.033887 5.143493 2.183329 4.183215 2.695735 5.374554 6.513337 1.111703 6.641153 7.577048 2.213972 3.009353 2.979101 3.070160 3.958324 3.154703 4.731707 4.081412 4.788404 4.468116 4.653945 2.919071 2.503624 4.601444 5.765808 6.904831 6.670854 0.000000 5.992198 8.680113 2.748528 3.501212 5.871627 2.105189 4.588926 3.404077 6.365848 7.032694 1.105945 7.769252 8.314317 2.174128 2.515155 2.770130 3.594499 4.847014 3.153417 5.572726 4.180506 5.298023 4.685450 4.746952 3.852994 3.582338 5.804688 6.592918 7.284896 6.997907 1.795702 0.000000 8.792028 2.122087 7.534255 8.380671 2.754587 5.997075 4.115454 4.508398 2.176379 3.280035 6.800672 1.111534 2.677966 7.086931 6.654937 8.398119 8.910829 9.141738 9.541407 9.943737 10.317022 10.511095 4.709084 4.780680 4.212591 4.376291 2.471332 3.098750 3.991791 4.076342 6.565726 7.809094 0.000000 8.653714 2.061560 7.523250 8.343702 3.443102 6.607426 4.656689 5.173736 2.190894 3.846137 7.265584 1.102479 3.331144 7.160601 7.548191 8.363708 9.091137 9.297377 9.922072 10.264366 10.838955 11.004152 4.845725 5.507517 5.227286 4.762728 2.543404 2.484490 4.085062 4.887638 7.120764 8.341061 1.810327 0.000000 11.712628 2.062667 8.432510 10.570829 3.443616 7.098550 4.642394 5.918740 3.852765 2.191651 8.366847 3.331486 1.102555 8.610432 7.418327 10.102855 11.278703 11.860025 11.698883 12.768559 12.624093 13.136936 4.990307 4.673276 5.896194 6.276943 4.889857 4.099855 2.481238 2.555179 8.573030 9.198134 3.664537 4.112345 0.000000 10.705571 2.122561 8.085710 9.768423 2.749249 6.319121 4.099753 5.022861 3.276910 2.176943 7.516508 2.675668 1.111545 7.991235 6.560949 9.471117 10.297971 10.771261 10.676489 11.549934 11.466009 11.886190 4.793058 4.207821 4.707724 5.397140 4.067456 3.994320 3.096014 2.483943 7.530622 8.361179 2.467643 3.663739 1.810797 0.000000 4.722666 7.030228 2.124087 2.614574 4.784061 2.824812 3.838358 2.963017 4.566898 6.040659 2.192993 5.984718 7.157719 1.112319 4.264783 2.151053 3.667120 4.581015 4.377464 5.822988 5.666270 6.290764 3.505309 4.628526 3.823164 2.236755 3.883796 4.475295 6.054276 6.486282 2.500479 3.091641 6.315009 6.229937 8.076282 7.460247 0.000000 8.762293 6.863580 4.372853 6.627332 4.033196 2.127571 2.902473 2.681748 5.250569 4.677931 3.431736 6.433822 5.978356 4.518535 1.103563 5.842175 6.880073 7.911090 6.562901 8.569056 7.342837 8.314341 3.505838 2.228294 2.765147 3.740371 5.244341 5.679909 5.135243 4.177584 3.973664 3.561842 6.394055 7.356899 6.668420 5.917756 4.920161 0.000000 8.149156 8.329682 3.761320 5.750068 5.423718 2.126156 4.103284 3.422286 6.406426 6.242113 2.719047 7.731428 7.594193 3.875188 1.103790 4.870033 5.865536 7.040976 5.296264 7.638790 6.066410 7.209084 4.416990 3.703600 3.682475 4.210921 6.179223 6.722212 6.568793 5.859786 3.418208 2.305822 7.724555 8.539511 8.327684 7.578649 4.629272 1.783880 0.000000 7.731964 7.630094 4.670555 5.861990 4.807130 2.172089 3.821504 2.833851 5.776197 5.796878 2.819612 6.904906 6.917145 4.291463 1.115218 5.384235 5.784599 6.688979 5.331978 7.142998 5.889627 6.782555 4.522521 3.560275 2.537313 3.656594 5.440127 6.368035 6.397999 5.460941 2.945424 2.822954 6.666292 7.742155 7.761613 6.674511 4.745691 1.793175 1.801741 0.000000 4.703143 9.367662 2.549873 2.053934 7.162603 4.587003 6.062357 5.256723 6.958092 8.297988 3.527767 8.380341 9.507698 2.153683 5.769902 1.101754 3.286576 4.402300 3.926232 5.679849 5.319507 6.067298 5.529643 6.671436 6.114563 4.697241 6.321676 6.678167 8.145749 8.673368 3.973118 3.743063 8.779237 8.525782 10.356103 9.884944 2.495102 6.561477 5.672263 6.312529 0.000000 5.045626 9.971406 2.727078 2.156814 7.433943 4.111949 6.188233 5.154546 7.528926 8.608057 2.838316 8.979613 9.888652 2.199536 4.938973 1.105014 2.682970 4.077118 2.648959 5.074037 4.013774 5.053042 5.886124 6.586138 5.846767 4.862789 6.872143 7.460279 8.616254 8.785983 3.306465 2.545828 9.211222 9.298301 10.763641 10.118196 3.089679 5.880458 4.620987 5.356030 1.790928 0.000000 7.019226 7.278165 1.010628 4.401751 4.656447 2.003627 3.240662 2.919236 5.105457 5.526784 2.303964 6.636663 6.961258 1.950133 3.033488 3.200178 5.231228 6.459759 5.322712 7.530478 6.582427 7.588812 2.749587 3.471661 3.928917 3.102308 4.889510 4.944719 5.414265 5.611020 3.348762 2.658672 7.026764 7.181629 7.692130 7.337946 2.507938 3.440913 3.059690 3.983695 3.516138 3.454091 0.000000 4.987164 10.708265 4.270214 2.794084 8.051164 4.489626 6.876461 5.562058 8.278620 9.323156 3.103855 9.624989 10.522188 3.409798 4.894077 2.701572 2.185911 3.435798 1.093483 3.920171 2.167297 3.436706 6.891683 7.171238 5.904291 5.399474 7.516828 8.468422 9.557245 9.388380 3.086633 2.475949 9.624743 10.023248 11.464451 10.540833 4.235468 5.978160 4.547691 4.903667 3.652308 2.033763 4.670702 0.000000 2.894959 11.963451 8.025540 4.553013 10.038171 7.785402 9.475654 8.000758 9.700001 11.522344 6.474717 10.550798 12.222431 6.630059 8.435971 5.909498 3.450797 2.162467 3.920874 1.094170 3.439250 2.188669 9.690435 10.134080 7.937895 7.362315 8.625070 10.088196 11.949605 11.889045 5.605891 6.593477 10.293481 10.583225 13.310267 12.040479 6.613176 9.455549 8.622413 8.002771 6.550667 6.099436 8.475589 5.014248 0.000000 5.717060 12.313373 6.670396 4.665929 9.691118 6.276648 8.661296 7.210828 9.964599 11.014204 5.026707 11.151368 12.081944 5.696765 6.313779 5.062540 3.443990 3.899524 2.168750 3.435898 1.095315 2.178164 8.902893 8.886325 7.213448 7.110104 9.120308 10.348813 11.427530 11.004706 4.612356 4.396474 10.936343 11.567992 13.070617 11.904071 6.375109 7.397111 5.999835 5.914482 5.996103 4.483011 6.936016 2.479008 4.351971 0.000000 4.962866 12.900979 8.245954 5.337688 10.599752 7.742065 9.834065 8.299527 10.609822 12.032044 6.456014 11.584907 12.878801 6.997393 7.983204 6.304968 3.948075 3.429317 3.448936 2.177352 2.184086 1.094229 10.147029 10.248569 8.148829 7.964786 9.621229 11.076520 12.526675 12.174412 5.695811 6.182962 11.256793 11.837882 13.939733 12.614608 7.342842 9.047270 7.942116 7.427881 7.149291 6.074778 8.574980 4.341668 2.521637 2.521575 0.000000 C16H25ClN2O3 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 0 303.6357999999998 AuxInfo=1/0/N:15,22,21,20,19,8,7,9,10,12,13,11,16,14,18,17,1,6,5,3,2,4/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,15.3,16.3/rA:47ClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s6;s2s9;s2s10;s3s11;s6;s4s14;s4;s1s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s3;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924629 0.0931313 0.0847848 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= 17391 NPrTT= 86441 LenC2= 14134 LenP2D= 43020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 261 261 261 262 262 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1418.19412968841 -1418.26287676112 -0.068747072710 -1418.47932986986 -0.216453108740 -1418.49523381678 -0.015903946921 -1418.52752198859 -0.032288171813 -1418.52901692921 -0.001494940620 -1418.52909680400 -0.000079874792 -1418.52911626973 -0.000019465727 -1418.52925519453 -0.000138924794 -1418.52925481501 0.000000379512 -1418.52925563154 -0.000000816530 -1418.52925570952 -0.000000077975 -1418.52925572658 -0.000000017057 -1418.52925572770 -0.000000001122 -1418.52925572770 -0.000000000006 -1418.52925572776 -0.000000000051 -1418.52925573 16 1.412531590935e+03 -7.178720916592e+03 2.422223468713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874880. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.99D+02 8.35D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.87D+01 1.85D+00. 141 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.58D-01 8.58D-02. 141 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.00D-04 7.69D-04. 82 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.37D-08 1.65D-05. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.68D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 9.61D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.252 3.716 209.814 -28.894 9.285 177.492 310.274 6.698 381.318 -73.787 25.725 327.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4682S 2017-11-10T20:00:35.000+01:00 -100.69865 -18.80144 -18.75886 -18.74575 -14.01826 -13.99913 -9.98367 -9.96508 -9.95934 -9.95471 -9.94020 -9.94009 -9.93579 -9.93140 -9.92882 -9.92742 -9.92517 -9.92437 -9.92225 -9.92061 -9.91994 -9.91479 -9.17752 -7.00354 -6.98962 -6.98888 -0.97945 -0.93267 -0.92313 -0.85552 -0.84095 -0.80672 -0.75998 -0.71394 -0.70081 -0.69420 -0.68361 -0.67070 -0.64660 -0.63144 -0.58893 -0.58605 -0.56819 -0.55007 -0.53955 -0.52061 -0.50543 -0.49594 -0.46177 -0.45380 -0.44696 -0.44344 -0.43502 -0.43038 -0.42359 -0.42123 -0.41500 -0.41039 -0.40383 -0.40028 -0.39004 -0.38750 -0.38166 -0.36860 -0.36729 -0.35941 -0.35512 -0.34736 -0.34407 -0.34213 -0.33280 -0.32876 -0.32563 -0.31802 -0.31476 -0.29882 -0.29415 -0.28812 -0.28661 -0.27498 -0.25956 -0.25735 -0.22817 -0.21422 -0.20409 -0.20032 -0.19235 -0.17485 -0.05018 -0.03869 -0.01564 0.02782 0.04722 0.06626 0.07072 0.07458 0.07810 0.08555 0.08691 0.09195 0.10051 0.10350 0.10753 0.11136 0.11526 0.12004 0.12269 0.12890 0.12967 0.13386 0.13659 0.13979 0.14340 0.14625 0.15017 0.15478 0.16137 0.16745 0.17257 0.17528 0.18020 0.18115 0.18541 0.19363 0.19899 0.20445 0.20805 0.21050 0.21481 0.21827 0.22579 0.22930 0.23562 0.24307 0.24494 0.25490 0.26107 0.26627 0.26991 0.28169 0.28711 0.29379 0.30500 0.31425 0.32036 0.32226 0.32609 0.33157 0.33562 0.34088 0.34217 0.34579 0.35780 0.36114 0.36342 0.36541 0.36722 0.37253 0.37741 0.37897 0.38420 0.38974 0.39336 0.40232 0.41044 0.41436 0.42586 0.42645 0.43463 0.44047 0.45217 0.45605 0.46319 0.47468 0.47774 0.49493 0.51108 0.52066 0.52956 0.53381 0.57707 0.59459 0.59805 0.60614 0.61158 0.62109 0.63305 0.66088 0.67176 0.68735 0.69900 0.72083 0.73028 0.74605 0.74808 0.77006 0.79286 0.80859 0.83554 0.84832 0.85444 0.86284 0.87284 0.87590 0.89409 0.90178 0.91182 0.91568 0.92870 0.93024 0.93984 0.95976 0.96660 0.97313 0.98433 0.99147 0.99237 1.00911 1.01422 1.02472 1.04534 1.05158 1.06955 1.08184 1.09048 1.09897 1.11007 1.11514 1.12093 1.12466 1.13405 1.14505 1.14800 1.16032 1.18105 1.18779 1.20205 1.20717 1.23119 1.26861 1.29133 1.31064 1.32466 1.36745 1.42205 1.45334 1.48433 1.49310 1.56271 1.70686 1.72157 1.80267 5.88290 5.91647 5.91776 8.82929 22.25429 22.45398 22.47069 22.51600 22.53827 22.55179 22.56318 22.56556 22.58964 22.60153 22.62709 22.63339 22.64847 22.65337 22.65769 22.76214 31.51683 31.53125 41.52256 41.53254 41.55803 217.73203 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 Cl O O O N N 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 H H H H H H -0.034708 -0.245102 -0.462041 -0.254288 -0.088642 -0.171911 -0.353968 -0.357270 -0.329551 -0.344610 -0.412363 -0.325472 -0.317462 -0.005729 -0.631199 -0.377348 0.504505 -0.321567 -0.323396 -0.209965 -0.242832 -0.246758 0.198662 0.203139 0.218356 0.224030 0.207402 0.195507 0.194570 0.208717 0.232019 0.207034 0.192095 0.217182 0.214660 0.191955 0.201945 0.225788 0.234371 0.208910 0.257998 0.206325 0.360285 0.232023 0.255286 0.229075 0.234341 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 Cl O O O N N C C C C C C C C C C C C C C C C -0.034708 -0.245102 -0.101756 -0.254288 -0.088642 -0.171911 0.047834 0.085116 0.073358 0.058676 0.026690 0.083806 0.089154 0.196216 0.037870 0.086975 0.504505 -0.321567 -0.091374 0.045321 -0.013757 -0.012417 0.00000 5.41450838e-02 -1.42622833e+00 -1.48646016e+00 2.23251620e+02 3.71628054e+00 2.09814433e+02 -2.88937961e+01 9.28499776e+00 1.77491976e+02 -16.8412 -4.2227 -0.0015 -0.0014 -0.0005 4.3244 7.3845 11.5496 14.9301 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2498 11.3496 14.0584 25.0494 34.8438 58.0312 71.8441 89.9253 99.9752 123.6658 145.8846 169.9392 193.7079 196.9261 219.0039 231.9483 233.9988 247.6312 289.6062 295.2519 312.8939 357.7267 379.5743 387.0404 388.5836 394.2922 430.7056 435.5140 449.4569 471.1162 487.6459 518.4964 536.8562 553.8626 570.8270 607.0121 662.7770 702.0224 706.1358 747.4302 760.8751 770.3637 786.3356 810.3598 828.0399 833.2444 840.7630 848.3793 901.3639 916.2774 922.8399 966.0118 967.9518 998.4707 1017.0868 1022.5006 1028.2396 1033.5445 1039.1927 1046.5612 1053.3672 1057.9287 1077.4877 1084.4134 1086.9113 1103.8147 1120.5163 1124.7749 1131.0456 1138.7801 1168.8635 1174.8618 1191.9951 1199.6716 1221.0364 1239.7067 1244.9926 1252.8564 1259.5801 1263.5368 1275.5075 1280.4467 1293.7899 1300.3820 1302.5618 1327.1853 1336.9438 1342.6647 1351.5365 1357.6303 1370.4809 1376.1329 1376.2908 1398.1073 1415.8972 1428.1956 1431.6567 1442.4788 1447.1093 1450.8023 1457.9171 1458.5898 1464.8742 1469.6570 1474.0504 1481.8499 1486.5635 1487.7229 1573.4731 1601.4975 2861.9484 2864.6300 2877.9670 2904.3528 2929.7346 2942.8487 2951.0745 2953.8016 2957.8202 3015.9760 3024.4285 3024.7849 3038.0364 3038.3913 3041.9591 3050.5980 3081.4513 3084.6783 3090.2840 3103.9403 3137.1316 3154.2225 3166.1417 3177.5844 3228.9977 3.0661 8.4370 5.2629 4.7875 5.5068 5.6978 3.9232 3.2684 3.2926 4.5858 4.7652 3.2560 3.7608 3.6154 1.1721 1.9837 3.3175 4.5330 4.1495 3.0988 2.2925 4.5329 3.5996 2.4798 4.1547 2.3839 3.0862 3.2137 2.5487 2.7595 3.1387 4.3724 3.9157 5.6775 4.0367 1.9539 6.2702 1.0836 3.3537 1.3097 3.4283 5.5087 1.3428 3.6129 2.2439 1.5997 1.8231 2.5400 2.3567 1.8038 1.3811 1.4328 5.0238 2.8277 2.5814 6.0977 2.1962 2.7058 2.0306 2.0769 1.9683 2.3507 2.4018 2.7033 3.2025 1.9389 1.6131 2.2227 1.6836 2.7935 1.2527 1.4374 1.1084 1.5544 1.7441 2.0412 1.3716 1.4459 1.5279 1.3761 1.3454 1.1009 1.2212 1.1966 1.2415 1.3083 1.2423 1.2949 1.3411 1.3201 1.3197 7.6937 1.3497 1.4077 1.6334 2.2173 1.1590 1.0826 1.0814 1.0962 1.0919 1.1226 2.5477 1.0918 1.0534 1.0544 1.0836 1.0877 6.3386 7.2100 1.0699 1.0710 1.0689 1.0521 1.0673 1.0717 1.0752 1.0666 1.0666 1.0879 1.0612 1.0895 1.0904 1.0794 1.0957 1.0940 1.0960 1.0978 1.1009 1.1042 1.0858 1.0897 1.0936 1.1002 1.0635 0.0004 0.0006 0.0006 0.0018 0.0039 0.0113 0.0119 0.0156 0.0194 0.0413 0.0598 0.0554 0.0831 0.0826 0.0331 0.0629 0.1070 0.1638 0.2050 0.1592 0.1322 0.3418 0.3056 0.2189 0.3696 0.2184 0.3373 0.3591 0.3033 0.3609 0.4397 0.6926 0.6649 1.0262 0.7750 0.4242 1.6228 0.3147 0.9853 0.4311 1.1694 1.9262 0.4892 1.3978 0.9065 0.6544 0.7593 1.0771 1.1281 0.8922 0.6930 0.7878 2.7732 1.6610 1.5733 3.7561 1.3681 1.7030 1.2920 1.3403 1.2868 1.5501 1.6429 1.8730 2.2291 1.3919 1.1933 1.6568 1.2690 2.1344 1.0084 1.1689 0.9279 1.3181 1.5320 1.8483 1.2526 1.3371 1.4282 1.2944 1.2897 1.0634 1.2043 1.1922 1.2411 1.3578 1.3083 1.3754 1.4434 1.4336 1.4604 8.5844 1.5063 1.6212 1.9293 2.6647 1.3996 1.3272 1.3342 1.3595 1.3674 1.4072 3.2210 1.3894 1.3486 1.3641 1.4108 1.4184 9.2462 10.8953 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