Gaussian 09 GINC-KIMIK2030 CBGUSER 000228047 EM64L-G09RevD.01 7-Jan-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 290.1635999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22779.inp" -scrdir="/scratch/" chk=000228047.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 000228047 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 8 36 9 37 10 38 11 39 13 15 42 12 13 30 9 10 23 11 24 13 25 15 26 14 16 27 17 28 29 31 32 33 34 35 18 19 20 40 21 41 22 43 22 44 45 1.4398 0.9928 1.4506 0.987 1.4255 1.0113 1.4324 0.9943 1.228 1.4322 0.9965 1.4918 1.3712 1.0249 1.5424 1.5434 1.1135 1.5453 1.1147 1.5453 1.1163 1.5367 1.1206 1.545 1.5311 1.1272 1.5041 1.1086 1.111 1.1032 1.108 1.0961 1.0986 1.0955 1.4039 1.4028 1.3968 1.0882 1.398 1.0874 1.399 1.0892 1.3979 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 15 12 12 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 13 4 4 4 9 9 15 7 7 7 14 14 16 5 5 7 12 12 12 17 17 28 6 6 6 11 11 31 12 12 12 33 33 34 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 39 42 13 30 30 9 10 23 10 23 23 8 11 24 11 24 24 8 13 25 13 25 25 9 15 26 15 26 26 14 16 27 16 27 27 7 10 10 17 28 29 28 29 29 11 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 40 40 21 41 41 22 43 43 22 44 44 21 45 45 109.3781 108.762 110.1728 109.7081 109.4758 121.4261 117.8197 120.6685 107.9313 104.5241 108.0405 112.6895 111.3578 111.884 102.0091 109.9807 107.9305 115.315 111.4538 109.6937 106.8001 108.1153 106.5762 112.937 111.4176 110.6586 105.8795 109.7943 104.9466 113.8876 109.9596 111.8237 109.2126 109.6302 107.831 110.9504 109.6645 109.4936 124.4148 117.8011 117.7716 112.1572 110.354 108.8161 110.8843 109.6727 104.6683 108.9851 110.5877 103.3249 112.6447 111.5811 109.3265 111.263 111.0009 112.6271 107.0039 107.5294 107.1407 120.1284 120.2582 119.6133 120.0596 120.1462 119.7932 120.0572 120.2332 119.7095 120.2525 119.8156 119.9318 120.2524 119.8029 119.9448 119.7648 120.0824 120.1528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 36 36 36 37 37 37 38 38 38 39 39 39 42 42 42 13 13 13 30 30 30 12 12 30 30 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 8 8 8 24 24 24 3 3 8 8 25 25 4 4 4 9 9 9 26 26 26 7 7 7 16 16 16 27 27 27 7 7 7 14 14 14 27 27 27 12 12 28 28 29 29 14 14 19 19 14 14 18 18 17 17 40 40 17 17 41 41 18 18 43 43 19 19 44 44 1 1 1 2 2 2 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 10 23 8 11 24 8 13 25 9 15 26 11 31 32 14 16 27 14 16 27 5 10 5 10 2 11 24 2 11 24 2 11 24 3 13 25 3 13 25 3 13 25 4 15 26 4 15 26 4 15 26 5 7 5 7 5 7 6 31 32 6 31 32 6 31 32 17 28 29 17 28 29 17 28 29 33 34 35 33 34 35 33 34 35 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 45.9608 166.1361 -74.568 168.8632 -68.2824 51.3563 -123.5831 -1.7736 117.2174 -99.8395 23.5159 143.8479 -64.0671 60.2777 177.1676 132.7684 -105.4752 13.6618 -50.5763 71.1801 -169.6829 2.4819 -176.1988 -174.0788 7.2404 -57.5315 -176.6805 57.4154 -172.4289 68.4221 -57.482 60.8958 -58.2532 175.8427 -175.5479 65.7378 -59.5369 -58.6094 -177.3238 57.4016 67.7844 -50.93 -176.2046 63.6684 -57.0654 176.5358 178.3071 57.5734 -68.8254 -54.8911 -175.6248 57.9764 4.0404 -177.19 121.9876 -59.2428 -112.3282 66.4415 -50.2019 -173.326 63.263 68.3162 -54.808 -178.2189 -166.2677 70.6082 -52.8028 -62.0321 62.1352 176.4497 177.0125 -58.8202 55.4943 55.9299 -179.9028 -65.5883 178.5264 59.4805 -60.6533 -60.7648 -179.8107 60.0554 60.4184 -58.6274 -178.7613 -71.5018 108.6304 164.6265 -15.2414 49.524 -130.3439 -179.9025 0.442 -0.0338 -179.6893 179.7764 -0.2427 -0.0922 179.8888 0.132 -179.7458 179.7887 -0.0891 0.1208 -179.9169 -179.8602 0.102 -0.1036 179.9831 179.7739 -0.1393 -0.0229 179.8903 -179.9851 -0.0719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13504 LenP2D= 41916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.92D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00169 0.00266 0.00353 0.00397 0.00466 0.00581 0.00598 0.00701 0.01006 0.01135 0.01279 0.01370 0.01511 0.01764 0.02039 0.02082 0.02097 0.02104 0.02108 0.02116 0.02119 0.02122 0.02307 0.03183 0.03574 0.03740 0.03909 0.04138 0.04146 0.04683 0.04811 0.05148 0.05244 0.05387 0.05445 0.05493 0.05560 0.05658 0.05737 0.05940 0.05968 0.06192 0.07706 0.07811 0.08398 0.08477 0.09442 0.11604 0.12946 0.14123 0.14714 0.15181 0.15895 0.15961 0.15975 0.15988 0.16000 0.16001 0.16003 0.16012 0.16080 0.16168 0.16373 0.16993 0.17131 0.17497 0.18006 0.18312 0.19063 0.19492 0.20092 0.20436 0.21969 0.21998 0.22163 0.22458 0.22852 0.23544 0.24399 0.25060 0.25914 0.26670 0.27904 0.28331 0.28935 0.29298 0.29660 0.30967 0.31411 0.31774 0.31945 0.32078 0.32386 0.32509 0.32745 0.32794 0.32827 0.32901 0.33553 0.33836 0.34004 0.34142 0.34817 0.34918 0.34960 0.35052 0.35092 0.35283 0.36958 0.38702 0.39685 0.40661 0.41620 0.41688 0.41762 0.43686 0.44743 0.45207 0.45614 0.45838 0.46200 0.46741 0.48409 0.48884 0.49524 0.50242 0.51519 0.83850 RFO step: Lambda=-2.68600381D-08. 1 2 0.00114161 0.00000044 0.00000021 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.79592 1.88196 2.82718 1.88086 2.74890 1.90691 2.80536 1.88770 2.42120 2.79593 1.88478 2.79783 2.56624 1.95115 2.91137 2.91372 2.09633 2.92736 2.09681 2.94265 2.09985 2.91417 2.07837 2.93703 2.92211 2.09147 2.87702 2.09477 2.09111 2.08832 2.08201 2.08899 2.08423 2.08951 2.68224 2.67949 2.66876 2.07431 2.67169 2.07426 2.67381 2.07102 2.67079 2.07097 2.07062 1.85149 1.83642 1.82233 1.84661 1.87265 2.13990 2.10894 2.03235 1.87469 1.86248 1.90672 1.97385 1.92487 1.91878 1.80647 1.90001 1.88871 2.07139 1.90162 1.88809 1.90476 1.87166 1.92996 1.99064 1.88773 1.87921 1.84377 1.89666 1.89529 2.00876 1.90134 1.91421 1.90892 1.93752 1.86160 1.95101 1.91030 1.89212 2.18046 2.05199 2.05033 1.98738 1.89503 1.86638 1.92382 1.92517 1.86096 1.92326 1.95714 1.82589 1.94180 1.91828 1.89364 1.92866 1.92035 1.93617 1.88876 1.89063 1.89820 2.10422 2.11189 2.06690 2.10966 2.08586 2.08766 2.11083 2.08660 2.08574 2.09705 2.09216 2.09397 2.09589 2.09230 2.09500 2.08603 2.09793 2.09922 0.67050 2.79208 -1.41742 3.06265 -1.00167 1.04659 -2.36259 -0.19814 1.84614 -1.92917 0.23537 2.31671 -1.00046 1.17280 -3.06155 2.75295 -1.36930 0.68865 -0.45898 1.70195 -2.52329 0.02355 -3.08673 -3.05059 0.12232 -0.89081 -2.99723 1.11605 -2.94112 1.23565 -0.93426 1.18549 -0.92092 -3.09084 -3.08548 1.10518 -0.98490 -1.02802 -3.12055 1.07256 1.13190 -0.96063 -3.05070 0.92394 -1.16837 2.95714 2.98195 0.88965 -1.26803 -1.12472 3.06616 0.90849 0.21533 -2.95522 2.32639 -0.84416 -1.86193 1.25070 -0.80060 -2.98265 1.20272 1.26229 -0.91976 -3.01758 -2.87005 1.23109 -0.86673 -1.05532 1.09493 3.09681 3.07489 -1.05804 0.94384 0.97835 3.12860 -1.15270 3.07719 0.99249 -1.10876 -1.06929 3.12920 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-0.00002 -0.00006 0.00005 -0.00004 -0.00007 0.00004 -0.00005 0.00004 0.00000 0.00004 0.00006 -0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00060 0.00053 0.00057 0.00064 0.00046 0.00063 -0.00067 -0.00070 -0.00073 -0.00045 -0.00048 -0.00053 0.00049 0.00040 0.00044 0.00031 0.00022 0.00026 -0.00021 -0.00035 -0.00004 -0.00018 -0.00007 -0.00002 0.00001 -0.00001 0.00004 0.00007 -0.00014 -0.00009 -0.00006 0.00039 0.00043 0.00035 0.00037 0.00041 0.00033 0.00045 0.00050 0.00042 -0.00033 -0.00027 -0.00032 -0.00037 -0.00032 -0.00037 -0.00041 -0.00035 -0.00040 -0.00035 -0.00021 -0.00033 -0.00020 -0.00035 -0.00021 0.00027 0.00027 0.00032 0.00015 0.00014 0.00019 0.00026 0.00026 0.00031 -0.00019 -0.00016 -0.00020 -0.00018 -0.00014 -0.00018 -0.00010 -0.00006 -0.00010 0.00015 0.00011 0.00007 0.00013 0.00010 0.00006 0.00006 0.00003 -0.00001 0.00075 0.00096 0.00072 0.00093 0.00075 0.00096 0.00019 0.00019 -0.00001 -0.00002 -0.00020 -0.00017 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 2.79600 1.88197 2.82699 1.88086 2.74889 1.90703 2.80547 1.88771 2.42129 2.79587 1.88474 2.79781 2.56618 1.95118 2.91138 2.91372 2.09634 2.92734 2.09681 2.94266 2.09982 2.91418 2.07838 2.93706 2.92214 2.09149 2.87702 2.09476 2.09111 2.08832 2.08201 2.08899 2.08420 2.08950 2.68223 2.67949 2.66875 2.07431 2.67168 2.07425 2.67381 2.07102 2.67078 2.07096 2.07061 1.85149 1.83639 1.82220 1.84667 1.87269 2.13997 2.10890 2.03231 1.87467 1.86239 1.90668 1.97395 1.92485 1.91884 1.80648 1.89999 1.88878 2.07134 1.90161 1.88810 1.90488 1.87166 1.92988 1.99043 1.88773 1.87939 1.84365 1.89666 1.89531 2.00879 1.90144 1.91418 1.90895 1.93755 1.86167 1.95091 1.91031 1.89211 2.18043 2.05197 2.05039 1.98751 1.89500 1.86634 1.92379 1.92514 1.86095 1.92331 1.95715 1.82587 1.94175 1.91833 1.89360 1.92859 1.92039 1.93612 1.88880 1.89064 1.89825 2.10427 2.11185 2.06689 2.10966 2.08588 2.08763 2.11084 2.08661 2.08572 2.09707 2.09215 2.09397 2.09589 2.09229 2.09501 2.08602 2.09793 2.09923 0.67044 2.79209 -1.41742 3.06325 -1.00114 1.04715 -2.36195 -0.19767 1.84677 -1.92984 0.23467 2.31598 -1.00091 1.17232 -3.06208 2.75345 -1.36890 0.68909 -0.45867 1.70217 -2.52303 0.02334 -3.08708 -3.05062 0.12214 -0.89089 -2.99725 1.11606 -2.94114 1.23569 -0.93419 1.18534 -0.92102 -3.09090 -3.08509 1.10561 -0.98455 -1.02766 -3.12014 1.07289 1.13235 -0.96013 -3.05029 0.92360 -1.16864 2.95682 2.98158 0.88933 -1.26840 -1.12513 3.06581 0.90809 0.21499 -2.95543 2.32606 -0.84436 -1.86228 1.25049 -0.80033 -2.98238 1.20303 1.26243 -0.91962 -3.01739 -2.86979 1.23135 -0.86642 -1.05552 1.09477 3.09661 3.07471 -1.05819 0.94366 0.97825 3.12854 -1.15280 3.07734 0.99261 -1.10869 -1.06916 3.12930 1.02800 1.03793 -1.04680 3.13509 -1.30149 1.81972 2.84718 -0.31480 0.79680 -2.36517 3.11884 -0.02676 -0.00289 3.13470 -3.11889 0.02910 0.00275 -3.13245 0.00066 3.13918 -3.13692 0.00160 -0.00037 -3.14090 3.13483 -0.00569 0.00177 3.14008 -3.13675 0.00156 -0.00191 -3.14022 3.13861 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.005305 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.465825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 8 36 9 37 10 38 11 39 13 15 42 12 13 30 9 10 23 11 24 13 25 15 26 14 16 27 17 28 29 31 32 33 34 35 18 19 20 40 21 41 22 43 22 44 45 1.4795 0.9959 1.4961 0.9953 1.4547 1.0091 1.4845 0.9989 1.2812 1.4795 0.9974 1.4806 1.358 1.0325 1.5406 1.5419 1.1093 1.5491 1.1096 1.5572 1.1112 1.5421 1.0998 1.5542 1.5463 1.1068 1.5225 1.1085 1.1066 1.1051 1.1018 1.1054 1.1029 1.1057 1.4194 1.4179 1.4122 1.0977 1.4138 1.0977 1.4149 1.0959 1.4133 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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 11 15 12 12 13 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 13 4 4 4 9 9 15 7 7 7 14 14 16 5 5 7 12 12 12 17 17 28 6 6 6 11 11 31 12 12 12 33 33 34 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 37 38 39 42 13 30 30 9 10 23 10 23 23 8 11 24 11 24 24 8 13 25 13 25 25 9 15 26 15 26 26 14 16 27 16 27 27 7 10 10 17 28 29 28 29 29 11 31 32 31 32 32 33 34 35 34 35 35 18 19 19 20 40 40 21 41 41 22 43 43 22 44 44 21 45 45 106.0823 105.2191 104.412 105.8029 107.295 122.6071 120.8331 116.4453 107.4118 106.7121 109.2472 113.0935 110.2871 109.9379 103.5031 108.8628 108.2151 118.682 108.9546 108.1797 109.1349 107.2381 110.5784 114.055 108.1591 107.671 105.6403 108.6707 108.5922 115.0934 108.939 109.6763 109.3731 111.0118 106.6621 111.7845 109.4523 108.4107 124.9312 117.5703 117.4755 113.8685 108.5773 106.936 110.2267 110.3043 106.6249 110.1946 112.136 104.6155 111.2572 109.9091 108.4977 110.5039 110.0278 110.9343 108.2179 108.3252 108.759 120.5627 121.0024 118.4247 120.8748 119.5107 119.6141 120.9415 119.5535 119.504 120.1522 119.8719 119.9757 120.0857 119.8797 120.0346 119.5208 120.2026 120.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 36 36 36 37 37 37 38 38 38 39 39 39 42 42 42 13 13 13 30 30 30 12 12 30 30 1 1 1 10 10 10 23 23 23 1 1 1 9 9 9 23 23 23 2 2 2 8 8 8 24 24 24 3 3 8 8 25 25 4 4 4 9 9 9 26 26 26 7 7 7 16 16 16 27 27 27 7 7 7 14 14 14 27 27 27 12 12 28 28 29 29 14 14 19 19 14 14 18 18 17 17 40 40 17 17 41 41 18 18 43 43 19 19 44 1 1 1 2 2 2 3 3 3 4 4 4 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 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 9 9 9 10 10 10 11 11 11 15 15 15 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 10 23 8 11 24 8 13 25 9 15 26 11 31 32 14 16 27 14 16 27 5 10 5 10 2 11 24 2 11 24 2 11 24 3 13 25 3 13 25 3 13 25 4 15 26 4 15 26 4 15 26 5 7 5 7 5 7 6 31 32 6 31 32 6 31 32 17 28 29 17 28 29 17 28 29 33 34 35 33 34 35 33 34 35 18 19 18 19 18 19 20 40 20 40 21 41 21 41 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 38.4171 159.9747 -81.2123 175.4769 -57.3916 59.965 -135.3667 -11.3523 105.7759 -110.5333 13.4858 132.7375 -57.3219 67.1963 -175.4137 157.7327 -78.4551 39.4565 -26.2978 97.5144 -144.574 1.3493 -176.8566 -174.7857 7.0084 -51.0398 -171.7284 63.9448 -168.514 70.7975 -53.5294 67.9235 -52.765 -177.0919 -176.7849 63.3219 -56.4306 -58.9014 -178.7946 61.453 64.8532 -55.04 -174.7924 52.9376 -66.9426 169.4317 170.8532 50.973 -72.6527 -64.4414 175.6783 52.0526 12.3378 -169.3214 133.2921 -48.3671 -106.6809 71.6599 -45.8712 -170.8931 68.9107 72.3237 -52.6982 -172.8944 -164.4419 70.5362 -49.6599 -60.4657 62.7347 177.4342 176.1782 -60.6215 54.0781 56.0552 179.2556 -66.0449 176.31 56.8656 -63.5273 -61.2659 179.2898 58.8969 59.4654 -59.979 179.6282 -74.6127 104.2075 163.0902 -18.0897 45.6103 -135.5696 178.6853 -1.5441 -0.1648 179.6059 -178.6876 1.6772 0.1571 -179.4781 0.0366 179.8619 -179.7338 0.0915 -0.0212 -179.9604 179.6142 -0.325 0.1024 179.9139 -179.7227 0.0888 -0.11 -179.9213 179.829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1635999999998 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.652447 0.000000 3.600517 4.212471 0.000000 4.782955 2.830058 4.080579 0.000000 4.094191 5.793525 2.576706 6.495272 0.000000 4.755517 2.723332 4.591426 2.739053 6.344310 0.000000 2.765394 5.216158 3.673471 6.765605 2.300365 6.629937 0.000000 1.439798 2.326844 2.384527 3.798097 3.497412 3.758886 3.080321 0.000000 2.412363 1.450561 2.892888 2.377169 4.779713 3.053612 4.536682 1.542412 0.000000 2.360024 3.741345 1.425499 4.472494 2.380337 4.879242 2.498514 1.543406 2.568596 0.000000 3.827808 2.454356 2.786280 1.432408 5.110536 2.417527 5.509637 2.608679 1.545274 3.216763 0.000000 4.124210 6.600430 4.902611 8.214006 2.855338 7.880424 1.491756 4.504883 5.998671 3.897974 6.918183 0.000000 2.936200 4.897341 2.406173 5.938213 1.228037 5.910716 1.371205 2.574652 3.950543 1.545254 4.606161 2.497715 0.000000 4.806158 7.436178 5.957908 9.121392 4.111599 9.059777 2.475761 5.472351 6.855715 4.829383 7.927134 1.545037 3.631531 0.000000 4.418153 2.973628 3.314338 2.429805 5.247531 1.432184 5.882984 3.132021 2.583092 3.882274 1.536670 7.146910 4.950144 8.357956 0.000000 4.481027 6.784487 5.713774 8.700354 3.727147 7.894266 2.470687 4.935842 6.463362 4.740284 7.394156 1.531115 3.428337 2.534395 7.364349 0.000000 5.201403 7.761410 5.824361 9.091289 4.215805 9.450977 2.976755 5.741153 6.967993 4.797791 7.966407 2.530307 3.792587 1.504122 8.605710 3.877887 0.000000 6.232559 8.684272 6.109050 9.711742 4.300534 10.124396 3.793681 6.523362 7.741670 5.351932 8.542928 3.195591 4.257780 2.520519 9.137039 4.566708 1.403870 0.000000 5.007387 7.471122 5.928382 8.751995 4.893235 9.437018 3.459974 5.683021 6.688846 4.816874 7.787681 3.525364 4.224103 2.521221 8.642423 4.834460 1.402776 2.425877 0.000000 6.967115 9.275501 6.472872 9.992353 5.033568 10.736388 4.790981 7.168225 8.210103 5.864505 8.921881 4.468127 5.026944 3.804000 9.666033 5.905801 2.426181 1.396797 2.796721 0.000000 5.902177 8.156649 6.305861 9.067717 5.549574 10.095352 4.534257 6.417784 7.231382 5.384760 8.206409 4.710614 5.001049 3.805354 9.204001 6.116166 2.426221 2.796705 1.397974 2.419298 0.000000 6.825524 9.036251 6.569479 9.687795 5.614648 10.725916 5.106628 7.123963 7.977312 5.882913 8.765466 5.098224 5.361876 4.308964 9.700801 6.572926 2.804846 2.424317 2.424347 1.399012 1.397873 0.000000 2.075035 2.591993 2.735436 4.154220 3.485867 3.339737 3.313531 1.113460 2.206754 2.214267 2.882266 4.551357 2.792154 5.730211 2.813926 4.683292 6.215027 6.946311 6.366827 7.724148 7.211573 7.848338 0.000000 2.674047 2.083834 3.266419 2.585678 5.197531 4.006060 4.781237 2.208933 1.114729 2.827570 2.188942 6.271973 4.286172 6.914309 3.533290 6.917414 6.834635 7.632433 6.344690 7.953887 6.734157 7.540454 3.137970 0.000000 2.626774 4.063865 2.046039 4.622439 3.072905 5.556366 2.862898 2.210582 2.827333 1.116348 3.596547 4.251639 2.202550 4.856905 4.591606 5.302308 4.537562 5.122568 4.268093 5.429822 4.637434 5.210562 3.144642 2.627918 0.000000 4.233257 3.421657 2.185330 2.033623 4.728047 3.392048 5.447751 2.947350 2.196797 2.980051 1.120628 6.826274 4.377457 7.808143 2.213030 7.490364 7.671789 8.093646 7.505845 8.341921 7.777280 8.192750 3.349662 2.518832 3.238886 0.000000 4.862763 7.188154 4.823470 8.494955 2.418066 8.187531 2.127391 4.956116 6.431558 4.094764 7.144968 1.127228 2.567583 2.197710 7.308462 2.183309 2.760227 2.895725 3.941192 4.123494 4.914000 4.991845 4.949072 6.735753 4.495840 6.909879 0.000000 4.506424 7.150246 6.325522 9.078118 4.784608 9.004868 2.749525 5.432194 6.744733 5.050937 7.969607 2.192654 4.068809 1.108627 8.449760 2.779753 2.163402 3.428301 2.628955 4.579324 4.018425 4.817124 5.735657 6.755685 5.020517 7.977249 3.122449 0.000000 5.820313 8.437335 6.894672 10.164600 4.818850 9.966080 3.432184 6.472527 7.897351 5.837423 8.936428 2.174564 4.530459 1.110998 9.274951 2.730096 2.149843 2.755078 3.299386 4.092883 4.476791 4.796806 6.627177 8.002033 5.924126 8.814582 2.553559 1.757029 0.000000 2.091055 4.713669 4.026150 6.543575 3.205964 6.483971 1.024922 2.856531 4.209174 2.662348 5.406564 2.168613 2.089104 2.722793 5.899504 2.868884 3.254608 4.331409 3.389534 5.266291 4.527788 5.352294 3.245963 4.356510 2.847867 5.487383 3.040971 2.576145 3.747262 0.000000 4.107342 3.294390 2.935093 3.400610 4.425124 2.092670 5.172905 2.798235 2.840453 3.447869 2.209908 6.323429 4.233643 7.629685 1.103166 6.458221 7.978811 8.470435 8.172956 9.102338 8.829724 9.274653 2.186694 3.879358 4.354850 2.659018 6.433716 7.788175 8.483337 5.310064 0.000000 5.480613 3.997405 3.816103 2.744109 5.820265 2.002598 6.757072 4.142578 3.545839 4.667919 2.200382 7.976137 5.704929 9.227150 1.108044 8.225444 9.408798 9.824365 9.477831 10.281589 9.954723 10.346926 3.828074 4.373606 5.344337 2.534036 8.020441 9.396964 10.123705 6.865250 1.803834 0.000000 5.565669 7.871608 6.660240 9.774668 4.468106 8.909167 3.433747 6.021625 7.553372 5.750271 8.451633 2.182391 4.355031 2.800219 8.372983 1.096053 4.181916 4.695745 5.295144 6.085365 6.558915 6.896653 5.740987 8.000279 6.283251 8.513018 2.532341 3.144705 2.537672 3.871869 7.428757 9.196905 0.000000 4.459480 6.468311 5.350552 8.286651 3.432587 7.229241 2.729091 4.651434 6.171580 4.563044 6.940507 2.181052 3.306498 3.497236 6.710058 1.098629 4.700443 5.263490 5.640064 6.549245 6.856545 7.252531 4.177082 6.780768 5.322502 7.073388 2.518123 3.792990 3.747164 3.229291 5.734466 7.516519 1.764255 0.000000 4.165994 6.463147 6.094686 8.650988 4.452642 7.803785 2.761338 4.887742 6.345239 4.972572 7.432063 2.198911 3.892167 2.814804 7.445411 1.095537 4.230686 5.167974 4.951852 6.480050 6.310968 6.971692 4.668880 6.770659 5.473823 7.663680 3.118233 2.608335 3.091639 2.756448 6.615715 8.390828 1.767728 1.765397 0.000000 0.992806 2.159734 4.343169 4.702104 5.017844 4.518652 3.671692 2.001814 2.481082 3.236671 3.953240 4.940681 3.894010 5.568870 4.483285 5.095770 6.047907 7.146700 5.779643 7.890757 6.683706 7.688946 2.437108 2.768988 3.477566 4.576478 5.744381 5.129933 6.545596 2.918112 4.310053 5.581764 6.163901 5.041342 4.615774 0.000000 3.487376 0.987046 4.862985 2.532239 6.659310 2.909371 6.107457 3.206264 1.999853 4.503385 2.692572 7.517279 5.767785 8.282423 3.348202 7.743210 8.527743 9.457824 8.123309 9.965329 8.715103 9.624032 3.545659 2.284199 4.677304 3.678792 8.107767 7.958312 9.305705 5.565376 3.921088 4.228002 8.831569 7.451134 7.392132 2.926600 0.000000 4.237546 5.060323 1.011343 4.958100 1.983319 5.174401 3.683435 3.092893 3.823397 2.012259 3.634812 4.676723 2.314060 5.835449 3.858123 5.481299 5.725325 5.821397 6.046984 6.224795 6.438360 6.524290 3.195049 4.262246 2.711950 3.014570 4.382941 6.358075 6.669372 4.267971 3.271411 4.227517 6.331329 5.050478 6.028204 5.040834 5.768374 0.000000 5.202889 2.893119 4.777512 0.994282 7.080347 2.200846 7.316556 4.261299 2.891217 5.145407 2.000241 8.736169 6.535487 9.706241 2.391673 9.071705 9.796479 10.460313 9.502987 10.820913 9.903848 10.558722 4.415286 3.290232 5.418484 2.813408 9.051280 9.620341 10.725840 7.068460 3.453729 2.627916 10.142995 8.586862 8.969449 4.976131 2.480275 5.595141 0.000000 6.682228 9.116562 6.369192 10.159803 4.233172 10.341678 4.029119 6.878610 8.193143 5.720278 8.909383 3.130611 4.435560 2.729185 9.338767 4.322034 2.165488 1.088163 3.414103 2.155360 3.884850 3.408290 7.143042 8.215471 5.682939 8.464641 2.547376 3.783350 2.647722 4.725958 8.575543 9.985285 4.261758 4.944846 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0.000000 4.815210 2.743707 4.347971 0.000000 4.247047 6.005129 2.607703 6.780716 0.000000 4.830150 2.925622 4.722191 2.752809 6.586206 0.000000 2.737175 5.175257 3.675422 6.824103 2.340568 6.583567 0.000000 1.479535 2.384989 2.442091 3.861993 3.631313 3.840979 3.014720 0.000000 2.434488 1.496077 2.960604 2.417330 4.894609 3.171190 4.488522 1.540630 0.000000 2.424544 3.794130 1.454653 4.629290 2.431716 4.959455 2.494039 1.541875 2.571844 0.000000 3.882375 2.477191 2.955111 1.484530 5.337341 2.478396 5.534919 2.657835 1.549091 3.307001 0.000000 4.070379 6.553442 4.911623 8.274828 2.896273 7.833790 1.480550 4.447564 5.948677 3.894415 6.955645 0.000000 2.998557 4.975329 2.425566 6.107974 1.281243 6.004461 1.357994 2.599913 3.974050 1.557183 4.725400 2.490598 0.000000 4.459939 7.071402 6.124513 9.078829 4.350319 8.751917 2.476737 5.260475 6.672041 4.909778 7.885825 1.554211 3.742222 0.000000 4.472550 3.102379 3.394641 2.459206 5.465887 1.479544 5.844809 3.171501 2.608452 3.918456 1.542114 7.130182 5.028096 8.194979 0.000000 4.732561 6.948278 5.424030 8.697582 3.357858 7.762498 2.494971 4.939596 6.478608 4.621886 7.330176 1.546313 3.222800 2.567190 7.176038 0.000000 4.641785 7.260892 6.309411 9.150042 4.800991 9.271101 3.009149 5.538144 6.774049 5.037000 8.062055 2.578440 4.115679 1.522452 8.638309 3.939495 0.000000 5.771645 8.352565 6.815420 9.992591 5.118223 10.287883 3.875973 6.488532 7.689341 5.703785 8.876037 3.293405 4.714474 2.555405 9.509250 4.664140 1.419380 0.000000 4.181662 6.658367 6.427098 8.646616 5.463424 8.997746 3.463670 5.306097 6.322740 5.043569 7.735294 3.556570 4.528167 2.559721 8.477413 4.895518 1.417924 2.437444 0.000000 6.397458 8.848646 7.379904 10.340136 5.997867 10.973738 4.879501 7.133081 8.146083 6.298365 9.341752 4.570698 5.563016 3.857599 10.159362 6.013119 2.462998 1.412245 2.819247 0.000000 5.007663 7.267735 7.023029 9.043426 6.297011 9.772584 4.559661 6.075820 6.868536 5.707010 8.263683 4.765913 5.407020 3.862184 9.199373 6.196388 2.463892 2.820702 1.413795 2.443393 0.000000 6.069806 8.357730 7.478974 9.894346 6.538803 10.737882 5.171233 6.951557 7.772230 6.302476 9.057939 5.185032 5.873512 4.373594 10.017879 6.675086 2.851336 2.450272 2.449409 1.414920 1.413319 0.000000 2.121727 2.689771 2.739287 4.162454 3.661217 3.367484 3.220610 1.109331 2.188449 2.185068 2.887996 4.485003 2.817362 5.431855 2.816267 4.616785 5.989904 6.988546 5.920241 7.794096 6.851450 7.736191 0.000000 2.699277 2.123020 3.244858 2.669071 5.188651 4.146482 4.719680 2.171460 1.109582 2.760899 2.168733 6.196766 4.235691 6.791841 3.535066 6.957122 6.642533 7.462898 6.054581 7.732743 6.381403 7.233204 3.096662 0.000000 2.611734 4.048746 2.118266 4.807565 3.047761 5.649863 2.850503 2.163344 2.811668 1.111191 3.695691 4.223624 2.170265 5.000230 4.637131 5.236617 4.786452 5.346482 4.611737 5.710963 5.028965 5.566702 3.087439 2.543084 0.000000 4.322369 3.419489 2.407839 2.110586 4.987175 3.412210 5.554099 3.011489 2.171458 3.119018 1.099826 6.953544 4.554540 7.972554 2.174829 7.424824 8.056705 8.712854 7.816743 9.110515 8.256346 8.896620 3.366209 2.432559 3.405039 0.000000 4.810028 7.246824 4.955742 8.703093 2.632266 8.432598 2.087251 5.002839 6.455214 4.126724 7.346300 1.106761 2.638010 2.187734 7.571164 2.167259 2.801869 3.013773 3.958854 4.243874 4.962933 5.083500 5.112564 6.616996 4.361714 7.180626 0.000000 4.091918 6.614714 6.357234 8.852428 4.881412 8.372599 2.731847 5.079268 6.445853 5.062563 7.736750 2.177636 4.085711 1.108504 7.995491 2.800356 2.171083 3.451321 2.665401 4.623560 4.070958 4.874818 5.182309 6.637771 5.216046 7.975227 3.092884 0.000000 5.524839 8.111004 7.010699 10.120728 4.983730 9.664829 3.410489 6.276838 7.723273 5.882228 8.891782 2.154542 4.589145 1.106567 9.112592 2.720919 2.170610 2.775513 3.362759 4.143504 4.560302 4.876282 6.354774 7.877893 6.017713 8.961216 2.520556 1.776278 0.000000 1.914544 4.505960 3.954981 6.439710 3.225207 6.268033 1.032504 2.641915 4.031040 2.580808 5.279627 2.196612 2.039380 2.642391 5.697161 3.127220 3.016601 4.127906 3.054721 5.011092 4.171041 5.033152 2.986438 4.223674 2.798657 5.453846 2.976164 2.537168 3.699395 0.000000 4.161646 3.451516 2.906593 3.427222 4.604834 2.154635 5.096517 2.813800 2.834821 3.416852 2.198875 6.281185 4.264068 7.439083 1.105089 6.207980 8.008428 8.862686 8.003909 9.622327 8.836900 9.613247 2.192838 3.826792 4.325134 2.602454 6.709375 7.284830 8.295384 5.077810 0.000000 5.520761 4.107051 3.856305 2.779719 6.016964 2.055616 6.711827 4.160911 3.542903 4.677019 2.179246 7.961471 5.766082 9.112498 1.101752 7.966034 9.550696 10.342294 9.441769 10.970490 10.124899 10.870677 3.819951 4.333241 5.369586 2.447420 8.309094 8.977478 10.004049 6.659295 1.790990 0.000000 5.779984 8.038680 6.410821 9.798527 4.147614 8.822626 3.451326 6.038520 7.578574 5.652539 8.422238 2.193303 4.188422 2.831934 8.240392 1.105447 4.230867 4.762442 5.360307 6.163944 6.639436 6.984393 5.717094 8.031314 6.211277 8.486020 2.506466 3.185574 2.528786 4.092574 7.248451 8.999798 0.000000 4.893939 6.863170 4.878383 8.334587 2.794670 7.304395 2.728528 4.764707 6.269681 4.348543 6.908809 2.185336 2.971737 3.521589 6.618180 1.102925 4.753676 5.367082 5.676740 6.657680 6.911928 7.341077 4.315237 6.831210 5.115376 6.935792 2.501367 3.800396 3.740210 3.498209 5.586956 7.306124 1.789076 0.000000 4.442500 6.533000 5.727308 8.509067 4.051075 7.368961 2.795752 4.797209 6.296763 4.832518 7.216010 2.198981 3.658407 2.819710 6.985805 1.105722 4.264227 5.234227 4.992456 6.560711 6.370712 7.051145 4.365023 6.861053 5.494557 7.473648 3.096217 2.598910 3.058323 3.092672 6.057050 7.846705 1.792554 1.795394 0.000000 0.995890 2.036389 4.396519 4.562208 5.190256 4.535249 3.684091 1.999291 2.405186 3.253702 3.881880 4.945584 3.964688 5.199350 4.465499 5.496402 5.376979 6.573426 4.748548 7.144950 5.509295 6.682194 2.491068 2.712889 3.405506 4.525628 5.750138 4.672652 6.245071 2.802914 4.335546 5.547585 6.532555 5.681428 5.054389 0.000000 3.529140 0.995306 4.929850 2.271590 6.819218 3.033858 6.089858 3.243000 2.002665 4.523950 2.579388 7.493974 5.823957 7.985778 3.352171 7.931923 8.079596 9.136528 7.387148 9.532435 7.867943 8.949785 3.598475 2.334002 4.655972 3.529806 8.151218 7.534779 9.041263 5.417295 3.964886 4.202810 9.024283 7.828590 7.528079 2.886252 0.000000 4.307316 5.253279 1.009095 5.310267 1.917747 5.452411 3.593337 3.161151 3.916723 1.965955 3.899073 4.602692 2.239181 5.950668 4.114093 5.034577 6.218271 6.590228 6.553441 7.233442 7.200958 7.521765 3.284437 4.212985 2.642923 3.322320 4.477083 6.317557 6.728739 4.122280 3.446444 4.475347 5.932840 4.378689 5.498755 5.095414 5.887673 0.000000 5.257500 2.936978 4.942100 0.998926 7.290521 2.140503 7.314426 4.314153 2.980281 5.246418 2.002342 8.726928 6.638499 9.550011 2.321811 8.997072 9.745254 10.659567 9.264813 11.089708 9.754026 10.665843 4.387008 3.463314 5.567283 2.794786 9.221341 9.247945 10.566709 6.917824 3.392467 2.547346 10.095860 8.603566 8.720850 4.905041 2.431309 5.856903 0.000000 6.395688 8.987966 7.052547 10.551249 5.034143 10.692668 4.140905 6.965914 8.257841 6.075354 9.343719 3.253386 4.886588 2.757421 9.855898 4.433059 2.180472 1.097678 3.434120 2.175180 3.918356 3.441932 7.348251 8.119332 5.851791 9.130092 2.716711 3.800381 2.633858 4.611852 9.120046 10.637868 4.326342 5.080454 5.162052 7.253205 9.813289 6.675042 11.192908 0.000000 3.565928 5.956539 6.372230 8.163835 5.646312 8.368104 3.430934 4.867398 5.838555 4.928347 7.318830 3.716580 4.564348 2.765943 8.006184 4.859400 2.179604 3.434612 1.097651 3.916859 2.175358 3.440264 5.426358 5.658356 4.606987 7.549409 4.375173 2.425176 3.656253 2.746939 7.576099 9.025213 5.433400 5.650766 4.717880 3.974994 6.693669 6.612707 8.705614 4.344718 0.000000 4.116293 2.177660 4.751274 2.939706 6.431598 0.997385 6.086964 3.363205 2.779459 4.687859 2.615729 7.335479 5.690614 8.122689 2.015252 7.305161 8.635107 9.727975 8.288875 10.419081 9.087748 10.128194 2.920254 3.780974 5.336601 3.662773 8.025097 7.659216 9.050841 5.651030 2.450707 2.878643 8.372835 6.974540 6.825177 3.702999 2.440923 5.513760 2.478562 10.187243 7.589539 0.000000 7.371921 9.789166 7.993164 11.125129 6.529929 11.835662 5.716926 8.001535 8.996769 7.036388 10.112706 5.325383 6.268729 4.730847 10.941591 6.719034 3.452505 2.176523 3.915169 1.095937 3.437799 2.180045 8.662364 8.551479 6.429999 9.790435 4.815027 5.584556 4.867810 5.960934 10.391616 11.696470 6.769800 7.299234 7.371119 8.151055 10.455404 7.763492 11.906647 2.500519 5.012780 11.329812 0.000000 5.111809 7.104955 7.397096 8.889581 7.011116 9.783452 5.224399 6.257612 6.840626 6.071046 8.274770 5.620066 6.019105 4.736461 9.307070 7.007439 3.452946 3.916597 2.177978 3.438428 1.095910 2.179215 7.102814 6.259191 5.319332 8.332564 5.911336 4.757200 5.489987 4.668544 9.064055 10.248571 7.525901 7.706452 7.066916 5.440855 7.600640 7.707554 9.602512 5.014254 2.500344 9.062733 4.346243 0.000000 6.859975 8.987849 8.153090 10.377752 7.393358 11.442516 6.153859 7.710304 8.386450 7.040887 9.640883 6.244060 6.751293 5.469300 10.705010 7.748695 3.947058 3.443710 3.443831 2.182304 2.181651 1.095722 8.567421 7.733949 6.199248 9.432373 6.089480 5.950703 5.952047 5.991961 10.374377 11.527413 8.060568 8.381283 8.134206 7.418950 9.494346 8.233956 11.195314 4.346576 4.345960 10.848744 2.513699 2.514279 0.000000 0.4759661 0.1268471 0.1158331 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= 254 255 255 255 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13499 LenP2D= 41763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.08D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1089.66636753492 -1089.69315557616 -0.026788041245 -1090.00175567513 -0.308600098965 -1089.92464902910 0.077106646026 -1090.10945397483 -0.184804945729 -1090.11991437402 -0.010460399192 -1090.12033035207 -0.000415978047 -1090.12042713655 -0.000096784481 -1090.12043110963 -0.000003973083 -1090.12068079983 -0.000249690196 -1090.12068163506 -0.000000835234 -1090.12068148060 0.000000154456 -1090.12068189522 -0.000000414612 -1090.12068190643 -0.000000011215 -1090.12068190687 -0.000000000437 -1090.12068190706 -0.000000000191 -1090.12068190704 0.000000000021 -1090.12068191 17 1.085788487153e+03 -6.369123043653e+03 2.284074808989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62756693e-01 -1.35512112e+00 1.01534303e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005614681 -0.025140107 0.012668624 0.017866388 -0.016722742 0.012329432 -0.000167687 0.029404499 -0.009236514 0.022955757 -0.011367581 -0.021770309 -0.021846859 0.064237641 0.006206658 0.029677860 -0.009503317 0.011702502 -0.011610480 0.007582876 0.004187402 -0.006886036 -0.003903735 -0.007834706 -0.015632515 0.017070788 0.000444379 0.003298336 -0.001946343 -0.002952692 -0.024156952 0.010034083 -0.008320671 0.002730135 0.004339914 -0.002410124 0.015380590 -0.063211398 -0.000502259 -0.004280914 -0.001620252 0.007903705 -0.009737912 0.011545150 -0.003858081 0.003122216 0.007620933 0.004687032 0.003643310 -0.004567827 0.008711336 -0.000382897 0.002764688 0.001497669 0.001393418 -0.001806518 -0.000640005 -0.006866363 0.008626886 -0.001729937 0.001808971 -0.008148134 -0.007938209 -0.005239895 -0.000087110 -0.008471836 -0.001184117 0.004039975 -0.006316501 -0.003111494 0.006409505 0.001936637 0.003006525 -0.004242788 0.009534326 0.007318895 -0.004904194 0.013225412 0.007936507 -0.012123373 -0.000241702 0.002739952 0.000974271 -0.001712000 0.002301234 0.002839521 -0.000474562 0.005354100 0.002250285 -0.004551762 -0.004740038 0.002945775 -0.001887214 -0.007091481 -0.002046574 -0.000795672 -0.005250886 0.000624827 0.004243554 0.002455551 0.003113087 -0.001234988 0.001987118 -0.007148113 -0.000701406 0.000709075 0.002529499 -0.001898873 0.001939282 -0.001189152 -0.002342215 -0.000390946 -0.011349686 0.000784355 0.000259173 0.002385966 0.002874317 -0.000947114 0.003946843 0.004455988 0.003994612 -0.004423059 0.002216051 -0.001148874 0.000706317 -0.002573902 -0.003256546 0.003226179 -0.001055711 0.000534124 -0.003599329 -0.003543791 -0.002868441 -0.000168176 -0.004613736 0.064237641 0.011393010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.14193841377 -1090.14195867583 -0.000020262057 -1090.14195867000 0.000000005829 -1090.14195875878 -0.000000088778 -1090.14195876796 -0.000000009177 -1090.14195877097 -0.000000003017 -1090.14195877110 -0.000000000124 -1090.14195877108 0.000000000017 -1090.14195877 8 1.084929896605e+03 -6.328912660619e+03 2.264188831863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.796216 -18.783499 -18.770622 -18.768748 -18.760706 -18.748393 -14.027587 -10.006332 -9.978048 -9.974168 -9.970528 -9.960105 -9.953089 -9.950633 -9.920014 -9.913074 -9.909904 -9.909822 -9.908734 -9.908672 -9.908038 -9.890924 -0.976084 -0.966523 -0.950258 -0.935343 -0.923730 -0.919504 -0.854370 -0.781610 -0.735343 -0.725207 -0.689474 -0.677406 -0.675864 -0.636048 -0.622271 -0.590419 -0.563002 -0.551718 -0.543281 -0.530631 -0.527499 -0.497597 -0.495158 -0.465585 -0.462598 -0.461936 -0.445508 -0.441532 -0.432641 -0.422043 -0.415388 -0.406958 -0.403814 -0.391147 -0.390413 -0.382298 -0.380521 -0.376331 -0.364560 -0.357732 -0.352970 -0.346473 -0.339319 -0.336341 -0.327788 -0.320404 -0.317011 -0.307497 -0.302757 -0.299219 -0.296914 -0.289209 -0.285571 -0.256337 -0.251648 -0.238730 -0.234218 -0.229438 -0.228290 -0.226642 -0.222547 -0.216252 -0.043452 -0.040147 -0.031713 -0.005965 0.033564 0.057522 0.067083 0.072533 0.082588 0.085858 0.087915 0.092168 0.098732 0.106760 0.110866 0.114450 0.116192 0.121124 0.123300 0.126219 0.129768 0.132389 0.136000 0.144214 0.147631 0.152680 0.157378 0.158722 0.164504 0.167418 0.174929 0.175923 0.183880 0.189727 0.196869 0.206192 0.208564 0.218916 0.219695 0.220868 0.233829 0.242878 0.247054 0.251742 0.267332 0.274087 0.274394 0.279845 0.291898 0.297951 0.316592 0.318699 0.321171 0.326394 0.332060 0.338158 0.339958 0.342570 0.351783 0.357769 0.364648 0.369486 0.374853 0.377856 0.383788 0.388753 0.395121 0.401049 0.403324 0.406573 0.416869 0.423417 0.424718 0.429791 0.434708 0.442680 0.458440 0.469257 0.474868 0.483580 0.486145 0.495480 0.513338 0.547668 0.554084 0.562956 0.567475 0.578299 0.602828 0.612194 0.618401 0.626618 0.628620 0.639185 0.643700 0.651101 0.660031 0.675071 0.695775 0.718589 0.728580 0.737951 0.756328 0.762845 0.770567 0.797450 0.814960 0.825159 0.831315 0.844499 0.847600 0.856889 0.869189 0.886877 0.901165 0.907421 0.912033 0.917965 0.930491 0.937298 0.940920 0.948875 0.965235 0.978071 0.986042 1.001558 1.009028 1.027464 1.047336 1.050542 1.062264 1.065156 1.079286 1.092172 1.099260 1.117696 1.123213 1.127715 1.138026 1.145593 1.163543 1.167540 1.176392 1.229214 1.239327 1.254992 1.265269 1.316223 1.352339 1.378091 1.390283 1.417026 1.484446 1.526477 1.618322 1.662477 1.688194 1.718774 1.753599 1.766169 22.318236 22.388108 22.460741 22.509151 22.539071 22.551504 22.565322 22.584333 22.619182 22.629590 22.635755 22.644039 22.671837 22.675487 22.774613 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|24 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13229 0.85956 0.93352 0.93290 1.14976 0.96741 1.33518 0.43330 0.24678 0.53488 1.13232 0.85953 0.93602 0.93737 1.17790 1.10868 1.15413 0.41422 0.39197 0.40549 1.13232 0.85949 0.93947 0.92396 1.21565 0.96551 1.26519 0.47262 0.23852 0.47607 1.13236 0.85946 0.94235 0.92791 1.01849 1.27763 1.13502 0.25863 0.50915 0.42330 1.13251 0.85922 0.96813 0.87262 1.14212 1.04824 1.18720 0.42689 0.24625 0.42986 1.13237 0.85948 0.94527 0.91341 1.12067 1.00500 1.30599 0.41688 0.23702 0.52189 1.15916 0.83106 0.82590 0.72981 1.06471 1.00312 1.04723 0.30330 0.14098 0.26504 1.17446 0.81400 0.74619 0.55054 0.86805 0.75227 0.92326 0.07199 -0.00041 0.15648 1.17449 0.81396 0.74564 0.58052 0.86297 0.74881 0.92241 0.05666 0.06525 0.14050 1.17438 0.81398 0.73777 0.59633 0.86853 0.77805 0.92240 0.09924 0.02002 0.17836 1.17444 0.81408 0.74632 0.54406 0.83714 0.90641 0.80497 0.04332 0.17083 0.07650 1.17439 0.81414 0.73536 0.54762 0.84293 0.92175 0.81364 0.06965 0.07982 0.01079 1.17451 0.81407 0.78757 0.26134 0.80905 0.84846 0.83520 0.14172 0.05896 0.10687 1.17425 0.81411 0.71928 0.71709 0.90115 0.88326 0.89635 0.20635 0.15763 0.15920 1.17441 0.81422 0.74355 0.63100 0.84675 0.82638 0.91571 0.16729 0.10401 0.18742 1.17424 0.81430 0.72549 0.69580 0.91008 0.93150 0.86867 0.20472 0.23246 0.14102 1.17441 0.81398 0.75639 0.38792 0.86476 0.84656 0.86389 -0.09973 -0.05008 -0.08886 1.17439 0.81405 0.75137 0.55463 0.87031 0.85218 0.88998 0.11147 0.22153 0.16220 1.17440 0.81404 0.75250 0.55341 0.87978 0.85013 0.87951 0.22513 0.18810 0.10208 1.17442 0.81414 0.75598 0.52208 0.88238 0.84502 0.87487 0.17997 0.13696 0.04193 1.17442 0.81414 0.75585 0.52010 0.86568 0.85174 0.88502 0.06061 0.18009 0.12350 1.17442 0.81418 0.75503 0.53492 0.87091 0.83923 0.89243 0.10425 0.10124 0.15492 0.51534 0.25281 0.51394 0.23512 0.50971 0.25164 0.51119 0.21244 0.51380 0.23302 0.51251 0.27342 0.51100 0.26997 0.47154 0.14462 0.51371 0.26315 0.51525 0.24150 0.50984 0.27820 0.50842 0.23276 0.50980 0.28270 0.46504 0.14560 0.47016 0.15941 0.45740 0.16107 0.47297 0.16206 0.51617 0.25327 0.51630 0.25809 0.47539 0.17119 0.51605 0.25808 0.51618 0.25824 0.51580 0.25493 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 O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.525588 -0.517644 -0.488802 -0.484300 -0.313038 -0.457994 -0.370321 -0.056813 -0.111216 -0.189055 -0.118060 -0.010108 0.162248 -0.628670 -0.410738 -0.698279 0.530750 -0.402090 -0.419085 -0.227758 -0.231127 -0.241529 0.231849 0.250936 0.238655 0.276368 0.253184 0.214067 0.219031 0.383845 0.223139 0.243252 0.211965 0.258826 0.207493 0.389368 0.370426 0.381530 0.364963 0.230560 0.225613 0.353424 0.225874 0.225580 0.229269 0.00000 -5.70016179e-01 -1.29077215e+00 4.51954344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4488 -3.2808 1.1488 3.7660 -136.5295 -133.7276 -130.6226 -6.3218 1.7180 3.5632 -2.9030 -0.1010 3.0040 -6.3218 1.7180 3.5632 -146.9334 68.5873 90.6935 25.4478 32.9678 2.7848 -56.0670 9.6306 -4.8246 -0.7806 -9016.9465 -1643.1502 -2282.3399 -1050.0741 965.1599 -798.4506 -42.4819 1057.6435 -9.2849 -1675.9346 -1794.0045 -617.0476 105.3794 321.5233 -284.9306 0 -1090.1419588 8.727E-9 1.376E-5 -2.1582838,-0.0750924,2.2333762,-4.7000762,1.2772934,2.6491438 C01 [X(C15H23N1O6)] -0.5700162 -1.2907722 0.4519543 @ -0.000009644 -0.000013592 0.000008579 -0.000011599 0.000019097 0.000001562 0.000007070 -0.000036510 -0.000042458 0.000000877 -0.000020121 -0.000002485 -0.000016236 0.000049764 0.000003299 -0.000001015 0.000000057 0.000003479 0.000002361 0.000048483 0.000008268 0.000015369 0.000025364 0.000011573 0.000010065 -0.000032617 -0.000001872 -0.000000973 0.000028401 -0.000016404 -0.000013525 0.000007892 0.000016348 0.000014370 0.000005370 -0.000011474 0.000012211 -0.000085024 -0.000004369 -0.000008878 -0.000012527 -0.000000298 -0.000002610 -0.000003159 -0.000008768 0.000002822 0.000013938 0.000007487 -0.000007493 0.000010436 0.000003516 0.000001820 -0.000003961 -0.000002247 0.000000355 -0.000006089 0.000002853 0.000004353 -0.000008780 -0.000004377 0.000002494 -0.000005430 0.000003794 0.000001460 -0.000007056 0.000002753 -0.000001110 -0.000000730 0.000000801 0.000002798 -0.000004210 0.000003956 0.000011658 -0.000002702 -0.000005867 0.000004281 0.000000927 -0.000002966 -0.000009364 0.000005645 -0.000002455 0.000000736 0.000009599 0.000001357 -0.000002123 0.000005511 -0.000001327 -0.000001682 -0.000006686 -0.000004935 0.000000604 0.000001133 0.000000358 0.000000180 0.000002061 0.000005063 -0.000005969 0.000006080 -0.000008524 -0.000007238 0.000003277 -0.000003621 -0.000007122 0.000010514 -0.000002954 0.000003566 -0.000008491 0.000004266 0.000001953 -0.000002051 0.000005418 -0.000019998 0.000017842 0.000020998 0.000017388 0.000002408 0.000002291 -0.000002948 -0.000001581 -0.000009215 -0.000000461 -0.000000693 0.000003289 0.000000723 0.000012385 0.000011655 0.000002090 -0.000007316 -0.000004827 0.000003917 -0.000006632 0.000006901 0.000004466 -0.000010225 0.000001580 290.1635999999998 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228047 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H23NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24099.inp" -scrdir="/scratch/" chk=000228047-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 000228047 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000077 0.099004 0.025810 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.6519888057 266 620 266 84 84 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 45 45 45 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 0 290.1635999999998 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639706 0.000000 3.709351 4.352798 0.000000 4.815211 2.743708 4.347971 0.000000 4.247047 6.005129 2.607703 6.780716 0.000000 4.830150 2.925623 4.722190 2.752808 6.586206 0.000000 2.737175 5.175257 3.675422 6.824103 2.340568 6.583567 0.000000 1.479535 2.384989 2.442090 3.861993 3.631312 3.840979 3.014720 0.000000 2.434488 1.496078 2.960603 2.417330 4.894608 3.171190 4.488522 1.540630 0.000000 2.424544 3.794130 1.454654 4.629290 2.431716 4.959455 2.494039 1.541875 2.571844 0.000000 3.882375 2.477192 2.955110 1.484531 5.337341 2.478396 5.534919 2.657835 1.549091 3.307001 0.000000 4.070379 6.553442 4.911623 8.274829 2.896273 7.833790 1.480550 4.447564 5.948677 3.894416 6.955645 0.000000 2.998557 4.975329 2.425566 6.107974 1.281242 6.004461 1.357994 2.599913 3.974050 1.557184 4.725400 2.490598 0.000000 4.459940 7.071402 6.124513 9.078829 4.350320 8.751917 2.476737 5.260475 6.672040 4.909777 7.885825 1.554211 3.742222 0.000000 4.472550 3.102380 3.394640 2.459206 5.465887 1.479544 5.844809 3.171501 2.608452 3.918456 1.542115 7.130183 5.028096 8.194980 0.000000 4.732561 6.948278 5.424030 8.697582 3.357858 7.762498 2.494971 4.939595 6.478607 4.621886 7.330176 1.546313 3.222800 2.567190 7.176038 0.000000 4.641785 7.260892 6.309411 9.150042 4.800992 9.271102 3.009149 5.538144 6.774048 5.037000 8.062055 2.578440 4.115679 1.522453 8.638309 3.939495 0.000000 5.771646 8.352565 6.815420 9.992591 5.118224 10.287883 3.875974 6.488532 7.689341 5.703785 8.876037 3.293405 4.714475 2.555405 9.509251 4.664140 1.419380 0.000000 4.181662 6.658367 6.427099 8.646616 5.463425 8.997746 3.463670 5.306097 6.322740 5.043569 7.735294 3.556569 4.528167 2.559720 8.477414 4.895517 1.417924 2.437443 0.000000 6.397458 8.848645 7.379904 10.340136 5.997867 10.973738 4.879501 7.133081 8.146083 6.298364 9.341752 4.570697 5.563016 3.857598 10.159362 6.013118 2.462997 1.412244 2.819247 0.000000 5.007663 7.267735 7.023029 9.043426 6.297011 9.772583 4.559661 6.075820 6.868536 5.707009 8.263683 4.765913 5.407020 3.862184 9.199373 6.196388 2.463892 2.820702 1.413796 2.443393 0.000000 6.069806 8.357729 7.478974 9.894346 6.538802 10.737881 5.171233 6.951556 7.772229 6.302475 9.057939 5.185031 5.873511 4.373593 10.017879 6.675085 2.851335 2.450272 2.449409 1.414920 1.413319 0.000000 2.121727 2.689771 2.739287 4.162454 3.661217 3.367483 3.220610 1.109330 2.188448 2.185068 2.887996 4.485004 2.817363 5.431855 2.816267 4.616785 5.989905 6.988547 5.920242 7.794095 6.851449 7.736190 0.000000 2.699278 2.123021 3.244858 2.669071 5.188650 4.146482 4.719680 2.171460 1.109582 2.760899 2.168733 6.196766 4.235691 6.791841 3.535066 6.957123 6.642533 7.462898 6.054582 7.732743 6.381403 7.233204 3.096662 0.000000 2.611734 4.048746 2.118267 4.807566 3.047761 5.649863 2.850503 2.163344 2.811668 1.111191 3.695691 4.223624 2.170266 5.000230 4.637131 5.236617 4.786451 5.346482 4.611737 5.710962 5.028964 5.566701 3.087439 2.543084 0.000000 4.322369 3.419489 2.407839 2.110585 4.987175 3.412209 5.554099 3.011489 2.171458 3.119018 1.099825 6.953545 4.554541 7.972554 2.174828 7.424824 8.056705 8.712854 7.816743 9.110515 8.256346 8.896620 3.366209 2.432559 3.405040 0.000000 4.810028 7.246824 4.955743 8.703093 2.632268 8.432599 2.087251 5.002840 6.455214 4.126724 7.346300 1.106760 2.638011 2.187734 7.571165 2.167259 2.801869 3.013773 3.958853 4.243873 4.962933 5.083499 5.112564 6.616996 4.361715 7.180627 0.000000 4.091918 6.614713 6.357233 8.852428 4.881412 8.372599 2.731847 5.079268 6.445853 5.062563 7.736750 2.177635 4.085711 1.108504 7.995491 2.800356 2.171083 3.451321 2.665401 4.623560 4.070959 4.874818 5.182309 6.637772 5.216046 7.975227 3.092883 0.000000 5.524839 8.111003 7.010698 10.120728 4.983730 9.664828 3.410488 6.276838 7.723272 5.882228 8.891781 2.154541 4.589144 1.106567 9.112592 2.720919 2.170610 2.775513 3.362759 4.143504 4.560302 4.876282 6.354774 7.877893 6.017712 8.961216 2.520555 1.776277 0.000000 1.914544 4.505960 3.954981 6.439711 3.225207 6.268033 1.032504 2.641915 4.031040 2.580807 5.279627 2.196612 2.039381 2.642391 5.697162 3.127219 3.016601 4.127906 3.054721 5.011092 4.171041 5.033152 2.986438 4.223675 2.798657 5.453847 2.976164 2.537167 3.699394 0.000000 4.161646 3.451517 2.906592 3.427222 4.604834 2.154635 5.096516 2.813800 2.834820 3.416852 2.198875 6.281185 4.264068 7.439083 1.105089 6.207980 8.008428 8.862686 8.003909 9.622326 8.836900 9.613246 2.192837 3.826792 4.325135 2.602454 6.709375 7.284829 8.295384 5.077810 0.000000 5.520761 4.107051 3.856304 2.779720 6.016964 2.055615 6.711827 4.160911 3.542903 4.677020 2.179247 7.961471 5.766082 9.112498 1.101752 7.966034 9.550696 10.342294 9.441770 10.970490 10.124899 10.870677 3.819951 4.333242 5.369587 2.447420 8.309094 8.977478 10.004049 6.659296 1.790991 0.000000 5.779983 8.038680 6.410820 9.798527 4.147614 8.822626 3.451326 6.038520 7.578574 5.652539 8.422238 2.193303 4.188422 2.831933 8.240392 1.105447 4.230867 4.762442 5.360306 6.163943 6.639436 6.984392 5.717094 8.031314 6.211276 8.486020 2.506465 3.185573 2.528785 4.092573 7.248451 8.999798 0.000000 4.893939 6.863170 4.878383 8.334588 2.794670 7.304395 2.728528 4.764707 6.269681 4.348543 6.908809 2.185336 2.971738 3.521589 6.618181 1.102925 4.753677 5.367083 5.676740 6.657680 6.911928 7.341076 4.315237 6.831210 5.115377 6.935793 2.501367 3.800395 3.740209 3.498209 5.586956 7.306124 1.789076 0.000000 4.442500 6.532999 5.727308 8.509067 4.051075 7.368961 2.795753 4.797210 6.296762 4.832519 7.216010 2.198981 3.658408 2.819710 6.985805 1.105722 4.264227 5.234227 4.992456 6.560711 6.370713 7.051144 4.365023 6.861053 5.494557 7.473649 3.096218 2.598910 3.058323 3.092672 6.057049 7.846705 1.792554 1.795393 0.000000 0.995890 2.036389 4.396519 4.562208 5.190256 4.535249 3.684091 1.999292 2.405186 3.253701 3.881880 4.945584 3.964689 5.199350 4.465499 5.496402 5.376979 6.573426 4.748548 7.144949 5.509295 6.682193 2.491068 2.712889 3.405506 4.525628 5.750138 4.672652 6.245071 2.802914 4.335546 5.547585 6.532555 5.681428 5.054389 0.000000 3.529140 0.995307 4.929850 2.271590 6.819218 3.033857 6.089859 3.243001 2.002666 4.523951 2.579389 7.493974 5.823957 7.985778 3.352172 7.931923 8.079596 9.136528 7.387149 9.532435 7.867943 8.949785 3.598475 2.334003 4.655973 3.529806 8.151219 7.534779 9.041263 5.417295 3.964886 4.202810 9.024283 7.828591 7.528079 2.886253 0.000000 4.307316 5.253279 1.009095 5.310267 1.917746 5.452411 3.593336 3.161150 3.916722 1.965955 3.899073 4.602692 2.239180 5.950667 4.114093 5.034577 6.218270 6.590227 6.553441 7.233441 7.200957 7.521764 3.284436 4.212985 2.642923 3.322321 4.477084 6.317556 6.728739 4.122279 3.446444 4.475347 5.932839 4.378689 5.498756 5.095414 5.887673 0.000000 5.257500 2.936979 4.942100 0.998926 7.290521 2.140504 7.314426 4.314154 2.980281 5.246418 2.002343 8.726929 6.638499 9.550011 2.321812 8.997072 9.745255 10.659568 9.264814 11.089708 9.754026 10.665842 4.387009 3.463314 5.567284 2.794786 9.221342 9.247945 10.566709 6.917825 3.392468 2.547347 10.095860 8.603567 8.720851 4.905041 2.431309 5.856904 0.000000 6.395688 8.987966 7.052547 10.551249 5.034143 10.692668 4.140905 6.965913 8.257841 6.075354 9.343719 3.253385 4.886588 2.757420 9.855898 4.433059 2.180471 1.097679 3.434120 2.175180 3.918356 3.441932 7.348251 8.119332 5.851790 9.130092 2.716711 3.800381 2.633858 4.611851 9.120045 10.637868 4.326340 5.080453 5.162051 7.253205 9.813290 6.675042 11.192908 0.000000 3.565928 5.956538 6.372230 8.163835 5.646312 8.368103 3.430933 4.867398 5.838555 4.928346 7.318829 3.716580 4.564348 2.765943 8.006184 4.859400 2.179605 3.434613 1.097651 3.916859 2.175358 3.440264 5.426358 5.658356 4.606986 7.549409 4.375173 2.425176 3.656253 2.746938 7.576099 9.025213 5.433400 5.650766 4.717880 3.974994 6.693669 6.612706 8.705614 4.344718 0.000000 4.116293 2.177660 4.751274 2.939706 6.431598 0.997385 6.086964 3.363206 2.779459 4.687860 2.615730 7.335480 5.690614 8.122689 2.015252 7.305161 8.635107 9.727975 8.288875 10.419080 9.087748 10.128194 2.920255 3.780974 5.336602 3.662773 8.025097 7.659216 9.050840 5.651030 2.450707 2.878643 8.372835 6.974541 6.825177 3.702999 2.440922 5.513760 2.478563 10.187243 7.589539 0.000000 7.371922 9.789166 7.993165 11.125129 6.529930 11.835662 5.716927 8.001535 8.996769 7.036388 10.112706 5.325383 6.268730 4.730847 10.941592 6.719034 3.452505 2.176522 3.915169 1.095937 3.437799 2.180045 8.662364 8.551480 6.429999 9.790436 4.815028 5.584557 4.867810 5.960934 10.391616 11.696471 6.769800 7.299235 7.371119 8.151055 10.455404 7.763492 11.906648 2.500521 5.012780 11.329813 0.000000 5.111810 7.104955 7.397096 8.889581 7.011116 9.783452 5.224399 6.257612 6.840626 6.071045 8.274769 5.620066 6.019105 4.736461 9.307070 7.007439 3.452946 3.916597 2.177979 3.438428 1.095910 2.179215 7.102814 6.259190 5.319331 8.332563 5.911336 4.757201 5.489987 4.668544 9.064055 10.248571 7.525900 7.706452 7.066916 5.440855 7.600640 7.707553 9.602512 5.014254 2.500344 9.062732 4.346243 0.000000 6.859975 8.987848 8.153091 10.377752 7.393359 11.442516 6.153858 7.710303 8.386449 7.040887 9.640882 6.244060 6.751293 5.469299 10.705010 7.748695 3.947057 3.443710 3.443830 2.182304 2.181650 1.095723 8.567420 7.733949 6.199248 9.432373 6.089480 5.950703 5.952046 5.991960 10.374377 11.527413 8.060568 8.381283 8.134206 7.418949 9.494346 8.233955 11.195314 4.346577 4.345960 10.848744 2.513699 2.514278 0.000000 C15H23NO6 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 0 290.1635999999998 AuxInfo=1/0/N:16,22,20,21,18,19,14,15,12,17,11,9,8,10,13,7,6,4,2,1,3,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,15.3,22.1/rA:45OOOOO1ONCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s7;s5s7s10;s12;s6s11;s12;s14;s17;s17;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s14;s7;s15;s15;s16;s16;s16;s1;s2;s3;s4;s18;s19;s6;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4759662 0.1268471 0.1158332 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= 15931 NPrTT= 80731 LenC2= 13499 LenP2D= 41763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.08D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1089.71529234023 -1089.69252926720 0.022763073031 -1089.99356935001 -0.301040082814 -1089.77879525423 0.214774095778 -1090.10984619480 -0.331050940574 -1090.14029869109 -0.030452496287 -1090.14166496704 -0.001366275948 -1090.14185086132 -0.000185894284 -1090.14185593195 -0.000005070631 -1090.14187681122 -0.000020879268 -1090.14187698609 -0.000000174868 -1090.14187747661 -0.000000490522 -1090.14187770929 -0.000000232676 -1090.14187773007 -0.000000020781 -1090.14187773170 -0.000000001628 -1090.14187773199 -0.000000000291 -1090.14187773205 -0.000000000065 -1090.14187773 17 1.084930310466e+03 -6.328913148641e+03 2.264188971637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063494. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 2.74D+02 8.46D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 7.80D+01 1.56D+00. 135 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.08D-01 4.40D-02. 135 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.93D-05 5.54D-04. 82 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 8.10D-09 8.98D-06. 5 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.04D-12 1.39D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 6.06D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.593 1.948 192.526 13.537 0.165 159.366 287.861 11.232 348.239 37.352 19.869 306.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4542.300S Sun Jan 7 05:35:52 2018 -18.79621 -18.78349 -18.77063 -18.76877 -18.76071 -18.74839 -14.02759 -10.00632 -9.97804 -9.97416 -9.97053 -9.96011 -9.95309 -9.95063 -9.91999 -9.91307 -9.90990 -9.90982 -9.90873 -9.90866 -9.90802 -9.89092 -0.97608 -0.96652 -0.95026 -0.93535 -0.92373 -0.91952 -0.85437 -0.78160 -0.73534 -0.72520 -0.68947 -0.67740 -0.67586 -0.63605 -0.62227 -0.59042 -0.56300 -0.55171 -0.54328 -0.53063 -0.52750 -0.49759 -0.49516 -0.46558 -0.46260 -0.46193 -0.44550 -0.44153 -0.43265 -0.42204 -0.41538 -0.40695 -0.40382 -0.39115 -0.39041 -0.38230 -0.38052 -0.37633 -0.36456 -0.35773 -0.35297 -0.34647 -0.33932 -0.33634 -0.32779 -0.32040 -0.31701 -0.30749 -0.30276 -0.29922 -0.29691 -0.28922 -0.28557 -0.25634 -0.25165 -0.23874 -0.23422 -0.22944 -0.22830 -0.22664 -0.22254 -0.21625 -0.04344 -0.04014 -0.03170 -0.00597 0.03356 0.05751 0.06708 0.07253 0.08260 0.08586 0.08793 0.09217 0.09873 0.10678 0.11087 0.11445 0.11617 0.12113 0.12330 0.12622 0.12977 0.13239 0.13601 0.14422 0.14764 0.15267 0.15738 0.15872 0.16451 0.16742 0.17492 0.17593 0.18387 0.18972 0.19688 0.20618 0.20858 0.21891 0.21969 0.22086 0.23384 0.24288 0.24718 0.25175 0.26734 0.27412 0.27439 0.27985 0.29190 0.29795 0.31660 0.31871 0.32115 0.32642 0.33205 0.33817 0.34000 0.34258 0.35181 0.35778 0.36465 0.36948 0.37486 0.37787 0.38381 0.38877 0.39513 0.40106 0.40334 0.40658 0.41688 0.42340 0.42473 0.42984 0.43471 0.44268 0.45845 0.46929 0.47489 0.48362 0.48620 0.49549 0.51338 0.54770 0.55410 0.56298 0.56746 0.57835 0.60285 0.61220 0.61840 0.62663 0.62868 0.63919 0.64371 0.65111 0.66004 0.67507 0.69578 0.71861 0.72858 0.73796 0.75634 0.76288 0.77064 0.79746 0.81497 0.82517 0.83134 0.84451 0.84761 0.85688 0.86918 0.88689 0.90118 0.90742 0.91205 0.91797 0.93050 0.93729 0.94093 0.94887 0.96523 0.97808 0.98605 1.00158 1.00902 1.02746 1.04734 1.05054 1.06227 1.06515 1.07929 1.09216 1.09926 1.11771 1.12321 1.12771 1.13803 1.14560 1.16354 1.16755 1.17640 1.22921 1.23933 1.25499 1.26527 1.31626 1.35233 1.37811 1.39031 1.41706 1.48446 1.52648 1.61833 1.66252 1.68820 1.71880 1.75360 1.76617 22.31825 22.38812 22.46075 22.50916 22.53908 22.55151 22.56533 22.58434 22.61919 22.62959 22.63576 22.64405 22.67185 22.67550 22.77462 31.52061 41.46779 41.48832 41.50769 41.51345 41.53299 41.55843 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 O O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.525627 -0.517707 -0.488713 -0.484338 -0.313100 -0.458002 -0.370519 -0.056524 -0.110861 -0.189630 -0.118187 -0.009830 0.162582 -0.628658 -0.410721 -0.698483 0.530855 -0.402083 -0.419125 -0.227754 -0.231150 -0.241576 0.231756 0.250882 0.238744 0.276449 0.253118 0.214028 0.219029 0.383836 0.223124 0.243266 0.211999 0.258852 0.207535 0.389369 0.370406 0.381521 0.364959 0.230553 0.225570 0.353426 0.225864 0.225574 0.229289 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 O O O O O O N C C C C C C C C C C C C C C C -0.136259 -0.147301 -0.107192 -0.119379 -0.313100 -0.104576 0.013317 0.175232 0.140021 0.049114 0.158262 0.243288 0.162582 -0.195601 0.055670 -0.020097 0.530855 -0.171530 -0.193555 -0.001889 -0.005576 -0.012286 0.00000 8.83289728e-01 -4.84836467e-01 -1.08584563e+00 2.00593428e+02 1.94801639e+00 1.92525950e+02 1.35368456e+01 1.64565437e-01 1.59365716e+02 -11.1718 -4.4856 -0.0006 -0.0005 -0.0005 2.5289 13.4404 15.0070 26.3654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4584 15.0024 26.2634 33.4453 41.7055 70.1915 83.9377 86.5943 97.2849 112.7184 126.5907 144.6499 195.2243 215.1153 222.9711 235.2886 249.5112 272.7648 284.8144 301.2799 331.6182 337.1141 344.1406 370.4338 399.9709 402.4578 407.5106 434.2275 451.4230 455.7261 498.9684 508.5195 526.6766 534.5726 552.6489 591.4549 607.1282 617.8634 654.4727 702.0864 703.9350 724.8744 749.0126 751.2020 763.7460 808.9954 810.5290 848.2755 853.5203 873.3135 899.1959 914.7871 919.2287 931.9232 950.5816 962.1620 974.9825 984.4269 990.3505 994.6556 1013.7004 1027.0916 1039.7621 1041.3843 1050.6924 1072.0291 1094.9652 1100.7638 1101.1445 1144.9136 1160.6323 1172.5889 1180.3162 1188.1509 1206.8825 1212.7472 1216.3267 1234.9906 1242.2596 1267.1302 1286.2724 1286.4985 1292.3462 1301.8370 1316.8732 1320.7354 1325.8613 1333.9271 1346.6533 1352.7174 1366.6686 1383.1659 1385.3288 1389.8309 1395.2581 1417.1072 1440.6648 1459.6672 1469.5569 1478.3386 1481.8105 1484.4318 1541.1485 1594.1560 1615.1637 1618.0565 2959.5954 2979.6503 2980.4205 2983.1577 2997.9302 3012.3227 3021.0692 3043.0711 3079.5508 3092.8921 3097.5973 3099.5656 3112.8684 3113.9288 3131.6130 3144.1033 3162.8540 3269.1898 3376.5154 3431.4854 3460.4058 3480.2160 3504.6147 5.5928 5.4974 3.8261 6.2495 5.9464 5.0743 3.9247 6.2457 5.1185 4.6468 6.4283 5.3396 4.5835 2.7435 1.7200 2.4378 4.4342 2.8629 3.8681 4.4476 4.3052 2.3032 4.6597 4.0346 3.4118 2.8100 4.2828 1.3913 1.5068 2.3833 3.0063 2.7679 3.4266 2.2524 1.3964 4.1138 1.3249 6.2901 2.7214 1.2358 1.6778 1.3258 2.1688 3.4495 3.4561 3.3292 3.1950 1.9150 1.4083 3.5935 2.2173 1.8255 2.5401 2.3611 2.0423 4.8552 1.3947 4.6008 6.2540 1.3141 3.1501 2.1900 2.1586 2.2302 1.8088 2.6683 3.1260 2.0825 1.7078 2.1122 1.1628 1.0538 1.1757 1.1222 1.5184 1.2070 2.3891 1.1915 1.2721 1.9395 1.3521 1.3363 1.1786 1.2354 1.4467 1.2992 1.1719 1.3246 1.4227 1.2656 1.3760 4.2351 1.3758 1.2360 1.4915 1.7701 2.1476 1.0835 1.0896 1.0804 1.0504 2.3203 1.6752 6.0281 6.1423 6.8367 1.0813 1.0568 1.0839 1.0411 1.0867 1.0842 1.0627 1.1005 1.0998 1.0964 1.1001 1.0935 1.0882 1.0868 1.0901 1.0955 1.1014 1.0634 1.0808 1.0652 1.0657 1.0650 1.0645 0.0005 0.0007 0.0016 0.0041 0.0061 0.0147 0.0163 0.0276 0.0285 0.0348 0.0607 0.0658 0.1029 0.0748 0.0504 0.0795 0.1626 0.1255 0.1849 0.2379 0.2789 0.1542 0.3252 0.3262 0.3216 0.2682 0.4190 0.1546 0.1809 0.2916 0.4410 0.4217 0.5600 0.3792 0.2513 0.8479 0.2877 1.4148 0.6868 0.3589 0.4898 0.4104 0.7169 1.1469 1.1878 1.2838 1.2367 0.8119 0.6045 1.6148 1.0563 0.9001 1.2646 1.2082 1.0873 2.6482 0.7811 2.6270 3.6140 0.7660 1.9072 1.3612 1.3750 1.4250 1.1765 1.8067 2.2082 1.4867 1.2200 1.6313 0.9229 0.8537 0.9650 0.9334 1.3030 1.0459 2.0825 1.0707 1.1566 1.8347 1.3180 1.3031 1.1598 1.2336 1.4782 1.3353 1.2138 1.3886 1.5201 1.3644 1.5143 4.7737 1.5557 1.4067 1.7107 2.0944 2.6262 1.3601 1.3864 1.3912 1.3590 3.0124 2.3442 9.0259 9.4409 10.5460 5.5806 5.5279 5.6728 5.4585 5.7544 5.7964 5.7147 6.0042 6.1450 6.1797 6.2191 6.1899 6.2129 6.2091 6.2986 6.3808 6.4917 6.6963 7.2597 7.3903 7.5190 7.5998 7.7030 0.4871 0.0059 0.0550 0.2798 2.7053 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