Gaussian 09 GINC-KIMIK2065 CBGUSER 000098154 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.20359999999977 0 1 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19380.inp" -scrdir="/scratch/" chk=000098154.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000098154 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 10 37 10 11 18 7 11 28 14 18 35 8 10 25 9 26 27 12 13 14 15 29 16 30 31 32 17 33 17 34 36 19 20 21 22 38 23 39 24 40 24 41 42 1.3546 0.9809 1.2267 1.2284 1.2282 1.4454 1.3874 1.0161 1.433 1.3924 1.0142 1.5342 1.5217 1.0969 1.5098 1.0991 1.0983 1.386 1.3859 1.5138 1.3949 1.0862 1.3949 1.0862 1.094 1.0947 1.3948 1.0861 1.3949 1.0861 1.0861 1.4857 1.3795 1.3794 1.3948 1.0859 1.3948 1.0849 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 11 14 14 18 5 5 5 8 8 10 7 7 7 9 9 26 8 8 12 1 1 2 3 3 5 9 9 15 9 9 16 6 6 6 11 11 31 12 12 17 13 13 17 15 15 16 4 4 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 11 28 28 18 35 35 8 10 25 10 25 25 9 26 27 26 27 27 12 13 13 2 7 7 5 14 14 15 29 29 16 30 30 11 31 32 31 32 32 17 33 33 17 34 34 16 36 36 6 19 19 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 111.9604 123.2737 117.4518 119.1825 122.839 116.4439 120.5992 111.1294 111.142 108.3343 109.9677 109.9082 106.2241 112.9625 110.0356 110.148 109.1423 109.3104 104.9261 119.3365 119.3569 121.3066 122.2053 114.8373 122.9565 125.2589 123.1973 111.5018 119.3427 121.1684 119.4887 119.3393 121.3199 119.3407 109.5586 108.5235 109.5883 108.8051 111.042 109.2782 120.0041 120.0003 119.9955 120.0068 119.9989 119.9943 120.0005 120.005 119.9945 124.4727 119.2414 116.2762 118.8637 118.8731 122.2632 118.8712 122.046 119.0821 118.8631 123.4129 117.6872 119.9943 120.0124 119.9933 120.0007 120.0376 119.9598 120.0076 119.9939 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 11 11 11 28 28 28 7 7 28 28 18 18 18 35 35 35 14 14 35 35 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 3 3 3 5 5 5 9 9 29 29 9 9 30 30 12 12 33 33 13 13 34 34 4 4 6 6 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 18 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 7 8 10 25 8 10 25 3 14 3 14 11 31 32 11 31 32 4 19 4 19 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 12 13 12 13 12 13 15 29 15 29 16 30 16 30 6 31 32 6 31 32 17 33 17 33 17 34 17 34 16 36 16 36 15 36 15 36 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -0.1174 -179.7863 121.2768 -115.9053 0.4366 -62.2467 60.5713 176.9131 -0.0013 177.6942 -176.4199 1.2755 -89.9991 151.3277 32.0652 93.932 -24.7412 -144.0037 0.0015 -178.8535 175.9119 -2.943 -58.1718 64.0766 179.28 178.3362 -59.4155 55.788 61.7374 -176.0143 -60.8108 -4.8768 175.4571 118.6078 -61.0582 -122.5079 57.8261 -89.9752 89.9956 147.2774 -32.7518 33.0395 -146.9898 179.9912 0.1394 0.021 -179.8308 -179.986 0.1447 -0.0158 -179.8851 -30.0036 88.495 -151.194 152.2452 -89.2562 31.0549 -0.0203 -179.9473 179.8341 -0.093 0.0099 179.9796 179.8818 -0.1484 0.0147 -179.9549 179.9418 -0.0279 -0.0095 179.9602 -179.9792 -0.0096 -25.8985 154.0842 153.0197 -26.9976 179.9918 -0.325 0.0097 179.6928 -179.9882 -2.2517 -0.0061 177.7304 -0.0059 179.9466 -179.6985 0.2539 -0.0014 179.5028 -177.8677 1.6365 -0.0013 -179.886 -179.9537 0.1616 0.005 179.8896 -179.4997 0.385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13745 LenP2D= 42817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.46D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00151 0.00176 0.00368 0.00542 0.00636 0.00879 0.01365 0.01513 0.01719 0.01940 0.02136 0.02155 0.02156 0.02157 0.02162 0.02164 0.02169 0.02176 0.02192 0.02198 0.02245 0.02254 0.02265 0.02283 0.02330 0.02358 0.02386 0.02631 0.03791 0.04011 0.04299 0.04814 0.04914 0.05555 0.05823 0.06467 0.06709 0.07346 0.08693 0.09094 0.10204 0.12873 0.14186 0.14693 0.15297 0.15785 0.15985 0.15995 0.15998 0.16005 0.16011 0.16030 0.16083 0.16103 0.16196 0.16414 0.19480 0.20982 0.21874 0.21956 0.22016 0.22076 0.22268 0.22818 0.23555 0.23780 0.24187 0.24459 0.24978 0.25357 0.25854 0.26750 0.27700 0.29819 0.30530 0.31603 0.32614 0.33388 0.33948 0.34040 0.34201 0.34362 0.34484 0.35256 0.35262 0.35269 0.35270 0.35274 0.35289 0.35297 0.35331 0.35360 0.35483 0.38168 0.39150 0.42167 0.42382 0.42521 0.43027 0.43527 0.44658 0.44831 0.45681 0.46342 0.46497 0.46606 0.46734 0.47470 0.47965 0.48057 0.50137 0.50951 0.51638 0.53032 0.59136 0.63560 0.84481 0.90865 0.92486 RFO step: Lambda=-7.59712663D-08. 1 2 0.00126164 0.00000083 0.00000040 0.00000015 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 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 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 2.63676 1.88303 2.36471 2.39806 2.42358 2.75250 2.60340 1.95324 2.78565 2.61028 1.92846 2.95601 2.90399 2.09544 2.87225 2.09164 2.08765 2.68142 2.67859 2.92530 2.66860 2.07404 2.67200 2.07311 2.08006 2.08797 2.67416 2.07096 2.67131 2.07152 2.07099 2.83865 2.68099 2.68352 2.66373 2.06935 2.66771 2.07247 2.67459 2.06977 2.67274 2.06985 2.07023 1.89807 2.12584 2.10953 2.04731 2.12532 2.05901 2.08892 1.96183 1.98870 1.85836 1.90341 1.90112 1.84452 1.96052 1.89496 1.86636 1.92662 1.93908 1.87301 2.10228 2.11122 2.06955 2.13392 1.98161 2.16765 2.16931 2.13017 1.98369 2.10815 2.08669 2.08834 2.10967 2.08330 2.09021 1.98684 1.90086 1.88407 1.87346 1.90769 1.91017 2.09687 2.09179 2.09453 2.09512 2.08956 2.09850 2.08701 2.09733 2.09883 2.11034 2.12348 2.04934 2.05080 2.15167 2.08066 2.10253 2.06261 2.11796 2.09934 2.11042 2.07278 2.09574 2.09227 2.09517 2.09707 2.09117 2.09489 2.09077 2.09732 2.09504 -0.02333 3.11856 2.28062 -1.82587 0.20027 -0.82564 1.35105 -2.90599 0.02675 -3.12077 3.13421 -0.01330 -1.42641 2.76719 0.69474 1.56361 -0.52597 -2.59842 0.07817 -3.07083 -2.90932 0.22487 -1.10349 1.03218 3.04806 2.95680 -1.19071 0.82517 0.95169 3.08736 -1.17994 0.07302 -3.06827 2.28060 -0.86068 -1.96118 1.18071 -1.35902 1.76457 2.80653 -0.35307 0.73079 -2.42881 3.12414 -0.02238 0.00013 3.13679 -3.12247 0.01855 0.00144 -3.14072 -1.95334 0.15168 2.22185 1.19403 -2.98414 -0.91396 -0.00136 3.13793 -3.13802 0.00127 -0.00179 3.14011 3.14037 -0.00091 0.00101 3.13907 -3.13827 -0.00021 0.00055 -3.13751 -3.14136 0.00377 0.28784 -2.84257 -2.84629 0.30648 3.13051 -0.02396 -0.02179 3.10693 -3.13206 0.04859 0.02089 -3.08164 0.00611 -3.13842 -3.12219 0.01646 -0.00437 -3.13461 3.09900 -0.03124 0.01064 3.14037 -3.12800 0.00173 -0.01150 -3.14124 3.11871 -0.01103 0.00006 0.00000 -0.00003 -0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00013 -0.00002 0.00000 -0.00016 -0.00010 0.00006 -0.00008 0.00008 -0.00008 -0.00018 0.00014 0.00003 -0.00008 -0.00002 0.00002 0.00008 0.00006 0.00009 -0.00005 -0.00002 0.00003 -0.00006 -0.00003 -0.00012 0.00002 -0.00007 -0.00001 -0.00009 -0.00007 -0.00001 0.00002 0.00008 0.00004 -0.00002 0.00012 0.00007 0.00020 0.00000 -0.00006 -0.00009 -0.00004 -0.00003 0.00005 0.00003 -0.00023 0.00003 0.00000 0.00015 -0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00012 0.00004 0.00001 -0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 -0.00005 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00008 -0.00007 0.00000 0.00007 0.00002 -0.00004 0.00007 -0.00002 -0.00007 0.00031 -0.00024 -0.00004 0.00009 0.00010 0.00004 -0.00004 0.00006 -0.00015 -0.00001 -0.00017 0.00014 0.00003 0.00003 -0.00023 0.00020 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00007 0.00004 0.00014 0.00013 -0.00004 -0.00008 -0.00020 -0.00005 0.00002 0.00002 0.00001 0.00004 -0.00005 0.00004 0.00002 -0.00006 -0.00009 -0.00005 0.00014 -0.00006 0.00006 0.00000 0.00001 0.00008 -0.00009 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00007 0.00036 0.00113 0.00073 0.00100 0.00103 0.00063 0.00090 0.00037 0.00034 0.00047 0.00044 -0.00043 -0.00051 -0.00042 -0.00002 -0.00009 0.00000 0.00016 0.00005 -0.00025 -0.00036 0.00043 0.00060 0.00058 0.00073 0.00090 0.00088 0.00077 0.00094 0.00093 -0.00116 -0.00086 -0.00143 -0.00113 -0.00155 -0.00125 -0.00032 -0.00023 -0.00049 -0.00039 -0.00041 -0.00032 0.00008 0.00010 -0.00001 0.00000 -0.00007 -0.00012 0.00002 -0.00003 -0.00104 -0.00087 -0.00118 -0.00102 -0.00084 -0.00115 -0.00003 0.00005 -0.00005 0.00003 0.00002 -0.00002 0.00008 0.00003 0.00007 -0.00004 0.00000 -0.00011 -0.00007 0.00004 -0.00002 0.00009 -0.00076 -0.00081 -0.00064 -0.00070 0.00001 0.00004 0.00006 0.00009 0.00003 0.00013 -0.00003 0.00007 -0.00003 -0.00005 -0.00006 -0.00008 -0.00003 -0.00009 -0.00013 -0.00019 -0.00003 0.00002 -0.00001 0.00003 0.00006 0.00002 0.00012 0.00007 2.63695 1.88303 2.36466 2.39797 2.42354 2.75247 2.60344 1.95328 2.78541 2.61031 1.92846 2.95616 2.90393 2.09540 2.87225 2.09164 2.08765 2.68141 2.67862 2.92543 2.66864 2.07404 2.67199 2.07310 2.08010 2.08799 2.67414 2.07095 2.67134 2.07152 2.07100 2.83867 2.68094 2.68355 2.66377 2.06936 2.66771 2.07246 2.67458 2.06976 2.67276 2.06985 2.07024 1.89799 2.12577 2.10952 2.04738 2.12534 2.05897 2.08899 1.96181 1.98862 1.85867 1.90317 1.90108 1.84461 1.96062 1.89500 1.86632 1.92669 1.93892 1.87300 2.10211 2.11136 2.06958 2.13395 1.98139 2.16785 2.16931 2.13017 1.98369 2.10816 2.08668 2.08834 2.10963 2.08327 2.09028 1.98688 1.90101 1.88419 1.87341 1.90761 1.90997 2.09683 2.09181 2.09455 2.09513 2.08960 2.09846 2.08705 2.09735 2.09878 2.11025 2.12343 2.04948 2.05074 2.15173 2.08066 2.10254 2.06269 2.11788 2.09934 2.11047 2.07273 2.09573 2.09228 2.09517 2.09706 2.09119 2.09488 2.09078 2.09731 2.09503 -0.02326 3.11892 2.28175 -1.82514 0.20127 -0.82461 1.35168 -2.90510 0.02712 -3.12042 3.13468 -0.01286 -1.42685 2.76668 0.69433 1.56358 -0.52607 -2.59842 0.07833 -3.07078 -2.90956 0.22451 -1.10307 1.03278 3.04864 2.95753 -1.18981 0.82605 0.95246 3.08831 -1.17902 0.07186 -3.06913 2.27917 -0.86182 -1.96273 1.17946 -1.35934 1.76434 2.80604 -0.35347 0.73038 -2.42913 3.12422 -0.02228 0.00012 3.13680 -3.12254 0.01843 0.00146 -3.14076 -1.95438 0.15081 2.22068 1.19301 -2.98498 -0.91512 -0.00139 3.13797 -3.13807 0.00129 -0.00177 3.14009 3.14045 -0.00088 0.00108 3.13903 -3.13827 -0.00032 0.00048 -3.13747 -3.14138 0.00386 0.28708 -2.84339 -2.84693 0.30579 3.13052 -0.02392 -0.02172 3.10702 -3.13203 0.04872 0.02087 -3.08157 0.00608 -3.13847 -3.12225 0.01638 -0.00441 -3.13470 3.09887 -0.03143 0.01061 3.14039 -3.12801 0.00176 -0.01144 -3.14123 3.11884 -0.01095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.004938 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418067e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 10 37 10 11 18 7 11 28 14 18 35 8 10 25 9 26 27 12 13 14 15 29 16 30 31 32 17 33 17 34 36 19 20 21 22 38 23 39 24 40 24 41 42 1.3953 0.9965 1.2514 1.269 1.2825 1.4566 1.3777 1.0336 1.4741 1.3813 1.0205 1.5643 1.5367 1.1089 1.5199 1.1068 1.1047 1.4189 1.4175 1.548 1.4122 1.0975 1.414 1.097 1.1007 1.1049 1.4151 1.0959 1.4136 1.0962 1.0959 1.5021 1.4187 1.4201 1.4096 1.0951 1.4117 1.0967 1.4153 1.0953 1.4144 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 7 7 11 14 14 18 5 5 5 8 8 10 7 7 7 9 9 26 8 8 12 1 1 2 3 3 5 9 9 15 9 9 16 6 6 6 11 11 31 12 12 17 13 13 17 15 15 16 4 4 6 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 37 11 28 28 18 35 35 8 10 25 10 25 25 9 26 27 26 27 27 12 13 13 2 7 7 5 14 14 15 29 29 16 30 30 11 31 32 31 32 32 17 33 33 17 34 34 16 36 36 6 19 19 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 108.7512 121.8014 120.8669 117.3023 121.7719 117.9726 119.6861 112.4047 113.944 106.476 109.0574 108.9264 105.6832 112.3294 108.5732 106.9348 110.3874 111.1008 107.3156 120.452 120.9639 118.5763 122.2646 113.538 124.1974 124.2923 122.0496 113.6571 120.7879 119.5584 119.6532 120.8752 119.3645 119.7602 113.8375 108.9115 107.9491 107.3412 109.3024 109.4446 120.1419 119.8505 120.0075 120.0418 119.7229 120.2354 119.5769 120.1684 120.2544 120.9138 121.6663 117.4186 117.5025 123.2814 119.2131 120.4664 118.179 121.3504 120.2832 120.9181 118.7617 120.0771 119.8783 120.0443 120.1533 119.8153 120.0282 119.7924 120.1673 120.0368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 11 11 11 28 28 28 7 7 28 28 18 18 18 35 35 35 14 14 35 35 5 5 5 10 10 10 25 25 25 5 5 8 8 25 25 7 7 26 26 27 27 8 8 13 13 8 8 12 12 3 3 3 5 5 5 9 9 29 29 9 9 30 30 12 12 33 33 13 13 34 34 4 4 6 6 18 18 21 21 18 18 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 18 18 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 7 8 10 25 8 10 25 3 14 3 14 11 31 32 11 31 32 4 19 4 19 9 26 27 9 26 27 9 26 27 1 2 1 2 1 2 12 13 12 13 12 13 15 29 15 29 16 30 16 30 6 31 32 6 31 32 17 33 17 33 17 34 17 34 16 36 16 36 15 36 15 36 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -1.3366 178.6805 130.6699 -104.6148 11.4744 -47.3057 77.4096 -166.5012 1.5328 -178.8067 179.5772 -0.7623 -81.7275 158.5484 39.8059 89.5881 -30.136 -148.8785 4.4788 -175.9456 -166.6915 12.8841 -63.2255 59.1394 174.6408 169.4123 -68.2228 47.2786 54.5279 176.8928 -67.6058 4.1837 -175.7988 130.669 -49.3135 -112.3675 67.65 -77.8659 101.1023 160.8023 -20.2295 41.8712 -139.1607 179.0 -1.2824 0.0075 179.7251 -178.9045 1.0628 0.0827 -179.9501 -111.9182 8.6903 127.3028 68.4127 -170.9788 -52.3663 -0.0778 179.7899 -179.7951 0.0726 -0.1027 179.9151 179.9302 -0.052 0.058 179.8554 -179.8095 -0.012 0.0313 -179.766 -179.9867 0.2161 16.492 -162.8675 -163.0802 17.5602 179.3652 -1.3726 -1.2482 178.0139 -179.4537 2.7839 1.1971 -176.5652 0.3503 -179.8185 -178.8881 0.9431 -0.2505 -179.6 177.5596 -1.7899 0.6097 179.9298 -179.2212 0.0989 -0.6589 -179.9799 178.6892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.20359999999977 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260686 0.000000 4.260872 4.837988 0.000000 6.643455 7.674414 4.010081 0.000000 2.616995 3.604050 2.324086 4.152353 0.000000 5.721314 7.006837 2.753941 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8.249680 7.828473 6.964639 9.502400 7.376312 7.727022 5.600460 6.607632 7.351725 5.062555 6.081364 4.339093 2.838247 2.447402 2.449312 1.415332 1.414351 0.000000 3.089544 2.796626 2.377155 4.839631 2.065740 4.700442 1.108860 2.191273 2.760847 2.124226 2.509291 2.997679 3.882297 4.034293 4.207289 4.879748 5.016617 5.081957 6.245387 6.794339 7.114614 8.028433 8.302877 8.710096 0.000000 3.635679 3.306436 4.797140 3.826342 2.752334 5.048104 2.185167 1.106846 2.169659 2.815894 4.067385 3.443623 2.670086 4.991061 4.616927 4.073607 4.871859 4.548500 5.393227 5.279635 6.642686 6.430205 7.590350 7.499260 3.095340 0.000000 3.912187 2.558433 4.797753 5.344130 3.423975 6.063414 2.161959 1.104737 2.177069 2.616376 4.518514 2.762895 3.382494 5.805089 4.136514 4.576881 4.881066 5.877567 6.754185 6.778277 7.857186 7.867979 8.815757 8.820513 2.532919 1.781413 0.000000 2.953030 4.174189 3.233680 1.964134 1.033611 2.861174 2.175941 2.794766 3.343581 3.005207 2.067026 4.481810 3.411590 2.522894 5.417054 4.570054 5.457907 2.657067 4.001300 4.475516 5.155732 5.861401 6.397091 6.696741 3.008096 2.623355 3.792978 0.000000 5.590550 4.420349 4.450847 6.301546 4.233721 6.111873 3.283049 2.753860 2.180478 4.330323 4.678311 1.097533 3.434920 6.005754 2.175409 3.919480 3.442090 6.307875 6.978854 7.265186 7.701804 8.182156 8.573675 8.791442 2.749771 3.789154 2.604440 4.913290 0.000000 5.439822 5.578204 5.141174 3.017860 3.398569 3.994085 3.653515 2.759414 2.176626 4.847978 4.269841 3.433395 1.097040 4.653114 3.916998 2.177775 3.441475 3.215805 3.469045 3.202511 4.621994 4.193938 5.357483 5.178339 4.285813 2.433175 3.681030 3.010484 4.342444 0.000000 5.102480 6.659538 2.554690 3.856820 3.348834 2.106260 4.614905 5.716710 5.691859 5.466150 2.150266 6.197755 5.666978 1.100720 6.642873 6.148725 6.622165 3.359125 4.542673 5.804360 4.800102 6.994528 6.188197 7.160658 4.603957 5.990755 6.638944 3.580069 6.559105 5.635098 0.000000 4.089628 5.950619 3.208498 2.581954 2.674719 2.097059 4.084922 5.110251 5.410988 4.700251 2.178966 6.280479 5.309301 1.104906 6.958454 6.093985 6.877880 2.654935 4.086086 5.088973 4.794579 6.418676 6.189185 6.889661 4.496751 5.077860 6.073416 2.456773 6.687861 4.963093 1.800592 0.000000 7.758810 6.880560 5.648416 7.221692 5.807950 6.571467 5.328225 4.726524 3.451110 6.627637 5.915851 2.176192 3.915851 6.890819 1.095905 3.438885 2.180528 6.821706 7.037305 7.342626 7.372683 7.916135 7.945342 8.198667 4.794757 5.575950 4.854256 6.364695 2.500644 5.012889 7.287863 7.783772 0.000000 7.651788 7.678728 6.207459 4.637788 5.230300 4.662769 5.565826 4.732062 3.451246 6.978796 5.597812 3.918134 2.176677 5.747700 3.440936 1.096199 2.181857 4.128110 3.577000 3.365596 4.041393 3.638076 4.271247 4.082048 5.815906 4.760834 5.510730 5.041614 5.015658 2.502003 6.466362 6.360449 4.349240 0.000000 6.266292 7.439379 3.719519 3.221063 3.791615 1.020496 5.030495 5.530558 4.976923 6.287385 3.073582 5.518580 4.428390 2.150717 5.576344 4.496149 5.097300 2.084613 2.628202 3.983420 2.621683 4.965591 3.959000 4.958003 5.130517 5.705584 6.574734 3.735763 6.228019 4.409345 2.367947 2.966184 6.315849 4.527957 0.000000 8.605635 8.200468 6.432603 6.570805 6.211483 5.955027 6.215246 5.464768 3.944972 7.686643 6.312107 3.443640 3.443849 6.788512 2.182268 2.181828 1.095919 5.937342 5.623666 5.765710 5.734911 5.986265 5.957398 6.074502 6.020469 5.947952 5.956796 6.425587 4.346735 4.348135 7.253954 7.654834 2.513929 2.517761 5.550151 0.000000 0.996459 2.386507 4.789367 5.563809 3.682107 6.392284 3.310441 4.348887 5.733217 1.957988 4.417506 6.517114 6.534556 5.334675 7.844888 7.860801 8.443419 6.454643 7.859973 8.224875 8.999606 9.605338 10.277936 10.551628 3.868855 4.321192 4.455190 3.905806 6.272907 6.301118 5.962740 4.927516 8.550114 8.571987 7.238197 9.508244 0.000000 6.722749 7.563745 6.604506 2.495402 4.843017 4.000939 5.670899 5.181147 4.859615 6.644195 5.463936 6.074998 3.676354 5.042014 6.336021 4.087229 5.482570 2.655150 2.163143 1.095055 3.430808 2.189116 3.919171 3.448711 6.442811 4.541669 6.159244 4.007915 7.007925 2.728827 5.991314 5.008056 7.403123 3.617881 4.480353 6.072674 7.544836 0.000000 8.065959 9.274070 5.826447 4.070306 5.625890 2.672356 6.865756 7.089158 6.369341 8.128062 5.116096 6.965461 5.429354 4.020471 6.751711 5.146347 5.878463 2.825963 2.195389 3.450408 1.096704 3.922548 2.164608 3.433801 7.082757 7.071979 8.164407 5.309298 7.838072 5.244098 4.183894 4.514653 7.496593 4.711220 2.107223 6.050121 9.023754 4.344292 0.000000 9.218729 9.878300 8.713816 4.909960 7.196761 5.856017 7.951133 7.249892 6.586764 9.033364 7.679180 7.568865 5.202042 7.151641 7.420141 4.976133 6.227687 4.670772 3.445729 2.173651 3.921985 1.095275 3.441307 2.180607 8.610683 6.677187 8.142779 6.454398 8.617913 4.521659 7.952295 7.247545 8.382859 4.046884 5.987417 6.430670 10.045229 2.525021 5.017666 0.000000 10.206452 11.209064 8.102113 5.844325 7.711914 5.009540 8.809987 8.687063 7.739857 10.141439 7.399623 8.271581 6.535238 6.437148 7.751577 5.856304 6.556528 4.742935 3.446631 3.919766 2.174903 3.441337 1.095318 2.179586 9.064458 8.574228 9.719010 7.303180 9.274727 6.342200 6.660687 6.883089 8.438879 5.032913 4.461889 6.390598 11.165667 5.014269 2.484193 4.347632 0.000000 10.698633 11.478774 9.319126 6.171776 8.352586 6.228840 9.268316 8.765621 7.840576 10.531950 8.447297 8.541116 6.451424 7.688093 8.057063 5.787992 6.719697 5.434483 3.933767 3.440459 3.441444 2.182130 2.179845 1.095521 9.715585 8.427696 9.722385 7.764375 9.623658 6.068458 8.210090 7.978411 8.850649 4.738784 5.975531 6.574589 11.609343 4.357988 4.334431 2.514233 2.510867 0.000000 0.3437272 0.1587888 0.1321922 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14209 LenP2D= 44493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.91D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.21925191388 -1105.02516660344 0.194085310445 -1105.54373839260 -0.518571789163 -1105.52474390180 0.018994490797 -1105.65642380746 -0.131679905655 -1105.72745990609 -0.071036098630 -1105.72874370631 -0.001283800223 -1105.72912072277 -0.000377016459 -1105.72916406689 -0.000043344119 -1105.72916908947 -0.000005022584 -1105.72909116969 0.000077919785 -1105.72909703140 -0.000005861712 -1105.72909362236 0.000003409040 -1105.72909837159 -0.000004749230 -1105.72909851340 -0.000000141811 -1105.72909851572 -0.000000002316 -1105.72909851595 -0.000000000230 -1105.72909851597 -0.000000000024 -1105.72909851602 -0.000000000054 -1105.72909852 19 1.101995680174e+03 -6.518921604029e+03 2.342945992125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. 4.68052056e-01 1.26871131e+00 9.44026939e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019744229 0.016083211 0.023129776 -0.034949966 -0.004633860 -0.019544287 0.005527859 -0.003810602 -0.047002103 -0.036013883 -0.036475997 0.036882472 0.008380233 0.000811255 -0.007431080 0.018043009 0.000503373 0.007266039 0.000308165 0.010312577 0.005477514 -0.010060617 -0.012904590 0.002021837 -0.023592236 0.023011350 0.003171641 0.011979049 -0.014949568 -0.007679493 -0.025631927 0.000154022 0.043027808 0.001485551 -0.007625407 -0.013872129 0.010250747 -0.004095604 0.011429367 0.004271061 -0.001031469 0.001684514 0.000858134 -0.006327105 -0.011529475 0.008577599 -0.002566777 0.010789337 0.008463028 -0.008859652 -0.000227073 0.018326684 0.031671897 -0.023573669 -0.032253717 0.014694329 0.005832862 0.016158300 -0.015272373 0.012270006 0.014104373 0.010811185 -0.021882300 0.007045602 -0.007341462 0.006257062 0.004161319 0.006310131 -0.011391914 0.012617287 -0.000558884 -0.005271568 0.004125740 -0.001321361 -0.004842744 -0.000558801 0.003829375 0.006327166 -0.003680657 0.003216719 -0.005056200 0.000665053 0.000064216 0.003819669 -0.005414786 0.002271979 -0.004220155 -0.001754367 0.003795762 0.004962310 -0.002750419 0.007344406 0.002774716 -0.001104688 -0.002586877 0.006106678 0.000695951 -0.003756177 -0.005649654 0.004380296 -0.000232099 0.004046000 0.004486311 -0.001329438 -0.003000173 0.004878593 -0.004464433 -0.000487078 -0.010016684 0.005710016 -0.001171091 -0.006935317 -0.001107102 0.003377348 -0.007370662 0.002014309 -0.001766719 0.004357219 -0.003676158 0.003091629 0.001982541 0.002903703 -0.005653380 0.006214792 -0.000586819 -0.002493466 0.047002103 0.012940319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.76192200851 -1105.76203427537 -0.000112266863 -1105.76203526722 -0.000000991850 -1105.76222096691 -0.000185699682 -1105.76222427029 -0.000003303386 -1105.76222235283 0.000001917460 -1105.76222630223 -0.000003949397 -1105.76222659472 -0.000000292491 -1105.76222659728 -0.000000002559 -1105.76222659753 -0.000000000246 -1105.76222659767 -0.000000000143 -1105.76222659771 -0.000000000041 -1105.76222660 12 1.100412277630e+03 -6.592886533700e+03 2.380520454492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 -18.817104 -18.771039 -18.752878 -18.733894 -14.050099 -14.019859 -10.041267 -10.021038 -9.999412 -9.961565 -9.952432 -9.940268 -9.934863 -9.930390 -9.929860 -9.927237 -9.925658 -9.915634 -9.912236 -9.905471 -9.905117 -9.904829 -9.903434 -9.903148 -1.023507 -0.964897 -0.945086 -0.941810 -0.862952 -0.848517 -0.799585 -0.777277 -0.728682 -0.713384 -0.697757 -0.683477 -0.672555 -0.661916 -0.612836 -0.591272 -0.568620 -0.559429 -0.550511 -0.545420 -0.532603 -0.527022 -0.509755 -0.487619 -0.465021 -0.457371 -0.444060 -0.440905 -0.428281 -0.421544 -0.417832 -0.408858 -0.404895 -0.401571 -0.397030 -0.394830 -0.380948 -0.375269 -0.370694 -0.369868 -0.362094 -0.357422 -0.346769 -0.339210 -0.336037 -0.331746 -0.329544 -0.325106 -0.320680 -0.314267 -0.298712 -0.295848 -0.279218 -0.251570 -0.249566 -0.248264 -0.246346 -0.226953 -0.225278 -0.220601 -0.209293 -0.200453 -0.091660 -0.060149 -0.058773 -0.037022 -0.034924 -0.030326 -0.006659 0.034008 0.042533 0.080792 0.083896 0.085915 0.091438 0.098943 0.103467 0.111442 0.114041 0.118886 0.120595 0.124945 0.130777 0.133626 0.138731 0.141580 0.146372 0.147308 0.154198 0.156654 0.162973 0.175722 0.182040 0.186661 0.190264 0.196399 0.201727 0.211671 0.214618 0.220885 0.231232 0.234497 0.241151 0.249687 0.257540 0.261366 0.263035 0.273747 0.274507 0.281193 0.289687 0.292176 0.298426 0.302547 0.310941 0.316912 0.318457 0.325198 0.333340 0.335728 0.341300 0.344994 0.347571 0.355415 0.358023 0.362956 0.365770 0.371057 0.379486 0.384536 0.387169 0.391246 0.392528 0.398458 0.400054 0.404581 0.414487 0.422942 0.426278 0.433215 0.440100 0.440204 0.447951 0.456378 0.464577 0.473716 0.481031 0.486495 0.496602 0.501442 0.508967 0.514855 0.522602 0.536168 0.541683 0.562015 0.571720 0.575793 0.595836 0.603718 0.604773 0.611024 0.620006 0.628827 0.629828 0.646825 0.651572 0.657901 0.670794 0.674680 0.678818 0.700165 0.706569 0.716512 0.728169 0.740951 0.757714 0.772000 0.786377 0.797037 0.817513 0.831738 0.835605 0.845630 0.854550 0.873429 0.883230 0.894486 0.908422 0.912950 0.925384 0.930700 0.938310 0.954568 0.973733 0.978160 0.987595 1.002446 1.010105 1.025620 1.030242 1.059162 1.078981 1.096988 1.108573 1.115925 1.123368 1.132863 1.143537 1.164372 1.181894 1.187783 1.219775 1.244718 1.260742 1.265034 1.287191 1.306141 1.345500 1.399209 1.474392 1.502247 1.513330 1.530387 1.592324 1.661550 1.718895 1.743359 22.269301 22.309052 22.416644 22.441335 22.480798 22.535952 22.541334 22.568337 22.576003 22.587863 22.607169 22.651045 22.654501 22.661381 22.675592 22.690472 22.754804 22.786046 31.481740 31.520792 41.445157 41.527485 41.557518 41.572666 29.116069 29.117000 29.117527 29.117844 22.045346 22.044282 15.956738 15.956776 15.957569 15.957566 15.956765 15.953677 15.954755 15.956003 15.955878 15.955629 15.954392 15.955481 15.956023 15.955930 15.955645 15.956052 15.954765 15.954560 2.507886 2.390289 2.480850 2.845389 2.171169 2.069633 1.507012 1.495574 1.574590 1.622118 1.617430 1.641176 1.603799 1.675469 1.638614 1.691671 1.523354 1.715266 1.538861 1.495306 1.609468 1.421673 1.206686 1.457553 1.344061 1.091980 1.539415 1.311469 1.417594 1.399913 2.213833 1.389845 1.477767 1.406339 1.384887 1.310310 1.359727 1.606448 1.276600 1.784281 1.481227 1.511966 1.960956 1.908056 1.355064 1.507712 1.604162 1.443978 1.449125 1.092534 1.507602 1.368346 2.382094 1.512478 1.983539 1.547232 1.801911 2.295950 1.243635 1.301448 2.061734 2.307813 1.676930 1.384619 2.188723 1.454971 1.531203 2.088827 1.884417 1.580439 1.379724 1.314246 1.512827 1.531283 1.576410 1.349552 1.364584 1.254724 1.399683 1.400868 1.390444 1.614142 1.200229 1.268404 1.523138 1.608294 1.590515 1.420639 1.318295 1.398850 1.557072 1.538989 1.414525 1.593093 1.306307 1.368912 1.622486 1.817983 1.248150 1.522096 1.313795 1.337069 1.340498 1.412048 1.524645 1.575362 1.414812 1.672100 1.663361 1.738367 1.559778 1.620130 1.515119 1.557681 1.569039 1.574874 1.749725 1.904298 1.727400 1.613104 1.639644 1.689940 1.722855 1.623453 2.048000 1.780762 1.805836 2.153914 1.744687 1.640147 1.887944 1.932591 2.085488 1.856851 1.907278 1.907688 2.174143 2.016802 1.917292 2.113017 2.251305 1.878848 2.235783 1.867234 2.129471 2.740925 2.107940 1.865970 2.309012 2.185578 3.151113 2.226683 2.031160 2.143485 2.302558 2.340743 2.151397 2.295530 2.282816 2.151069 2.649397 2.786893 2.916062 2.190311 2.285702 2.114924 2.171307 2.147431 2.343894 2.247253 2.396058 2.501677 2.676543 2.276401 2.282373 2.601232 2.528556 2.376066 2.551752 2.700319 2.677481 2.618158 2.814887 2.749683 2.780756 2.827370 2.726520 2.896735 2.911894 2.900182 2.955592 2.912917 2.943382 2.867698 2.917022 2.747817 2.886689 2.908564 2.923412 3.043700 3.038251 2.890706 2.797797 2.815251 2.737001 2.801012 2.875375 2.641201 2.708438 2.615330 2.662432 2.887899 2.858942 2.755326 2.747046 3.122912 2.949288 2.731534 2.820443 2.800460 2.992582 3.455039 3.542979 3.541317 4.681190 5.114792 5.168505 5.232405 57.410349 57.408008 57.406553 57.405097 57.408686 57.406255 57.409063 57.404463 57.399568 57.389290 57.401715 57.393270 57.392978 57.396545 57.386633 57.395521 57.381171 57.382836 80.073007 80.073748 105.854175 105.843836 105.843863 105.842093 1.100412277630D+03 PT34349.800S 2017-06-21T17:46:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.397729 -0.217546 -0.229951 -0.247654 -0.377081 -0.358381 -0.147889 -0.645893 0.548476 0.150466 0.302210 -0.423452 -0.401458 -0.568645 -0.230640 -0.208884 -0.249427 0.184859 0.287060 -0.371445 -0.377079 -0.227733 -0.247445 -0.234486 0.315796 0.218183 0.255504 0.305853 0.241270 0.226401 0.254403 0.250986 0.227591 0.233184 0.318511 0.231753 0.388657 0.273360 0.240985 0.236127 0.234851 0.236330 0.00000 -14.01986 -10.04127 -10.02104 -9.99941 -9.96156 -9.95243 -9.94027 -9.93486 -9.93039 -9.92986 -9.92724 -9.92566 -9.91563 -9.91224 -9.90547 -9.90512 -9.90483 -9.90343 -9.90315 -1.02351 -0.96490 -0.94509 -0.94181 -0.86295 -0.84852 -0.79959 -0.77728 -0.72868 -0.71338 -0.69776 -0.68348 -0.67256 -0.66192 -0.61284 -0.59127 -0.56862 -0.55943 -0.55051 -0.54542 -0.53260 -0.52702 -0.50976 -0.48762 -0.46502 -0.45737 -0.44406 -0.44090 -0.42828 -0.42154 -0.41783 -0.40886 -0.40489 -0.40157 -0.39703 -0.39483 -0.38095 -0.37527 -0.37069 -0.36987 -0.36209 -0.35742 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0.62883 0.62983 0.64683 0.65157 0.65790 0.67079 0.67468 0.67882 0.70017 0.70657 0.71651 0.72817 0.74095 0.75771 0.77200 0.78638 0.79704 0.81751 0.83174 0.83560 0.84563 0.85455 0.87343 0.88323 0.89449 0.90842 0.91295 0.92538 0.93070 0.93831 0.95457 0.97373 0.97816 0.98759 1.00245 1.01010 1.02562 1.03024 1.05916 1.07898 1.09699 1.10857 1.11592 1.12337 1.13286 1.14354 1.16437 1.18189 1.18778 1.21977 1.24472 1.26074 1.26503 1.28719 1.30614 1.34550 1.39921 1.47439 1.50225 1.51333 1.53039 1.59232 1.66155 1.71890 1.74336 22.26930 22.30905 22.41664 22.44133 22.48080 22.53595 22.54133 22.56834 22.57600 22.58786 22.60717 22.65105 22.65450 22.66138 22.67559 22.69047 22.75480 22.78605 31.48174 31.52079 41.44516 41.52749 41.55752 41.57267 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 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|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 1.13239 0.85935 0.95785 0.88355 1.18072 1.08460 1.17523 0.40117 0.30885 0.41179 1.13254 0.85915 0.97727 0.85370 1.06859 1.19855 1.10739 0.24314 0.40448 0.38983 1.13252 0.85920 0.97350 0.85676 1.17147 1.13169 1.07249 0.36944 0.41674 0.28922 1.13248 0.85923 0.96358 0.88197 1.15641 1.13061 1.09878 0.36556 0.43362 0.30893 1.15915 0.83110 0.82434 0.72191 1.01314 1.08450 1.02246 0.21750 0.30673 0.18403 1.15916 0.83113 0.82466 0.71188 1.03816 1.08289 0.98716 0.28192 0.32138 0.13234 1.17431 0.81407 0.73256 0.58863 0.80047 0.85738 0.95758 -0.00186 0.03387 0.16627 1.17425 0.81412 0.71959 0.73044 0.93588 0.83990 0.90324 0.23761 0.10463 0.18189 1.17441 0.81395 0.75639 0.39323 0.90299 0.79856 0.87593 -0.20230 0.11726 -0.14910 1.17471 0.81384 0.81335 0.24233 0.87556 0.77591 0.76306 0.11977 0.09504 0.16200 1.17456 0.81413 0.79327 0.22820 0.86173 0.78897 0.82712 0.05863 0.14112 0.05609 1.17439 0.81404 0.75175 0.55603 0.92857 0.80057 0.88326 0.21217 0.19433 0.07481 1.17440 0.81397 0.75339 0.55897 0.90580 0.80214 0.90191 0.05385 0.21538 0.21992 1.17428 0.81418 0.72963 0.69836 0.79961 0.86491 0.99166 0.05248 0.13686 0.26316 1.17442 0.81415 0.75583 0.52272 0.90735 0.79587 0.89958 -0.00607 0.19968 0.16594 1.17442 0.81411 0.75515 0.52623 0.93084 0.79203 0.88131 0.16011 0.18193 0.01160 1.17442 0.81416 0.75438 0.53887 0.91138 0.80135 0.89017 0.04636 0.21922 0.10175 1.17453 0.81396 0.79127 0.24133 0.86721 0.79487 0.82670 0.07835 0.13632 0.05337 1.17435 0.81389 0.75354 0.46745 0.87124 0.85094 0.88476 -0.04669 0.03583 -0.09147 1.17440 0.81400 0.75553 0.56339 0.89946 0.82884 0.87761 0.13265 0.12197 0.17157 1.17439 0.81402 0.75088 0.56350 0.88368 0.85882 0.86750 0.07416 0.20432 0.17263 1.17441 0.81413 0.75561 0.53225 0.87550 0.85293 0.87746 0.01982 0.19483 0.14042 1.17441 0.81413 0.75599 0.52541 0.89043 0.83775 0.87636 0.12144 0.09431 0.14181 1.17444 0.81415 0.75895 0.52927 0.89499 0.84189 0.85818 0.15000 0.14922 0.05359 0.50137 0.19835 0.51277 0.26092 0.50786 0.23663 0.47073 0.16890 0.51561 0.24964 0.51606 0.24707 0.50946 0.24106 0.50569 0.23111 0.51610 0.25852 0.51545 0.25229 0.49386 0.18585 0.51607 0.25699 0.47225 0.14518 0.50986 0.22103 0.51682 0.26531 0.51498 0.24753 0.51514 0.25158 0.51493 0.24839 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.395499 -0.234634 -0.273021 -0.331160 -0.364863 -0.370690 -0.123278 -0.641546 0.518691 0.164435 0.256195 -0.389918 -0.399731 -0.525131 -0.229463 -0.227731 -0.252060 0.222074 0.286170 -0.339422 -0.363915 -0.237386 -0.232051 -0.224684 0.300275 0.226309 0.255509 0.360379 0.234749 0.236868 0.249483 0.263201 0.225376 0.232263 0.320287 0.226933 0.382575 0.269109 0.217871 0.237482 0.233273 0.236676 0.00000 2.11180937e+00 -2.01661583e-01 -5.43372985e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3677 -0.5126 -0.1381 5.3939 -134.2109 -135.4485 -138.3125 -4.5581 -10.5130 3.3379 1.7797 0.5421 -2.3218 -4.5581 -10.5130 3.3379 188.0967 14.1491 -28.6437 15.6236 -19.7538 -23.5694 15.8101 -31.0467 -5.8773 -63.7234 -7073.8456 -2824.8497 -1333.7323 -0.7952 -46.7198 231.0455 -178.4975 -82.0504 -190.9701 -1482.7194 -1331.4041 -624.5453 5.8452 -106.8905 73.8795 0 -1105.7622266 5.206E-9 2.095E-5 1.3231994,0.4030305,-1.7262299,-3.3888604,-7.8161927,2.4816274 C01 [X(C18H18N2O4)] 2.1118094 -0.2016616 -0.0543373 @ 0.000036597 0.000058367 0.000016732 0.000028803 0.000015544 0.000008287 0.000025781 0.000004538 0.000038808 0.000009737 -0.000006003 -0.000013040 -0.000003424 -0.000006241 0.000024113 -0.000067332 0.000009977 0.000013749 0.000018671 0.000072705 -0.000036873 -0.000017553 -0.000019748 0.000006758 0.000017710 0.000000263 0.000006266 -0.000063126 -0.000088515 -0.000046599 -0.000049877 0.000006266 -0.000032263 -0.000012656 0.000002752 0.000010161 0.000011476 -0.000011354 -0.000000516 0.000083352 -0.000033672 -0.000016947 0.000006064 -0.000013760 -0.000006429 0.000000059 0.000010661 0.000010057 -0.000013939 0.000008502 -0.000009784 0.000010223 0.000020361 0.000008944 0.000000011 -0.000018084 0.000023744 -0.000016491 0.000026663 -0.000009571 0.000002607 -0.000020975 -0.000008307 0.000009425 -0.000012177 -0.000002599 -0.000002220 0.000011603 -0.000011888 -0.000006209 -0.000004286 0.000013386 -0.000015846 -0.000014969 0.000010260 -0.000005437 -0.000003136 0.000004065 0.000005366 -0.000003563 -0.000008849 0.000001097 -0.000007570 0.000006869 -0.000001338 -0.000000389 -0.000000624 -0.000003692 0.000000011 0.000003101 -0.000003103 0.000014543 -0.000000416 -0.000004609 0.000009220 -0.000005881 0.000001102 0.000003001 0.000000113 0.000007757 -0.000004852 -0.000002872 -0.000009103 0.000011589 -0.000000481 0.000003906 -0.000002788 0.000002534 -0.000000478 -0.000004010 0.000003051 0.000002289 -0.000005962 0.000000871 0.000016396 0.000000275 0.000001129 0.000000118 0.000001534 0.000000960 -0.000002155 -0.000005044 -0.000000457 0.000000041 -0.000001273 0.000000435 308.20359999999977 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000098154 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25586.inp" -scrdir="/scratch/" chk=000098154-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 000098154 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000057 0.097227 0.026746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2006.1915962880 276 648 276 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318822 0.000000 3.935621 4.760128 0.000000 4.693468 6.045785 4.595942 0.000000 2.687277 3.688782 2.340573 2.870257 0.000000 5.432784 6.759566 3.463238 2.317980 3.070800 0.000000 2.453776 2.467591 2.866637 4.069355 1.456559 4.424677 0.000000 3.615526 2.971344 4.136317 4.276720 2.511035 4.993343 1.564256 0.000000 4.909987 4.371443 4.242920 4.388515 3.059003 4.687393 2.561970 1.519929 0.000000 1.395311 1.251352 3.773087 4.917085 2.509961 5.567659 1.536722 2.525506 3.884487 0.000000 3.464159 4.630732 1.268999 3.346460 1.377659 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8.249679 7.828473 6.964639 9.502400 7.376313 7.727022 5.600461 6.607632 7.351725 5.062555 6.081364 4.339093 2.838247 2.447402 2.449312 1.415332 1.414351 0.000000 3.089544 2.796626 2.377155 4.839632 2.065740 4.700442 1.108861 2.191273 2.760847 2.124226 2.509291 2.997680 3.882297 4.034292 4.207290 4.879748 5.016617 5.081957 6.245387 6.794340 7.114614 8.028434 8.302878 8.710097 0.000000 3.635678 3.306436 4.797140 3.826342 2.752333 5.048104 2.185167 1.106846 2.169659 2.815893 4.067385 3.443624 2.670086 4.991060 4.616927 4.073607 4.871859 4.548500 5.393227 5.279634 6.642686 6.430205 7.590350 7.499260 3.095340 0.000000 3.912188 2.558433 4.797753 5.344130 3.423975 6.063414 2.161959 1.104737 2.177068 2.616376 4.518514 2.762895 3.382493 5.805088 4.136513 4.576880 4.881065 5.877567 6.754185 6.778277 7.857185 7.867978 8.815757 8.820512 2.532919 1.781413 0.000000 2.953030 4.174189 3.233681 1.964134 1.033611 2.861174 2.175941 2.794767 3.343581 3.005208 2.067026 4.481810 3.411590 2.522893 5.417054 4.570054 5.457907 2.657066 4.001299 4.475515 5.155731 5.861401 6.397091 6.696740 3.008097 2.623355 3.792978 0.000000 5.590550 4.420349 4.450847 6.301546 4.233721 6.111872 3.283050 2.753860 2.180478 4.330323 4.678310 1.097533 3.434920 6.005754 2.175409 3.919480 3.442089 6.307874 6.978853 7.265186 7.701803 8.182156 8.573675 8.791442 2.749772 3.789154 2.604440 4.913291 0.000000 5.439821 5.578203 5.141174 3.017861 3.398568 3.994085 3.653515 2.759414 2.176626 4.847977 4.269841 3.433394 1.097039 4.653114 3.916998 2.177774 3.441474 3.215805 3.469045 3.202512 4.621994 4.193938 5.357484 5.178340 4.285813 2.433175 3.681029 3.010484 4.342443 0.000000 5.102480 6.659538 2.554690 3.856820 3.348835 2.106261 4.614905 5.716711 5.691860 5.466150 2.150266 6.197756 5.666978 1.100721 6.642873 6.148725 6.622165 3.359125 4.542674 5.804361 4.800102 6.994529 6.188198 7.160658 4.603958 5.990755 6.638945 3.580069 6.559106 5.635098 0.000000 4.089628 5.950619 3.208499 2.581954 2.674720 2.097059 4.084922 5.110252 5.410988 4.700252 2.178966 6.280479 5.309301 1.104906 6.958454 6.093985 6.877880 2.654935 4.086085 5.088973 4.794578 6.418676 6.189185 6.889660 4.496752 5.077860 6.073416 2.456773 6.687862 4.963093 1.800592 0.000000 7.758811 6.880561 5.648417 7.221692 5.807951 6.571467 5.328226 4.726525 3.451110 6.627637 5.915852 2.176193 3.915852 6.890819 1.095905 3.438885 2.180528 6.821706 7.037305 7.342626 7.372683 7.916135 7.945342 8.198666 4.794758 5.575951 4.854256 6.364696 2.500645 5.012889 7.287864 7.783773 0.000000 7.651788 7.678728 6.207459 4.637788 5.230300 4.662769 5.565826 4.732063 3.451246 6.978796 5.597813 3.918135 2.176678 5.747700 3.440937 1.096200 2.181857 4.128110 3.577000 3.365595 4.041393 3.638075 4.271247 4.082047 5.815907 4.760834 5.510730 5.041614 5.015659 2.502003 6.466363 6.360449 4.349240 0.000000 6.266293 7.439379 3.719519 3.221063 3.791615 1.020496 5.030495 5.530558 4.976923 6.287385 3.073583 5.518580 4.428391 2.150717 5.576344 4.496149 5.097300 2.084613 2.628202 3.983421 2.621683 4.965591 3.959000 4.958002 5.130518 5.705584 6.574734 3.735762 6.228019 4.409345 2.367947 2.966184 6.315850 4.527957 0.000000 8.605636 8.200468 6.432603 6.570805 6.211483 5.955027 6.215246 5.464769 3.944972 7.686643 6.312107 3.443640 3.443849 6.788512 2.182268 2.181829 1.095920 5.937342 5.623666 5.765710 5.734911 5.986265 5.957398 6.074502 6.020470 5.947952 5.956795 6.425587 4.346735 4.348135 7.253954 7.654834 2.513929 2.517761 5.550151 0.000000 0.996459 2.386508 4.789368 5.563810 3.682108 6.392285 3.310441 4.348888 5.733218 1.957990 4.417507 6.517114 6.534556 5.334675 7.844889 7.860801 8.443419 6.454644 7.859973 8.224875 8.999606 9.605338 10.277937 10.551628 3.868856 4.321192 4.455191 3.905807 6.272908 6.301118 5.962741 4.927517 8.550116 8.571988 7.238198 9.508245 0.000000 6.722749 7.563745 6.604506 2.495403 4.843017 4.000939 5.670898 5.181147 4.859615 6.644194 5.463937 6.074998 3.676354 5.042014 6.336021 4.087229 5.482569 2.655151 2.163143 1.095054 3.430808 2.189115 3.919172 3.448711 6.442811 4.541669 6.159243 4.007915 7.007925 2.728828 5.991315 5.008056 7.403123 3.617880 4.480354 6.072675 7.544836 0.000000 8.065959 9.274070 5.826447 4.070305 5.625890 2.672356 6.865755 7.089159 6.369341 8.128062 5.116097 6.965461 5.429354 4.020471 6.751711 5.146347 5.878463 2.825962 2.195389 3.450408 1.096705 3.922548 2.164608 3.433801 7.082757 7.071979 8.164407 5.309297 7.838072 5.244098 4.183894 4.514652 7.496593 4.711220 2.107223 6.050122 9.023755 4.344292 0.000000 9.218728 9.878300 8.713816 4.909960 7.196761 5.856017 7.951132 7.249892 6.586765 9.033364 7.679181 7.568864 5.202042 7.151641 7.420141 4.976133 6.227687 4.670772 3.445728 2.173651 3.921984 1.095274 3.441307 2.180607 8.610683 6.677187 8.142778 6.454397 8.617912 4.521659 7.952295 7.247545 8.382859 4.046883 5.987417 6.430670 10.045230 2.525021 5.017666 0.000000 10.206452 11.209064 8.102113 5.844325 7.711915 5.009541 8.809987 8.687064 7.739857 10.141439 7.399623 8.271581 6.535238 6.437148 7.751577 5.856304 6.556528 4.742935 3.446632 3.919767 2.174904 3.441338 1.095318 2.179586 9.064459 8.574228 9.719010 7.303179 9.274727 6.342201 6.660688 6.883089 8.438879 5.032913 4.461889 6.390598 11.165668 5.014269 2.484193 4.347632 0.000000 10.698633 11.478774 9.319127 6.171776 8.352586 6.228841 9.268316 8.765621 7.840576 10.531950 8.447297 8.541116 6.451425 7.688093 8.057063 5.787992 6.719697 5.434484 3.933767 3.440459 3.441444 2.182131 2.179846 1.095521 9.715586 8.427696 9.722384 7.764375 9.623658 6.068459 8.210091 7.978411 8.850649 4.738784 5.975531 6.574590 11.609344 4.357988 4.334431 2.514233 2.510868 0.000000 C18H18N2O4 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 0 308.20359999999977 AuxInfo=1/0/N:17,24,15,16,22,23,12,13,20,21,8,14,9,19,7,11,18,10,6,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1,24.1/rA:42OO1O1O1NNCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s5;s9;s9;s6s11;s12;s13;s15s16;s4s6;s18;s19;s19;s20;s21;s22s23;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s6;s17;s1;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3437272 0.1587888 0.1321922 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= 16290 NPrTT= 83994 LenC2= 14209 LenP2D= 44493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.91D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 266 266 266 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1105.28777546902 -1105.03845930187 0.249316167150 -1105.56054345472 -0.522084152857 -1105.60148265679 -0.040939202068 -1105.74876454207 -0.147281885281 -1105.75875499582 -0.009990453746 -1105.76176456216 -0.003009566342 -1105.76198222548 -0.000217663320 -1105.76201495913 -0.000032733650 -1105.76221155867 -0.000196599541 -1105.76220875907 0.000002799603 -1105.76221237416 -0.000003615085 -1105.76221235037 0.000000023785 -1105.76221240459 -0.000000054216 -1105.76221240717 -0.000000002580 -1105.76221240748 -0.000000000313 -1105.76221240755 -0.000000000068 -1105.76221240754 0.000000000003 -1105.76221241 18 1.100412435303e+03 -6.592886926645e+03 2.380520682646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271954. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.90D+02 8.19D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.61D+02 3.02D+00. 126 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 5.02D-01 6.37D-02. 126 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.40D-04 1.08D-03. 96 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 4.19D-08 2.18D-05. 12 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.50D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.45D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 615 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.048 26.975 173.195 0.017 4.095 187.826 482.241 46.924 292.985 3.194 21.053 427.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5100.100S 2017-06-21T18:07:40.000+02:00 -18.81710 -18.77104 -18.75288 -18.73390 -14.05012 -14.01985 -10.04126 -10.02105 -9.99942 -9.96156 -9.95244 -9.94027 -9.93486 -9.93038 -9.92985 -9.92723 -9.92566 -9.91562 -9.91224 -9.90546 -9.90511 -9.90482 -9.90342 -9.90314 -1.02351 -0.96490 -0.94509 -0.94181 -0.86296 -0.84851 -0.79957 -0.77727 -0.72868 -0.71339 -0.69776 -0.68347 -0.67255 -0.66192 -0.61283 -0.59127 -0.56862 -0.55943 -0.55051 -0.54542 -0.53260 -0.52702 -0.50974 -0.48762 -0.46501 -0.45737 -0.44406 -0.44091 -0.42828 -0.42155 -0.41783 -0.40885 -0.40490 -0.40157 -0.39703 -0.39484 -0.38095 -0.37527 -0.37069 -0.36987 -0.36209 -0.35742 -0.34677 -0.33921 -0.33604 -0.33175 -0.32955 -0.32510 -0.32068 -0.31426 -0.29871 -0.29584 -0.27922 -0.25157 -0.24957 -0.24827 -0.24635 -0.22695 -0.22526 -0.22059 -0.20929 -0.20046 -0.09166 -0.06015 -0.05877 -0.03701 -0.03491 -0.03032 -0.00666 0.03401 0.04253 0.08081 0.08389 0.08591 0.09144 0.09894 0.10347 0.11144 0.11404 0.11888 0.12059 0.12494 0.13078 0.13363 0.13874 0.14158 0.14637 0.14730 0.15421 0.15666 0.16297 0.17572 0.18204 0.18666 0.19026 0.19640 0.20173 0.21166 0.21462 0.22089 0.23117 0.23448 0.24113 0.24965 0.25756 0.26137 0.26304 0.27376 0.27452 0.28119 0.28971 0.29216 0.29842 0.30256 0.31095 0.31692 0.31850 0.32521 0.33332 0.33574 0.34130 0.34498 0.34757 0.35542 0.35801 0.36296 0.36579 0.37107 0.37948 0.38454 0.38718 0.39125 0.39252 0.39849 0.40007 0.40459 0.41446 0.42291 0.42630 0.43321 0.44010 0.44021 0.44794 0.45641 0.46456 0.47370 0.48104 0.48647 0.49659 0.50144 0.50897 0.51483 0.52257 0.53619 0.54169 0.56204 0.57172 0.57579 0.59583 0.60374 0.60477 0.61106 0.62002 0.62880 0.62985 0.64687 0.65156 0.65792 0.67082 0.67467 0.67885 0.70015 0.70657 0.71651 0.72815 0.74098 0.75768 0.77200 0.78639 0.79702 0.81751 0.83180 0.83563 0.84562 0.85454 0.87345 0.88322 0.89448 0.90842 0.91293 0.92538 0.93070 0.93831 0.95458 0.97376 0.97815 0.98759 1.00246 1.01010 1.02562 1.03025 1.05917 1.07898 1.09699 1.10858 1.11594 1.12337 1.13288 1.14354 1.16437 1.18190 1.18776 1.21976 1.24473 1.26075 1.26501 1.28718 1.30613 1.34551 1.39922 1.47439 1.50222 1.51333 1.53035 1.59233 1.66153 1.71891 1.74338 22.26931 22.30906 22.41664 22.44133 22.48080 22.53597 22.54134 22.56835 22.57601 22.58786 22.60717 22.65105 22.65450 22.66139 22.67560 22.69049 22.75481 22.78606 31.48172 31.52079 41.44516 41.52748 41.55751 41.57266 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 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.395503 -0.234632 -0.272918 -0.331119 -0.364651 -0.370729 -0.123395 -0.641616 0.518520 0.164509 0.255890 -0.389793 -0.399532 -0.525041 -0.229453 -0.227722 -0.252072 0.222022 0.285979 -0.339289 -0.363954 -0.237401 -0.232040 -0.224672 0.300315 0.226340 0.255512 0.360368 0.234731 0.236796 0.249484 0.263226 0.225363 0.232230 0.320343 0.226927 0.382575 0.269080 0.217896 0.237481 0.233264 0.236679 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 O O O O N N C C C C C C C C C C C C C C C C C C -0.012928 -0.234632 -0.272918 -0.331119 -0.004283 -0.050386 0.176920 -0.159764 0.518520 0.164509 0.255890 -0.155062 -0.162736 -0.012331 -0.004089 0.004508 -0.025145 0.222022 0.285979 -0.070209 -0.146058 0.000081 0.001224 0.012007 0.00000 2.11675613e+00 -1.46196905e-01 5.36464203e-02 2.75048299e+02 2.69751611e+01 1.73195273e+02 1.72825902e-02 4.09519859e+00 1.87825894e+02 -4.9826 -3.2897 -0.0004 0.0006 0.0008 7.4642 12.7427 18.8569 27.8506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0194 18.6748 27.8302 28.8726 42.8482 45.7092 57.5397 71.6282 84.0676 99.4516 120.5456 150.2496 165.6138 194.9030 236.6956 256.0467 281.9368 313.4082 331.5130 341.8990 383.3932 401.1914 404.0108 422.8813 433.0474 474.2138 487.8453 504.5759 547.3259 559.4128 577.7767 593.0571 614.6854 617.4728 629.2055 652.3719 683.4592 687.0535 701.0046 704.6539 742.2380 759.5942 776.9842 793.0812 798.8352 801.2014 853.4526 855.4799 865.1725 882.0307 924.1714 933.7411 937.4950 976.0287 979.6088 985.8044 989.8652 990.8064 995.3610 1006.9053 1009.3994 1018.7661 1027.7967 1033.2764 1076.3583 1085.6575 1089.3017 1126.5974 1147.7149 1171.8892 1174.8438 1187.6673 1192.2774 1193.1715 1219.0473 1230.2614 1267.9571 1277.4259 1289.7535 1302.1710 1311.6302 1318.0122 1332.6686 1336.2959 1340.5471 1384.0800 1385.9197 1430.6101 1440.2894 1441.4481 1470.9648 1472.9698 1485.3232 1502.5408 1524.3811 1555.9467 1594.2772 1598.0869 1611.4426 1614.9738 1633.9275 1645.7799 2994.4764 3004.4559 3025.3395 3066.5947 3114.7090 3115.2171 3118.2973 3123.2551 3131.3524 3134.5027 3143.0542 3146.6636 3158.2103 3160.8166 3170.3734 3345.7242 3506.5196 3565.6649 5.8928 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