Gaussian 09 GINC-KIMIK2026 CBGUSER 000297859 EM64L-G09RevD.01 21-Apr-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 336.21369999999973 0 1 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26091.inp" -scrdir="/scratch/" chk=000297859.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 000297859 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 16 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 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 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 25 26 9 17 12 24 14 17 24 11 14 35 13 24 40 9 15 16 27 28 12 18 19 17 29 30 31 32 14 33 34 20 36 21 37 22 38 23 39 25 41 25 42 26 43 26 44 45 46 1.4633 1.3723 1.465 1.382 1.2174 1.2062 1.2186 1.472 1.3941 1.0322 1.4701 1.3881 1.0175 1.5022 1.4029 1.4016 1.1103 1.1058 1.5017 1.4021 1.4023 1.5177 1.1262 1.1202 1.1079 1.109 1.5399 1.1183 1.1178 1.3965 1.0958 1.3982 1.0889 1.3972 1.0906 1.3979 1.0898 1.3992 1.0888 1.3984 1.0886 1.3988 1.0892 1.3987 1.0896 1.0883 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 11 11 14 13 13 24 9 9 15 1 1 1 8 8 27 12 12 18 6 6 6 17 17 29 2 2 2 10 10 31 7 7 7 14 14 33 3 3 6 8 8 20 8 8 21 1 1 4 10 10 22 10 10 23 15 15 25 16 16 25 18 18 26 19 19 26 2 2 5 20 20 21 22 22 23 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 24 14 35 35 24 40 40 15 16 16 8 27 28 27 28 28 18 19 19 17 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 6 13 13 20 36 36 21 37 37 4 11 11 22 38 38 23 39 39 25 41 41 25 42 42 26 43 43 26 44 44 5 7 7 21 45 45 23 46 46 117.932 116.5147 119.4325 115.7682 120.5999 120.0034 118.2026 120.8135 119.8212 120.1774 119.9962 108.5701 101.6582 109.3868 112.3136 113.6929 110.4923 120.3523 119.6561 119.9718 113.9785 110.3405 109.1545 108.8596 108.1371 106.0475 109.1361 109.7697 101.5234 113.3943 111.9984 110.3524 111.7673 110.4512 109.0497 110.5245 108.2302 106.6472 122.7599 122.2759 114.7639 119.914 119.7046 120.3786 119.8238 120.3325 119.8416 123.0013 110.2421 126.7565 119.9593 119.5378 120.5022 119.8114 120.4968 119.6889 120.1261 119.8193 120.0541 120.1851 119.8109 120.0025 120.0973 119.8781 120.0238 120.2114 119.7242 120.0637 124.5616 108.2364 127.1323 119.9523 120.0305 120.0164 119.9462 120.0258 120.0279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 24 24 24 12 12 14 14 14 35 35 35 11 11 35 35 24 24 24 40 40 40 13 13 40 40 15 15 15 16 16 16 9 9 16 16 9 9 15 15 18 18 18 19 19 19 12 12 19 19 12 12 18 18 6 6 29 29 30 30 7 7 33 33 34 34 8 8 36 36 8 8 37 37 10 10 38 38 10 10 39 39 15 15 41 41 16 16 42 42 18 18 43 43 19 19 44 44 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 17 17 12 12 12 24 24 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 24 24 24 24 9 9 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 27 28 4 11 10 31 32 5 7 17 29 30 17 29 30 3 13 3 13 14 33 34 14 33 34 2 5 2 5 1 27 28 1 27 28 20 36 20 36 21 37 21 37 2 31 32 2 31 32 22 38 22 38 23 39 23 39 1 4 1 4 1 4 3 6 3 6 3 6 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 46 -93.7538 147.6729 30.8298 -8.3724 171.6939 103.5471 -21.2951 -138.0682 4.8324 -178.0195 113.0071 -9.8261 -125.9851 -44.1217 -166.9549 76.8861 10.1334 -174.9067 166.1395 -18.9006 -80.5235 42.9692 159.856 88.2433 -148.264 -31.3771 -179.0576 -2.0036 12.4731 -170.4729 -44.1758 67.4353 -166.1699 136.6489 -111.74 14.6548 -179.0461 1.5591 0.1307 -179.2641 178.6772 -1.8489 -0.4967 178.9773 31.5943 154.2919 -80.0126 -150.0211 -27.3235 98.372 178.3714 -1.9265 -0.0081 179.694 -177.9761 2.6448 0.4148 -178.9644 -3.8767 176.1927 119.7614 -60.1693 -125.4493 54.6201 -104.3983 80.6147 132.1504 -42.8366 15.7036 -159.2834 0.2987 -179.4423 179.6893 -0.0517 0.4352 179.9893 -179.0414 0.5128 -0.3912 179.9184 179.9095 0.2192 -0.424 179.8839 178.9602 -0.7319 -0.3611 179.9571 179.3792 -0.3026 -0.0071 179.6747 -179.5604 0.1214 0.383 -179.4884 -179.9271 0.2015 0.0259 179.8974 179.717 -0.4116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 17020 LenP2D= 52844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 106 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00085 0.00216 0.00251 0.00382 0.00555 0.00810 0.00868 0.01214 0.01394 0.01593 0.01683 0.01900 0.02039 0.02078 0.02089 0.02098 0.02103 0.02108 0.02110 0.02112 0.02115 0.02118 0.02133 0.02173 0.02211 0.02375 0.02421 0.02580 0.03040 0.03154 0.03868 0.04325 0.05123 0.05486 0.05920 0.06095 0.06378 0.06521 0.06550 0.07258 0.08479 0.09737 0.09924 0.10261 0.11455 0.11897 0.13079 0.13327 0.13873 0.14125 0.14468 0.15598 0.15756 0.15883 0.15964 0.15986 0.15994 0.16000 0.16004 0.16055 0.16093 0.16175 0.18425 0.20274 0.20666 0.21252 0.21575 0.21903 0.21954 0.22094 0.22566 0.22962 0.23510 0.23660 0.24186 0.24232 0.24706 0.25438 0.25890 0.26728 0.27932 0.28677 0.29560 0.30219 0.31299 0.31358 0.31751 0.31929 0.32316 0.32455 0.32728 0.32957 0.33303 0.33429 0.33620 0.34320 0.34770 0.34819 0.34904 0.34911 0.34949 0.34978 0.35000 0.35004 0.35141 0.36059 0.36711 0.38417 0.40462 0.40914 0.41611 0.41659 0.41864 0.43392 0.44045 0.44680 0.45060 0.45557 0.45765 0.45824 0.46109 0.46187 0.47279 0.47909 0.51105 0.53740 0.58397 0.68649 0.83004 0.96504 1.53843 RFO step: Lambda=-3.24032894D-08. 1 2 3 0.00159822 0.00000243 0.00000000 0.00000090 0.00000001 0.00000001 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 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 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 2.83427 2.62963 2.82449 2.64925 2.40103 2.36133 2.39160 2.76618 2.59680 1.94617 2.78146 2.59302 1.92802 2.86280 2.68414 2.67601 2.08448 2.08566 2.86638 2.68052 2.67588 2.87999 2.09292 2.09277 2.08524 2.08487 2.92667 2.08894 2.08020 2.66825 2.07197 2.67271 2.07267 2.66752 2.07113 2.67317 2.07255 2.67558 2.07108 2.67086 2.07067 2.67516 2.07054 2.67157 2.07096 2.07100 2.07061 2.06577 2.02479 2.10911 2.07298 2.09825 2.12720 2.09477 2.06119 2.10190 2.09548 2.08557 1.91993 1.80212 1.89577 1.95635 1.95707 1.92563 2.10461 2.09678 2.08104 1.97559 1.92100 1.94695 1.89819 1.87566 1.84073 1.96119 1.90013 1.78639 1.94248 1.94978 1.91753 1.99970 1.89060 1.89900 1.90516 1.86601 1.90155 2.15658 2.12824 1.99818 2.09334 2.09135 2.09813 2.10192 2.08919 2.09202 2.17702 1.93558 2.17053 2.10154 2.08365 2.09793 2.10167 2.09137 2.09014 2.10166 2.08820 2.09332 2.09392 2.09250 2.09670 2.09666 2.09273 2.09378 2.09588 2.09016 2.09715 2.17842 1.92119 2.18343 2.08984 2.09716 2.09614 2.08946 2.09661 2.09712 -1.88336 2.30900 0.26469 -0.06370 3.08805 1.54997 -0.61001 -2.63918 0.06687 -3.09266 2.88580 0.75764 -1.27936 -0.17497 -2.30313 1.94305 0.03412 -3.12718 3.09373 -0.06757 -1.47592 0.65534 2.72015 1.65838 -2.49355 -0.42874 -3.04172 0.08188 0.10703 -3.05256 -0.85033 1.14409 -2.96197 2.31490 -1.97387 0.20325 -3.11517 0.05529 0.00292 -3.10980 3.10494 -0.04680 -0.01325 3.11821 0.84239 2.97860 -1.15403 -2.34136 -0.20515 1.94541 3.10053 -0.05265 0.00072 3.13072 -3.08813 0.05705 0.01187 -3.12613 -0.15183 2.99988 1.98905 -1.14243 -2.30952 0.84219 -2.03405 1.12689 2.12582 -0.99643 0.07140 -3.05084 0.00940 -3.12851 3.12201 -0.01590 0.01126 3.14107 -3.12018 0.00963 -0.01169 3.13573 3.14159 0.00582 -0.01352 3.13042 3.12448 -0.01476 -0.01143 3.13930 3.12647 -0.00598 0.00111 3.13356 -3.12867 0.00378 0.01006 -3.13298 -3.13736 0.00279 0.00249 -3.13766 -3.14147 0.00157 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00015 0.00010 -0.00004 -0.00007 -0.00005 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00002 0.00001 0.00013 0.00012 0.00011 0.00006 0.00001 -0.00003 -0.00009 0.00008 0.00009 0.00008 0.00007 0.00009 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00008 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00008 0.00005 0.00010 0.00007 0.00009 0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00007 -0.00005 -0.00005 -0.00005 0.00001 0.00005 0.00010 -0.00001 0.00001 0.00005 0.00007 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00009 0.00002 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00025 0.00004 0.00004 0.00018 -0.00024 -0.00002 -0.00005 0.00006 0.00001 -0.00001 0.00001 -0.00004 -0.00017 0.00004 0.00008 0.00003 0.00005 0.00003 -0.00002 0.00000 0.00005 -0.00011 0.00000 0.00004 -0.00005 0.00007 -0.00014 0.00006 0.00004 0.00000 -0.00001 0.00005 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00012 0.00010 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00013 0.00012 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00009 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00385 0.00387 0.00389 -0.00080 -0.00086 0.00109 0.00114 0.00103 -0.00010 -0.00037 -0.00192 -0.00192 -0.00195 -0.00163 -0.00164 -0.00166 -0.00002 -0.00013 -0.00028 -0.00040 0.00069 0.00070 0.00066 0.00023 0.00024 0.00020 -0.00031 -0.00058 0.00014 -0.00013 -0.00034 -0.00053 -0.00037 -0.00062 -0.00081 -0.00066 -0.00010 0.00010 0.00018 0.00038 0.00002 0.00012 -0.00026 -0.00016 -0.00023 -0.00024 -0.00018 -0.00011 -0.00012 -0.00006 0.00004 0.00021 -0.00008 0.00009 0.00004 -0.00028 0.00016 -0.00016 -0.00165 -0.00171 -0.00172 -0.00178 -0.00164 -0.00171 0.00042 0.00054 0.00043 0.00055 0.00045 0.00057 -0.00005 -0.00002 -0.00025 -0.00022 0.00021 -0.00001 0.00010 -0.00011 0.00003 0.00011 -0.00015 -0.00007 -0.00018 -0.00021 0.00014 0.00011 0.00000 0.00005 -0.00003 0.00002 -0.00008 -0.00013 0.00014 0.00009 -0.00005 -0.00002 -0.00013 -0.00011 0.00012 0.00010 0.00016 0.00013 0.00006 -0.00005 -0.00006 -0.00005 0.00000 0.00005 0.00009 -0.00001 0.00001 0.00006 0.00008 -0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00005 -0.00009 0.00002 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00022 0.00005 0.00006 0.00016 -0.00024 -0.00002 -0.00005 0.00007 0.00001 -0.00001 0.00000 -0.00005 -0.00015 0.00005 0.00007 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00007 -0.00011 0.00000 0.00005 -0.00007 0.00006 -0.00016 0.00008 0.00004 0.00000 -0.00001 0.00005 0.00006 -0.00003 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00013 0.00011 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00012 0.00012 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00009 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00382 0.00384 0.00385 -0.00078 -0.00088 0.00112 0.00116 0.00106 0.00005 -0.00027 -0.00196 -0.00199 -0.00200 -0.00165 -0.00168 -0.00169 -0.00004 -0.00014 -0.00033 -0.00043 0.00072 0.00073 0.00067 0.00036 0.00037 0.00031 -0.00024 -0.00057 0.00011 -0.00021 -0.00026 -0.00043 -0.00030 -0.00055 -0.00072 -0.00059 -0.00011 0.00008 0.00018 0.00037 0.00003 0.00014 -0.00026 -0.00015 -0.00033 -0.00034 -0.00028 -0.00020 -0.00020 -0.00014 0.00006 0.00021 -0.00007 0.00008 0.00003 -0.00028 0.00016 -0.00015 -0.00156 -0.00166 -0.00162 -0.00172 -0.00156 -0.00165 0.00037 0.00046 0.00037 0.00047 0.00042 0.00052 -0.00006 -0.00002 -0.00025 -0.00021 0.00021 -0.00001 0.00010 -0.00012 0.00002 0.00010 -0.00014 -0.00006 -0.00020 -0.00021 0.00011 0.00011 0.00001 0.00006 -0.00003 0.00002 -0.00008 -0.00014 0.00014 0.00009 -0.00006 -0.00003 -0.00013 -0.00011 0.00015 0.00012 0.00015 0.00012 2.83433 2.62958 2.82444 2.64920 2.40103 2.36138 2.39169 2.76617 2.59681 1.94623 2.78154 2.59300 1.92802 2.86276 2.68411 2.67602 2.08451 2.08565 2.86637 2.68048 2.67592 2.87989 2.09295 2.09280 2.08524 2.08487 2.92669 2.08896 2.08020 2.66826 2.07196 2.67270 2.07266 2.66755 2.07114 2.67316 2.07253 2.67558 2.07107 2.67086 2.07067 2.67515 2.07053 2.67158 2.07096 2.07100 2.07060 2.06555 2.02483 2.10917 2.07314 2.09801 2.12718 2.09472 2.06126 2.10191 2.09546 2.08557 1.91988 1.80197 1.89581 1.95642 1.95710 1.92567 2.10462 2.09677 2.08104 1.97565 1.92089 1.94695 1.89824 1.87559 1.84079 1.96104 1.90021 1.78643 1.94248 1.94978 1.91758 1.99975 1.89057 1.89901 1.90516 1.86602 1.90151 2.15661 2.12811 1.99829 2.09334 2.09132 2.09815 2.10191 2.08918 2.09205 2.17690 1.93570 2.17054 2.10156 2.08367 2.09790 2.10165 2.09138 2.09015 2.10165 2.08820 2.09333 2.09393 2.09251 2.09669 2.09665 2.09270 2.09382 2.09589 2.09016 2.09713 2.17833 1.92122 2.18347 2.08984 2.09717 2.09614 2.08947 2.09663 2.09708 -1.87954 2.31284 0.26854 -0.06449 3.08717 1.55109 -0.60885 -2.63812 0.06692 -3.09293 2.88385 0.75565 -1.28136 -0.17662 -2.30481 1.94136 0.03408 -3.12732 3.09339 -0.06800 -1.47520 0.65606 2.72081 1.65874 -2.49318 -0.42843 -3.04196 0.08131 0.10714 -3.05277 -0.85059 1.14366 -2.96227 2.31435 -1.97459 0.20266 -3.11528 0.05538 0.00311 -3.10942 3.10496 -0.04666 -0.01351 3.11805 0.84206 2.97826 -1.15431 -2.34156 -0.20535 1.94527 3.10059 -0.05244 0.00065 3.13080 -3.08810 0.05677 0.01204 -3.12628 -0.15339 2.99823 1.98743 -1.14414 -2.31108 0.84054 -2.03368 1.12735 2.12620 -0.99595 0.07182 -3.05033 0.00935 -3.12853 3.12176 -0.01611 0.01147 3.14106 -3.12008 0.00951 -0.01167 3.13582 3.14146 0.00576 -0.01373 3.13022 3.12459 -0.01465 -0.01143 3.13936 3.12643 -0.00596 0.00102 3.13343 -3.12853 0.00387 0.01000 -3.13300 -3.13749 0.00269 0.00263 -3.13755 -3.14132 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.006578 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056118e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 25 26 9 17 12 24 14 17 24 11 14 35 13 24 40 9 15 16 27 28 12 18 19 17 29 30 31 32 14 33 34 20 36 21 37 22 38 23 39 25 41 25 42 26 43 26 44 45 46 1.4998 1.3915 1.4947 1.4019 1.2706 1.2496 1.2656 1.4638 1.3742 1.0299 1.4719 1.3722 1.0203 1.5149 1.4204 1.4161 1.1031 1.1037 1.5168 1.4185 1.416 1.524 1.1075 1.1074 1.1035 1.1033 1.5487 1.1054 1.1008 1.412 1.0964 1.4143 1.0968 1.4116 1.096 1.4146 1.0967 1.4159 1.096 1.4134 1.0958 1.4156 1.0957 1.4137 1.0959 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 11 11 14 13 13 24 9 9 15 1 1 1 8 8 27 12 12 18 6 6 6 17 17 29 2 2 2 10 10 31 7 7 7 14 14 33 3 3 6 8 8 20 8 8 21 1 1 4 10 10 22 10 10 23 15 15 25 16 16 25 18 18 26 19 19 26 2 2 5 20 20 21 22 22 23 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 24 14 35 35 24 40 40 15 16 16 8 27 28 27 28 28 18 19 19 17 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 6 13 13 20 36 36 21 37 37 4 11 11 22 38 38 23 39 39 25 41 41 25 42 42 26 43 43 26 44 44 5 7 7 21 45 45 23 46 46 118.3602 116.0117 120.8433 118.773 120.2207 121.8798 120.0218 118.0972 120.4301 120.0619 119.4943 110.0036 103.2537 108.6193 112.0905 112.1321 110.3303 120.585 120.1369 119.2347 113.1927 110.0651 111.5519 108.7583 107.4674 105.466 112.3682 108.8695 102.3526 111.2956 111.7144 109.8664 114.5743 108.3237 108.8049 109.1578 106.9147 108.9507 123.5631 121.9394 114.4875 119.9394 119.8258 120.214 120.4314 119.702 119.864 124.7341 110.9007 124.3624 120.4094 119.3845 120.2028 120.4168 119.8269 119.7559 120.4163 119.6448 119.9386 119.9729 119.8915 120.1321 120.1299 119.9044 119.9649 120.085 119.7571 120.1578 124.8144 110.0759 125.1011 119.7391 120.1587 120.1001 119.7172 120.1268 120.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 9 9 24 24 24 12 12 14 14 14 35 35 35 11 11 35 35 24 24 24 40 40 40 13 13 40 40 15 15 15 16 16 16 9 9 16 16 9 9 15 15 18 18 18 19 19 19 12 12 19 19 12 12 18 18 6 6 29 29 30 30 7 7 33 33 34 34 8 8 36 36 8 8 37 37 10 10 38 38 10 10 39 39 15 15 41 41 16 16 42 42 18 18 43 43 19 19 44 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 17 17 12 12 12 24 24 11 11 11 11 11 11 14 14 14 14 13 13 13 13 13 13 24 24 24 24 9 9 9 9 9 9 15 15 15 15 16 16 16 16 12 12 12 12 12 12 18 18 18 18 19 19 19 19 17 17 17 17 17 17 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 8 27 28 4 11 10 31 32 5 7 17 29 30 17 29 30 3 13 3 13 14 33 34 14 33 34 2 5 2 5 1 27 28 1 27 28 20 36 20 36 21 37 21 37 2 31 32 2 31 32 22 38 22 38 23 39 23 39 1 4 1 4 1 4 3 6 3 6 3 6 25 41 25 41 25 42 25 42 26 43 26 43 26 44 26 44 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 -107.9083 132.2957 15.1658 -3.6499 176.9325 88.8069 -34.951 -151.2138 3.8312 -177.1962 165.3443 43.4097 -73.3019 -10.0252 -131.9599 111.3285 1.9547 -179.1742 177.2574 -3.8714 -84.5641 37.548 155.8529 95.018 -142.8699 -24.565 -174.2777 4.6913 6.1325 -174.8985 -48.7202 65.5515 -169.7086 132.6337 -113.0945 11.6454 -178.4863 3.168 0.1674 -178.1783 177.8997 -2.6812 -0.759 178.6601 48.2654 170.6613 -66.1209 -134.1499 -11.754 111.4638 177.6475 -3.0166 0.0412 179.3771 -176.9371 3.2685 0.6802 -179.1142 -8.6991 171.8807 113.9641 -65.4561 -132.326 48.2538 -116.5424 64.5661 121.8005 -57.091 4.0911 -174.8005 0.5387 -179.2504 178.878 -0.9112 0.645 179.9699 -178.7732 0.5517 -0.6697 179.6638 179.9999 0.3334 -0.7748 179.3599 179.0198 -0.8455 -0.6551 179.8688 179.1334 -0.3427 0.0634 179.5398 -179.2598 0.2166 0.5763 -179.5063 -179.7574 0.16 0.1424 -179.7749 -179.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21369999999973 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-7.9195 4.1954 3.7242 7.4470 9.4860 -6.5975 7.9919 97.4252 -20.3685 -46.8829 7.8442 18.2355 -33.2805 13.2066 22.1132 -8.1378 -4317.0591 -5017.5538 -1973.7995 390.5108 17.4483 687.5431 288.7858 72.6295 455.0270 -1690.0161 -1028.2862 -1070.2186 164.3857 48.7381 85.8506 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 0 336.21369999999973 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988488 0.000000 4.797442 5.583973 0.000000 2.340775 7.154156 5.249251 0.000000 3.465573 2.364947 4.734684 5.646531 0.000000 2.605070 4.531235 2.330929 3.673517 3.032323 0.000000 4.677341 2.273514 3.502868 6.450748 2.341298 3.061551 0.000000 2.469615 6.073699 7.005446 3.767628 4.348467 4.689600 6.327946 0.000000 1.499832 5.673481 6.295948 2.832105 4.277623 4.087814 5.853374 1.514927 0.000000 4.623686 2.502058 7.063852 6.798157 3.451064 5.464029 4.402773 5.123972 4.649577 0.000000 2.402535 5.733986 2.834287 2.456378 4.270048 1.463798 4.431126 4.617805 3.812077 6.237549 0.000000 5.124676 1.494658 6.797888 7.414596 2.797665 5.365373 3.649172 5.646178 5.413365 1.516821 6.429852 0.000000 4.706939 3.673133 2.468781 6.127199 2.886742 2.459911 1.471886 6.450389 6.057342 5.630788 3.842166 4.934640 0.000000 3.933417 4.540190 1.270568 4.883866 3.474033 1.374169 2.541851 6.005362 5.411104 6.005742 2.468524 5.674913 1.548726 0.000000 2.959207 5.347578 6.862389 4.722148 3.468097 4.557084 5.684701 1.420388 2.547981 4.714330 4.905253 4.884932 5.847514 5.725123 0.000000 3.649833 7.467676 8.148826 4.270687 5.709148 5.878165 7.713706 1.416083 2.539600 6.379807 5.600557 6.957219 7.747182 7.220769 2.450174 0.000000 1.391540 5.978976 4.316159 1.249561 4.449187 2.494493 5.214391 3.431511 2.483677 5.865217 1.524024 6.333879 4.924869 3.770557 4.076378 4.305395 0.000000 5.061312 3.005959 7.104408 6.988115 4.362883 5.795104 4.705292 5.974314 5.177780 1.418471 6.431631 2.549963 5.989156 6.220695 5.806055 7.216898 6.123396 0.000000 4.376805 3.686306 7.725313 6.492447 3.885344 5.820596 5.374349 4.245874 3.964653 1.416012 6.401563 2.542156 6.414972 6.622733 3.957160 5.347384 5.716066 2.445214 0.000000 4.309091 6.260528 7.898918 5.858285 4.344025 5.663140 6.638065 2.452156 3.842471 5.710079 6.063439 5.691039 6.724586 6.748816 1.411978 2.822290 5.303392 6.930564 4.880529 0.000000 4.816111 8.145543 9.046321 5.510929 6.281858 6.778846 8.443548 2.456527 3.842109 7.143879 6.647271 7.542186 8.433627 8.063135 2.831861 1.414338 5.490227 8.146126 6.058310 2.446945 0.000000 5.258801 4.364619 7.792877 6.889175 5.407847 6.424220 5.853973 6.077110 5.114902 2.455950 6.773563 3.847273 7.023593 7.001030 6.213116 7.170264 6.236519 1.411593 2.824607 7.390419 8.208353 0.000000 4.618487 4.863808 8.376329 6.400715 5.040231 6.461201 6.413792 4.400741 3.895922 2.456497 6.759973 3.844288 7.401370 7.373739 4.543274 5.294071 5.852190 2.825053 1.414581 5.521566 6.149543 2.446808 0.000000 4.140017 1.401920 4.482862 6.236501 1.265580 3.295995 1.372165 5.394263 5.062068 3.271049 4.611656 2.457087 2.486486 3.331629 4.641703 6.793114 5.007984 3.890127 4.135196 5.573642 7.462271 5.085431 5.284031 0.000000 5.083747 7.621075 8.936850 6.200509 5.710811 6.688809 7.974788 2.837730 4.352288 6.855921 6.849799 6.992066 7.984366 7.857973 2.454098 2.448524 5.913500 8.022397 5.859154 1.415855 1.413360 8.307195 6.250266 6.939912 0.000000 5.057778 5.139736 8.408402 6.603903 5.701166 6.741966 6.622510 5.368434 4.516343 2.840220 6.938978 4.356228 7.674422 7.547570 5.667852 6.279519 6.111843 2.450053 2.450442 6.775134 7.290678 1.415634 1.413735 5.685880 7.511026 0.000000 2.055439 5.159548 6.607868 3.649648 4.191785 4.470913 5.709263 2.183717 1.103061 3.772264 4.383037 4.744565 6.175922 5.683613 2.920022 3.239511 3.201226 4.226478 3.038071 4.233193 4.461287 4.070803 2.831253 4.810044 4.862015 3.418425 0.000000 2.127120 6.649923 6.721233 2.368285 5.309993 4.658118 6.718230 2.184706 1.103682 5.549314 4.037766 6.427054 6.833060 5.993020 3.468767 2.657630 2.537194 5.905421 4.837039 4.633196 4.068188 5.626366 4.505477 6.038106 4.876416 4.941521 1.811299 0.000000 3.089566 6.013855 2.650992 2.819520 4.930658 2.117015 4.662190 5.459062 4.434527 6.529386 1.107528 6.813078 4.153678 2.680446 5.837521 6.439311 2.152869 6.483622 6.820151 7.064181 7.577172 6.732637 7.072124 5.025187 7.853217 7.029966 4.855645 4.530713 0.000000 3.192372 6.633266 3.021589 2.700240 4.976161 2.135445 5.150969 5.076763 4.483989 7.244794 1.107445 7.350622 4.295147 2.895843 5.360397 5.881260 2.135954 7.510870 7.350757 6.359767 6.814974 7.864605 7.726905 5.413467 7.028974 7.975892 5.216242 4.604417 1.762725 0.000000 5.006637 2.125661 6.959727 7.346016 2.445818 5.334043 3.895312 5.155477 5.214471 2.175802 6.427085 1.103460 4.974783 5.751132 4.190707 6.411875 6.270488 3.462917 2.645841 4.809374 6.829361 4.629324 4.057176 2.569821 6.136423 4.868897 4.683030 6.288992 6.976118 7.250339 0.000000 6.219521 2.038807 7.607871 8.496365 3.760751 6.356282 4.283891 6.680840 6.473268 2.180879 7.462831 1.103265 5.646271 6.531219 5.881464 7.955498 7.416251 2.921244 3.227540 6.575526 8.477565 4.230132 4.446131 3.260415 7.864640 4.851863 5.749130 7.472631 7.793857 8.386384 1.806166 0.000000 4.774810 3.944008 3.180369 6.276567 2.640902 2.718655 2.100343 6.166107 6.035558 5.837605 4.123763 5.016063 1.105420 2.178109 5.395611 7.402689 5.082206 6.432230 6.469958 6.086920 7.925748 7.501835 7.545281 2.644328 7.345760 8.010604 6.250243 6.871810 4.679211 4.426095 4.813305 5.748623 0.000000 5.739458 4.335614 2.542420 6.994782 3.905694 3.353069 2.103034 7.542054 7.121986 6.487678 4.607540 5.708689 1.100794 2.145305 6.933562 8.825983 5.834464 6.737615 7.379754 7.766547 9.499229 7.803352 8.375025 3.342014 9.026147 8.566654 7.232168 7.860262 4.761280 4.947921 5.819493 6.288842 1.795563 0.000000 2.185494 3.923524 3.244831 3.851459 2.134322 1.029868 2.860803 3.967105 3.537189 4.711841 2.157451 4.572688 2.588280 2.091319 3.653851 5.241831 2.615131 5.243742 4.977904 4.763519 6.073744 5.941728 5.721911 2.674281 5.875418 6.165751 3.854170 4.300925 2.937030 2.855121 4.424894 5.603201 2.600247 3.644745 0.000000 2.725197 4.281655 6.144058 4.834140 2.385260 3.897972 4.633635 2.183769 2.756663 3.937878 4.519894 3.935324 4.906266 4.944435 1.096441 3.443656 3.947838 5.051563 3.458805 2.180372 3.928112 5.651409 4.297839 3.552493 3.447792 5.336166 2.911404 3.818709 5.403536 5.097845 3.270933 4.960095 4.498043 5.991639 2.907093 0.000000 3.942411 8.157620 8.490676 4.024300 6.496676 6.301320 8.351522 2.178864 2.742449 6.947094 5.782903 7.682166 8.364062 7.672545 3.443929 1.096812 4.361585 7.621250 5.905658 3.918959 2.179044 7.390346 5.614533 7.503000 3.441365 6.432867 3.457108 2.400179 6.508310 6.036906 7.244043 8.689155 8.116477 9.428283 5.792823 4.349541 0.000000 5.614702 2.762405 6.859438 7.491269 4.561591 5.885902 4.360471 6.802354 5.964558 2.176899 6.626599 2.751114 5.723635 6.069570 6.559147 8.103006 6.556778 1.095997 3.436516 7.685961 9.037013 2.179537 3.921037 3.797783 8.854525 3.444358 5.094147 6.691985 6.570674 7.703835 3.811364 2.908693 6.289414 6.325890 5.449352 5.700575 8.522484 0.000000 4.474966 3.971318 7.963374 6.647526 3.721578 5.930518 5.571345 3.856286 3.980086 2.180097 6.572789 2.747538 6.494980 6.784334 3.310731 4.888489 5.863987 3.440606 1.096748 4.009657 5.381634 3.921274 2.178043 4.238178 5.005999 3.442111 3.253628 4.933760 7.147981 7.422525 2.390692 3.445498 6.361713 7.494780 4.987703 2.904012 5.599400 4.343871 0.000000 5.408796 2.373675 3.845455 7.110952 3.224455 3.825881 1.020266 7.155776 6.560521 4.594268 5.088307 3.862501 2.170275 3.143226 6.567999 8.557888 5.905891 4.643807 5.743558 7.556858 9.340343 5.812094 6.732025 2.059725 8.899546 6.763569 6.305018 7.386313 5.125896 5.851203 4.337168 4.301307 2.964458 2.377869 3.747534 5.506587 9.152388 4.074310 6.078080 0.000000 4.985723 6.087101 8.061359 6.691742 4.219384 5.941861 6.503812 3.443574 4.719925 5.814398 6.561279 5.522635 6.608005 6.867642 2.173859 3.918193 6.005738 7.127967 5.130921 1.095967 3.440239 7.760634 5.985039 5.428722 2.180514 7.265955 5.011141 5.598142 7.573765 6.847162 4.524831 6.308645 5.860909 7.593782 5.005433 2.505881 5.014787 7.800882 4.171338 7.421305 0.000000 5.749090 9.234184 9.975205 6.142801 7.373814 7.742644 9.521246 3.447185 4.716605 8.155541 7.497347 8.601934 9.469764 9.040543 3.927592 2.178463 6.294850 9.127807 7.012954 3.441753 1.095751 9.101372 6.985585 8.555179 2.180167 8.100673 5.348065 4.751203 8.406688 7.584250 7.888282 9.520349 8.951189 10.526196 7.089744 5.023793 2.506584 10.046928 6.345646 10.420500 4.348096 0.000000 5.933075 5.043370 8.083479 7.331738 6.244030 6.954513 6.371726 6.966360 5.871695 3.447117 7.211488 4.724302 7.531855 7.431870 7.195089 8.033201 6.748572 2.176074 3.920277 8.416330 9.140403 1.095682 3.440172 5.789177 9.313098 2.180362 4.867483 6.254673 7.006325 8.312485 5.595528 5.008445 8.129926 8.222168 6.604863 6.629573 8.157350 2.509211 5.016924 6.191094 8.811777 10.008118 0.000000 4.898209 5.796925 9.062843 6.501877 5.670602 7.016822 7.266188 4.164078 3.871523 3.446376 7.191566 4.717647 8.149494 8.048128 4.456324 4.796339 6.109839 3.920939 2.177359 5.287114 5.571264 3.441988 1.095904 6.096271 5.790471 2.180907 2.917945 4.356905 7.580429 8.082520 4.738492 5.327514 8.200847 9.167267 6.251730 4.474633 5.054112 5.016920 2.502867 7.669969 5.853565 6.301201 4.348637 0.000000 6.146094 8.400440 9.800079 7.219020 6.496537 7.603780 8.774181 3.933655 5.448192 7.702696 7.816527 7.730942 8.751452 8.715133 3.446386 3.442367 6.944590 8.930052 6.704066 2.182846 2.179970 9.258474 7.141279 7.734539 1.095927 8.449747 5.936465 5.952504 8.847307 7.926085 6.800147 8.533067 8.025062 9.759573 6.787475 4.352284 4.347299 9.753166 5.771740 9.711154 2.513419 2.513046 10.286406 6.641497 0.000000 5.616012 6.205613 9.114360 6.852372 6.691396 7.470770 7.591199 5.843325 4.925528 3.935935 7.487370 5.451826 8.586116 8.328746 6.346297 6.578793 6.545078 3.442929 3.444060 7.440718 7.636060 2.182131 2.180732 6.708013 8.023803 1.095717 3.877255 5.128035 7.508986 8.500534 5.944708 5.924031 8.950671 9.476141 6.960933 6.148738 6.562608 4.350029 4.347450 7.718516 8.027987 8.343691 2.512853 2.514738 8.965956 0.000000 0.1938466 0.1700053 0.1243092 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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 16639 LenP2D= 50789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 291 291 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.64322218339 -1219.50379046243 0.139431720956 -1219.94608376824 -0.442293305805 -1220.00757984136 -0.061496073123 -1220.11566193461 -0.108082093250 -1220.12340059134 -0.007738656732 -1220.12541482947 -0.002014238127 -1220.12554176837 -0.000126938895 -1220.12555883399 -0.000017065621 -1220.12577646996 -0.000217635975 -1220.12578208954 -0.000005619575 -1220.12577999161 0.000002097929 -1220.12578276932 -0.000002777711 -1220.12578284227 -0.000000072953 -1220.12578284641 -0.000000004139 -1220.12578284662 -0.000000000208 -1220.12578284662 -0.000000000003 -1220.12578284664 -0.000000000017 -1220.12578285 18 1.215488623451e+03 -7.663068453416e+03 2.820861017501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. -1.52262926e+00 5.90485119e-01 7.91313138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 7 7 6 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 1 -0.008062247 -0.012153815 0.013318860 -0.007739935 -0.009025718 -0.000009831 0.019013041 -0.052577427 -0.047227412 0.032479281 0.029302904 -0.053635995 0.041296902 0.042470191 0.018938175 -0.000924626 0.002538895 -0.008440288 0.010268100 0.008212445 0.005345880 -0.000759094 -0.002063078 -0.010266811 -0.013528565 -0.003655444 -0.005327321 0.001214247 0.003988203 0.009252934 0.015190834 -0.008607832 0.005142215 -0.008726136 -0.002416798 0.007782605 0.001090232 -0.005859481 0.010463873 -0.007323594 0.047588716 0.046675123 -0.000857668 -0.010606673 0.005839764 -0.000025008 -0.000381348 -0.005523592 -0.016452663 -0.026340161 0.040549072 -0.001583492 -0.009390644 0.000326234 -0.000634371 0.004056115 0.004544610 -0.000032512 -0.001329120 0.009227704 0.000974914 0.010004913 -0.004347651 -0.002840511 -0.007284344 -0.007419555 -0.001167455 0.011410047 -0.001812323 -0.029476822 -0.058880978 -0.016197253 0.000769838 0.009530549 0.005628263 -0.002342152 0.005126777 -0.009982192 0.003421734 0.005646952 -0.003337442 -0.001374555 0.002258792 0.001486949 -0.005905802 0.007766184 0.009663052 -0.006090425 -0.001387022 -0.005141998 -0.002776241 -0.000302124 -0.002205163 0.000976820 0.006308914 -0.000230496 -0.005160332 -0.000089497 -0.007770395 -0.000754006 0.009267061 -0.004292341 0.000271334 -0.007574673 0.002233161 0.000146098 0.001336463 0.000306248 0.000382342 -0.000598593 -0.005026590 0.000227006 -0.002331798 0.000477380 0.001023720 0.001829713 0.003199071 -0.004905698 0.002578963 0.000400160 -0.000133913 -0.000362597 0.004939989 0.000963928 0.004565751 -0.002010766 -0.000894398 -0.002708210 -0.003330611 0.000673005 0.003857987 -0.000715888 0.000655720 0.004514006 0.002834879 -0.000566874 0.001766833 -0.004324286 0.058880978 0.014607533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.14769192486 -1220.14771197183 -0.000020046967 -1220.14771147323 0.000000498605 -1220.14771210690 -0.000000633673 -1220.14771212961 -0.000000022713 -1220.14771214038 -0.000000010771 -1220.14771214086 -0.000000000475 -1220.14771214091 -0.000000000051 -1220.14771214095 -0.000000000040 -1220.14771214 9 1.214320240087e+03 -7.459834006529e+03 2.719901818843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 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 V V V V V V V V V V V V V V V V -18.815503 -18.812902 -18.766051 -18.764702 -18.733837 -14.050809 -14.023963 -10.062130 -10.038102 -9.999950 -9.971157 -9.959522 -9.956295 -9.952009 -9.929671 -9.920267 -9.919507 -9.919338 -9.919040 -9.918952 -9.918060 -9.911073 -9.910448 -9.910132 -9.908636 -9.903759 -1.022534 -1.013847 -0.947133 -0.941449 -0.938157 -0.871746 -0.845319 -0.791038 -0.781361 -0.722517 -0.715060 -0.695321 -0.687071 -0.676957 -0.669394 -0.637484 -0.627540 -0.567832 -0.559447 -0.553271 -0.544400 -0.543271 -0.532608 -0.512689 -0.505013 -0.488635 -0.473754 -0.465313 -0.459905 -0.441170 -0.439461 -0.427238 -0.425510 -0.418779 -0.412907 -0.410930 -0.404850 -0.404567 -0.396319 -0.393433 -0.387861 -0.384140 -0.378047 -0.373963 -0.370965 -0.366649 -0.355065 -0.343104 -0.332967 -0.328227 -0.322865 -0.321159 -0.319904 -0.312062 -0.308993 -0.306388 -0.295514 -0.267613 -0.262823 -0.255025 -0.246223 -0.238773 -0.238588 -0.235516 -0.229199 -0.225592 -0.217750 -0.199022 -0.058259 -0.051904 -0.050578 -0.046798 -0.039861 -0.034621 -0.022674 0.039641 0.043887 0.057406 0.075436 0.079740 0.086864 0.093453 0.096703 0.097797 0.103871 0.107284 0.119958 0.120743 0.127395 0.129355 0.133264 0.135223 0.139052 0.140046 0.142657 0.146568 0.151362 0.158867 0.162572 0.166369 0.168548 0.175284 0.179609 0.182099 0.190522 0.192661 0.201033 0.203208 0.215458 0.224982 0.229986 0.234783 0.242306 0.243229 0.250238 0.256184 0.258104 0.270064 0.270425 0.276823 0.277864 0.280601 0.285564 0.290223 0.296242 0.298484 0.304346 0.306298 0.322257 0.325495 0.327469 0.329829 0.338605 0.340210 0.346263 0.352117 0.357384 0.358162 0.358953 0.362819 0.369921 0.372041 0.377628 0.384106 0.388621 0.393636 0.397488 0.406002 0.409128 0.415343 0.418094 0.422010 0.426932 0.429704 0.439583 0.443645 0.451046 0.456041 0.470575 0.474888 0.476627 0.483770 0.489133 0.498342 0.508015 0.512384 0.513859 0.521090 0.534413 0.559384 0.570501 0.580267 0.595167 0.596985 0.608178 0.609908 0.612997 0.629731 0.635069 0.638316 0.642427 0.653771 0.665426 0.681239 0.693527 0.704455 0.707705 0.719222 0.730578 0.750344 0.760542 0.765848 0.770814 0.779732 0.787139 0.798913 0.825397 0.840947 0.844459 0.856664 0.866075 0.885041 0.890801 0.902137 0.908149 0.912156 0.918422 0.928545 0.944073 0.946559 0.957239 0.970600 0.979178 0.991102 0.996194 1.012766 1.018690 1.033458 1.051808 1.070381 1.079495 1.101370 1.109705 1.111061 1.124957 1.156015 1.163209 1.170363 1.186353 1.204560 1.232084 1.253491 1.259081 1.290599 1.304317 1.310809 1.346679 1.370135 1.426055 1.447979 1.466615 1.482880 1.563592 1.650669 1.659656 1.710632 1.723121 1.741197 22.289073 22.302733 22.346042 22.382699 22.425669 22.511288 22.523625 22.544024 22.554102 22.579483 22.583786 22.587531 22.605354 22.641623 22.649767 22.665819 22.680467 22.765906 22.784160 31.457483 31.492409 41.491283 41.502272 41.535669 41.539258 41.552325 29.116136 29.115660 29.117092 29.117365 29.117968 22.045793 22.045036 15.959246 15.957228 15.957952 15.958028 15.957306 15.957038 15.956845 15.955302 15.955393 15.956267 15.954383 15.956066 15.956013 15.955020 15.955070 15.955945 15.956326 15.955889 15.954234 2.409552 2.484940 2.461364 2.730741 2.807840 2.090889 2.121871 1.503964 1.505487 1.603447 1.637899 1.652429 1.608480 1.608587 1.706586 1.712759 1.662007 1.696259 1.469152 1.499124 1.528915 1.533629 1.721834 1.546148 1.650304 1.570275 1.066696 1.056952 1.520732 1.491375 1.271419 1.374924 1.517586 1.360475 1.592883 1.565045 1.881512 1.635510 1.503514 1.525856 1.539147 1.274373 1.425145 1.295110 1.336452 1.495108 1.653536 2.141712 1.104846 1.670358 1.050220 1.583766 1.579279 1.827403 1.544144 1.651077 1.666599 2.294651 2.296489 2.185512 2.227544 1.207611 2.301331 1.272757 1.165018 1.298269 1.992674 2.346430 1.490521 1.376417 2.053332 1.686018 1.420670 2.187249 2.337232 2.125271 2.082528 1.527225 1.483017 1.390715 1.530453 1.532550 1.408493 1.542314 1.375733 1.437442 1.115844 1.491953 1.601798 1.273334 1.419119 1.467044 1.333553 1.366336 1.278276 1.398828 1.219776 1.433190 1.626286 1.395481 1.340499 1.508458 1.740661 1.734758 1.646320 1.464424 1.626218 1.406108 1.284336 1.282915 1.251238 1.536541 1.503897 1.521283 1.492730 1.284122 1.408211 1.708220 1.418468 1.505577 1.604985 1.623309 1.466805 1.501981 1.440055 1.592868 1.462803 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 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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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.13240 0.85929 0.95036 0.89152 1.11580 1.08225 1.21894 0.29099 0.30642 0.43769 1.13238 0.85933 0.94811 0.89261 1.00168 1.13054 1.28884 0.19686 0.35573 0.48843 1.13253 0.85920 0.97326 0.85887 1.06372 1.11858 1.19200 0.35211 0.31818 0.40946 1.13254 0.85915 0.97732 0.85497 1.14758 1.18713 1.04048 0.37760 0.38338 0.27526 1.13247 0.85924 0.96486 0.87028 1.21322 1.08980 1.09211 0.40007 0.27099 0.42612 1.15915 0.83116 0.82614 0.70641 1.09707 1.00873 1.01247 0.36370 0.16566 0.20941 1.15909 0.83126 0.82113 0.69135 0.96316 0.96684 1.19769 0.12821 0.12162 0.47972 1.17439 0.81403 0.75799 0.37417 0.79637 0.88696 0.90459 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H H H H H H H H H H H H H H H H H H -0.285671 -0.294506 -0.277900 -0.235423 -0.319154 -0.379898 -0.360060 0.455463 -0.454355 0.457938 -0.417687 -0.454136 -0.517586 0.250993 -0.370803 -0.433380 0.246979 -0.352205 -0.409727 -0.238214 -0.218094 -0.216738 -0.237290 0.335886 -0.237960 -0.243038 0.262402 0.246300 0.275361 0.267137 0.241922 0.238874 0.257625 0.255588 0.406931 0.299912 0.237130 0.247106 0.240612 0.335595 0.230957 0.228463 0.230359 0.240850 0.229356 0.234085 0.00000 -1.92111576e+00 7.15262270e-01 7.03009525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8830 1.8180 1.7869 5.5083 -160.4874 -147.2328 -143.2793 15.7099 7.8403 -5.3934 -10.1542 3.1004 7.0539 15.7099 7.8403 -5.3934 -37.4257 113.3146 -2.5299 -51.0694 30.2565 9.4779 -37.8891 4.2977 13.7290 -1.6283 -5211.7644 -5591.7885 -2240.2060 43.1251 16.2856 459.9732 305.0254 122.9745 371.8929 -1928.3658 -1184.8881 -1136.8753 159.1627 -12.1775 -56.5146 0 -1220.1477121 4.581E-9 1.256E-5 -7.549431,2.3050496,5.2443814,11.6799229,5.8291068,-4.0098879 C01 [X(C19H20N2O5)] -1.9211158 0.7152623 0.7030095 @ -0.000008554 -0.000008538 -0.000019187 0.000024869 -0.000003066 0.000002554 0.000000737 0.000013045 0.000001318 0.000005404 0.000010024 -0.000001102 -0.000004961 0.000023479 0.000022304 0.000017626 -0.000021296 -0.000018513 -0.000030699 0.000013000 0.000036926 -0.000005606 -0.000021023 0.000018368 0.000004727 0.000037025 0.000005297 -0.000000423 -0.000029677 0.000001622 -0.000019472 0.000042236 -0.000006100 -0.000002818 0.000008149 -0.000001286 0.000004726 -0.000013118 -0.000017160 -0.000002448 0.000022468 0.000003469 -0.000003011 0.000001125 -0.000001912 0.000008230 0.000002787 -0.000004217 -0.000003391 -0.000023786 0.000011901 0.000009186 0.000005541 0.000004994 0.000021610 0.000011700 -0.000001124 -0.000005189 0.000004769 0.000009242 -0.000015691 0.000003988 -0.000000632 -0.000004733 -0.000005706 0.000003333 -0.000005068 0.000007108 0.000006897 0.000005963 -0.000032363 -0.000059574 0.000000568 -0.000001644 0.000004775 -0.000000602 -0.000009159 -0.000002752 -0.000011214 -0.000007254 0.000000946 -0.000004592 -0.000002633 -0.000008417 0.000003222 -0.000002883 -0.000018049 0.000016955 0.000001351 0.000004293 -0.000006508 0.000004253 0.000002730 0.000004817 -0.000009644 0.000001302 0.000001894 0.000004276 -0.000004771 0.000010942 -0.000014415 0.000000817 -0.000000864 0.000005635 0.000014147 0.000009757 0.000004315 -0.000002202 -0.000005539 0.000003656 0.000003661 -0.000002172 -0.000008968 -0.000002375 -0.000002502 -0.000004535 0.000000945 0.000010479 -0.000005201 -0.000007390 -0.000002163 -0.000000671 -0.000001479 -0.000004373 0.000000356 0.000004853 0.000000478 -0.000000867 0.000004310 -0.000004073 -0.000002431 0.000001115 -0.000003545 -0.000001495 0.000000652 -0.000001978 0.000000084 0.000005471 336.21369999999973 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000297859 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H20N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32029.inp" -scrdir="/scratch/" chk=000297859-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 000297859 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 16 16 16 16 16 14 14 12 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 1 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 0 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 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 (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| 0.000235 0.000059 0.063106 0.025460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2305.4642149038 300 704 300 94 94 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 46 46 46 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 0 336.21369999999973 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.988489 0.000000 4.797442 5.583974 0.000000 2.340775 7.154156 5.249251 0.000000 3.465574 2.364947 4.734685 5.646531 0.000000 2.605070 4.531235 2.330929 3.673517 3.032323 0.000000 4.677341 2.273515 3.502868 6.450747 2.341298 3.061551 0.000000 2.469615 6.073699 7.005446 3.767628 4.348468 4.689599 6.327946 0.000000 1.499831 5.673481 6.295948 2.832104 4.277624 4.087814 5.853374 1.514927 0.000000 4.623686 2.502058 7.063852 6.798157 3.451064 5.464030 4.402773 5.123972 4.649577 0.000000 2.402535 5.733986 2.834287 2.456377 4.270048 1.463798 4.431126 4.617805 3.812076 6.237549 0.000000 5.124677 1.494658 6.797888 7.414596 2.797666 5.365374 3.649172 5.646179 5.413365 1.516822 6.429852 0.000000 4.706939 3.673133 2.468780 6.127199 2.886742 2.459911 1.471886 6.450390 6.057342 5.630788 3.842166 4.934640 0.000000 3.933417 4.540190 1.270569 4.883866 3.474034 1.374170 2.541851 6.005362 5.411104 6.005742 2.468524 5.674913 1.548726 0.000000 2.959207 5.347579 6.862389 4.722148 3.468097 4.557083 5.684701 1.420389 2.547982 4.714331 4.905253 4.884933 5.847514 5.725123 0.000000 3.649834 7.467676 8.148827 4.270687 5.709148 5.878165 7.713706 1.416083 2.539600 6.379807 5.600557 6.957219 7.747183 7.220770 2.450175 0.000000 1.391539 5.978976 4.316159 1.249560 4.449187 2.494493 5.214391 3.431511 2.483676 5.865217 1.524024 6.333879 4.924869 3.770557 4.076377 4.305395 0.000000 5.061313 3.005959 7.104409 6.988115 4.362884 5.795105 4.705292 5.974314 5.177780 1.418470 6.431631 2.549962 5.989156 6.220695 5.806055 7.216898 6.123397 0.000000 4.376805 3.686307 7.725314 6.492447 3.885344 5.820597 5.374349 4.245875 3.964654 1.416012 6.401563 2.542157 6.414972 6.622734 3.957160 5.347384 5.716067 2.445214 0.000000 4.309092 6.260528 7.898919 5.858285 4.344025 5.663140 6.638065 2.452156 3.842472 5.710079 6.063439 5.691040 6.724587 6.748816 1.411978 2.822290 5.303392 6.930564 4.880529 0.000000 4.816111 8.145543 9.046321 5.510930 6.281858 6.778845 8.443548 2.456527 3.842110 7.143879 6.647271 7.542186 8.433627 8.063135 2.831861 1.414338 5.490226 8.146125 6.058310 2.446945 0.000000 5.258802 4.364619 7.792878 6.889175 5.407847 6.424220 5.853973 6.077110 5.114902 2.455950 6.773563 3.847273 7.023594 7.001030 6.213116 7.170264 6.236520 1.411593 2.824607 7.390419 8.208353 0.000000 4.618488 4.863808 8.376329 6.400715 5.040231 6.461201 6.413792 4.400741 3.895922 2.456497 6.759972 3.844289 7.401370 7.373739 4.543275 5.294071 5.852190 2.825053 1.414580 5.521567 6.149543 2.446808 0.000000 4.140016 1.401921 4.482862 6.236500 1.265580 3.295994 1.372165 5.394263 5.062068 3.271049 4.611655 2.457087 2.486486 3.331629 4.641703 6.793114 5.007983 3.890128 4.135196 5.573642 7.462270 5.085432 5.284031 0.000000 5.083747 7.621075 8.936850 6.200509 5.710811 6.688809 7.974788 2.837729 4.352288 6.855921 6.849799 6.992066 7.984366 7.857973 2.454097 2.448524 5.913499 8.022397 5.859154 1.415855 1.413359 8.307195 6.250265 6.939912 0.000000 5.057779 5.139737 8.408402 6.603903 5.701167 6.741966 6.622510 5.368435 4.516343 2.840220 6.938978 4.356229 7.674423 7.547570 5.667854 6.279520 6.111844 2.450053 2.450442 6.775135 7.290678 1.415634 1.413736 5.685880 7.511027 0.000000 2.055440 5.159548 6.607868 3.649648 4.191785 4.470913 5.709263 2.183718 1.103062 3.772264 4.383037 4.744565 6.175922 5.683613 2.920023 3.239512 3.201226 4.226478 3.038071 4.233194 4.461288 4.070802 2.831253 4.810043 4.862015 3.418425 0.000000 2.127119 6.649923 6.721233 2.368285 5.309993 4.658117 6.718230 2.184706 1.103681 5.549314 4.037766 6.427054 6.833060 5.993020 3.468767 2.657630 2.537193 5.905422 4.837039 4.633196 4.068188 5.626367 4.505478 6.038105 4.876416 4.941522 1.811299 0.000000 3.089566 6.013855 2.650992 2.819520 4.930658 2.117015 4.662190 5.459063 4.434526 6.529386 1.107528 6.813078 4.153677 2.680446 5.837521 6.439312 2.152869 6.483622 6.820152 7.064181 7.577173 6.732637 7.072124 5.025186 7.853217 7.029967 4.855645 4.530713 0.000000 3.192372 6.633266 3.021589 2.700239 4.976161 2.135445 5.150969 5.076763 4.483988 7.244793 1.107445 7.350622 4.295147 2.895842 5.360397 5.881261 2.135954 7.510870 7.350757 6.359767 6.814974 7.864605 7.726905 5.413466 7.028974 7.975892 5.216242 4.604416 1.762725 0.000000 5.006637 2.125660 6.959727 7.346016 2.445818 5.334042 3.895312 5.155477 5.214471 2.175803 6.427085 1.103460 4.974783 5.751132 4.190707 6.411875 6.270488 3.462917 2.645842 4.809374 6.829361 4.629324 4.057176 2.569821 6.136423 4.868897 4.683030 6.288992 6.976118 7.250339 0.000000 6.219521 2.038806 7.607871 8.496364 3.760751 6.356282 4.283890 6.680839 6.473268 2.180879 7.462831 1.103264 5.646271 6.531218 5.881464 7.955497 7.416250 2.921244 3.227540 6.575525 8.477564 4.230132 4.446131 3.260415 7.864640 4.851863 5.749129 7.472630 7.793856 8.386383 1.806166 0.000000 4.774810 3.944008 3.180369 6.276567 2.640901 2.718655 2.100343 6.166107 6.035558 5.837604 4.123763 5.016063 1.105420 2.178110 5.395610 7.402689 5.082206 6.432230 6.469958 6.086920 7.925748 7.501834 7.545281 2.644328 7.345759 8.010604 6.250243 6.871809 4.679211 4.426095 4.813305 5.748622 0.000000 5.739458 4.335614 2.542420 6.994782 3.905693 3.353068 2.103034 7.542054 7.121986 6.487679 4.607540 5.708690 1.100793 2.145304 6.933561 8.825983 5.834463 6.737616 7.379755 7.766547 9.499229 7.803352 8.375025 3.342014 9.026147 8.566654 7.232168 7.860261 4.761279 4.947921 5.819493 6.288842 1.795562 0.000000 2.185493 3.923524 3.244832 3.851459 2.134322 1.029869 2.860803 3.967104 3.537188 4.711840 2.157451 4.572688 2.588280 2.091320 3.653851 5.241831 2.615130 5.243742 4.977904 4.763519 6.073744 5.941728 5.721911 2.674280 5.875418 6.165751 3.854169 4.300924 2.937030 2.855122 4.424894 5.603200 2.600247 3.644745 0.000000 2.725197 4.281655 6.144058 4.834140 2.385260 3.897971 4.633635 2.183770 2.756663 3.937878 4.519894 3.935325 4.906265 4.944435 1.096441 3.443656 3.947838 5.051564 3.458806 2.180372 3.928112 5.651409 4.297840 3.552492 3.447793 5.336167 2.911405 3.818709 5.403535 5.097845 3.270933 4.960095 4.498042 5.991638 2.907092 0.000000 3.942410 8.157620 8.490676 4.024300 6.496676 6.301319 8.351522 2.178864 2.742449 6.947094 5.782903 7.682166 8.364061 7.672544 3.443929 1.096812 4.361585 7.621250 5.905659 3.918959 2.179044 7.390346 5.614534 7.502999 3.441364 6.432868 3.457108 2.400179 6.508310 6.036906 7.244043 8.689155 8.116477 9.428283 5.792822 4.349541 0.000000 5.614702 2.762404 6.859438 7.491268 4.561591 5.885902 4.360471 6.802354 5.964558 2.176899 6.626599 2.751114 5.723634 6.069570 6.559147 8.103006 6.556778 1.095997 3.436516 7.685961 9.037012 2.179537 3.921037 3.797783 8.854525 3.444358 5.094146 6.691985 6.570674 7.703835 3.811364 2.908693 6.289414 6.325890 5.449352 5.700575 8.522484 0.000000 4.474966 3.971318 7.963374 6.647526 3.721578 5.930518 5.571345 3.856286 3.980086 2.180098 6.572789 2.747538 6.494980 6.784335 3.310731 4.888488 5.863987 3.440606 1.096748 4.009656 5.381633 3.921274 2.178043 4.238178 5.005998 3.442112 3.253628 4.933759 7.147981 7.422525 2.390692 3.445498 6.361713 7.494780 4.987703 2.904013 5.599400 4.343872 0.000000 5.408796 2.373676 3.845455 7.110952 3.224455 3.825880 1.020265 7.155776 6.560521 4.594269 5.088307 3.862501 2.170274 3.143225 6.567999 8.557888 5.905891 4.643807 5.743559 7.556858 9.340343 5.812095 6.732025 2.059725 8.899546 6.763569 6.305018 7.386313 5.125896 5.851202 4.337168 4.301307 2.964458 2.377869 3.747534 5.506587 9.152388 4.074310 6.078080 0.000000 4.985723 6.087100 8.061359 6.691742 4.219383 5.941860 6.503812 3.443574 4.719926 5.814398 6.561279 5.522635 6.608005 6.867642 2.173859 3.918193 6.005738 7.127967 5.130921 1.095968 3.440238 7.760635 5.985039 5.428722 2.180514 7.265956 5.011141 5.598142 7.573765 6.847162 4.524831 6.308644 5.860908 7.593782 5.005433 2.505881 5.014786 7.800882 4.171338 7.421305 0.000000 5.749090 9.234185 9.975205 6.142801 7.373815 7.742644 9.521247 3.447185 4.716606 8.155542 7.497347 8.601935 9.469765 9.040543 3.927592 2.178463 6.294850 9.127807 7.012954 3.441754 1.095752 9.101373 6.985586 8.555179 2.180167 8.100674 5.348066 4.751203 8.406688 7.584250 7.888283 9.520349 8.951189 10.526195 7.089744 5.023793 2.506583 10.046928 6.345646 10.420500 4.348097 0.000000 5.933075 5.043370 8.083479 7.331737 6.244030 6.954512 6.371726 6.966360 5.871695 3.447117 7.211487 4.724301 7.531855 7.431870 7.195089 8.033201 6.748572 2.176074 3.920277 8.416330 9.140402 1.095682 3.440172 5.789177 9.313097 2.180361 4.867482 6.254673 7.006324 8.312484 5.595528 5.008445 8.129926 8.222168 6.604862 6.629572 8.157349 2.509211 5.016924 6.191094 8.811777 10.008118 0.000000 4.898209 5.796925 9.062842 6.501876 5.670602 7.016822 7.266187 4.164078 3.871523 3.446375 7.191565 4.717647 8.149493 8.048128 4.456324 4.796339 6.109839 3.920938 2.177358 5.287114 5.571263 3.441988 1.095904 6.096271 5.790470 2.180907 2.917944 4.356905 7.580428 8.082519 4.738491 5.327513 8.200847 9.167267 6.251729 4.474633 5.054111 5.016920 2.502867 7.669969 5.853566 6.301201 4.348637 0.000000 6.146094 8.400440 9.800079 7.219020 6.496537 7.603780 8.774181 3.933655 5.448192 7.702696 7.816527 7.730942 8.751452 8.715133 3.446386 3.442367 6.944590 8.930051 6.704066 2.182846 2.179969 9.258473 7.141279 7.734539 1.095927 8.449748 5.936465 5.952503 8.847307 7.926085 6.800147 8.533067 8.025062 9.759572 6.787474 4.352284 4.347299 9.753165 5.771740 9.711154 2.513419 2.513046 10.286405 6.641496 0.000000 5.616013 6.205613 9.114360 6.852372 6.691397 7.470770 7.591199 5.843326 4.925528 3.935935 7.487370 5.451826 8.586116 8.328746 6.346298 6.578793 6.545078 3.442929 3.444060 7.440719 7.636060 2.182131 2.180732 6.708013 8.023803 1.095717 3.877254 5.128035 7.508986 8.500534 5.944709 5.924031 8.950671 9.476141 6.960933 6.148739 6.562609 4.350029 4.347450 7.718516 8.027988 8.343691 2.512852 2.514738 8.965956 0.000000 C19H20N2O5 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 0 336.21369999999973 AuxInfo=1/0/N:25,26,20,21,22,23,15,16,18,19,13,11,9,12,8,10,14,17,24,6,7,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:46OOO1O1O1NNC3CC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;;s6;s2s10;s7;s3s6s13;s8;s8;s1s4s11;s10;s10;s15;s16;s18;s19;s2s5s7;s20s21;s22s23;s9;s9;s11;s11;s12;s12;s13;s13;s6;s15;s16;s18;s19;s7;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1938466 0.1700053 0.1243091 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= 19306 NPrTT= 99396 LenC2= 16639 LenP2D= 50789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.06D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 290 290 290 290 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1219.66194523073 -1219.37531214086 0.286633089866 -1219.95242793677 -0.577115795908 -1219.92122663349 0.031201303284 -1220.07177501069 -0.150548377207 -1220.14352135468 -0.071746343991 -1220.14718931083 -0.003667956150 -1220.14756785196 -0.000378541122 -1220.14761147271 -0.000043620756 -1220.14764277455 -0.000031301839 -1220.14764448612 -0.000001711565 -1220.14763860338 0.000005882739 -1220.14764967364 -0.000011070266 -1220.14764994669 -0.000000273045 -1220.14764995702 -0.000000010336 -1220.14764995762 -0.000000000599 -1220.14764995766 -0.000000000035 -1220.14764995776 -0.000000000097 -1220.14764996 18 1.214320617381e+03 -7.459834516057e+03 2.719902033814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 750000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.69D+02 7.94D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.69D+02 2.25D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 6.60D-01 7.18D-02. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.49D-04 9.70D-04. 107 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 5.51D-08 2.19D-05. 12 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.20D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.41D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 673 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.320 -9.013 184.511 2.364 0.755 220.059 507.665 -1.651 280.226 3.441 -7.133 434.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8086.800S 2018-04-21T12:33:24.000+02:00 -18.81550 -18.81289 -18.76605 -18.76470 -18.73384 -14.05080 -14.02397 -10.06213 -10.03810 -9.99995 -9.97116 -9.95951 -9.95629 -9.95200 -9.92968 -9.92026 -9.91950 -9.91933 -9.91904 -9.91895 -9.91808 -9.91107 -9.91044 -9.91013 -9.90863 -9.90375 -1.02253 -1.01385 -0.94713 -0.94145 -0.93816 -0.87174 -0.84532 -0.79103 -0.78136 -0.72252 -0.71506 -0.69532 -0.68708 -0.67695 -0.66939 -0.63748 -0.62754 -0.56783 -0.55945 -0.55327 -0.54440 -0.54327 -0.53261 -0.51269 -0.50501 -0.48863 -0.47375 -0.46532 -0.45990 -0.44117 -0.43945 -0.42724 -0.42551 -0.41878 -0.41291 -0.41093 -0.40485 -0.40457 -0.39632 -0.39343 -0.38786 -0.38414 -0.37805 -0.37396 -0.37096 -0.36665 -0.35507 -0.34310 -0.33296 -0.32823 -0.32286 -0.32116 -0.31991 -0.31206 -0.30899 -0.30639 -0.29551 -0.26762 -0.26282 -0.25502 -0.24622 -0.23878 -0.23859 -0.23553 -0.22919 -0.22559 -0.21775 -0.19902 -0.05826 -0.05191 -0.05057 -0.04680 -0.03985 -0.03462 -0.02268 0.03964 0.04389 0.05741 0.07544 0.07975 0.08686 0.09346 0.09672 0.09779 0.10387 0.10729 0.11997 0.12076 0.12740 0.12936 0.13327 0.13522 0.13906 0.14003 0.14266 0.14657 0.15139 0.15888 0.16258 0.16636 0.16855 0.17531 0.17960 0.18211 0.19054 0.19270 0.20101 0.20313 0.21547 0.22502 0.23001 0.23479 0.24233 0.24323 0.25020 0.25618 0.25811 0.27009 0.27041 0.27685 0.27786 0.28060 0.28561 0.29026 0.29624 0.29848 0.30439 0.30629 0.32227 0.32549 0.32746 0.32983 0.33862 0.34020 0.34624 0.35211 0.35739 0.35815 0.35898 0.36283 0.36992 0.37203 0.37767 0.38411 0.38864 0.39365 0.39745 0.40602 0.40915 0.41536 0.41809 0.42199 0.42695 0.42970 0.43965 0.44363 0.45108 0.45606 0.47058 0.47492 0.47664 0.48379 0.48913 0.49838 0.50804 0.51242 0.51387 0.52106 0.53446 0.55938 0.57049 0.58026 0.59516 0.59699 0.60817 0.60991 0.61299 0.62970 0.63504 0.63827 0.64247 0.65377 0.66538 0.68122 0.69354 0.70444 0.70771 0.71922 0.73057 0.75032 0.76056 0.76586 0.77079 0.77972 0.78710 0.79891 0.82540 0.84095 0.84447 0.85665 0.86607 0.88502 0.89080 0.90213 0.90816 0.91216 0.91841 0.92856 0.94408 0.94655 0.95722 0.97055 0.97918 0.99108 0.99620 1.01275 1.01867 1.03343 1.05182 1.07041 1.07951 1.10138 1.10973 1.11107 1.12496 1.15603 1.16321 1.17037 1.18636 1.20457 1.23210 1.25350 1.25908 1.29060 1.30430 1.31085 1.34668 1.37012 1.42605 1.44796 1.46660 1.48287 1.56360 1.65069 1.65967 1.71064 1.72314 1.74120 22.28907 22.30274 22.34604 22.38270 22.42567 22.51129 22.52363 22.54402 22.55411 22.57948 22.58379 22.58753 22.60536 22.64162 22.64977 22.66581 22.68047 22.76591 22.78417 31.45749 31.49241 41.49129 41.50227 41.53567 41.53926 41.55232 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 O O O O O N N C 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 H -0.285794 -0.294473 -0.277885 -0.235461 -0.319193 -0.379960 -0.360083 0.455349 -0.453883 0.458105 -0.417429 -0.454069 -0.517369 0.250903 -0.370721 -0.433363 0.246928 -0.352210 -0.409890 -0.238265 -0.218133 -0.216754 -0.237324 0.335784 -0.237969 -0.243001 0.262270 0.246151 0.275294 0.267091 0.241900 0.238858 0.257534 0.255550 0.406982 0.299922 0.237124 0.247155 0.240624 0.335599 0.230959 0.228488 0.230369 0.240857 0.229356 0.234074 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 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.285794 -0.294473 -0.277885 -0.235461 -0.319193 0.027022 -0.024484 0.455349 0.054539 0.458105 0.124957 0.026689 -0.004285 0.250903 -0.070799 -0.196239 0.246928 -0.105055 -0.169266 -0.007306 0.010355 0.013614 0.003533 0.335784 -0.008613 -0.008927 0.00000 -1.93207398e-01 1.97252632e+00 -8.77146017e-01 2.68320351e+02 -9.01250351e+00 1.84511417e+02 2.36351273e+00 7.55036846e-01 2.20058685e+02 -6.4137 -3.9682 -3.4539 0.0002 0.0006 0.0009 8.5817 13.0325 15.0455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8606 12.6855 14.2668 20.5966 32.9425 39.9242 46.9291 57.3822 62.0041 70.8196 88.5477 100.1615 155.4280 161.5232 172.1903 186.9779 207.1100 235.4918 239.0488 272.5674 292.9090 319.6892 330.7640 356.0740 390.2356 401.1073 405.4600 447.2561 464.9060 481.4195 515.2313 539.4193 550.9105 575.8200 590.6448 602.3195 615.1057 616.0377 627.6934 642.7651 695.3168 701.3598 707.3229 735.8521 744.2679 751.4608 764.0263 799.2818 806.7898 815.1457 836.0005 856.5002 865.0409 910.0776 916.2875 927.4415 935.4044 948.0205 979.7066 982.3838 985.2756 986.7949 988.8456 990.0593 995.9035 998.9376 1004.2725 1012.5169 1026.0991 1027.7698 1087.9670 1092.1424 1100.3247 1121.3025 1173.4940 1173.6815 1184.7317 1188.0739 1195.4262 1205.7618 1212.2352 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