Gaussian 09 GINC-KIMIK2073 CBGUSER 000278181 EM64L-G09RevD.01 25-Mar-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 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,11,16,17,9,10,14,15,7,8,12,13,6,5,2,3,4,1/E:(1,2)(6,7)(10,11)(17,18)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:40SOO1O1NCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s6;s1s12;s12;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30828.inp" -scrdir="/scratch/" chk=000278181.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 000278181 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 32 16 16 16 14 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 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 4 5 13 6 30 18 19 7 8 12 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 14 15 16 31 17 32 17 33 34 35 36 37 38 39 40 1.4502 1.464 1.7526 1.7501 1.4374 0.9947 1.4859 1.4849 1.5402 1.5413 1.5378 1.5335 1.1063 1.1082 1.5324 1.1033 1.1171 1.5348 1.109 1.1053 1.5338 1.1051 1.1114 1.1059 1.106 1.402 1.4034 1.399 1.396 1.0904 1.3979 1.0972 1.3976 1.0902 1.0883 1.1019 1.1046 1.1036 1.1076 1.1022 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 1 18 2 2 2 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 30 18 19 19 7 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 123.4749 104.9846 109.9022 104.0844 109.3914 102.7515 113.3286 113.6647 114.463 112.3174 110.4768 104.1359 106.6331 113.8487 111.6398 109.6156 111.2982 110.0616 109.8043 110.3096 109.3437 105.8772 111.5857 110.1132 107.8828 110.8976 108.9248 107.2854 111.0209 109.6415 109.8749 109.4564 110.3673 106.3682 111.9848 109.7644 108.5505 110.4177 109.6498 106.2948 110.4784 110.1795 109.9088 110.1697 109.8902 106.1244 121.5822 118.7955 119.6118 120.4697 119.993 119.5353 120.5031 119.8901 119.6067 120.7357 120.7389 118.5254 119.8883 119.9957 120.1158 119.6864 120.033 120.2804 109.9626 113.838 109.5617 108.3191 107.62 107.3277 109.8981 114.0447 109.3191 107.4007 107.7018 108.2724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 5 5 30 30 30 1 1 1 19 19 19 1 1 1 18 18 18 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 6 6 14 14 6 6 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 19 18 19 18 19 12 15 12 15 12 15 7 8 12 35 36 37 35 36 37 38 39 40 38 39 40 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 14 13 14 13 14 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -14.4428 116.4665 -145.4262 -14.5169 100.5107 -128.58 -62.8921 116.5984 75.6392 -104.8703 -174.23 5.2605 31.6654 154.2889 -89.8273 -174.4665 63.7924 -56.3771 53.5727 -68.1684 171.6621 44.2675 -76.3797 162.273 175.829 55.1818 -66.1655 66.0173 -56.5961 -172.7677 -50.7335 -173.3468 70.4815 -175.5019 61.8848 -54.2869 -71.0755 165.3238 48.5382 49.3065 -74.2941 168.9203 175.1509 51.5503 -65.2353 -14.6109 166.5711 -135.362 45.8201 97.5408 -81.2771 54.9036 -66.163 177.2734 177.374 56.3075 -60.2561 -66.5802 172.3533 55.7897 -52.368 -175.3811 68.8297 70.7874 -52.2258 -168.015 -171.364 65.6228 -50.1664 -58.5246 63.4394 -179.958 62.6509 -175.3851 -58.7826 179.3917 -58.6443 57.9583 57.4283 -64.5415 178.8727 -179.9289 58.1013 -58.4845 -63.1328 174.8974 58.3116 -1.6961 178.8111 177.1124 -2.3804 -179.5279 0.4124 1.6304 -178.4293 -177.9821 2.0189 1.5132 -178.4858 0.0223 179.8719 -179.9182 -0.0686 0.1379 179.9855 -179.8631 -0.0155 -0.9078 179.245 179.2428 -0.6044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11767 LenP2D= 37334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.05D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00381 0.00478 0.00505 0.00560 0.00601 0.00674 0.00969 0.01487 0.01799 0.01840 0.02047 0.02077 0.02107 0.02123 0.02127 0.02141 0.02174 0.02279 0.02515 0.03778 0.03997 0.04186 0.04730 0.04780 0.05020 0.05183 0.05485 0.05818 0.06044 0.06317 0.06886 0.06978 0.07539 0.07695 0.07916 0.08031 0.08064 0.08081 0.08137 0.08223 0.08342 0.08444 0.09357 0.10960 0.11991 0.12020 0.12317 0.12831 0.13726 0.14977 0.15797 0.15850 0.15916 0.15968 0.16003 0.16015 0.16053 0.16060 0.16112 0.16417 0.16626 0.17116 0.17712 0.18592 0.19769 0.20051 0.21496 0.22031 0.22558 0.23627 0.25958 0.27268 0.27538 0.27803 0.27965 0.28946 0.29104 0.29484 0.31392 0.31981 0.32519 0.32712 0.32855 0.32970 0.33030 0.33055 0.33090 0.33113 0.33150 0.33198 0.33316 0.33454 0.33472 0.33507 0.33527 0.33691 0.34048 0.34679 0.34909 0.34954 0.35150 0.36237 0.40610 0.42341 0.43104 0.44872 0.45834 0.45979 0.49378 0.50546 0.58440 0.89507 1.33413 RFO step: Lambda=-8.26992492D-07. 1 2 3 0.00197576 0.00000232 0.00000000 0.00000158 0.00000018 0.00000018 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 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 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 3.06474 3.13436 3.66454 3.63468 2.76862 1.90446 2.81277 2.81181 2.95459 2.94075 2.93646 2.92282 2.09202 2.09504 2.92028 2.09030 2.08885 2.92139 2.09230 2.09231 2.92351 2.09245 2.08831 2.09960 2.09191 2.68356 2.69387 2.66619 2.66303 2.06599 2.66328 2.06653 2.66580 2.06998 2.06829 2.08881 2.09773 2.08411 2.08440 2.09558 2.08901 2.08090 1.83578 1.96911 1.86502 1.94254 1.72785 1.91666 1.88172 1.88960 1.98400 1.93856 1.81017 1.93408 1.92424 1.90189 1.95413 1.95119 1.90316 1.89309 1.92670 1.91450 1.87323 1.93851 1.93008 1.88831 1.89277 1.93107 1.88250 1.94664 1.90690 1.90528 1.90559 1.93074 1.86685 1.94301 1.90742 1.89588 1.92516 1.91348 1.87749 1.93537 1.90923 1.92107 1.91074 1.92207 1.86395 2.20856 2.07947 1.99492 2.15970 1.95608 2.16720 2.14669 2.06896 2.06742 2.08042 2.08260 2.11949 2.09943 2.08556 2.09815 2.07585 2.09242 2.11490 1.86495 1.98491 1.90199 1.90780 1.89501 1.90706 1.91806 1.97978 1.86381 1.90586 1.88788 1.90604 0.67060 2.82402 -1.55736 0.59606 2.70802 -1.42175 -1.74707 1.37388 0.64591 -2.51633 2.60314 -0.55910 0.65411 2.72084 -1.46257 -2.81883 1.35772 -0.77436 1.36954 -0.73709 -2.86917 1.04252 -1.09635 3.08631 3.13287 0.99400 -1.10653 1.04170 -1.09362 -3.12834 -0.95481 -3.09013 1.15834 -3.10603 1.04183 -0.99289 -1.10465 3.07612 1.01800 0.97194 -1.13047 3.09459 3.09241 0.98999 -1.06813 0.48462 -2.68169 -1.65353 1.46335 2.49638 -0.66992 0.95631 -1.15203 3.09518 3.07810 0.96977 -1.06621 -1.14438 3.03047 0.99449 -0.99721 -3.12810 1.11137 1.12714 -1.00376 -3.04746 -3.09467 1.05763 -0.98608 -0.96199 1.14711 -3.09319 1.14711 -3.02698 -0.98409 -3.08619 -0.97709 1.06580 0.98442 -1.12379 3.11504 3.10501 0.99680 -1.04756 -1.11381 3.06117 1.01681 0.02191 -3.09656 -3.09600 0.06872 3.11718 -0.00775 -0.04620 3.11206 3.11628 0.01364 -0.04607 3.13449 0.00221 -3.12991 3.12715 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0.00035 0.00047 -0.00085 -0.00104 -0.00092 -0.00287 -0.00260 -0.00279 -0.00149 -0.00122 -0.00141 0.00043 0.00055 0.00033 0.00001 0.00013 -0.00008 0.00051 0.00063 0.00041 -0.00036 -0.00045 -0.00034 -0.00016 -0.00025 -0.00014 -0.00085 -0.00093 -0.00083 -0.00021 -0.00046 -0.00019 -0.00044 0.00041 0.00017 0.00059 0.00078 0.00077 0.00041 0.00060 0.00059 0.00072 0.00091 0.00089 -0.00021 -0.00051 -0.00060 -0.00008 -0.00038 -0.00047 -0.00029 -0.00059 -0.00067 -0.00071 -0.00061 -0.00046 -0.00079 -0.00069 -0.00053 -0.00089 -0.00079 -0.00063 0.00043 0.00048 0.00024 0.00057 0.00062 0.00037 0.00075 0.00080 0.00056 0.00043 -0.00006 0.00067 0.00018 -0.00003 0.00004 -0.00023 -0.00017 -0.00040 -0.00024 0.00004 0.00020 0.00006 0.00010 -0.00001 0.00003 -0.00025 -0.00010 -0.00039 -0.00024 0.00019 0.00004 0.00015 0.00000 3.06511 3.13467 3.66188 3.63592 2.76834 1.90473 2.81300 2.81165 2.95529 2.94094 2.93631 2.92282 2.09196 2.09497 2.92031 2.09023 2.08888 2.92139 2.09227 2.09235 2.92365 2.09244 2.08830 2.09956 2.09190 2.68330 2.69420 2.66622 2.66292 2.06604 2.66336 2.06648 2.66592 2.06999 2.06829 2.08869 2.09768 2.08426 2.08452 2.09559 2.08888 2.08047 1.83543 1.96912 1.86541 1.94266 1.72829 1.91680 1.88234 1.89025 1.98423 1.93862 1.81060 1.93431 1.92401 1.90152 1.95405 1.95104 1.90309 1.89306 1.92672 1.91451 1.87346 1.93860 1.93015 1.88835 1.89275 1.93102 1.88236 1.94664 1.90693 1.90536 1.90542 1.93084 1.86681 1.94302 1.90738 1.89575 1.92541 1.91323 1.87764 1.93502 1.90924 1.92112 1.91100 1.92202 1.86405 2.20925 2.07903 1.99467 2.15993 1.95562 2.16745 2.14683 2.06876 2.06748 2.08036 2.08301 2.11914 2.09939 2.08564 2.09812 2.07580 2.09253 2.11485 1.86528 1.98437 1.90176 1.90804 1.89490 1.90738 1.91773 1.97934 1.86402 1.90608 1.88800 1.90629 0.67059 2.82505 -1.55687 0.59759 2.70807 -1.42065 -1.74965 1.37174 0.64282 -2.51898 2.60073 -0.56107 0.65637 2.72311 -1.46003 -2.81829 1.35808 -0.77389 1.36869 -0.73813 -2.87010 1.03965 -1.09895 3.08352 3.13138 0.99278 -1.10794 1.04213 -1.09307 -3.12800 -0.95480 -3.09000 1.15825 -3.10552 1.04246 -0.99247 -1.10501 3.07568 1.01766 0.97178 -1.13072 3.09445 3.09156 0.98906 -1.06896 0.48441 -2.68214 -1.65372 1.46292 2.49679 -0.66976 0.95690 -1.15125 3.09594 3.07852 0.97037 -1.06562 -1.14366 3.03138 0.99539 -0.99743 -3.12862 1.11077 1.12706 -1.00414 -3.04793 -3.09496 1.05704 -0.98676 -0.96270 1.14650 -3.09365 1.14632 -3.02766 -0.98462 -3.08707 -0.97787 1.06517 0.98485 -1.12330 3.11527 3.10558 0.99742 -1.04719 -1.11306 3.06197 1.01736 0.02234 -3.09661 -3.09533 0.06890 3.11715 -0.00771 -0.04643 3.11190 3.11588 0.01340 -0.04603 3.13468 0.00226 -3.12981 3.12714 -0.00493 -0.00375 -3.14064 3.09789 -0.03900 0.02438 -3.12198 -3.12681 0.01002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000040 0.009757 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.294171e-06 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 1 1 1 1 2 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 4 5 13 6 30 18 19 7 8 12 9 20 21 10 22 23 11 24 25 11 26 27 28 29 13 14 15 16 31 17 32 17 33 34 35 36 37 38 39 40 1.6218 1.6586 1.9392 1.9234 1.4651 1.0078 1.4885 1.4879 1.5635 1.5562 1.5539 1.5467 1.107 1.1086 1.5453 1.1061 1.1054 1.5459 1.1072 1.1072 1.5471 1.1073 1.1051 1.1111 1.107 1.4201 1.4255 1.4109 1.4092 1.0933 1.4093 1.0936 1.4107 1.0954 1.0945 1.1054 1.1101 1.1029 1.103 1.1089 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 3 3 3 4 4 5 6 1 1 18 2 2 2 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 6 6 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 5 5 5 35 35 36 5 5 5 38 38 39 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 4 5 13 5 13 13 30 18 19 19 7 8 12 8 12 12 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 13 14 14 12 15 15 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.2267 105.1826 112.8215 106.8581 111.2996 98.9988 109.8166 107.8147 108.2661 113.6746 111.071 103.7152 110.8147 110.2511 108.9704 111.9636 111.7951 109.0432 108.4662 110.392 109.6926 107.3281 111.0684 110.5856 108.1921 108.4478 110.6423 107.8594 111.5343 109.2572 109.1643 109.1823 110.6235 106.9626 111.3264 109.2869 108.6259 110.3033 109.6342 107.5722 110.8885 109.3908 110.0691 109.4775 110.1262 106.7966 126.5412 119.1451 114.3003 123.7418 112.0753 124.1715 122.9961 118.5429 118.4543 119.1992 119.3243 121.4377 120.2884 119.4941 120.2153 118.9376 119.8868 121.1751 106.8539 113.7269 108.9761 109.309 108.576 109.2663 109.8969 113.433 106.7887 109.1976 108.1677 109.2082 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 3 3 4 4 13 13 3 3 4 4 5 5 30 30 30 1 1 1 19 19 19 1 1 1 18 18 18 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 7 7 8 8 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 6 6 14 14 6 6 13 13 1 1 12 12 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 18 19 18 19 18 19 12 15 12 15 12 15 7 8 12 35 36 37 35 36 37 38 39 40 38 39 40 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 13 14 13 14 13 14 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 1 15 1 15 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 38.4228 161.8042 -89.2299 34.1515 155.1582 -81.4604 -100.0996 78.7174 37.0079 -144.175 149.1487 -32.0343 37.4775 155.8926 -83.7989 -161.5073 77.7917 -44.3676 78.4687 -42.2323 -164.3916 59.7318 -62.8162 176.8324 179.5001 56.952 -63.3994 59.6853 -62.6597 -179.2404 -54.7065 -177.0515 66.3678 -177.9625 59.6926 -56.8882 -63.2917 176.2489 58.3271 55.6882 -64.7712 177.307 177.1818 56.7224 -61.1994 27.7665 -153.6493 -94.7401 83.844 143.032 -38.3838 54.7923 -66.0064 177.3406 176.3624 55.5637 -61.0893 -65.5681 173.6332 56.9803 -57.1361 -179.2272 63.6769 64.5802 -57.5109 -174.6068 -177.3114 60.5975 -56.4984 -55.118 65.7246 -177.2268 65.7245 -173.4329 -56.3843 -176.8254 -55.9829 61.0658 56.403 -64.3883 178.4784 177.904 57.1127 -60.0206 -63.8166 175.3921 58.2589 1.2553 -177.4196 -177.3878 3.9372 178.6013 -0.4439 -2.6468 178.308 178.5494 0.7818 -2.6395 179.5928 0.1264 -179.3305 179.1724 -0.2845 -0.2004 -179.9397 177.5184 -2.2208 1.3856 -178.8786 -179.1614 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2196999999998 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6.695450 5.664753 1.102862 3.414401 6.149440 7.502119 8.154015 7.306227 7.379355 8.428114 9.289067 7.947194 9.465470 9.587945 4.987177 7.642556 3.561283 7.726775 6.066121 1.792986 1.804571 0.000000 2.940728 4.969037 4.429982 3.141011 2.132542 4.688602 4.498805 6.175960 5.792500 7.157250 7.042210 3.887172 3.018331 4.591936 3.141871 4.672829 4.042129 3.437758 1.103015 3.604810 4.706790 6.422541 6.574064 5.886329 6.022451 8.165738 7.254348 7.278928 7.938211 4.429285 5.459987 3.078856 5.574256 4.608307 3.815172 3.734070 4.231615 0.000000 3.024800 5.169418 4.308294 2.667337 2.180842 5.333914 5.057325 6.889581 6.019998 7.602518 7.423736 4.939024 4.049552 5.955177 4.462300 6.250366 5.605460 2.786493 1.108933 4.017219 5.562234 7.358786 7.288382 5.807034 6.196023 8.683085 7.467805 7.871255 8.153430 4.359629 6.780412 4.205335 7.225656 6.204261 3.322308 2.530907 3.709101 1.802997 0.000000 3.772987 6.328287 4.901267 4.102176 2.094332 6.298133 6.184632 7.805226 7.379165 8.763159 8.689990 5.478500 4.364073 6.204742 4.182678 6.086064 5.160528 2.733134 1.105455 5.229120 6.472932 8.129343 8.100514 7.319905 7.579493 9.791043 8.736498 9.002273 9.532076 5.683696 7.144789 3.641120 6.957851 5.456700 2.662809 2.967843 3.768496 1.788589 1.805101 0.000000 0.5329734 0.2537257 0.2055854 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= 233 233 233 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11653 LenP2D= 36759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1222.48938712958 -1222.39309742616 0.096289703420 -1222.87682593989 -0.483728513736 -1223.06105086057 -0.184224920680 -1223.14796040552 -0.086909544948 -1223.15737002681 -0.009409621291 -1223.15970192657 -0.002331899753 -1223.16016879577 -0.000466869205 -1223.16019114208 -0.000022346307 -1223.16019633401 -0.000005191936 -1223.16038462740 -0.000188293386 -1223.16038754855 -0.000002921154 -1223.16038679780 0.000000750756 -1223.16038768828 -0.000000890486 -1223.16038769989 -0.000000011609 -1223.16038770189 -0.000000001992 -1223.16038770211 -0.000000000221 -1223.16038770212 -0.000000000017 -1223.16038770211 0.000000000016 -1223.16038770 19 1.219866685243e+03 -6.449266281325e+03 2.216880896404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27499696e-02 -1.52774096e+00 -5.71494278e-02 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 16 8 8 8 7 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 0.062837863 -0.077477561 -0.004752860 -0.030636946 0.015542147 0.014582961 -0.052655071 0.099153481 -0.145666848 -0.001125572 0.049650389 0.163496221 0.053333207 0.004234365 -0.003614442 0.003162850 -0.012156298 -0.005043201 -0.004967231 -0.005022845 0.000141583 0.003299228 0.003471640 -0.011074090 -0.004589045 0.001845019 0.005216967 -0.000944988 0.007928937 -0.003008314 -0.005699701 0.005096925 -0.000197619 -0.019985060 0.005816018 0.001208250 -0.007633470 -0.051383301 -0.005799691 -0.001162747 -0.002795335 -0.001177002 0.018252427 -0.001862700 -0.001052143 -0.003558705 -0.010913210 -0.002200952 0.003997593 -0.004668656 -0.000254798 -0.004864697 -0.006570127 -0.005749560 -0.001746620 -0.007910746 0.011192692 0.003092217 -0.000366025 0.000909080 -0.001317766 0.002362704 0.000206084 -0.001851394 -0.002916280 -0.000016861 -0.003620188 -0.005214228 0.004720931 -0.000395496 0.000213289 -0.001058259 -0.000321675 -0.001146988 0.001082541 -0.000116309 -0.000466640 -0.001641994 -0.000929428 -0.002941678 0.000056972 -0.000082278 -0.003260002 -0.000651768 -0.000688573 0.000711230 0.000324566 0.002374973 -0.001831837 -0.004158204 -0.001862897 -0.000514484 -0.000243590 -0.002910056 0.004450895 0.000215963 -0.000959131 -0.003641058 -0.000530384 0.003647396 -0.002624694 -0.000248000 0.001223744 -0.002285463 0.003925155 -0.001257777 0.002856627 0.001379494 0.000329139 0.000599859 -0.001010954 0.000668287 0.001105446 -0.004172315 -0.001419051 0.005264843 -0.002441660 0.001082948 -0.002333655 -0.002893949 0.163496221 0.026160337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1223.24978041566 -1223.24980830147 -0.000027885802 -1223.24980489303 0.000003408432 -1223.24980875477 -0.000003861740 -1223.24980888151 -0.000000126738 -1223.24980889285 -0.000000011342 -1223.24980891415 -0.000000021296 -1223.24980891480 -0.000000000653 -1223.24980891482 -0.000000000019 -1223.24980891484 -0.000000000023 -1223.24980891 10 1.218032132171e+03 -6.307695124232e+03 2.147182549229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.294139 -18.768990 -18.767667 -18.737048 -14.047473 -9.968865 -9.966338 -9.947000 -9.934916 -9.933896 -9.931058 -9.930111 -9.929283 -9.927897 -9.893868 -9.889432 -9.886034 -9.884250 -9.879778 -7.885178 -5.905173 -5.903538 -5.902016 -0.971908 -0.916121 -0.877683 -0.845701 -0.809069 -0.744243 -0.719498 -0.710441 -0.667543 -0.660815 -0.656229 -0.642992 -0.579109 -0.573986 -0.550936 -0.542422 -0.528664 -0.495202 -0.485939 -0.463900 -0.440931 -0.437281 -0.427325 -0.424682 -0.422438 -0.417294 -0.402543 -0.396173 -0.392322 -0.385990 -0.369569 -0.366324 -0.361138 -0.352771 -0.347478 -0.344170 -0.341257 -0.331742 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74108 1.22729 0.97902 1.00410 1.13127 0.66760 1.79688 1.79657 1.79612 0.21049 0.20948 0.20856 0.68138 0.69049 0.69462 0.52925 0.47349 0.30527 1.13232 0.85944 0.93729 0.94322 1.25627 1.01300 1.17820 0.46096 0.27307 0.42283 1.13288 0.85886 0.98193 1.02371 1.19221 1.17631 0.88584 0.47800 0.46222 0.32019 1.13281 0.85898 0.97076 1.01792 1.12038 1.12551 1.02658 0.44859 0.45515 0.41117 1.15990 0.83035 0.86702 0.84202 0.81082 1.09216 0.95409 0.20846 0.35388 0.15518 1.17449 0.81378 0.73341 0.58600 0.86958 0.74581 0.88214 0.02850 -0.02926 0.02987 1.17430 0.81413 0.72170 0.65359 0.90633 0.90390 0.84799 0.16321 0.20763 0.11174 1.17429 0.81413 0.72423 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-0.000008861 262.2196999999998 AuxInfo=1/0/N:18,19,11,16,17,9,10,14,15,7,8,12,13,6,5,2,3,4,1/E:(1,2)(6,7)(10,11)(17,18)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:40SOO1O1NCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s6;s1s12;s12;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278181 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,11,16,17,9,10,14,15,7,8,12,13,6,5,2,3,4,1/E:(1,2)(6,7)(10,11)(17,18)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:40SOO1O1NCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s6;s1s12;s12;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32265.inp" -scrdir="/scratch/" chk=000278181-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 000278181 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 32 16 16 16 14 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 31.9720718 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000476 0.000128 0.083501 0.027313 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.249809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.2306457433 240 552 240 76 76 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 40 40 40 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,11,16,17,9,10,14,15,7,8,12,13,6,5,2,3,4,1/E:(1,2)(6,7)(10,11)(17,18)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:40SOO1O1NCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s6;s1s12;s12;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939123 0.000000 1.621793 3.431225 0.000000 1.658629 2.651956 2.829856 0.000000 1.939189 4.819271 2.835131 2.894309 0.000000 3.431756 1.465091 4.297140 3.269751 5.060829 0.000000 4.076664 2.497625 5.272492 3.373354 5.412222 1.563500 0.000000 4.806652 2.376826 5.373698 4.735767 6.498428 1.556175 2.559407 0.000000 5.152301 3.008169 6.167979 4.125665 6.609935 2.575370 1.546692 2.989045 0.000000 5.723797 2.882248 6.229123 5.272030 7.503708 2.557100 2.980636 1.545345 2.547309 0.000000 6.139286 3.532459 6.942794 5.351447 7.751354 3.004890 2.556853 2.553509 1.545934 1.547057 0.000000 2.958096 2.485778 3.925775 3.443116 4.247290 1.553907 2.537468 2.577823 3.927475 3.944526 4.425598 0.000000 1.923392 2.989761 2.957936 2.961102 2.937121 2.656868 3.495905 3.860693 4.893780 5.146231 5.626654 1.420076 0.000000 4.225369 3.761328 5.131755 4.807985 5.206955 2.569910 3.307487 2.970876 4.682177 4.451933 4.909300 1.425537 2.390587 0.000000 2.780248 4.370065 3.561187 4.088253 2.955151 3.959584 4.734291 4.994000 6.204212 6.393147 6.897680 2.501582 1.410887 2.803550 0.000000 4.694634 4.934728 5.527419 5.583052 5.234039 3.891922 4.578842 4.328840 6.023516 5.837056 6.308204 2.491194 2.780216 1.409214 2.429038 0.000000 4.127266 5.188732 4.871805 5.299533 4.272500 4.449025 5.183607 5.186329 6.691204 6.688594 7.192221 2.897107 2.432479 2.445643 1.409345 1.410682 0.000000 2.782459 5.645069 2.988489 3.568789 1.488454 6.179443 6.582148 7.584840 7.617850 8.474468 8.779852 5.524694 4.215238 6.570255 4.233212 6.604932 5.570560 0.000000 2.789838 5.236813 4.081522 3.022615 1.487946 5.251456 5.167858 6.776176 6.343178 7.690436 7.642546 4.543343 3.483223 5.413135 3.597347 5.494650 4.702087 2.491605 0.000000 3.539983 2.767597 4.921314 2.638848 4.640341 2.190797 1.107049 3.513735 2.193412 3.977080 3.517449 2.758019 3.284149 3.698193 4.479071 4.777443 5.117488 5.787571 4.221262 0.000000 4.779858 3.436604 6.050450 4.262650 5.910066 2.184425 1.108650 2.832875 2.185636 3.402442 2.846847 2.726242 3.819714 3.003023 4.849125 4.205449 5.010874 7.205367 5.547817 1.784871 0.000000 5.473031 3.360792 6.172916 5.469383 6.993714 2.203566 2.847928 1.106140 3.392718 2.166440 2.814510 2.809561 4.212044 2.662233 5.159969 3.969786 5.063284 8.201646 7.160226 3.858420 2.673528 0.000000 4.839124 2.572038 5.092288 5.060486 6.581835 2.172003 3.506756 1.105370 3.987258 2.194154 3.516140 2.807859 3.903129 3.165676 4.921246 4.353254 5.109927 7.577412 7.088432 4.336227 3.830825 1.787552 0.000000 4.885047 2.716944 5.746586 3.686735 6.425199 2.859703 2.178931 3.411493 1.107199 2.828079 2.177296 4.274094 5.028830 5.270264 6.409720 6.593656 7.094366 7.253119 6.254107 2.494308 3.094181 4.081959 4.230502 0.000000 5.844304 4.025273 6.995164 4.670787 7.098568 3.526768 2.177731 3.987447 1.107204 3.513069 2.195813 4.711037 5.616801 5.359364 6.860046 6.632071 7.307373 8.118261 6.608839 2.528322 2.491803 4.209254 5.030913 1.779633 0.000000 6.699797 3.867396 7.092715 6.348191 8.492592 3.512760 3.988162 2.178192 3.510701 1.107278 2.192773 4.748195 6.002232 5.028652 7.164411 6.357556 7.319356 9.467071 8.728344 5.028795 4.234251 2.475441 2.528689 3.836839 4.360474 0.000000 5.474656 2.535939 5.781692 4.953118 7.344580 2.810175 3.371137 2.167989 2.818089 1.105088 2.182552 4.257125 5.250037 5.028343 6.565564 6.386105 7.058635 8.151731 7.638637 4.182851 4.062665 3.072551 2.491117 2.648615 3.837582 1.784974 0.000000 6.708566 4.288055 7.621156 6.025628 8.203081 3.420901 2.844559 2.830890 2.182865 2.184974 1.111059 4.610908 5.918660 4.781278 7.069215 6.122384 7.158648 9.349095 8.004892 3.858208 2.685437 2.639033 3.844239 3.092173 2.503830 2.508455 3.097230 0.000000 6.965651 4.285436 7.689090 6.035090 8.606447 4.007471 3.515276 3.513399 2.188572 2.190293 1.106994 5.482263 6.631082 6.011330 7.938020 7.412367 8.282729 9.545890 8.477076 4.356681 3.856148 3.820034 4.358759 2.492593 2.544651 2.535000 2.512396 1.780654 0.000000 2.499655 1.007798 3.206876 1.756943 4.285951 2.040406 2.538404 3.245749 3.027397 3.613179 3.931495 2.876744 3.059143 4.256218 4.443718 5.345180 5.431426 5.032445 4.580749 2.409876 3.582179 4.148717 3.562248 2.543527 3.885370 4.665895 3.213735 4.723938 4.607317 0.000000 5.120299 4.084656 6.007477 5.486583 6.217360 2.733669 3.301376 2.633845 4.468547 4.009788 4.409135 2.171809 3.390424 1.093273 3.896552 2.156211 3.424504 7.578403 6.329831 3.953708 2.784223 1.953436 2.977191 5.209722 5.108209 4.426042 4.780028 4.091139 5.495753 4.687666 0.000000 2.795130 5.002376 3.383057 4.253567 2.366522 4.823401 5.551518 5.944502 6.984163 7.286104 7.786125 3.472719 2.167429 3.896268 1.093562 3.432789 2.188568 3.473790 3.241271 5.141539 5.756974 6.197358 5.826400 7.074397 7.613015 8.095568 7.349761 8.029923 8.792382 4.929787 4.989423 0.000000 5.789439 5.879335 6.591484 6.646154 6.252408 4.738828 5.335884 4.934406 6.718378 6.410478 6.853489 3.470290 3.875375 2.169266 3.426648 1.095385 2.178343 7.625938 6.446485 5.625369 4.790982 4.366254 4.955641 7.392399 7.268789 6.794586 7.073800 6.511904 7.949360 6.346601 2.469425 4.349641 0.000000 4.948391 6.251630 5.579698 6.210820 4.762696 5.543174 6.246223 6.237031 7.764637 7.753356 8.263437 3.991450 3.426409 3.444056 2.172878 2.187792 1.094491 5.961065 5.203148 6.135573 6.020439 6.059729 6.107830 8.175850 8.346251 8.344934 8.131598 8.186542 9.358469 6.469650 4.333560 2.525401 2.528542 0.000000 3.742004 6.660675 3.929117 4.590771 2.095551 7.086060 7.460741 8.489334 8.571376 9.456693 9.746815 6.279684 4.911269 7.184427 4.639082 7.024395 5.857330 1.105353 2.861910 6.640744 7.990753 9.032996 8.469292 8.266272 9.027377 10.438955 9.185121 10.256624 10.546591 6.077845 8.230129 3.716553 7.978905 6.057022 0.000000 3.168678 5.783928 3.449625 3.434438 2.185736 6.433691 6.661539 7.882193 7.529181 8.601321 8.783555 6.011181 4.827435 7.164777 5.075481 7.355945 6.433020 1.110072 2.693144 5.787384 7.368380 8.560796 7.964748 7.056359 7.947377 9.635956 8.205330 9.420101 9.456751 5.026893 8.110688 4.435067 8.399786 6.905675 1.807077 0.000000 2.774635 5.486943 2.358464 3.795552 2.121175 6.179354 6.814124 7.463732 7.804565 8.352067 8.838039 5.560569 4.261837 6.637082 4.309645 6.695450 5.664753 1.102862 3.414401 6.149440 7.502119 8.154015 7.306226 7.379355 8.428114 9.289067 7.947194 9.465470 9.587946 4.987178 7.642556 3.561283 7.726776 6.066122 1.792986 1.804571 0.000000 2.940728 4.969037 4.429982 3.141010 2.132542 4.688603 4.498805 6.175960 5.792500 7.157251 7.042210 3.887172 3.018331 4.591936 3.141872 4.672829 4.042129 3.437758 1.103014 3.604810 4.706790 6.422542 6.574064 5.886329 6.022451 8.165739 7.254349 7.278929 7.938212 4.429285 5.459988 3.078856 5.574257 4.608308 3.815171 3.734069 4.231614 0.000000 3.024799 5.169418 4.308293 2.667337 2.180841 5.333915 5.057325 6.889581 6.019998 7.602517 7.423737 4.939024 4.049552 5.955177 4.462300 6.250365 5.605460 2.786492 1.108933 4.017220 5.562234 7.358787 7.288381 5.807034 6.196023 8.683085 7.467805 7.871255 8.153431 4.359629 6.780411 4.205335 7.225656 6.204262 3.322307 2.530906 3.709100 1.802996 0.000000 3.772988 6.328288 4.901268 4.102176 2.094333 6.298134 6.184633 7.805227 7.379166 8.763160 8.689990 5.478501 4.364074 6.204742 4.182679 6.086064 5.160528 2.733134 1.105456 5.229121 6.472933 8.129344 8.100514 7.319906 7.579493 9.791044 8.736499 9.002274 9.532077 5.683697 7.144789 3.641121 6.957851 5.456701 2.662808 2.967843 3.768497 1.788588 1.805102 0.000000 C14H21NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,11,16,17,9,10,14,15,7,8,12,13,6,5,2,3,4,1/E:(1,2)(6,7)(10,11)(17,18)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,17.1,18.1/rA:40SOO1O1NCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s6;s1s12;s12;s13;s14;s15s16;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5329734 0.2537257 0.2055854 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= 12880 NPrTT= 64007 LenC2= 11653 LenP2D= 36759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.98D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1222.53169348672 -1221.75593132766 0.775762159054 -1222.54079445826 -0.784863130593 -1222.33991598541 0.200878472849 -1222.98407256180 -0.644156576396 -1223.18800039847 -0.203927836666 -1223.20840418623 -0.020403787763 -1223.24774946441 -0.039345278173 -1223.24907175800 -0.001322293590 -1223.24952568057 -0.000453922575 -1223.24955831089 -0.000032630321 -1223.24956488723 -0.000006576335 -1223.24962553255 -0.000060645325 -1223.24962667297 -0.000001140419 -1223.24962519633 0.000001476644 -1223.24962778524 -0.000002588912 -1223.24962799975 -0.000000214507 -1223.24962801184 -0.000000012098 -1223.24962801302 -0.000000001178 -1223.24962801325 -0.000000000231 -1223.24962801325 0.000000000004 -1223.24962801328 -0.000000000030 -1223.24962801 22 1.218032878466e+03 -6.307696061454e+03 2.147182909231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 830000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.23D+02 6.24D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.41D+02 3.12D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.06D-01 9.94D-02. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.95D-04 1.09D-03. 71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.90D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.50D-12 1.74D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 6.88D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.678 1.079 200.564 -1.272 3.478 144.277 422.175 -16.854 391.379 9.524 19.502 308.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5199.700S 2018-03-25T19:07:05.000+02:00 -88.29414 -18.76898 -18.76768 -18.73706 -14.04747 -9.96886 -9.96633 -9.94699 -9.93492 -9.93389 -9.93105 -9.93010 -9.92928 -9.92788 -9.89386 -9.88942 -9.88602 -9.88424 -9.87977 -7.88518 -5.90517 -5.90354 -5.90202 -0.97191 -0.91613 -0.87768 -0.84570 -0.80906 -0.74423 -0.71950 -0.71044 -0.66754 -0.66081 -0.65623 -0.64299 -0.57911 -0.57398 -0.55093 -0.54242 -0.52866 -0.49520 -0.48593 -0.46390 -0.44092 -0.43728 -0.42731 -0.42468 -0.42244 -0.41729 -0.40254 -0.39617 -0.39232 -0.38599 -0.36957 -0.36632 -0.36113 -0.35277 -0.34748 -0.34417 -0.34125 -0.33174 -0.32713 -0.32441 -0.30010 -0.28445 -0.27043 -0.26699 -0.26523 -0.26047 -0.25765 -0.24849 -0.24512 -0.23842 -0.22908 -0.21375 -0.20858 -0.09774 -0.07837 -0.06185 -0.04961 -0.01050 0.01668 0.06952 0.07137 0.08180 0.08899 0.09607 0.10283 0.10379 0.11053 0.11784 0.11952 0.12370 0.12798 0.13248 0.13937 0.14557 0.15321 0.15783 0.16571 0.17219 0.17579 0.17714 0.17835 0.18210 0.18518 0.19340 0.20100 0.21211 0.21659 0.21904 0.22496 0.22862 0.23095 0.23697 0.24264 0.24416 0.25924 0.26353 0.27313 0.27769 0.28285 0.29252 0.30048 0.30757 0.32012 0.32178 0.32486 0.33292 0.33513 0.33900 0.35120 0.36087 0.36628 0.37076 0.37501 0.38426 0.39137 0.40030 0.40812 0.41699 0.42545 0.42683 0.43498 0.44125 0.46396 0.47792 0.48815 0.49319 0.49895 0.51429 0.52171 0.52526 0.54524 0.56630 0.58079 0.58904 0.59991 0.60928 0.61615 0.62946 0.63950 0.65906 0.67825 0.68530 0.70331 0.71740 0.72988 0.74010 0.76601 0.79357 0.80810 0.82590 0.83522 0.85498 0.87948 0.88043 0.88781 0.90873 0.92693 0.93777 0.95156 0.96126 0.97478 0.98073 0.99537 1.00097 1.01964 1.02868 1.04978 1.05936 1.07855 1.09257 1.10441 1.10867 1.11531 1.12355 1.13874 1.14755 1.16024 1.16511 1.18874 1.20812 1.22303 1.22808 1.26395 1.27635 1.29398 1.32364 1.35030 1.39242 1.40080 1.45188 1.46411 1.49002 1.58203 1.80856 5.11476 5.12767 5.21623 7.44414 22.30005 22.50424 22.51218 22.54964 22.56031 22.57159 22.61072 22.64268 22.65677 22.68142 22.68758 22.69455 22.70795 22.77152 31.44982 41.42529 41.45341 41.60457 191.69601 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 S O O O N 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 0.857081 -0.476652 -0.512162 -0.567820 -0.273768 0.166065 -0.504687 -0.462731 -0.393095 -0.402147 -0.393084 0.523239 -0.273141 -0.362482 -0.184716 -0.248894 -0.259504 -0.607108 -0.604333 0.242646 0.208587 0.175966 0.236392 0.216643 0.197299 0.191546 0.238346 0.183151 0.205478 0.368250 0.232606 0.308528 0.235554 0.243668 0.242545 0.225587 0.283638 0.252294 0.254934 0.236279 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 O O O N C C C C C C C C C C C C C C 0.857081 -0.108402 -0.512162 -0.567820 -0.273768 0.166065 -0.053454 -0.050373 0.020847 0.027745 -0.004454 0.523239 -0.273141 -0.129876 0.123812 -0.013340 -0.015836 0.144662 0.139175 0.00000 -4.90272905e-01 1.52458894e+00 1.76132424e+00 2.42678091e+02 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