Gaussian 09 GINC-KIMIK2073 CBGUSER 000216828 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.2370609999998 0 1 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12248.inp" -scrdir="/scratch/" chk=000216828.chk nprocshared=4 mem=3GB #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 000216828 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 13 3 5 6 12 16 17 8 9 12 10 20 21 11 22 23 14 24 25 15 26 27 13 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.0711 1.8329 1.913 1.6568 1.6568 1.2229 1.4605 1.4609 1.4896 1.4825 1.3938 1.5381 1.1186 1.1103 1.5398 1.1126 1.1139 1.525 1.1064 1.1098 1.5242 1.1083 1.1091 1.5101 1.1102 1.1118 1.0974 1.0967 1.0956 1.0963 1.0973 1.0964 1.5182 1.1081 1.1049 1.5181 1.1048 1.108 1.0957 1.0974 1.0996 1.0958 1.0996 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 4 4 7 1 1 1 12 12 28 10 10 10 30 30 31 11 11 11 33 33 34 5 5 5 18 18 36 6 6 6 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 3 3 3 3 3 3 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 2 5 6 5 6 6 16 17 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 7 13 13 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 99.2861 121.4091 98.2228 98.9761 116.9227 116.5925 100.9188 118.4423 118.4754 117.5003 118.9157 123.4907 110.9559 108.6521 109.3118 109.7538 111.0333 107.0249 111.439 109.9124 108.9789 110.5342 110.0238 105.7866 110.8436 110.5425 109.4319 110.1463 109.9709 105.7819 111.0417 109.8983 110.1755 110.1626 110.0724 105.3409 121.2356 120.6768 118.0872 101.3571 111.4297 111.7395 112.4557 112.6175 107.2906 111.6051 111.0063 112.0334 107.0339 107.5399 107.3703 111.943 110.968 111.9169 107.1331 107.5336 107.08 102.9631 109.7413 109.1691 111.8822 112.1352 110.6522 102.9064 109.5389 109.4403 112.1454 111.9512 110.5655 111.3947 111.4015 110.8323 108.3283 108.0065 106.6892 111.3814 110.8467 111.4273 107.9999 108.3272 106.6687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 4 4 4 7 7 7 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 39 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 13 13 13 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 5 6 12 28 29 16 16 16 17 17 17 18 36 37 19 38 39 10 20 21 10 20 21 11 22 23 11 22 23 4 13 4 13 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 179.439 50.8098 -51.6986 -178.1352 62.0388 -57.9774 159.4939 27.8921 -99.6451 -153.7958 -21.7984 105.9546 -176.5832 -57.3127 64.118 179.5263 -61.0227 60.3453 83.0432 -156.2092 -39.7393 -100.3462 20.4014 136.8713 95.3645 -141.7441 -26.2404 -81.0778 41.8135 157.3172 0.9435 -179.2846 177.3383 -2.8898 -178.3675 -55.9397 60.176 61.5385 -176.0337 -59.918 -56.5862 65.8416 -178.0427 -179.6437 -57.5026 58.1397 57.8216 179.9627 -64.395 -58.6473 63.4938 179.1361 -60.0331 -179.3457 60.6279 177.3089 57.9963 -62.0301 61.1059 -58.2067 -178.2331 -60.5031 179.8593 60.3065 177.5096 57.872 -61.6808 61.7733 -57.8643 -177.417 -3.1064 115.9878 -122.6404 177.1204 -63.7854 57.5864 177.6334 -61.2822 57.3481 59.8603 -179.0552 -60.425 -65.1479 55.9365 174.5668 -177.1242 -56.8464 61.7843 65.2496 -174.4727 -55.842 -59.705 60.5727 179.2034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 270 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= 75940 LenC2= 13356 LenP2D= 38794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.86D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00143 0.00196 0.00246 0.00270 0.00323 0.00397 0.00437 0.00447 0.00512 0.00698 0.00781 0.00908 0.00965 0.01317 0.01760 0.02586 0.03566 0.03606 0.03721 0.04091 0.04588 0.04793 0.04842 0.05250 0.05314 0.05372 0.05496 0.05526 0.05528 0.05562 0.05566 0.05590 0.05665 0.05676 0.05713 0.05800 0.05805 0.06832 0.07131 0.08100 0.08228 0.09393 0.09456 0.09843 0.10998 0.11095 0.11266 0.11754 0.12063 0.12069 0.12752 0.13034 0.13247 0.13523 0.14000 0.14478 0.15154 0.15801 0.15882 0.15969 0.15999 0.16002 0.16011 0.16011 0.16021 0.16033 0.16060 0.16146 0.16624 0.17573 0.18555 0.20984 0.21980 0.22006 0.22205 0.22576 0.23031 0.23740 0.24015 0.24797 0.25232 0.25708 0.26290 0.27723 0.28548 0.28684 0.29377 0.29953 0.30091 0.30739 0.31518 0.31826 0.31872 0.32312 0.32548 0.32588 0.32638 0.32678 0.32768 0.32818 0.32879 0.32994 0.33034 0.33185 0.33199 0.33369 0.33698 0.33730 0.33822 0.33970 0.33975 0.34012 0.34034 0.34085 0.34091 0.34152 0.34179 0.34239 0.34495 0.34699 0.35913 0.36941 0.38063 0.41586 0.44120 0.46604 0.48567 0.92823 RFO step: Lambda=-1.89096360D-06. 1 2 3 0.00201964 0.00000180 0.00000000 0.00000104 0.00000086 0.00000086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 4.30499 3.60132 3.90667 3.28856 3.31963 2.41072 2.82393 2.81492 2.80460 2.79809 2.61310 2.92208 2.08637 2.09259 2.92713 2.08861 2.09254 2.91650 2.09505 2.08922 2.91654 2.09269 2.09230 2.89118 2.08489 2.07816 2.08967 2.08737 2.09153 2.09107 2.08693 2.09076 2.88294 2.09147 2.09021 2.88439 2.09150 2.09323 2.08968 2.08634 2.08447 2.08967 2.08532 2.08495 1.66383 2.04950 1.74861 1.83813 2.07276 2.01502 1.68597 2.05313 2.05169 2.05689 2.06300 2.16322 1.96853 1.88231 1.88739 1.90842 1.92446 1.89076 1.98055 1.91739 1.88167 1.91533 1.90879 1.85566 1.94801 1.91364 1.89105 1.91802 1.92139 1.86991 1.95223 1.90425 1.90736 1.91958 1.92003 1.85792 2.13609 2.10308 2.04401 1.84438 1.88901 1.88129 1.95428 1.98386 1.90649 1.93633 1.93876 1.94424 1.87971 1.88158 1.88054 1.94212 1.93722 1.94249 1.87951 1.87991 1.87975 1.85117 1.89691 1.89588 1.95400 1.95616 1.90736 1.85596 1.90151 1.90079 1.95526 1.94916 1.89969 1.91531 1.93484 1.93126 1.89068 1.89430 1.89647 1.91502 1.93652 1.93251 1.89139 1.89303 1.89432 3.05356 0.78301 -0.95891 -3.03458 1.15238 -0.90766 3.05840 0.80282 -1.35874 -1.54644 0.74423 2.94792 -3.03538 -0.93158 1.14200 -3.05063 -0.94013 1.12970 1.58187 -2.59216 -0.55100 -1.57202 0.53715 2.57830 1.51715 -2.61479 -0.59964 -1.61138 0.53985 2.55501 0.00227 3.14050 3.13077 -0.01420 -3.11656 -0.98711 1.04825 1.07242 -3.08131 -1.04595 -1.00467 1.12478 -3.12305 -3.09376 -0.96600 1.05895 1.03706 -3.11837 -1.09341 -0.99224 1.13552 -3.12271 -1.04241 -3.13270 1.05387 3.11384 1.02355 -1.07307 1.05826 -1.03202 -3.12864 -1.04738 -3.14023 1.04954 3.11687 1.02402 -1.06939 1.07582 -1.01704 -3.11045 -0.21985 1.83303 -2.27932 2.92505 -1.30526 0.86558 -3.13920 -1.05145 1.05398 1.07761 -3.11782 -1.01239 -1.07290 1.01485 3.12029 -3.13918 -1.04968 1.05498 1.06841 -3.12528 -1.02062 -1.06784 1.02166 3.12633 -0.00001 -0.00006 -0.00005 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00013 0.00003 0.00007 -0.00007 -0.00003 0.00001 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00010 -0.00004 -0.00004 0.00001 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00005 -0.00002 0.00007 -0.00013 0.00002 0.00005 -0.00001 0.00010 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00002 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0.00126 0.00132 0.00105 0.00106 0.00112 0.00026 0.00042 0.00041 0.00047 0.00064 0.00062 0.00040 0.00013 0.00019 -0.00009 0.00021 0.00025 0.00029 0.00010 0.00013 0.00017 0.00012 0.00016 0.00019 0.00000 0.00002 0.00002 -0.00010 -0.00008 -0.00008 -0.00013 -0.00011 -0.00011 -0.00017 -0.00014 -0.00012 -0.00020 -0.00016 -0.00014 -0.00024 -0.00021 -0.00019 0.00009 0.00007 0.00006 0.00010 0.00008 0.00007 0.00009 0.00007 0.00006 0.00040 0.00043 0.00037 0.00067 0.00070 0.00064 -0.00098 -0.00099 -0.00091 -0.00080 -0.00081 -0.00073 -0.00072 -0.00073 -0.00065 0.00145 0.00145 0.00152 0.00114 0.00115 0.00121 0.00111 0.00112 0.00118 0.00013 -0.00017 -0.00028 0.00003 -0.00009 -0.00002 0.00000 0.00006 0.00002 -0.00008 0.00006 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00012 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00007 0.00003 0.00003 0.00001 -0.00003 -0.00004 -0.00006 0.00003 -0.00062 0.00039 0.00053 -0.00089 -0.00036 0.00025 -0.00004 0.00029 -0.00034 0.00009 -0.00009 0.00000 -0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00005 0.00010 0.00001 -0.00008 0.00016 -0.00013 -0.00008 0.00003 0.00001 0.00001 -0.00003 -0.00008 0.00006 -0.00012 -0.00011 0.00011 0.00010 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00026 -0.00011 0.00003 -0.00031 0.00020 -0.00005 -0.00001 -0.00010 0.00007 0.00002 0.00001 -0.00001 -0.00005 0.00002 -0.00005 0.00005 0.00000 0.00005 -0.00002 -0.00007 -0.00001 0.00006 0.00013 -0.00009 0.00024 0.00010 -0.00030 -0.00040 0.00018 0.00018 -0.00013 0.00004 0.00001 -0.00004 0.00006 0.00006 -0.00018 0.00020 -0.00028 0.00012 -0.00005 0.00020 0.00108 0.00085 0.00093 0.00038 0.00066 0.00077 0.00075 0.00002 -0.00008 0.00142 0.00137 0.00103 0.00062 0.00064 0.00048 0.00086 0.00058 0.00069 -0.00020 -0.00025 -0.00017 -0.00015 -0.00020 -0.00012 0.00051 0.00079 0.00066 0.00045 0.00074 0.00061 0.00038 -0.00011 0.00043 -0.00006 -0.00014 -0.00016 -0.00007 -0.00015 -0.00017 -0.00008 -0.00019 -0.00021 -0.00012 0.00021 0.00018 0.00019 0.00001 -0.00002 -0.00001 0.00008 0.00006 0.00006 0.00004 0.00008 0.00010 0.00003 0.00007 0.00009 0.00002 0.00006 0.00008 -0.00019 -0.00022 -0.00026 -0.00004 -0.00008 -0.00011 -0.00012 -0.00016 -0.00019 -0.00096 -0.00111 -0.00127 -0.00048 -0.00062 -0.00079 -0.00032 -0.00042 -0.00031 -0.00025 -0.00035 -0.00024 -0.00028 -0.00038 -0.00027 -0.00005 0.00010 0.00030 -0.00010 0.00005 0.00025 -0.00018 -0.00003 0.00017 4.30512 3.60115 3.90639 3.28859 3.31954 2.41069 2.82393 2.81498 2.80462 2.79801 2.61317 2.92210 2.08637 2.09258 2.92716 2.08861 2.09255 2.91651 2.09506 2.08924 2.91652 2.09270 2.09231 2.89130 2.08487 2.07814 2.08967 2.08738 2.09153 2.09107 2.08691 2.09077 2.88293 2.09150 2.09022 2.88441 2.09157 2.09326 2.08971 2.08636 2.08444 2.08963 2.08526 2.08497 1.66321 2.04990 1.74915 1.83725 2.07239 2.01528 1.68593 2.05342 2.05135 2.05699 2.06291 2.16322 1.96849 1.88236 1.88737 1.90837 1.92446 1.89081 1.98065 1.91739 1.88159 1.91549 1.90866 1.85558 1.94803 1.91366 1.89106 1.91798 1.92131 1.86997 1.95211 1.90414 1.90746 1.91968 1.92005 1.85792 2.13609 2.10310 2.04399 1.84463 1.88890 1.88132 1.95397 1.98406 1.90644 1.93632 1.93867 1.94431 1.87974 1.88159 1.88053 1.94207 1.93723 1.94244 1.87956 1.87991 1.87980 1.85115 1.89684 1.89587 1.95406 1.95629 1.90727 1.85619 1.90161 1.90048 1.95486 1.94934 1.89988 1.91518 1.93488 1.93127 1.89064 1.89436 1.89654 1.91483 1.93672 1.93223 1.89150 1.89298 1.89452 3.05463 0.78385 -0.95798 -3.03420 1.15304 -0.90689 3.05915 0.80284 -1.35882 -1.54503 0.74560 2.94895 -3.03477 -0.93095 1.14248 -3.04976 -0.93954 1.13039 1.58167 -2.59240 -0.55117 -1.57217 0.53695 2.57818 1.51766 -2.61400 -0.59898 -1.61093 0.54059 2.55562 0.00265 3.14038 3.13120 -0.01425 -3.11671 -0.98727 1.04818 1.07227 -3.08147 -1.04603 -1.00486 1.12458 -3.12316 -3.09355 -0.96582 1.05914 1.03707 -3.11839 -1.09343 -0.99215 1.13558 -3.12265 -1.04237 -3.13262 1.05397 3.11387 1.02362 -1.07298 1.05828 -1.03196 -3.12856 -1.04756 -3.14046 1.04928 3.11684 1.02394 -1.06950 1.07570 -1.01719 -3.11064 -0.22081 1.83193 -2.28059 2.92456 -1.30588 0.86478 -3.13952 -1.05187 1.05367 1.07736 -3.11818 -1.01263 -1.07317 1.01448 3.12002 -3.13923 -1.04958 1.05528 1.06831 -3.12523 -1.02037 -1.06802 1.02164 3.12650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000028 0.009495 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.867280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 13 3 5 6 12 16 17 8 9 12 10 20 21 11 22 23 14 24 25 15 26 27 13 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.2781 1.9057 2.0673 1.7402 1.7567 1.2757 1.4944 1.4896 1.4841 1.4807 1.3828 1.5463 1.1041 1.1073 1.549 1.1052 1.1073 1.5433 1.1087 1.1056 1.5434 1.1074 1.1072 1.5299 1.1033 1.0997 1.1058 1.1046 1.1068 1.1065 1.1044 1.1064 1.5256 1.1068 1.1061 1.5264 1.1068 1.1077 1.1058 1.104 1.1031 1.1058 1.1035 1.1033 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 3 1 1 1 2 2 5 3 3 8 8 9 7 7 7 10 10 20 7 7 7 11 11 22 8 8 8 14 14 24 9 9 9 15 15 26 4 4 7 1 1 1 12 12 28 10 10 10 30 30 31 11 11 11 33 33 34 5 5 5 18 18 36 6 6 6 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 3 3 3 3 3 3 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 2 5 6 5 6 6 16 17 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 7 13 13 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 95.3303 117.4277 100.1881 105.3174 118.7602 115.4523 96.599 117.6357 117.5533 117.8513 118.2014 123.9433 112.7883 107.8484 108.1396 109.3443 110.2633 108.3323 113.477 109.8583 107.8118 109.7404 109.3655 106.3214 111.6125 109.6438 108.3493 109.8942 110.0874 107.1378 111.8546 109.1056 109.2836 109.9837 110.0095 106.4508 122.3888 120.4975 117.1134 105.675 108.2323 107.7899 111.9722 113.6666 109.2341 110.9433 111.0829 111.3965 107.6995 107.8064 107.747 111.2754 110.9944 111.2967 107.6879 107.711 107.702 106.0645 108.6848 108.6257 111.9561 112.0797 109.2837 106.3384 108.9484 108.907 112.0282 111.6789 108.8445 109.7394 110.858 110.6533 108.3278 108.5355 108.66 109.7225 110.9542 110.7246 108.3684 108.4628 108.5365 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 3 3 3 1 2 6 1 2 5 3 3 3 3 3 3 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 4 4 4 7 7 7 5 5 5 36 36 36 37 37 37 6 6 6 38 38 38 39 39 1 1 1 1 1 1 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 13 13 13 5 5 5 6 6 6 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 5 6 12 28 29 16 16 16 17 17 17 18 36 37 19 38 39 10 20 21 10 20 21 11 22 23 11 22 23 4 13 4 13 14 24 25 14 24 25 14 24 25 15 26 27 15 26 27 15 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 28 29 1 28 29 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 174.9559 44.863 -54.9413 -173.8684 66.0266 -52.0049 175.2334 45.9985 -77.8501 -88.6046 42.6413 168.9034 -173.9146 -53.3757 65.4318 -174.7881 -53.8653 64.727 90.6343 -148.5196 -31.5702 -90.0699 30.7762 147.7256 86.9265 -149.8167 -34.3568 -92.3254 30.9314 146.3912 0.1302 179.9372 179.3796 -0.8133 -178.566 -56.5571 60.0603 61.4453 -176.5459 -59.9285 -57.5636 64.4453 -178.9373 -177.2593 -55.3478 60.6736 59.4192 -178.6693 -62.6479 -56.851 65.0605 -178.9181 -59.7259 -179.4904 60.3823 178.4096 58.6452 -61.4822 60.6341 -59.1304 -179.2577 -60.0103 -179.9221 60.1342 178.5837 58.672 -61.2718 61.6397 -58.272 -178.2157 -12.5964 105.0249 -130.5953 167.5927 -74.7859 49.5938 -179.863 -60.2437 60.3887 61.7424 -178.6382 -58.0058 -61.4725 58.1468 178.7792 -179.8616 -60.1421 60.4462 61.2152 -179.0652 -58.477 -61.1826 58.537 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 301.2370609999998 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.73345 0.64694 0.95139 0.86383 0.81212 0.18446 0.08112 0.09546 1.17429 0.81428 0.72790 0.59011 0.87371 0.88853 0.90036 0.07190 0.14543 0.15758 1.17429 0.81427 0.72722 0.59391 0.92169 0.85389 0.88721 0.19678 0.06180 0.12120 1.17444 0.81413 0.78826 0.18263 0.89782 0.78737 0.83993 0.04187 0.11822 0.06884 1.17420 0.81407 0.71002 0.86770 0.85236 0.95376 0.89308 0.08837 0.24982 0.16318 1.17421 0.81437 0.72545 0.67516 0.87617 0.92396 0.92281 0.13356 0.22323 0.22335 1.17421 0.81437 0.72534 0.67485 0.92373 0.91448 0.88582 0.22148 0.20439 0.14898 1.17443 0.81425 0.75044 0.58722 0.77967 0.82773 0.97255 0.07585 0.03841 0.18609 1.17444 0.81425 0.75076 0.58635 0.77624 0.93109 0.87167 0.07384 0.15551 0.07660 1.17421 0.81434 0.72811 0.66861 0.91932 0.87228 0.93501 0.20803 0.12248 0.22844 1.17421 0.81434 0.72801 0.66865 0.92140 0.92680 0.87865 0.21063 0.21414 0.13367 0.50208 0.24436 0.51399 0.28522 0.51344 0.27396 0.51124 0.27364 0.51572 0.29305 0.51108 0.25670 0.51259 0.27427 0.51465 0.27365 0.49917 0.19794 0.50037 0.19362 0.51321 0.26293 0.51391 0.26174 0.51495 0.27644 0.51407 0.27079 0.51322 0.25848 0.51412 0.27186 0.51031 0.25165 0.51763 0.27712 0.51729 0.27597 0.51074 0.25143 0.51158 0.27728 0.51192 0.26331 0.50940 0.25308 0.51154 0.27756 0.50946 0.25360 0.51195 0.26268 -1.5387 -3.6696 6.4691 7.5949 -127.2848 -137.0696 -150.2471 -1.6458 4.8068 8.4605 10.9157 1.1309 -12.0466 -1.6458 4.8068 8.4605 -142.5746 -75.3453 148.8577 -19.9901 -47.3699 92.8949 -39.6322 -33.7410 51.5874 17.9167 -8552.1528 -2273.5361 -1794.6751 -216.5447 577.6127 -137.2612 241.8553 435.1399 245.5102 -1757.5073 -1802.5978 -688.6567 158.8045 143.8842 -38.2233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.2370609999998 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715144 0.000000 2.278102 2.067321 0.000000 2.808295 6.518547 4.957222 0.000000 3.101711 3.280881 1.740232 5.246619 0.000000 3.223346 3.237460 1.756672 5.455649 2.610925 0.000000 4.055722 7.485234 5.565086 2.330098 5.210047 5.706446 0.000000 5.173185 8.758513 6.918969 2.777095 6.621438 7.118149 1.484131 0.000000 4.756864 7.748653 5.726180 3.699267 5.022315 5.642130 1.480687 2.539362 0.000000 5.944309 9.569195 7.715033 3.451748 7.624318 7.645977 2.524171 1.546297 3.389260 0.000000 5.279773 7.925157 6.007009 4.531349 4.917972 6.197745 2.533602 3.366134 1.548968 4.549430 0.000000 2.747376 6.329051 4.512610 1.275696 4.490939 4.829499 1.382794 2.460576 2.528056 3.318165 3.420957 0.000000 1.905734 5.051188 3.102931 2.439091 3.092062 3.361453 2.486209 3.855388 2.909965 4.652715 3.615988 1.529946 0.000000 7.257536 10.941312 9.146742 4.569909 9.049629 9.159271 3.884615 2.555575 4.716474 1.543346 5.657439 4.672529 6.098150 0.000000 6.426044 8.632066 6.723550 5.976564 5.422604 6.688684 3.891675 4.692619 2.561465 5.664856 1.543364 4.791866 4.714790 6.733716 0.000000 4.554235 3.668149 2.770203 6.724141 1.494361 3.281760 6.485408 7.912295 6.061228 8.925435 5.763614 5.905625 4.502395 10.361213 5.920305 0.000000 3.964557 3.566286 2.779503 6.132506 4.026525 1.489592 6.671458 7.991763 6.746705 8.303616 7.491067 5.708402 4.394845 9.788776 8.015804 4.593911 0.000000 5.412656 5.053236 4.054569 7.146395 2.412934 4.570356 6.522113 7.874262 5.888922 9.016141 5.230479 6.215258 5.007151 10.378842 5.149781 1.525588 5.970886 0.000000 5.194183 4.968964 4.071354 7.000189 4.957185 2.414091 7.181817 8.494780 7.043377 8.631228 7.887180 6.433831 5.177349 10.131327 8.193178 5.313415 1.526352 6.561610 0.000000 5.004592 8.643672 6.956011 2.397720 6.775482 7.382291 2.103814 1.104059 3.389187 2.177379 4.000403 2.553311 4.051951 2.804951 5.448853 8.135348 8.223211 8.149055 8.893828 0.000000 5.978368 9.439388 7.572562 3.758889 7.043346 7.793884 2.110022 1.107349 2.612920 2.191645 3.042502 3.305010 4.553831 2.789322 4.237372 8.227808 8.778456 7.984352 9.233168 1.792830 0.000000 4.425937 7.129432 5.067370 3.947605 4.413928 4.740206 2.127400 3.414771 1.105243 4.045781 2.185713 2.694150 2.524123 5.491593 2.802113 5.388240 5.831647 5.370773 6.021939 4.215624 3.666305 0.000000 5.735626 8.769883 6.726460 4.389543 6.053396 6.472285 2.102780 2.619775 1.107325 3.081524 2.182425 3.340332 3.880916 4.284129 2.776711 7.026780 7.484280 6.806592 7.612240 3.661478 2.492027 1.770765 0.000000 6.331374 9.810550 7.865739 4.146032 7.686223 7.577476 2.758068 2.184660 3.150184 1.108650 4.426340 3.723739 4.823903 2.185292 5.292480 8.890060 8.235738 8.943971 8.375271 3.093013 2.556383 3.688583 2.549024 0.000000 5.450801 9.078441 7.307446 2.987375 7.463122 7.202267 2.763517 2.165566 3.829766 1.105569 5.122946 3.099391 4.385229 2.185464 6.299194 8.825363 7.700205 9.101514 8.066036 2.489715 3.090098 4.263286 3.712457 1.781499 0.000000 5.854468 8.680919 6.826551 4.690777 5.780342 7.157303 2.753160 3.098243 2.179112 4.392029 1.107401 3.777599 4.315358 5.249366 2.185522 6.667427 8.428096 6.064761 8.888909 3.625987 2.483557 3.094144 2.540966 4.408426 5.115062 0.000000 4.604492 7.031920 5.210045 4.314667 4.034280 5.641168 2.796213 3.820128 2.181269 5.134605 1.107196 3.250237 3.171614 6.294744 2.185699 4.903571 7.005074 4.379187 7.568089 4.218399 3.681878 2.531785 3.094070 5.163198 5.549846 1.773885 0.000000 2.482881 5.217816 3.221126 3.089840 3.383826 2.877736 2.919061 4.290781 3.091071 4.781658 4.060581 2.195694 1.103277 6.300883 4.927156 4.649574 3.768686 5.284686 4.312919 4.669124 5.018363 2.383164 3.885082 4.751261 4.430345 4.881747 3.807086 0.000000 2.474233 5.023458 3.055508 3.243727 2.437445 3.458583 2.773192 4.201053 2.761535 5.208611 3.018774 2.213792 1.099717 6.625651 3.987363 3.751713 4.743535 4.029090 5.490018 4.456967 4.666928 2.367711 3.834001 5.304041 5.139995 3.824058 2.367134 1.796102 0.000000 7.200120 10.914092 9.237656 4.406123 9.221674 9.428181 4.205743 2.815513 5.261710 2.196539 6.089939 4.776937 6.282151 1.105807 7.310259 10.590452 10.041762 10.641661 10.528619 2.612887 3.139684 6.066469 5.018055 3.109507 2.543145 5.601983 6.584356 6.622094 6.845851 0.000000 7.925876 11.587555 9.796824 5.288530 9.804610 9.666838 4.711174 3.520415 5.475719 2.197384 6.546283 5.428134 6.789526 1.104588 7.530372 11.115776 10.168881 11.205042 10.405303 3.812000 3.810157 6.134827 4.938984 2.530561 2.535042 6.217533 7.222747 6.851053 7.399084 1.784834 0.000000 7.891809 11.534390 9.689343 5.264522 9.404765 9.723763 4.202694 2.828065 4.789189 2.203010 5.512145 5.206466 6.599260 1.106793 6.458205 10.645584 10.465915 10.506213 10.776113 3.189983 2.607670 5.679189 4.229717 2.554543 3.113526 4.957263 6.257800 6.846361 6.971232 1.787831 1.786171 0.000000 6.227410 8.108807 6.203695 6.181002 4.885724 5.979991 4.224877 5.259127 2.829485 6.123416 2.201310 4.928445 4.531455 7.336980 1.106544 5.236791 7.297657 4.541078 7.365797 6.038829 4.989475 2.618003 3.135409 5.670292 6.619116 3.112844 2.554635 4.562467 3.763239 7.949815 8.062654 7.176547 0.000000 7.005818 8.973843 7.185920 6.681440 5.725035 7.318263 4.718558 5.439822 3.524605 6.539023 2.196105 5.552247 5.441513 7.509192 1.104354 6.056235 8.713861 5.045240 8.959824 6.079774 4.877706 3.814844 3.795281 6.248361 7.212504 2.530035 2.527803 5.774176 4.590093 8.011988 8.365182 7.149765 1.785108 0.000000 7.208635 9.584431 7.622300 6.452451 6.413678 7.438938 4.198289 4.758521 2.830722 5.513804 2.201456 5.295316 5.401686 6.457991 1.106381 6.926843 8.684636 6.192035 8.729734 5.638817 4.178718 3.172359 2.591102 4.991305 6.259402 2.552214 3.112879 5.500149 4.822618 7.152973 7.172113 6.069170 1.787007 1.785137 0.000000 4.872598 3.145386 2.933005 7.271900 2.125494 3.737399 7.305091 8.700647 7.015475 9.743847 6.696811 6.595762 5.205547 11.158892 6.933049 1.106759 4.857145 2.194299 5.729535 8.817166 9.056144 6.383465 8.018458 9.786382 9.585143 7.537238 5.764737 5.421187 4.541364 11.309536 11.927434 11.481776 6.300817 7.004762 7.965149 0.000000 4.972423 3.963266 3.029830 7.138633 2.124237 2.924934 6.797517 8.267638 6.264795 9.137556 6.136650 6.258642 4.784327 10.624723 6.143584 1.106094 4.124762 2.195329 4.582701 8.596468 8.614256 5.441466 7.140782 8.989945 9.001992 7.130884 5.416763 4.671981 4.140448 10.940995 11.300897 10.933448 5.308592 6.385538 7.060834 1.804693 0.000000 4.457063 3.033315 2.946622 6.883045 4.301704 2.124737 7.570024 8.896772 7.669528 9.284215 8.295488 6.536552 5.189396 10.755321 8.811858 4.660205 1.106772 6.141519 2.195883 9.052917 9.679161 6.777404 8.464606 9.269467 8.668595 9.224096 7.708887 4.706644 5.452482 10.949324 11.164216 11.438479 8.079826 9.427753 9.548291 4.675338 4.215922 0.000000 3.564693 3.840432 3.035076 5.531221 4.474267 2.124894 6.361281 7.569743 6.660022 7.780499 7.542505 5.298862 4.176811 9.211230 8.242504 5.305849 1.107690 6.641804 2.192224 7.721580 8.449031 5.838297 7.375249 7.801903 7.070347 8.397830 7.094825 3.578787 4.760826 9.399482 9.545415 9.970042 7.634677 8.998493 8.869654 5.564440 4.991100 1.801081 0.000000 6.452945 5.652101 4.909150 8.248617 3.388627 5.301275 7.565105 8.912430 6.839634 10.041393 6.122100 7.302996 6.076965 11.403655 5.835568 2.165594 6.615083 1.105813 7.090512 9.218340 8.973692 6.293758 7.698104 9.917288 10.149536 6.947954 5.332586 6.281800 5.108552 11.696595 12.222081 11.494429 5.169215 5.621118 6.832780 2.544561 2.544292 6.684563 7.391903 0.000000 5.445743 5.704929 4.356491 6.833145 2.663663 4.602341 5.885381 7.228919 5.069087 8.325387 4.391929 5.776472 4.654870 9.685118 4.141930 2.178474 6.050139 1.104046 6.476065 7.625728 7.268184 4.543661 5.908176 8.160975 8.491556 5.288015 3.680742 4.856805 3.629219 10.034747 10.491011 9.755379 3.467216 4.094317 5.151184 3.110636 2.539399 6.404853 6.683876 1.791522 0.000000 5.352522 5.168901 4.285866 6.970416 2.661408 5.149412 6.461911 7.718276 5.967808 8.982951 5.143864 6.137264 5.082677 10.265419 5.239131 2.175141 6.563475 1.103053 7.323012 7.872900 7.785391 5.631757 6.938653 9.025968 9.103298 5.824285 4.175681 5.574928 4.077158 10.433516 11.159391 10.363811 4.846993 5.004719 6.330627 2.533386 3.108410 6.709125 7.115006 1.793058 1.793023 0.000000 5.935073 5.543916 4.921761 7.685878 5.971986 3.387988 8.027603 9.272912 7.975615 9.285568 8.901051 7.237734 6.069292 10.745458 9.237290 6.321265 2.166041 7.616980 1.105805 9.644213 10.066837 6.973109 8.495143 9.037014 8.634845 9.881539 8.606005 5.193305 6.482261 11.127784 10.934629 11.452501 8.420462 10.031374 9.732731 6.643336 5.587693 2.542674 2.537769 8.115070 7.568833 8.368962 0.000000 5.129951 5.629534 4.372407 6.535314 5.072224 2.667257 6.500284 7.767480 6.307280 7.795969 7.273999 5.893589 4.763034 9.289509 7.559169 5.572631 2.179950 6.660957 1.103504 8.257875 8.488146 5.277561 6.768362 7.457044 7.264156 8.265973 7.092233 3.768858 5.135327 9.761050 9.518101 9.914483 6.758122 8.407315 7.993185 6.162515 4.871193 3.112278 2.538486 7.260975 6.397001 7.417710 1.791535 0.000000 5.782870 5.116185 4.312108 7.707835 4.922358 2.666289 7.682014 9.059867 7.360748 9.290180 8.049240 7.022309 5.667943 10.815268 8.174124 4.966185 2.176905 6.166208 1.103306 9.508975 9.708044 6.296278 7.936183 8.973929 8.819943 9.101108 7.704534 4.847656 5.779885 11.254289 11.133076 11.383297 7.255575 8.864108 8.737254 5.378726 4.078446 2.539317 3.107840 6.544740 6.107634 7.032854 1.792439 1.791400 0.000000 0.3586832 0.1339824 0.1178162 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= 254 255 256 256 256 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 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= 75940 LenC2= 13238 LenP2D= 38286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.09D-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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1888.83152266406 -1888.42374436442 0.407778299640 -1889.08353775251 -0.659793388094 -1888.59720569175 0.486332060764 -1889.39103013422 -0.793824442469 -1889.40801581833 -0.016985684109 -1889.41568523759 -0.007669419266 -1889.41658221582 -0.000896978227 -1889.41666928395 -0.000087068132 -1889.41671319411 -0.000043910159 -1889.41671552910 -0.000002334991 -1889.41684994395 -0.000134414847 -1889.41685129056 -0.000001346610 -1889.41685109896 0.000000191596 -1889.41685153753 -0.000000438570 -1889.41685156833 -0.000000030804 -1889.41685156948 -0.000000001146 -1889.41685156962 -0.000000000144 -1889.41685156970 -0.000000000075 -1889.41685156971 -0.000000000010 -1889.41685157 20 1.883874660198e+03 -8.521659593295e+03 2.716474002591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -6.05388218e-01 -1.44374507e+00 2.54512602e+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 16 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028025129 0.021955029 -0.040273324 0.062441790 0.022243803 -0.044343274 -0.022779031 -0.003573339 0.006873466 -0.015950760 0.034374666 -0.060688204 -0.002558119 -0.034711630 0.005607415 -0.001900058 0.013917191 0.032427003 -0.001482950 -0.002699733 0.002895015 0.007366051 0.001585904 -0.006045154 0.000984121 0.004576885 -0.004038761 0.003077088 0.003538637 -0.000273641 -0.000514394 -0.001769386 -0.002656474 -0.013633608 -0.031215363 0.055199106 -0.001442655 -0.012844164 0.023303987 -0.005221280 0.004730652 0.000347245 0.001686116 -0.007535573 0.001910242 -0.002060679 -0.013685151 0.001005009 -0.002098286 0.007480057 0.012054996 0.001081840 -0.007340057 0.000357141 0.001068576 0.003858052 0.006300988 0.002306669 -0.000777846 0.009162895 0.001285349 0.000861294 0.002083631 -0.001482581 -0.002360782 -0.001988545 0.002959141 -0.000137524 -0.004022748 -0.000155235 -0.001999178 0.001305292 -0.000015949 -0.002913704 -0.001335929 -0.000949755 0.001758842 0.000904094 -0.001021426 0.000840494 0.001762648 0.000746831 -0.000054602 -0.005317568 0.001062480 0.007363576 -0.003562543 0.000599617 0.000507662 -0.005577369 -0.002899503 0.004165919 0.002667499 -0.003189981 -0.006292104 0.001654126 0.004933520 0.003241254 0.002938067 0.001116794 -0.005070554 -0.000664955 -0.005529123 0.000884144 0.003451975 0.001173116 0.000846632 0.002558381 0.004120106 -0.001067970 -0.000371269 0.003847166 0.001454636 0.000017393 0.001935234 -0.002624807 0.000961250 0.005205554 -0.004097813 0.000563961 -0.000611774 0.001311145 0.004854914 -0.000081256 0.000955239 -0.003905278 0.005253850 0.002335175 0.003300330 -0.000626252 0.002781463 -0.002812095 -0.000021226 -0.004797072 0.001409061 0.062441790 0.013298311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1889.46326517358 -1889.46332246351 -0.000057289929 -1889.46332072604 0.000001737470 -1889.46355709347 -0.000236367423 -1889.46355724469 -0.000000151224 -1889.46355620852 0.000001036173 -1889.46355857609 -0.000002367577 -1889.46355861976 -0.000000043670 -1889.46355862060 -0.000000000836 -1889.46355862079 -0.000000000187 -1889.46355862087 -0.000000000085 -1889.46355862086 0.000000000010 -1889.46355862 12 1.882397826690e+03 -8.398619362782e+03 2.655870211973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103894 -88.058575 -76.485651 -18.794754 -18.791659 -18.737042 -14.039142 -10.006022 -9.958565 -9.955516 -9.949967 -9.941355 -9.934083 -9.912142 -9.900543 -9.899728 -9.898467 -9.896264 -9.889157 -7.703167 -7.659109 -6.456239 -5.726900 -5.722602 -5.711558 -5.685479 -5.671930 -5.671434 -4.672863 -4.672364 -4.671587 -0.955559 -0.950464 -0.923813 -0.862133 -0.737223 -0.727014 -0.711679 -0.700785 -0.687022 -0.666112 -0.641283 -0.638828 -0.597286 -0.574517 -0.561026 -0.555626 -0.542338 -0.514062 -0.490802 -0.465434 -0.458825 -0.447963 -0.430918 -0.426097 -0.422341 -0.418061 -0.412295 -0.406298 -0.394678 -0.382415 -0.376525 -0.369900 -0.362737 -0.354569 -0.351577 -0.348965 -0.347179 -0.342616 -0.336696 -0.330891 -0.330191 -0.324564 -0.318868 -0.314590 -0.308762 -0.305956 -0.303973 -0.293935 -0.291830 -0.289758 -0.253249 -0.244786 -0.221429 -0.211685 -0.210936 -0.205610 -0.203564 -0.095509 -0.037092 -0.024410 -0.021759 -0.012821 0.023322 0.062298 0.067820 0.079260 0.080384 0.083878 0.088005 0.090095 0.096106 0.100732 0.108413 0.111936 0.118677 0.119781 0.123655 0.131660 0.138805 0.152647 0.154086 0.156379 0.159815 0.164241 0.164815 0.166357 0.169824 0.175043 0.176129 0.179433 0.184795 0.186939 0.189138 0.190308 0.191220 0.193650 0.197990 0.213276 0.216314 0.226200 0.238280 0.242142 0.249529 0.256215 0.261400 0.263949 0.270973 0.274446 0.275834 0.278594 0.281380 0.290144 0.293950 0.300734 0.303093 0.311217 0.313654 0.326026 0.330766 0.333977 0.336320 0.350268 0.351323 0.377190 0.393238 0.396558 0.400470 0.403880 0.421334 0.428382 0.430511 0.442423 0.450459 0.461909 0.475993 0.482676 0.494741 0.504148 0.508642 0.547321 0.557848 0.566483 0.582278 0.589290 0.600220 0.612076 0.631233 0.656700 0.670396 0.678668 0.695091 0.732069 0.754554 0.768549 0.787572 0.803648 0.813094 0.821123 0.826568 0.854680 0.858776 0.866053 0.873107 0.882180 0.902445 0.916160 0.923477 0.937681 0.958557 0.962481 0.965963 0.968941 0.984723 1.005650 1.021722 1.029365 1.042182 1.047469 1.053071 1.063145 1.073058 1.075065 1.080400 1.090642 1.101743 1.102739 1.109026 1.112492 1.117661 1.144162 1.159352 1.181254 1.193173 1.208659 1.236387 1.242112 1.266960 1.326362 1.351006 1.479612 1.503052 1.521166 1.642946 1.686938 4.618622 4.679566 4.712610 5.119002 5.125834 5.143093 5.149687 5.213857 5.258889 6.280624 7.290674 7.365849 22.413770 22.472685 22.483179 22.485542 22.508731 22.583373 22.607062 22.612202 22.613063 22.621466 22.644572 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74119 1.22712 0.98043 1.00630 1.10102 0.90688 1.78686 1.80595 1.79832 0.21329 0.21021 0.21134 0.53797 0.78843 0.69153 0.39906 0.84283 0.63430 0.74114 1.22722 0.97889 1.00913 1.08015 0.93184 1.79054 1.80369 1.79875 0.21315 0.21127 0.21181 0.58522 0.74865 0.68969 0.54613 0.91286 0.76472 0.74240 1.22706 0.95722 1.02383 1.01319 0.63803 1.83088 1.82702 1.82784 0.16382 0.16677 0.16548 0.57870 0.50933 0.53726 0.53308 0.38251 0.31454 1.13254 0.85917 0.97275 0.87185 1.28935 1.04307 1.03690 0.43464 0.32860 0.30327 1.13250 0.85933 0.94118 0.96490 1.11154 0.98896 1.27886 0.41562 0.30436 0.49276 1.13251 0.85931 0.94236 0.96555 1.26721 1.06648 1.03898 0.47523 0.34100 0.38642 1.15921 0.83107 0.82120 0.69927 0.95538 1.07214 1.04709 0.06714 0.26262 0.20273 1.17433 0.81422 0.73538 0.63553 0.75801 0.92202 0.95047 0.03870 0.13527 0.18600 1.17433 0.81423 0.73368 0.65065 0.95525 0.84242 0.83371 0.19745 0.06254 0.11325 1.17430 0.81429 0.72721 0.59938 0.86787 0.89127 0.89575 0.07457 0.14716 0.15503 1.17431 0.81429 0.72699 0.59848 0.92542 0.84274 0.88605 0.19439 0.04576 0.13095 1.17452 0.81416 0.78763 0.22228 0.88608 0.79510 0.80586 0.04248 0.09665 0.09570 1.17427 0.81408 0.71028 0.87161 0.84300 0.94841 0.87264 0.09543 0.24835 0.19164 1.17425 0.81439 0.72431 0.68546 0.86569 0.91808 0.91968 0.13230 0.22081 0.22529 1.17425 0.81440 0.72424 0.68513 0.91766 0.90078 0.88598 0.21864 0.18929 0.16464 1.17447 0.81426 0.75099 0.59729 0.80723 0.80972 0.94767 0.09633 0.03516 0.16831 1.17446 0.81428 0.74966 0.59949 0.93160 0.72042 0.91651 0.17322 0.05516 0.08445 1.17423 0.81436 0.72773 0.67563 0.91480 0.86567 0.93537 0.19722 0.12146 0.23127 1.17423 0.81437 0.72784 0.67225 0.93249 0.92608 0.85678 0.22711 0.21508 0.10633 0.50842 0.23751 0.51530 0.28608 0.51638 0.25508 0.51394 0.26855 0.51422 0.29709 0.51211 0.24873 0.51322 0.27981 0.51318 0.27155 0.50325 0.20133 0.50446 0.17751 0.50983 0.26862 0.51044 0.26683 0.51071 0.28495 0.51005 0.27815 0.50999 0.26232 0.51020 0.27913 0.51164 0.25840 0.51408 0.25971 0.51119 0.25319 0.51385 0.26596 0.50645 0.28095 0.50895 0.26905 0.50818 0.25537 0.50660 0.28076 0.50908 0.26546 0.50860 0.26171 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 S S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.116956 -0.244846 0.561051 -0.272146 -0.489990 -0.475045 -0.117836 -0.349942 -0.377509 -0.346821 -0.339368 0.279545 -0.769714 -0.680251 -0.675007 -0.201433 -0.219241 -0.657748 -0.652558 0.254069 0.198615 0.228541 0.217509 0.188692 0.239160 0.206970 0.215269 0.295427 0.318029 0.221547 0.222733 0.204348 0.211800 0.227686 0.210671 0.229957 0.226208 0.235623 0.220194 0.212598 0.222002 0.236455 0.212642 0.225465 0.229693 0.00000 -9.55656935e-01 -1.34709185e+00 2.54819856e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4290 -3.4240 6.4769 7.7184 -133.6562 -132.7820 -151.9455 2.4429 6.0607 8.4022 5.8050 6.6792 -12.4842 2.4429 6.0607 8.4022 -196.9336 -70.3155 144.2939 -5.3354 -43.0426 99.5762 -54.7849 -30.8833 59.0607 10.3762 -8980.0230 -2680.8748 -1626.6278 -217.9241 576.5853 -119.1245 236.5444 422.0581 218.3754 -1823.5004 -1852.3908 -739.1619 136.9192 143.1301 -35.1358 0 -1889.4635586 4.216E-9 2.041E-5 4.3158755,4.965852,-9.2817275,1.8162168,4.5060157,6.2468374 C01 [X(C12H26N1O3P1S2)] -0.9556569 -1.3470918 2.5481986 @ -0.000076732 0.000042709 0.000003433 -0.000025145 -0.000024512 0.000041870 0.000003557 0.000036858 -0.000041140 -0.000019440 0.000020436 0.000008893 0.000058877 -0.000024906 0.000024715 -0.000020549 -0.000012633 -0.000011272 -0.000014870 -0.000008485 0.000035186 -0.000026918 0.000010118 -0.000003044 0.000059720 0.000019266 -0.000013517 0.000032646 0.000005026 0.000020786 -0.000007496 -0.000007536 0.000005318 0.000010702 0.000008878 -0.000033138 0.000069226 -0.000036731 -0.000006277 -0.000020658 -0.000011319 -0.000001663 0.000012691 -0.000006912 0.000001466 -0.000013277 -0.000037591 -0.000014781 -0.000015581 0.000018333 0.000003796 -0.000044141 0.000008007 -0.000014405 -0.000031589 -0.000007584 0.000018187 -0.000014468 -0.000000326 0.000002007 0.000011974 0.000013239 -0.000001854 0.000005789 0.000011800 -0.000010210 0.000001385 0.000006820 -0.000016781 -0.000004584 -0.000002233 0.000008399 0.000003579 0.000000293 -0.000004638 -0.000008925 0.000007207 -0.000001673 -0.000032529 -0.000030528 0.000032192 0.000007312 -0.000053030 0.000006289 0.000030749 -0.000003544 -0.000001789 0.000001813 -0.000002880 -0.000001011 0.000001754 0.000003521 0.000009440 0.000002467 -0.000004650 0.000001295 0.000000893 0.000008132 -0.000000505 -0.000004926 0.000007126 0.000003098 -0.000000186 -0.000000932 0.000007200 -0.000006396 0.000024503 -0.000009836 0.000007860 0.000023247 -0.000014130 0.000018044 0.000006464 0.000008101 -0.000018667 -0.000005521 -0.000005512 0.000011205 0.000001132 -0.000000009 0.000008159 -0.000007923 0.000013328 0.000002686 0.000004362 0.000003159 0.000010436 -0.000009235 -0.000034896 0.000014654 0.000012386 -0.000003758 0.000018901 -0.000000855 -0.000012319 301.2370609999998 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216828 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H26NO3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.2370609999998 0 1 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13919.inp" -scrdir="/scratch/" chk=000216828-Freq.chk nprocshared=4 mem=3GB #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 000216828 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 32 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000296 0.000061 0.072132 0.025678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.120625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1970.8877042996 266 596 266 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 301.2370609999998 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715145 0.000000 2.278102 2.067321 0.000000 2.808295 6.518547 4.957221 0.000000 3.101712 3.280881 1.740233 5.246619 0.000000 3.223347 3.237459 1.756672 5.455649 2.610925 0.000000 4.055722 7.485234 5.565087 2.330099 5.210048 5.706447 0.000000 5.173185 8.758513 6.918969 2.777095 6.621438 7.118150 1.484132 0.000000 4.756865 7.748654 5.726180 3.699267 5.022316 5.642131 1.480687 2.539363 0.000000 5.944309 9.569196 7.715034 3.451748 7.624319 7.645978 2.524172 1.546297 3.389260 0.000000 5.279773 7.925158 6.007009 4.531349 4.917972 6.197746 2.533602 3.366135 1.548969 4.549431 0.000000 2.747376 6.329051 4.512609 1.275696 4.490939 4.829499 1.382794 2.460576 2.528056 3.318166 3.420957 0.000000 1.905734 5.051188 3.102931 2.439091 3.092062 3.361453 2.486209 3.855388 2.909965 4.652715 3.615988 1.529946 0.000000 7.257536 10.941313 9.146742 4.569910 9.049629 9.159272 3.884615 2.555574 4.716474 1.543346 5.657439 4.672529 6.098150 0.000000 6.426044 8.632066 6.723550 5.976564 5.422604 6.688685 3.891675 4.692619 2.561465 5.664856 1.543364 4.791866 4.714790 6.733717 0.000000 4.554236 3.668149 2.770204 6.724140 1.494360 3.281760 6.485408 7.912295 6.061228 8.925435 5.763614 5.905625 4.502395 10.361213 5.920304 0.000000 3.964557 3.566286 2.779504 6.132506 4.026526 1.489592 6.671459 7.991763 6.746706 8.303617 7.491067 5.708402 4.394845 9.788776 8.015804 4.593912 0.000000 5.412657 5.053235 4.054569 7.146395 2.412933 4.570356 6.522113 7.874262 5.888922 9.016142 5.230479 6.215258 5.007150 10.378843 5.149781 1.525587 5.970886 0.000000 5.194183 4.968964 4.071354 7.000188 4.957185 2.414091 7.181817 8.494779 7.043377 8.631228 7.887179 6.433831 5.177348 10.131327 8.193178 5.313415 1.526352 6.561610 0.000000 5.004591 8.643673 6.956011 2.397721 6.775482 7.382292 2.103815 1.104059 3.389188 2.177380 4.000404 2.553311 4.051951 2.804951 5.448853 8.135348 8.223212 8.149055 8.893828 0.000000 5.978368 9.439388 7.572562 3.758889 7.043347 7.793885 2.110022 1.107349 2.612920 2.191645 3.042502 3.305010 4.553832 2.789322 4.237372 8.227808 8.778456 7.984352 9.233167 1.792830 0.000000 4.425937 7.129432 5.067370 3.947604 4.413928 4.740207 2.127400 3.414772 1.105243 4.045782 2.185713 2.694149 2.524122 5.491594 2.802113 5.388240 5.831647 5.370773 6.021938 4.215625 3.666306 0.000000 5.735626 8.769884 6.726460 4.389543 6.053397 6.472286 2.102780 2.619776 1.107325 3.081524 2.182426 3.340332 3.880916 4.284129 2.776712 7.026780 7.484280 6.806593 7.612240 3.661479 2.492027 1.770765 0.000000 6.331374 9.810550 7.865739 4.146032 7.686223 7.577476 2.758068 2.184659 3.150184 1.108650 4.426341 3.723739 4.823903 2.185292 5.292480 8.890060 8.235738 8.943971 8.375270 3.093013 2.556383 3.688584 2.549023 0.000000 5.450801 9.078441 7.307446 2.987376 7.463123 7.202268 2.763517 2.165565 3.829766 1.105569 5.122946 3.099391 4.385229 2.185464 6.299193 8.825363 7.700205 9.101514 8.066036 2.489715 3.090098 4.263286 3.712457 1.781499 0.000000 5.854468 8.680919 6.826551 4.690776 5.780341 7.157303 2.753159 3.098244 2.179112 4.392029 1.107401 3.777599 4.315357 5.249366 2.185522 6.667426 8.428095 6.064761 8.888908 3.625987 2.483557 3.094144 2.540966 4.408426 5.115061 0.000000 4.604492 7.031920 5.210045 4.314667 4.034280 5.641169 2.796213 3.820129 2.181269 5.134606 1.107196 3.250237 3.171613 6.294744 2.185699 4.903570 7.005074 4.379186 7.568088 4.218399 3.681879 2.531785 3.094070 5.163198 5.549846 1.773885 0.000000 2.482881 5.217817 3.221126 3.089839 3.383826 2.877736 2.919062 4.290781 3.091071 4.781659 4.060581 2.195694 1.103277 6.300883 4.927156 4.649574 3.768686 5.284685 4.312919 4.669124 5.018363 2.383164 3.885082 4.751261 4.430345 4.881746 3.807085 0.000000 2.474232 5.023458 3.055508 3.243727 2.437445 3.458583 2.773192 4.201054 2.761535 5.208612 3.018774 2.213792 1.099716 6.625652 3.987363 3.751712 4.743535 4.029090 5.490017 4.456968 4.666928 2.367711 3.834002 5.304041 5.139995 3.824058 2.367135 1.796102 0.000000 7.200120 10.914092 9.237655 4.406123 9.221674 9.428181 4.205743 2.815512 5.261710 2.196538 6.089939 4.776937 6.282152 1.105806 7.310259 10.590452 10.041762 10.641661 10.528618 2.612887 3.139684 6.066469 5.018054 3.109506 2.543145 5.601983 6.584357 6.622094 6.845851 0.000000 7.925876 11.587556 9.796824 5.288530 9.804610 9.666839 4.711174 3.520415 5.475719 2.197384 6.546284 5.428135 6.789526 1.104588 7.530372 11.115776 10.168881 11.205042 10.405303 3.812000 3.810157 6.134827 4.938984 2.530561 2.535042 6.217534 7.222747 6.851053 7.399085 1.784833 0.000000 7.891808 11.534390 9.689343 5.264522 9.404765 9.723763 4.202694 2.828064 4.789189 2.203010 5.512145 5.206466 6.599260 1.106793 6.458205 10.645584 10.465915 10.506213 10.776113 3.189983 2.607670 5.679189 4.229717 2.554543 3.113526 4.957263 6.257801 6.846361 6.971232 1.787831 1.786170 0.000000 6.227410 8.108807 6.203695 6.181002 4.885724 5.979991 4.224877 5.259127 2.829485 6.123417 2.201309 4.928445 4.531455 7.336980 1.106544 5.236790 7.297657 4.541078 7.365797 6.038829 4.989475 2.618003 3.135410 5.670292 6.619116 3.112844 2.554635 4.562467 3.763240 7.949815 8.062654 7.176547 0.000000 7.005818 8.973843 7.185920 6.681440 5.725035 7.318263 4.718557 5.439822 3.524604 6.539023 2.196104 5.552247 5.441512 7.509192 1.104354 6.056234 8.713861 5.045240 8.959824 6.079774 4.877706 3.814844 3.795281 6.248361 7.212503 2.530034 2.527803 5.774175 4.590093 8.011987 8.365181 7.149764 1.785108 0.000000 7.208636 9.584431 7.622300 6.452450 6.413678 7.438938 4.198289 4.758522 2.830722 5.513805 2.201456 5.295316 5.401686 6.457992 1.106381 6.926842 8.684636 6.192035 8.729733 5.638818 4.178718 3.172359 2.591102 4.991305 6.259401 2.552214 3.112879 5.500149 4.822619 7.152973 7.172113 6.069170 1.787007 1.785137 0.000000 4.872598 3.145386 2.933006 7.271899 2.125493 3.737399 7.305091 8.700647 7.015475 9.743847 6.696811 6.595762 5.205547 11.158892 6.933049 1.106759 4.857145 2.194299 5.729535 8.817166 9.056144 6.383464 8.018459 9.786382 9.585143 7.537237 5.764737 5.421187 4.541364 11.309536 11.927434 11.481776 6.300818 7.004762 7.965150 0.000000 4.972424 3.963266 3.029831 7.138633 2.124236 2.924934 6.797517 8.267639 6.264795 9.137557 6.136650 6.258642 4.784327 10.624724 6.143583 1.106094 4.124763 2.195328 4.582701 8.596468 8.614256 5.441466 7.140782 8.989945 9.001992 7.130884 5.416763 4.671981 4.140448 10.940995 11.300897 10.933448 5.308592 6.385538 7.060834 1.804694 0.000000 4.457063 3.033315 2.946621 6.883044 4.301704 2.124736 7.570024 8.896772 7.669528 9.284215 8.295488 6.536552 5.189396 10.755320 8.811858 4.660206 1.106772 6.141519 2.195883 9.052917 9.679161 6.777404 8.464606 9.269466 8.668594 9.224095 7.708886 4.706643 5.452481 10.949323 11.164216 11.438478 8.079826 9.427753 9.548291 4.675338 4.215922 0.000000 3.564693 3.840432 3.035075 5.531220 4.474267 2.124894 6.361281 7.569743 6.660022 7.780500 7.542505 5.298862 4.176811 9.211230 8.242504 5.305850 1.107690 6.641804 2.192224 7.721580 8.449031 5.838297 7.375250 7.801903 7.070347 8.397830 7.094825 3.578787 4.760826 9.399482 9.545415 9.970042 7.634677 8.998493 8.869654 5.564440 4.991100 1.801080 0.000000 6.452946 5.652102 4.909151 8.248617 3.388627 5.301276 7.565105 8.912431 6.839635 10.041394 6.122100 7.302997 6.076965 11.403655 5.835569 2.165594 6.615084 1.105813 7.090512 9.218341 8.973692 6.293758 7.698106 9.917289 10.149537 6.947954 5.332586 6.281801 5.108552 11.696595 12.222082 11.494430 5.169216 5.621119 6.832780 2.544561 2.544292 6.684564 7.391904 0.000000 5.445744 5.704930 4.356492 6.833145 2.663663 4.602341 5.885381 7.228919 5.069087 8.325387 4.391928 5.776472 4.654870 9.685118 4.141929 2.178474 6.050139 1.104047 6.476065 7.625729 7.268184 4.543660 5.908176 8.160975 8.491556 5.288014 3.680741 4.856805 3.629220 10.034747 10.491011 9.755379 3.467216 4.094317 5.151183 3.110637 2.539399 6.404853 6.683877 1.791523 0.000000 5.352523 5.168901 4.285866 6.970415 2.661408 5.149412 6.461910 7.718276 5.967808 8.982951 5.143864 6.137264 5.082676 10.265419 5.239131 2.175140 6.563475 1.103053 7.323011 7.872900 7.785391 5.631757 6.938653 9.025967 9.103297 5.824284 4.175681 5.574927 4.077158 10.433516 11.159391 10.363811 4.846992 5.004719 6.330627 2.533386 3.108409 6.709125 7.115005 1.793059 1.793023 0.000000 5.935073 5.543915 4.921761 7.685878 5.971985 3.387987 8.027604 9.272911 7.975615 9.285569 8.901051 7.237733 6.069291 10.745458 9.237290 6.321266 2.166040 7.616979 1.105805 9.644213 10.066837 6.973108 8.495143 9.037014 8.634845 9.881538 8.606004 5.193305 6.482260 11.127783 10.934629 11.452500 8.420462 10.031373 9.732730 6.643336 5.587693 2.542673 2.537768 8.115071 7.568832 8.368962 0.000000 5.129951 5.629534 4.372408 6.535314 5.072224 2.667257 6.500284 7.767480 6.307280 7.795970 7.273999 5.893589 4.763034 9.289510 7.559169 5.572632 2.179950 6.660957 1.103504 8.257875 8.488146 5.277561 6.768362 7.457044 7.264156 8.265973 7.092233 3.768858 5.135327 9.761050 9.518101 9.914483 6.758122 8.407315 7.993185 6.162515 4.871194 3.112278 2.538486 7.260976 6.397001 7.417710 1.791535 0.000000 5.782871 5.116185 4.312108 7.707834 4.922358 2.666289 7.682014 9.059867 7.360749 9.290181 8.049240 7.022309 5.667943 10.815268 8.174125 4.966186 2.176905 6.166208 1.103306 9.508975 9.708045 6.296278 7.936184 8.973929 8.819943 9.101108 7.704534 4.847656 5.779885 11.254289 11.133077 11.383297 7.255575 8.864109 8.737254 5.378726 4.078447 2.539317 3.107840 6.544741 6.107635 7.032854 1.792438 1.791400 0.000000 C12H26NO3PS2 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 0 301.2370609999998 AuxInfo=1/0/N:14,15,18,19,10,11,16,17,8,9,13,12,7,4,5,6,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:12.3,14.1,17.4,18.1/rA:45SS1P4O1OONCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s7;s7;s8;s9;s4s7;s1s12;s10;s11;s5;s6;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3586832 0.1339824 0.1178162 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= 75940 LenC2= 13238 LenP2D= 38286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.09D-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= 253 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1888.86314236523 -1888.27846490550 0.584677459731 -1889.04943043389 -0.770965528392 -1887.84323613813 1.206194295764 -1889.41425497460 -1.571018836475 -1889.40561617999 0.008638794615 -1889.43507202124 -0.029455841252 -1889.46271568561 -0.027643664369 -1889.46343960014 -0.000723914526 -1889.46350746668 -0.000067866548 -1889.46351593812 -0.000008471438 -1889.46356524634 -0.000049308221 -1889.46356463214 0.000000614201 -1889.46356610055 -0.000001468413 -1889.46356671271 -0.000000612159 -1889.46356694934 -0.000000236622 -1889.46356695568 -0.000000006342 -1889.46356695662 -0.000000000943 -1889.46356695659 0.000000000029 -1889.46356695662 -0.000000000025 -1889.46356695659 0.000000000029 -1889.46356696 21 1.882397815859e+03 -8.398619210899e+03 2.655870123784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234544 IEndB= 234544 NGot= 402653184 MDV= 402506303 LenX= 402506303 LenY= 402435106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.29D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.50D+02 4.81D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.44D+00 1.66D-01. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.77D-04 1.80D-03. 69 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.42D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.47D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.57D-15 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.700 3.647 204.551 11.406 10.649 177.005 499.446 13.057 344.989 38.043 59.265 328.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5018.300S 2017-11-21T23:28:09.000+01:00 -88.10391 -88.05857 -76.48566 -18.79474 -18.79165 -18.73705 -14.03915 -10.00603 -9.95856 -9.95550 -9.94997 -9.94135 -9.93409 -9.91214 -9.90054 -9.89973 -9.89847 -9.89626 -9.88916 -7.70318 -7.65910 -6.45624 -5.72691 -5.72261 -5.71157 -5.68547 -5.67192 -5.67143 -4.67286 -4.67236 -4.67159 -0.95555 -0.95047 -0.92380 -0.86214 -0.73723 -0.72702 -0.71168 -0.70079 -0.68702 -0.66611 -0.64129 -0.63883 -0.59729 -0.57451 -0.56102 -0.55563 -0.54234 -0.51406 -0.49080 -0.46544 -0.45882 -0.44797 -0.43092 -0.42609 -0.42234 -0.41806 -0.41229 -0.40630 -0.39468 -0.38241 -0.37653 -0.36989 -0.36274 -0.35457 -0.35158 -0.34896 -0.34718 -0.34262 -0.33670 -0.33089 -0.33019 -0.32456 -0.31887 -0.31459 -0.30876 -0.30596 -0.30398 -0.29393 -0.29183 -0.28975 -0.25324 -0.24477 -0.22144 -0.21168 -0.21094 -0.20562 -0.20356 -0.09551 -0.03710 -0.02442 -0.02175 -0.01282 0.02333 0.06230 0.06781 0.07926 0.08037 0.08387 0.08799 0.09010 0.09610 0.10074 0.10841 0.11195 0.11868 0.11979 0.12366 0.13166 0.13880 0.15265 0.15409 0.15638 0.15980 0.16425 0.16482 0.16636 0.16982 0.17504 0.17613 0.17943 0.18480 0.18694 0.18914 0.19030 0.19122 0.19365 0.19799 0.21327 0.21630 0.22619 0.23827 0.24214 0.24954 0.25621 0.26138 0.26395 0.27098 0.27443 0.27586 0.27862 0.28139 0.29013 0.29396 0.30074 0.30310 0.31122 0.31366 0.32603 0.33078 0.33399 0.33633 0.35027 0.35132 0.37717 0.39326 0.39652 0.40048 0.40388 0.42132 0.42838 0.43052 0.44242 0.45045 0.46195 0.47603 0.48270 0.49473 0.50413 0.50865 0.54731 0.55783 0.56648 0.58226 0.58929 0.60012 0.61205 0.63119 0.65668 0.67038 0.67864 0.69508 0.73205 0.75455 0.76857 0.78758 0.80365 0.81309 0.82107 0.82655 0.85468 0.85879 0.86606 0.87312 0.88219 0.90245 0.91616 0.92346 0.93768 0.95856 0.96249 0.96597 0.96893 0.98472 1.00564 1.02175 1.02937 1.04218 1.04746 1.05307 1.06315 1.07306 1.07507 1.08041 1.09064 1.10173 1.10274 1.10902 1.11248 1.11767 1.14416 1.15935 1.18125 1.19317 1.20866 1.23639 1.24211 1.26696 1.32634 1.35100 1.47961 1.50302 1.52116 1.64294 1.68690 4.61865 4.67959 4.71257 5.11899 5.12583 5.14308 5.14966 5.21386 5.25886 6.28062 7.29067 7.36582 22.41376 22.47269 22.48318 22.48554 22.50873 22.58337 22.60706 22.61221 22.61307 22.62146 22.64457 22.66091 31.50509 41.42967 41.49670 41.55597 166.64850 191.47980 191.59772 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 S S P O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.116977 -0.244744 0.560696 -0.272087 -0.490075 -0.474891 -0.117705 -0.350148 -0.377436 -0.346744 -0.339304 0.279338 -0.769491 -0.680229 -0.674967 -0.201175 -0.219448 -0.657694 -0.652566 0.254138 0.198637 0.228536 0.217454 0.188663 0.239164 0.206955 0.215244 0.295419 0.318028 0.221540 0.222727 0.204342 0.211787 0.227672 0.210648 0.229900 0.226134 0.235654 0.220250 0.212574 0.221985 0.236434 0.212649 0.225462 0.229694 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 S S P O O O N C C C C C C C C C C C C 0.116977 -0.244744 0.560696 -0.272087 -0.490075 -0.474891 -0.117705 0.102627 0.068553 0.081083 0.082895 0.279338 -0.156043 -0.031620 -0.024859 0.254859 0.236457 0.013299 0.015239 0.00000 1.21519576e+00 1.79648040e+00 2.12563257e+00 2.88700326e+02 3.64731133e+00 2.04550928e+02 1.14062016e+01 1.06492637e+01 1.77004907e+02 -5.6956 -2.6831 0.0010 0.0024 0.0028 7.1451 9.5781 16.4825 24.3956 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 7.0167 16.2952 24.3591 30.4162 38.6947 39.9999 48.4920 53.7857 63.5414 70.3692 81.3346 82.9013 93.8027 101.7619 120.6676 125.9071 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