Gaussian 09 GINC-KIMIK2070 CBGUSER 000102223 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.34669999999977 1 1 AuxInfo=1/0/N:18,19,10,11,20,21,22,23,14,15,16,17,9,7,8,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42SSNNC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5s6;s3;s4;s1s7;s2s8;s7;s8;s12;s13;s10;s11;s14;s15;s16s20;s17s21;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22306.inp" -scrdir="/scratch/" chk=000102223.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102223 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 5 12 6 13 5 7 10 6 8 11 9 9 12 14 13 15 24 18 25 26 19 27 28 16 17 20 29 21 30 22 31 23 32 33 34 35 36 37 38 22 39 23 40 41 42 1.6759 1.7271 1.7878 1.7918 1.2783 1.3766 1.4479 1.3961 1.4081 1.4503 1.4698 1.3423 1.3893 1.4021 1.413 1.3917 1.0868 1.5168 1.0956 1.0949 1.5148 1.0968 1.0959 1.4019 1.388 1.3983 1.0849 1.399 1.0848 1.3996 1.0852 1.3937 1.0851 1.0945 1.0946 1.0943 1.0947 1.0952 1.0944 1.3945 1.087 1.4007 1.0869 1.0872 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 12 4 4 13 5 5 6 3 3 3 18 18 25 4 4 4 19 19 27 1 1 7 2 2 8 7 7 20 8 8 21 12 12 22 13 13 23 10 10 10 33 33 34 11 11 11 36 36 37 14 14 22 15 15 23 16 16 20 17 17 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 12 13 7 10 10 8 11 11 3 9 9 4 9 9 12 14 14 13 15 15 6 24 24 18 25 26 25 26 26 19 27 28 27 28 28 7 16 16 8 17 17 20 29 29 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 20 41 41 21 42 42 90.1144 88.4733 112.6696 124.7159 122.6145 111.8445 128.0979 120.0574 115.5507 120.7428 123.7065 113.9207 117.9175 128.1618 112.7621 126.3173 120.9206 113.7745 127.3294 118.8961 125.6199 114.625 119.7523 111.3507 110.635 110.5153 109.3738 110.3422 104.4042 111.485 109.851 112.065 108.4139 110.4703 104.2539 108.9032 129.9544 121.1424 111.9869 125.9185 122.0946 118.1341 122.98 118.8834 119.4339 122.1804 118.3839 117.8389 121.4726 120.6885 118.3228 121.4702 120.207 111.2366 111.1428 110.3608 107.6628 108.1424 108.1702 111.5021 111.1421 110.3479 107.6751 108.008 108.0259 120.8318 119.5405 119.6276 120.8002 119.64 119.5597 121.1322 119.348 119.5198 120.4524 119.8538 119.6939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 13 13 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 3 3 2 2 4 4 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 7 7 2 2 8 8 7 7 29 29 8 8 30 30 12 12 31 31 13 13 32 32 14 14 39 39 15 15 40 40 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 5 5 12 12 6 6 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 3 9 7 16 4 9 8 17 1 9 1 9 12 14 12 14 18 25 26 18 25 26 2 9 2 9 13 15 13 15 19 27 28 19 27 28 6 24 6 24 5 24 5 24 1 16 1 16 20 29 20 29 2 17 2 17 21 30 21 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 31 22 31 23 32 23 32 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 16 41 16 41 17 42 17 42 0.0162 -179.9099 -0.01 179.99 0.0585 -179.9345 -0.0304 179.9393 -0.0175 179.9062 -179.9878 -0.0641 0.0089 179.9947 179.98 -0.0343 -90.0239 31.8327 146.9659 90.0087 -148.1348 -33.0016 -0.0718 179.9203 -179.8946 0.0976 0.0476 -179.9452 179.8865 -0.1064 -91.7897 28.4102 143.8018 88.4004 -151.3997 -36.0081 88.8229 -91.7847 -91.097 88.2954 -0.008 -179.3717 -179.9998 0.6364 0.0029 -179.9972 -179.9838 0.0162 -179.9978 -0.579 -0.0131 179.4057 -0.0032 -179.9742 179.9903 0.0193 179.9782 -0.5117 -0.0143 179.4958 60.0636 -59.8902 -179.9002 -62.5215 177.5247 57.5147 -176.8271 63.2191 -56.7909 -61.4942 58.6532 178.4733 177.4636 -62.389 57.4311 63.8056 -176.047 -56.2269 179.9865 -0.0013 -0.0135 179.9988 -179.9813 0.0268 -0.0145 179.9936 0.0081 179.8673 -179.4351 0.4241 0.0055 179.8901 -179.5232 0.3614 0.0085 -179.9632 179.9963 0.0246 0.0051 -179.9688 179.9971 0.0233 -0.0061 179.9656 -179.8652 0.1065 -0.0007 179.9732 -179.8855 0.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 84793 LenC2= 14377 LenP2D= 43968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.48D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00567 0.00597 0.00905 0.01079 0.01216 0.01324 0.01687 0.01753 0.01773 0.01909 0.01912 0.01947 0.02031 0.02063 0.02074 0.02086 0.02089 0.02091 0.02112 0.02118 0.02129 0.02133 0.02145 0.02158 0.02190 0.02213 0.02237 0.02330 0.02357 0.02802 0.04318 0.04326 0.05382 0.05518 0.05565 0.05590 0.05751 0.05784 0.09647 0.10118 0.12710 0.13006 0.14982 0.15833 0.15968 0.15985 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16007 0.16010 0.16028 0.16142 0.16310 0.19753 0.21488 0.21888 0.21987 0.22010 0.22571 0.22640 0.23124 0.24092 0.24534 0.24686 0.24980 0.25069 0.25259 0.25821 0.26428 0.26764 0.26939 0.29281 0.30801 0.30987 0.31617 0.33862 0.34126 0.34220 0.34247 0.34265 0.34288 0.34309 0.34324 0.34363 0.34494 0.35127 0.35152 0.35172 0.35217 0.35330 0.35383 0.35399 0.35415 0.35486 0.36913 0.38080 0.38854 0.39380 0.41227 0.41712 0.42445 0.43229 0.44264 0.44882 0.45247 0.45646 0.45944 0.46025 0.46633 0.46898 0.47599 0.48102 0.50409 0.59712 0.69266 RFO step: Lambda=-5.99997124D-08. 1 2 0.00063519 0.00000026 0.00000035 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.42911 3.43990 3.42979 3.43960 2.61799 2.68485 2.81334 2.61803 2.68477 2.81340 2.66173 2.66181 2.67957 2.67121 2.67958 2.67128 2.06416 2.91335 2.08482 2.08340 2.91313 2.08473 2.08327 2.65284 2.65288 2.66515 2.06628 2.66517 2.06624 2.67135 2.06661 2.67130 2.06656 2.08600 2.08491 2.08614 2.08490 2.08598 2.08612 2.67986 2.06766 2.67968 2.06768 2.06702 2.06702 1.57028 1.57027 2.01648 2.14907 2.11712 2.01663 2.14874 2.11727 1.93396 2.18195 2.16726 1.93380 2.18196 2.16741 1.96959 2.22118 2.09241 1.96965 2.22166 2.09187 2.24316 2.02002 2.02000 1.96603 1.89059 1.87082 1.94656 1.93452 1.84994 1.96560 1.89100 1.87104 1.94650 1.93468 1.84967 1.93378 2.21632 2.13307 1.93392 2.21594 2.13333 2.06434 2.12427 2.09454 2.06463 2.12509 2.09345 2.05410 2.12103 2.10806 2.05428 2.12090 2.10800 1.94930 1.94091 1.91470 1.88326 1.88924 1.88444 1.94058 1.94910 1.91474 1.88372 1.88463 1.88911 2.11726 2.07964 2.08628 2.11743 2.07935 2.08640 2.10514 2.08541 2.09262 2.10479 2.08556 2.09283 -0.02153 3.11347 0.00195 -3.13483 -0.01787 3.12047 0.00077 -3.13775 0.03701 -3.09805 -3.13878 0.00934 -0.03635 3.10815 3.13875 0.00007 -1.53492 0.62668 2.61584 1.57055 -2.55103 -0.56187 0.03160 -3.10678 3.13809 -0.00029 -0.03175 3.11410 -3.13893 0.00692 -1.53127 0.63026 2.61941 1.57325 -2.54840 -0.55925 0.04391 -3.09406 -3.10513 0.04008 0.05056 -3.09465 -3.09470 0.04327 0.01787 -3.12827 -3.12639 0.01066 3.12905 -0.02008 -0.00945 3.12461 0.01632 -3.12817 -3.12917 0.00952 3.12834 -0.01923 -0.00873 3.12688 1.05214 -1.05285 -3.13629 -1.07816 3.10004 1.01660 -3.13497 1.04322 -1.04021 -1.05063 1.05458 -3.13411 3.10208 -1.07589 1.01860 1.04554 -3.13243 -1.03794 3.13184 -0.00812 -0.00444 3.13879 3.13443 -0.00647 -0.00377 3.13852 0.00262 3.14124 -3.13158 0.00705 0.00272 3.14150 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-0.00020 -0.00007 -0.00002 0.00009 -0.00018 -0.00005 0.00015 -0.00003 0.00010 0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00010 0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00005 0.00009 -0.00003 -0.00004 -0.00001 0.00005 0.00008 0.00000 -0.00008 -0.00001 -0.00003 0.00005 -0.00006 -0.00001 0.00006 -0.00002 0.00007 -0.00005 0.00000 0.00011 0.00008 -0.00029 0.00012 0.00000 0.00001 -0.00005 -0.00002 -0.00005 0.00007 0.00003 0.00003 0.00003 -0.00006 0.00001 0.00006 -0.00007 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00003 -0.00025 0.00011 0.00001 0.00005 0.00006 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00003 -0.00026 -0.00024 0.00035 0.00009 0.00076 0.00037 -0.00079 -0.00049 0.00011 0.00009 0.00010 0.00008 0.00017 0.00012 0.00018 0.00013 -0.00044 -0.00074 -0.00064 -0.00046 -0.00075 -0.00065 -0.00057 -0.00018 -0.00050 -0.00011 -0.00004 0.00035 -0.00012 0.00028 -0.00029 -0.00038 -0.00038 -0.00022 -0.00031 -0.00030 0.00076 0.00014 0.00078 0.00016 0.00040 0.00102 -0.00005 0.00058 -0.00036 -0.00011 -0.00032 -0.00007 0.00012 0.00005 0.00008 0.00001 0.00064 0.00035 0.00027 -0.00001 -0.00044 -0.00022 -0.00002 0.00020 -0.00015 -0.00012 -0.00023 -0.00008 -0.00005 -0.00016 0.00003 0.00006 -0.00005 0.00032 0.00030 0.00028 0.00041 0.00039 0.00037 0.00035 0.00033 0.00032 0.00034 0.00034 0.00005 0.00005 -0.00035 -0.00016 -0.00001 0.00018 -0.00007 0.00000 0.00000 0.00006 0.00007 0.00004 -0.00015 -0.00018 -0.00004 0.00003 -0.00004 0.00003 0.00006 0.00012 -0.00013 -0.00007 0.00005 -0.00002 -0.00001 -0.00008 -0.00010 -0.00016 -0.00006 -0.00012 3.42926 3.43981 3.42959 3.43953 2.61797 2.68493 2.81317 2.61799 2.68491 2.81337 2.66183 2.66187 2.67958 2.67119 2.67959 2.67123 2.06419 2.91345 2.08484 2.08340 2.91314 2.08476 2.08327 2.65284 2.65290 2.66518 2.06627 2.66518 2.06625 2.67137 2.06661 2.67128 2.06657 2.08602 2.08488 2.08612 2.08490 2.08599 2.08611 2.67983 2.06766 2.67969 2.06768 2.06702 2.06702 1.57029 1.57030 2.01649 2.14902 2.11716 2.01658 2.14882 2.11724 1.93392 2.18193 2.16731 1.93388 2.18197 2.16733 1.96958 2.22115 2.09245 1.96959 2.22165 2.09193 2.24314 2.02009 2.01995 1.96603 1.89070 1.87090 1.94627 1.93464 1.84994 1.96561 1.89095 1.87102 1.94645 1.93475 1.84970 1.93381 2.21635 2.13301 1.93393 2.21599 2.13326 2.06434 2.12429 2.09453 2.06461 2.12512 2.09344 2.05413 2.12104 2.10802 2.05431 2.12084 2.10803 1.94905 1.94103 1.91471 1.88332 1.88929 1.88447 1.94061 1.94908 1.91478 1.88371 1.88462 1.88908 2.11725 2.07960 2.08633 2.11742 2.07936 2.08640 2.10514 2.08537 2.09267 2.10479 2.08559 2.09279 -0.02179 3.11323 0.00230 -3.13475 -0.01711 3.12084 -0.00002 -3.13824 0.03712 -3.09797 -3.13868 0.00942 -0.03619 3.10827 3.13893 0.00021 -1.53537 0.62594 2.61520 1.57010 -2.55178 -0.56252 0.03103 -3.10696 3.13759 -0.00040 -0.03179 3.11445 -3.13905 0.00719 -1.53156 0.62988 2.61904 1.57304 -2.54871 -0.55955 0.04467 -3.09393 -3.10435 0.04024 0.05096 -3.09363 -3.09475 0.04385 0.01751 -3.12838 -3.12671 0.01058 3.12917 -0.02003 -0.00938 3.12461 0.01696 -3.12782 -3.12890 0.00950 3.12790 -0.01944 -0.00875 3.12709 1.05200 -1.05297 -3.13651 -1.07823 3.09998 1.01644 -3.13494 1.04328 -1.04026 -1.05031 1.05488 -3.13383 3.10249 -1.07550 1.01897 1.04590 -3.13209 -1.03762 3.13218 -0.00778 -0.00438 3.13884 3.13408 -0.00662 -0.00378 3.13871 0.00255 3.14124 -3.13158 0.00711 0.00279 3.14154 -3.13315 0.00559 -0.00265 -3.14052 3.13733 -0.00054 -0.00237 -3.14086 3.13834 -0.00015 0.00356 3.14141 -3.13512 0.00274 0.00285 3.14133 -3.13589 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.003105 0.000635 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.169326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 5 12 6 13 5 7 10 6 8 11 9 9 12 14 13 15 24 18 25 26 19 27 28 16 17 20 29 21 30 22 31 23 32 33 34 35 36 37 38 22 39 23 40 41 42 1.8146 1.8203 1.815 1.8202 1.3854 1.4208 1.4888 1.3854 1.4207 1.4888 1.4085 1.4086 1.418 1.4135 1.418 1.4136 1.0923 1.5417 1.1032 1.1025 1.5416 1.1032 1.1024 1.4038 1.4038 1.4103 1.0934 1.4103 1.0934 1.4136 1.0936 1.4136 1.0936 1.1039 1.1033 1.1039 1.1033 1.1039 1.1039 1.4181 1.0942 1.418 1.0942 1.0938 1.0938 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 12 4 4 13 5 5 6 3 3 3 18 18 25 4 4 4 19 19 27 1 1 7 2 2 8 7 7 20 8 8 21 12 12 22 13 13 23 10 10 10 33 33 34 11 11 11 36 36 37 14 14 22 15 15 23 16 16 20 17 17 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 12 13 7 10 10 8 11 11 3 9 9 4 9 9 12 14 14 13 15 15 6 24 24 18 25 26 25 26 26 19 27 28 27 28 28 7 16 16 8 17 17 20 29 29 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 20 41 41 21 42 42 89.9705 89.9699 115.5359 123.1326 121.3019 115.5444 123.1135 121.3108 110.8078 125.0163 124.1748 110.7988 125.0173 124.1837 112.8494 127.2642 119.8862 112.8525 127.2918 119.8553 128.5236 115.7387 115.7374 112.6451 108.3228 107.1901 111.5298 110.8398 105.9937 112.6207 108.3462 107.2028 111.526 110.8489 105.9782 110.7975 126.9858 122.2161 110.8055 126.9637 122.2306 118.2782 121.7119 120.0085 118.2946 121.7588 119.9457 117.691 121.5262 120.7827 117.7017 121.5185 120.7797 111.6866 111.2062 109.7042 107.903 108.2453 107.9707 111.1872 111.6753 109.7064 107.9292 107.9812 108.2379 121.31 119.1546 119.5351 121.3198 119.1381 119.5418 120.6158 119.4854 119.8986 120.5957 119.494 119.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 5 5 13 13 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 1 1 3 3 2 2 4 4 3 3 14 14 3 3 12 12 4 4 15 15 4 4 13 13 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 7 7 2 2 8 8 7 7 29 29 8 8 30 30 12 12 31 31 13 13 32 32 14 14 39 39 15 15 40 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 5 5 12 12 6 6 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 3 9 7 16 4 9 8 17 1 9 1 9 12 14 12 14 18 25 26 18 25 26 2 9 2 9 13 15 13 15 19 27 28 19 27 28 6 24 6 24 5 24 5 24 1 16 1 16 20 29 20 29 2 17 2 17 21 30 21 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 22 31 22 31 23 32 23 32 22 39 22 39 23 40 23 40 20 41 20 41 21 42 21 42 16 41 16 41 17 42 17 -1.2338 178.3884 0.1116 -179.6128 -1.0239 178.7899 0.0441 -179.7798 2.1208 -177.5053 -179.8387 0.5353 -2.083 178.0837 179.8374 0.0041 -87.9447 35.9061 149.8767 89.986 -146.1631 -32.1926 1.8103 -178.0054 179.7992 -0.0165 -1.819 178.4247 -179.8473 0.3963 -87.7352 36.1111 150.0814 90.1408 -146.0128 -32.0425 2.5158 -177.2769 -177.9111 2.2963 2.8969 -177.3105 -177.3134 2.4792 1.0238 -179.2364 -179.1292 0.6106 179.2812 -1.1504 -0.5417 179.0268 0.9353 -179.2311 -179.2882 0.5454 179.2407 -1.1017 -0.5004 179.1572 60.2834 -60.3238 -179.6959 -61.7737 177.619 58.2469 -179.6204 59.7723 -59.5998 -60.1969 60.423 -179.5715 177.736 -61.6441 58.3615 59.9052 -179.4749 -59.4693 179.4412 -0.465 -0.2543 179.8395 179.5895 -0.3705 -0.2159 179.8242 0.1498 179.9799 -179.4262 0.4038 0.1558 179.9947 -179.5082 0.3307 -0.1491 -179.9399 179.7578 -0.033 -0.1393 -179.9649 179.821 -0.0046 0.2009 179.9908 -179.6285 0.1614 0.1687 179.9936 -179.6695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.34669999999977 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4.227950 8.615333 4.879180 7.266295 2.817159 9.545683 6.287012 5.257138 9.259722 2.411102 9.087552 2.465527 10.950202 1.413620 10.098691 5.904802 9.679650 1.418120 11.802974 0.000000 7.280121 4.156761 8.616498 4.228424 7.266742 4.879627 9.546337 2.817706 6.287687 9.261755 5.257934 9.087442 2.411230 10.950890 2.465574 10.098483 1.413589 9.671558 5.907101 11.803520 1.418027 11.427729 0.000000 3.827331 3.827718 2.666356 2.666616 2.124468 2.124490 4.065048 4.065548 1.092307 2.591927 2.591681 4.637865 4.638259 5.163871 5.165051 6.041438 6.041935 3.065516 3.068640 6.443016 6.444161 6.815248 6.816310 0.000000 4.408564 5.469908 2.113341 4.635103 2.682743 3.984532 3.362549 6.015010 2.680910 1.103237 4.353332 4.434415 6.515338 4.016178 7.083378 5.734476 7.904342 2.200514 4.305086 5.400641 8.372261 6.123785 8.733710 2.039975 0.000000 4.688820 6.592827 2.098108 6.224255 3.344125 5.364472 2.633527 7.575577 3.970712 1.102489 6.066633 3.996024 7.897362 2.673069 8.728912 5.039872 9.260348 2.191254 6.061626 4.044200 9.975521 5.040902 10.215585 3.603162 1.761498 0.000000 5.469006 4.410902 4.630671 2.113634 3.982758 2.683786 6.009269 3.362255 2.680377 4.348991 1.103193 6.511285 4.435344 7.074974 4.014868 7.899609 5.735225 4.294570 2.200334 8.363764 5.399648 8.726644 6.123921 2.037273 3.714357 5.356822 0.000000 6.591706 4.690730 6.221159 2.098248 5.363077 3.344761 7.571137 2.633227 3.970250 6.063991 1.102422 7.893939 3.997037 8.722263 2.671217 9.256261 5.040875 6.050008 2.191219 9.968561 4.043166 10.209598 5.041293 3.601672 5.359578 7.055462 1.761230 0.000000 4.866600 7.508842 2.855686 7.732186 4.205296 6.651192 2.195129 9.000323 5.292017 2.797897 7.816293 3.453357 9.067201 1.093429 10.269205 3.964232 10.356138 3.302095 8.016231 2.174199 11.422276 3.452133 11.467097 5.240538 3.774662 2.149551 7.067682 8.780145 0.000000 7.509019 4.867240 7.734599 2.856983 6.652967 4.206690 9.001865 2.195634 5.294059 7.820019 2.799878 9.067967 3.453404 10.270315 1.093407 10.356520 3.963881 8.005891 3.313650 11.423004 2.173518 11.467334 3.451686 5.243166 7.078767 8.789095 3.773110 2.145837 10.466496 0.000000 3.114826 5.969527 4.549401 7.845194 4.555584 6.463685 3.465021 8.504826 5.860905 5.935155 8.793937 2.184532 7.775749 3.964582 9.912817 1.093603 8.586737 6.659625 9.345685 3.454171 10.559788 2.185558 9.975232 6.677774 6.604093 6.057821 8.453189 9.679284 5.057808 10.596926 0.000000 5.968348 3.114100 7.845599 4.549322 6.463450 4.555438 8.505123 3.465089 5.860795 8.794769 5.935252 7.775520 2.184449 9.913410 3.964234 8.586739 1.093576 9.341194 6.657359 10.560523 3.453840 9.975579 2.185476 6.677902 8.456541 9.682295 6.605117 6.059154 10.596647 5.057433 8.290935 0.000000 4.732268 5.749070 2.811974 4.854223 3.205553 4.302070 3.834149 6.197408 3.160023 2.202957 4.533213 4.783826 6.720380 4.432319 7.217849 6.009483 8.082701 1.103866 5.221742 5.717303 8.494450 6.394627 8.876239 2.615502 2.579358 3.116334 3.511974 5.222606 4.220985 7.192061 6.835397 8.644433 0.000000 5.009002 6.847650 2.804719 6.410563 3.790393 5.624993 3.212672 7.743999 4.326204 2.196481 6.216301 4.386092 8.090549 3.251805 8.861371 5.353407 9.436941 1.103285 6.753718 4.446248 10.102222 5.361995 10.362093 3.972662 3.118097 2.548592 5.240044 6.974381 2.838683 8.902578 6.314982 9.870506 1.784524 0.000000 5.921879 7.189900 3.465475 6.124909 4.318692 5.646451 4.326156 7.532427 4.384473 2.177866 5.546559 5.589024 8.159307 4.454253 8.478348 6.717534 9.553802 1.103939 5.821346 5.789188 9.822938 6.786970 10.304469 3.627653 2.527326 2.525097 4.553354 6.273146 3.826441 8.318944 7.687242 10.149792 1.788925 1.785350 0.000000 6.845681 5.001112 6.417106 2.802925 5.626292 3.785804 7.752578 3.212975 4.325213 6.224637 2.196139 8.095650 4.381872 8.873727 3.260464 9.443337 5.350595 6.753831 1.103280 10.115062 4.453622 10.372044 5.364213 3.975219 5.251316 6.987819 3.117795 2.549138 8.916087 2.856200 9.875029 6.310177 6.266125 7.789136 6.906820 0.000000 5.749522 4.727227 4.863661 2.812324 4.305597 3.202776 6.209290 3.836743 3.160497 4.543971 2.202705 6.728526 4.782906 7.233760 4.440473 8.092250 6.009848 5.225801 1.103851 8.510742 5.724977 8.889496 6.398977 2.619925 3.524417 5.237675 2.578188 3.116153 7.209271 4.234400 8.652009 6.833946 4.924404 6.270960 5.380812 1.784805 0.000000 7.190714 5.918706 6.131562 3.465172 5.649492 4.317327 7.540292 4.326319 4.385754 5.554963 2.177786 8.164758 5.587190 8.488473 4.458058 9.559987 6.716197 5.822428 1.103927 9.833232 5.792467 10.312786 6.788012 3.631446 4.564783 6.285709 2.527889 2.524292 8.329486 3.834832 10.154827 7.684865 5.378166 6.907405 5.733948 1.785454 1.788820 0.000000 5.688507 8.743129 4.690261 9.568399 5.789662 8.324737 3.416096 10.692567 7.108722 5.142560 9.908818 3.882396 10.478770 2.165587 12.048842 3.445445 11.629462 5.614332 10.189402 1.094159 13.062905 2.176704 12.879858 7.328316 6.103502 4.566046 9.226645 10.876119 2.490257 12.401367 4.351650 11.654235 6.392589 4.928848 6.226482 11.006782 9.353274 10.625383 0.000000 8.741968 5.688195 9.569579 4.690422 8.325150 5.789899 10.692986 3.416187 7.109369 9.911203 5.143169 10.478333 3.882145 12.049074 2.165426 11.628738 3.445228 10.177620 5.621281 13.062820 1.094168 12.879189 2.176700 7.329456 9.236138 10.883947 6.101677 4.563985 12.400607 2.488944 11.653345 4.351514 9.334649 10.991602 10.613506 4.939462 6.402327 6.231121 14.101794 0.000000 5.055957 8.148291 5.321209 9.627542 5.931435 8.264774 3.910915 10.504002 7.338958 6.334126 10.319746 3.406103 9.965834 3.450516 11.914500 2.171842 10.906898 6.942503 10.748136 2.180349 12.713100 1.093822 12.264089 7.897760 7.206126 6.067164 9.799355 11.261086 4.346194 12.470301 2.511720 10.703206 7.438058 6.335577 7.803687 11.417766 9.952494 11.396543 2.502730 13.797317 0.000000 8.147228 5.055674 9.628734 5.321676 8.265172 5.931852 10.504687 3.911460 7.339597 10.321842 6.334956 9.965671 3.406254 11.915318 3.450614 10.906638 2.171905 10.739712 6.944997 12.713774 2.180386 12.264141 1.093819 7.898819 9.806614 11.267333 7.206231 6.067595 12.470268 4.345629 10.702728 2.511768 9.938745 11.407277 11.387935 6.338147 7.442697 7.804867 13.798148 2.502942 13.057089 0.000000 0.5088592 0.1154533 0.0960836 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= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 84793 LenC2= 14050 LenP2D= 42729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.63D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1638.99478336531 -1638.04179241776 0.952990947548 -1638.85839503604 -0.816602618277 -1637.83099541007 1.027399625967 -1639.44199470151 -1.610999291438 -1639.45307275616 -0.011078054655 -1639.49209130086 -0.039018544700 -1639.49440405129 -0.002312750431 -1639.49461759861 -0.000213547321 -1639.49465794481 -0.000040346194 -1639.49466122422 -0.000003279408 -1639.49469346164 -0.000032237427 -1639.49470243998 -0.000008978337 -1639.49469918103 0.000003258947 -1639.49470329006 -0.000004109032 -1639.49470337843 -0.000000088362 -1639.49470337946 -0.000000001032 -1639.49470337965 -0.000000000194 -1639.49470337971 -0.000000000060 -1639.49470337967 0.000000000038 -1639.49470338 20 1.634928244696e+03 -8.140389621868e+03 2.709581649736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 1.89595065e+00 9.71577674e-01 2.87925636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005805148 -0.028956243 -0.067106874 0.002983431 -0.012097050 0.005704228 0.030783769 0.003764713 0.053701383 0.003796142 -0.026382722 0.002057435 -0.103702146 0.024656090 -0.034967322 -0.016696781 0.002350266 -0.002599445 0.035261347 0.000454979 0.031455972 0.002047543 -0.007417758 0.003807958 0.033376545 0.031379337 -0.012731910 -0.013135818 0.010333281 0.023639176 0.012640613 0.014643199 -0.010110863 0.030984815 -0.015233351 -0.001209263 -0.006687169 -0.002536877 0.001805421 0.007438726 0.000235095 0.005880613 -0.010793067 0.008413701 -0.002230011 -0.000761993 -0.001631747 -0.004302598 0.007936816 -0.006558084 0.002350280 0.005248457 0.007498665 -0.001922511 -0.003120575 0.007587960 0.007969177 -0.000892073 0.007326433 0.014502531 -0.005908483 -0.001531241 0.000772745 0.006458395 -0.009979135 -0.014218792 -0.013328907 -0.005435054 0.003047079 -0.000548700 0.006315291 -0.003001399 -0.004740130 -0.002992304 -0.006282595 0.005761272 -0.005352987 0.000766985 0.005972896 -0.001323201 -0.004608438 -0.004392571 -0.007871553 -0.000242872 -0.002868999 0.003368188 0.004200709 -0.000988959 0.006073241 -0.002583161 0.000548511 -0.002747911 -0.005023698 0.003248444 -0.005088412 0.001879106 -0.003419141 0.003161481 -0.004087547 0.006335363 0.002313710 0.000333695 -0.001478972 0.002402095 0.004387844 -0.004280855 -0.001110790 0.004119835 0.005245378 0.001418933 0.002905660 -0.001928658 0.005816354 -0.001787939 0.003082122 0.000193362 0.003536204 -0.004854585 0.001137462 -0.000274579 0.003802328 -0.002513526 -0.001446427 -0.002619185 -0.004083891 0.001914208 0.103702146 0.016042297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1639.55487863767 -1639.55491512412 -0.000036486447 -1639.55491467376 0.000000450355 -1639.55498620512 -0.000071531353 -1639.55499354366 -0.000007338541 -1639.55499009362 0.000003450039 -1639.55499425985 -0.000004166233 -1639.55499436321 -0.000000103355 -1639.55499436398 -0.000000000776 -1639.55499436415 -0.000000000172 -1639.55499436417 -0.000000000020 -1639.55499436421 -0.000000000036 -1639.55499436 12 1.633121146039e+03 -8.024519372376e+03 2.652932814466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 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0.82203 0.74560 0.96230 0.98288 1.13313 0.06452 0.11271 0.39551 1.17442 0.81396 0.75213 0.60683 0.90747 0.83076 0.81284 -0.04157 -0.04582 0.22341 1.17442 0.81396 0.75212 0.60690 0.89176 0.84234 0.81672 -0.01886 -0.07391 0.22916 1.17433 0.81400 0.76599 0.24548 0.86632 0.88234 0.84794 -0.17882 -0.19211 0.16592 1.17433 0.81400 0.76598 0.24535 0.88833 0.86643 0.84190 -0.21524 -0.17472 0.18441 1.17409 0.81408 0.72525 0.56059 0.87642 0.92381 0.89981 -0.03659 -0.01919 0.26334 1.17431 0.81424 0.73564 0.66099 0.98173 0.73222 0.92248 0.21024 0.04762 0.11558 1.17431 0.81424 0.73566 0.66084 0.97731 0.73248 0.92669 0.20816 0.06824 0.09669 1.17434 0.81388 0.74067 0.68180 0.84078 0.91678 0.84961 0.01612 0.05220 0.26353 1.17434 0.81388 0.74068 0.68180 0.82382 0.93210 0.85131 0.00604 0.05491 0.27097 1.17433 0.81410 0.74975 0.54116 0.89375 0.94362 0.79511 0.00691 0.17614 0.24192 1.17433 0.81410 0.74974 0.54121 0.89138 0.94824 0.79282 0.01489 0.17303 0.23751 1.17437 0.81409 0.75313 0.55654 0.89918 0.94325 0.77644 -0.00700 0.15324 0.20727 1.17437 0.81409 0.75313 0.55649 0.90588 0.94294 0.77006 0.00585 0.14259 0.20498 1.17422 0.81440 0.72509 0.68991 0.93897 0.90408 0.87506 0.22010 0.17485 0.12980 1.17422 0.81440 0.72511 0.68978 0.93734 0.93523 0.84558 0.21627 0.21576 0.09242 1.17442 0.81412 0.75828 0.54254 0.94396 0.90438 0.75213 0.11406 -0.00893 0.21758 1.17442 0.81412 0.75830 0.54235 0.94875 0.90473 0.74699 0.12916 -0.02510 0.21860 1.17442 0.81415 0.75849 0.54168 0.92779 0.91638 0.75670 0.08319 0.04071 0.21459 1.17442 0.81415 0.75849 0.54167 0.91917 0.92743 0.75430 0.05686 0.05612 0.22563 0.51113 0.23362 0.51434 0.25115 0.51285 0.23586 0.51438 0.25140 0.51291 0.23608 0.51304 0.23241 0.51304 0.23266 0.51042 0.22490 0.51044 0.22490 0.50930 0.25932 0.50778 0.24412 0.50603 0.24706 0.50774 0.24421 0.50930 0.25919 0.50604 0.24710 0.51190 0.23414 0.51190 0.23415 0.51147 0.23048 0.51147 0.23042 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 S S N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.293419 0.293599 -0.208736 -0.208839 -0.034447 -0.034613 0.608600 0.609243 -0.181617 -0.395053 -0.394616 -0.349715 -0.349852 -0.336780 -0.337243 -0.270507 -0.270385 -0.646489 -0.646117 -0.212532 -0.212311 -0.228106 -0.228247 0.255255 0.234512 0.251294 0.234220 0.251006 0.254548 0.254304 0.264680 0.264665 0.231378 0.248107 0.246905 0.248044 0.231513 0.246853 0.253962 0.253948 0.258045 0.258107 1.00000 -2.60059392e-01 1.19858580e+00 4.14872901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6610 3.0465 1.0545 3.2909 -53.7655 -110.6003 -151.9811 2.4118 7.7920 8.9125 51.6834 -5.1513 -46.5321 2.4118 7.7920 8.9125 19.5868 67.4374 -27.8229 3.7920 -20.2551 -11.9361 10.3721 37.0667 -13.5724 -5.7929 -8035.5383 -2284.3621 -501.3255 -184.9999 -61.7998 -178.8914 -149.3886 -459.7601 -230.5618 -1795.4295 -2115.0553 -518.2513 72.8096 -89.6637 -74.8001 0 -1639.5549944 4.522E-9 2.266E-5 38.4253684,-3.8298775,-34.5954908,1.7930911,5.7931278,6.6262614 C01 [X(C19H19N2S2)] -0.1090409 1.455593 0.2629124 @ 0.000031081 -0.000027483 0.000008771 -0.000004104 0.000037136 0.000042054 -0.000032363 0.000051324 0.000012476 0.000062290 0.000059761 -0.000002431 0.000032173 0.000037807 0.000009911 -0.000025971 -0.000067953 -0.000034242 0.000054027 -0.000022131 0.000010976 -0.000080154 -0.000044263 0.000019450 -0.000029709 0.000044568 -0.000025189 0.000007418 -0.000096615 0.000008502 -0.000022272 -0.000017660 0.000004990 -0.000040658 -0.000013392 -0.000022460 0.000034564 -0.000009722 -0.000017272 -0.000013995 0.000012151 0.000009254 0.000025911 0.000004105 0.000013686 0.000006509 0.000008426 -0.000000334 -0.000022509 0.000012643 -0.000012478 0.000017390 0.000041287 -0.000040385 -0.000004400 0.000006541 -0.000004333 0.000006889 -0.000016764 -0.000011424 -0.000004123 -0.000001852 -0.000008712 0.000007081 0.000009217 0.000015941 0.000009238 -0.000010809 0.000002375 -0.000002910 0.000002547 0.000014428 -0.000012527 0.000023490 -0.000008560 -0.000009248 0.000000323 0.000000781 0.000015393 -0.000001954 0.000000638 0.000004512 -0.000004587 -0.000005990 0.000001293 -0.000001578 -0.000002167 -0.000001834 0.000000995 -0.000005269 0.000003744 0.000000836 0.000000643 0.000007265 -0.000003239 0.000007287 -0.000011935 -0.000015662 0.000005326 -0.000005868 0.000004331 0.000004222 -0.000000772 -0.000006735 -0.000000960 -0.000000664 -0.000001182 0.000001316 0.000005439 0.000003646 -0.000001379 -0.000002291 -0.000000616 0.000000293 -0.000000314 0.000006397 0.000002491 -0.000000052 -0.000001022 -0.000000152 -0.000001685 -0.000002100 0.000000273 -0.000001861 -0.000000211 0.000007656 320.34669999999977 AuxInfo=1/0/N:18,19,10,11,20,21,22,23,14,15,16,17,9,7,8,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42SSNNC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5s6;s3;s4;s1s7;s2s8;s7;s8;s12;s13;s10;s11;s14;s15;s16s20;s17s21;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000102223 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H19N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.34669999999977 1 1 AuxInfo=1/0/N:18,19,10,11,20,21,22,23,14,15,16,17,9,7,8,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42SSNNC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5s6;s3;s4;s1s7;s2s8;s7;s8;s12;s13;s10;s11;s14;s15;s16s20;s17s21;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27086.inp" -scrdir="/scratch/" chk=000102223-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 000102223 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 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000046 0.082960 0.025435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.763377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2098.9104427410 284 652 284 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.34669999999977 AuxInfo=1/0/N:18,19,10,11,20,21,22,23,14,15,16,17,9,7,8,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42SSNNC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5s6;s3;s4;s1s7;s2s8;s7;s8;s12;s13;s10;s11;s14;s15;s16s20;s17s21;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127418 0.000000 2.645402 4.733370 0.000000 4.732635 2.645592 4.935223 0.000000 1.814609 3.350085 1.385381 3.800053 0.000000 3.349651 1.814968 3.800110 1.385404 2.537606 0.000000 2.675282 5.469083 1.420760 6.159314 2.373774 4.910120 0.000000 5.468246 2.675275 6.159806 1.420717 4.910247 2.373870 7.280467 0.000000 2.865307 2.865683 2.468896 2.469055 1.408528 1.408569 3.710134 3.710429 0.000000 4.092392 5.712060 1.488758 5.230837 2.527907 4.394378 2.536300 6.595525 2.991430 0.000000 5.711258 4.092559 5.230186 1.488787 4.393999 2.527725 6.594320 2.536400 2.991248 5.095837 0.000000 1.820314 4.931451 2.365115 6.222425 2.569620 4.862745 1.417968 7.135114 3.964425 3.766189 6.952829 0.000000 4.930756 1.820156 6.223047 2.365127 4.862909 2.569749 7.135494 1.417975 3.964667 6.953916 3.766284 6.717773 0.000000 4.029119 6.882549 2.539428 7.456334 3.728027 6.259193 1.413544 8.632953 4.988338 3.053673 7.747488 2.450755 8.539664 0.000000 6.881650 4.028951 7.457387 2.539725 6.259678 3.728362 8.633284 1.413581 4.989075 7.749617 3.054432 8.539335 2.450410 9.962627 0.000000 2.891193 5.976738 3.690854 7.533483 3.964385 6.157207 2.470576 8.353646 5.347010 4.993657 8.331018 1.403820 7.794006 2.870981 9.766282 0.000000 5.975794 2.890794 7.534216 3.690965 6.157322 3.964512 8.354110 2.470773 5.347258 8.332314 4.993950 7.793913 1.403842 9.766861 2.870658 8.749361 0.000000 4.881605 6.330740 2.522016 5.585920 3.363781 4.920979 3.384147 6.966313 3.614517 1.541677 5.262010 4.569417 7.440997 3.705488 8.029801 5.723998 8.821558 0.000000 6.330448 4.877227 5.591978 2.521586 4.923124 3.361296 6.973752 3.385154 3.614778 5.269507 1.541564 7.445873 4.567570 8.039717 3.711508 8.827297 5.723091 5.703753 0.000000 4.595486 7.660359 3.779519 8.576089 4.780066 7.303191 2.424063 9.661737 6.133537 4.458264 8.999985 2.788292 9.407023 1.410338 11.031299 2.459933 10.543878 5.040628 9.328952 0.000000 7.659258 4.595163 8.577211 3.779834 7.303604 4.780376 9.662162 2.424313 6.134209 9.002200 4.459043 9.406648 2.788025 11.031566 1.410350 10.543270 2.459578 9.318791 5.045862 12.015581 0.000000 4.156973 7.281067 4.227950 8.615332 4.879179 7.266295 2.817158 9.545683 6.287012 5.257137 9.259721 2.411102 9.087552 2.465526 10.950201 1.413621 10.098691 5.904801 9.679649 1.418119 11.802974 0.000000 7.280121 4.156762 8.616498 4.228424 7.266742 4.879627 9.546337 2.817705 6.287687 9.261755 5.257934 9.087442 2.411230 10.950890 2.465574 10.098483 1.413589 9.671558 5.907100 11.803521 1.418026 11.427729 0.000000 3.827331 3.827718 2.666356 2.666616 2.124468 2.124490 4.065049 4.065549 1.092307 2.591927 2.591680 4.637866 4.638260 5.163871 5.165051 6.041438 6.041936 3.065516 3.068640 6.443016 6.444161 6.815248 6.816310 0.000000 4.408565 5.469907 2.113342 4.635102 2.682744 3.984532 3.362550 6.015011 2.680910 1.103238 4.353332 4.434416 6.515338 4.016179 7.083377 5.734476 7.904342 2.200515 4.305085 5.400642 8.372261 6.123785 8.733710 2.039975 0.000000 4.688820 6.592826 2.098108 6.224255 3.344125 5.364472 2.633528 7.575577 3.970712 1.102489 6.066632 3.996024 7.897362 2.673070 8.728912 5.039872 9.260348 2.191254 6.061626 4.044200 9.975521 5.040902 10.215585 3.603162 1.761498 0.000000 5.469006 4.410901 4.630671 2.113634 3.982758 2.683785 6.009269 3.362255 2.680377 4.348992 1.103193 6.511284 4.435344 7.074974 4.014867 7.899608 5.735225 4.294569 2.200333 8.363764 5.399647 8.726644 6.123921 2.037272 3.714357 5.356821 0.000000 6.591706 4.690731 6.221159 2.098249 5.363077 3.344761 7.571137 2.633227 3.970250 6.063991 1.102422 7.893938 3.997037 8.722263 2.671217 9.256261 5.040876 6.050008 2.191219 9.968562 4.043166 10.209598 5.041294 3.601671 5.359577 7.055462 1.761230 0.000000 4.866601 7.508842 2.855686 7.732186 4.205296 6.651192 2.195129 9.000324 5.292018 2.797897 7.816293 3.453358 9.067202 1.093430 10.269204 3.964232 10.356139 3.302095 8.016231 2.174200 11.422276 3.452133 11.467097 5.240538 3.774663 2.149552 7.067682 8.780145 0.000000 7.509020 4.867240 7.734600 2.856984 6.652968 4.206690 9.001865 2.195634 5.294059 7.820020 2.799879 9.067967 3.453404 10.270316 1.093408 10.356520 3.963881 8.005891 3.313650 11.423004 2.173518 11.467334 3.451685 5.243166 7.078767 8.789095 3.773110 2.145838 10.466497 0.000000 3.114827 5.969526 4.549401 7.845193 4.555584 6.463685 3.465021 8.504826 5.860905 5.935155 8.793937 2.184532 7.775749 3.964582 9.912817 1.093604 8.586737 6.659625 9.345684 3.454171 10.559787 2.185559 9.975232 6.677775 6.604094 6.057822 8.453189 9.679284 5.057808 10.596927 0.000000 5.968348 3.114100 7.845600 4.549323 6.463451 4.555438 8.505124 3.465089 5.860795 8.794769 5.935253 7.775520 2.184449 9.913411 3.964234 8.586740 1.093577 9.341194 6.657358 10.560524 3.453840 9.975580 2.185476 6.677903 8.456541 9.682296 6.605117 6.059154 10.596648 5.057434 8.290935 0.000000 4.732268 5.749070 2.811974 4.854223 3.205554 4.302070 3.834149 6.197409 3.160023 2.202958 4.533213 4.783826 6.720381 4.432319 7.217849 6.009482 8.082701 1.103866 5.221743 5.717303 8.494450 6.394626 8.876240 2.615502 2.579359 3.116334 3.511974 5.222606 4.220985 7.192062 6.835397 8.644434 0.000000 5.009002 6.847650 2.804720 6.410563 3.790394 5.624993 3.212673 7.743999 4.326204 2.196481 6.216301 4.386093 8.090550 3.251806 8.861370 5.353407 9.436941 1.103285 6.753718 4.446249 10.102222 5.361995 10.362093 3.972662 3.118098 2.548592 5.240044 6.974380 2.838683 8.902578 6.314982 9.870507 1.784524 0.000000 5.921879 7.189900 3.465475 6.124909 4.318693 5.646450 4.326156 7.532427 4.384473 2.177865 5.546559 5.589024 8.159308 4.454253 8.478347 6.717533 9.553802 1.103939 5.821346 5.789188 9.822938 6.786970 10.304469 3.627652 2.527326 2.525096 4.553354 6.273145 3.826440 8.318944 7.687242 10.149793 1.788926 1.785350 0.000000 6.845681 5.001111 6.417105 2.802925 5.626292 3.785803 7.752578 3.212975 4.325212 6.224637 2.196139 8.095649 4.381872 8.873727 3.260464 9.443336 5.350594 6.753831 1.103280 10.115062 4.453622 10.372043 5.364212 3.975219 5.251316 6.987818 3.117795 2.549139 8.916087 2.856201 9.875028 6.310177 6.266125 7.789136 6.906820 0.000000 5.749522 4.727226 4.863661 2.812324 4.305598 3.202776 6.209290 3.836743 3.160497 4.543971 2.202705 6.728526 4.782906 7.233761 4.440472 8.092250 6.009848 5.225802 1.103851 8.510743 5.724977 8.889496 6.398976 2.619925 3.524417 5.237675 2.578188 3.116153 7.209271 4.234399 8.652009 6.833946 4.924405 6.270961 5.380812 1.784805 0.000000 7.190714 5.918706 6.131561 3.465173 5.649492 4.317327 7.540291 4.326319 4.385754 5.554963 2.177786 8.164758 5.587191 8.488473 4.458058 9.559986 6.716197 5.822428 1.103927 9.833232 5.792468 10.312785 6.788012 3.631446 4.564782 6.285708 2.527889 2.524292 8.329486 3.834832 10.154827 7.684866 5.378166 6.907405 5.733948 1.785454 1.788820 0.000000 5.688507 8.743128 4.690261 9.568398 5.789661 8.324737 3.416096 10.692567 7.108721 5.142559 9.908818 3.882396 10.478770 2.165586 12.048841 3.445445 11.629462 5.614332 10.189401 1.094158 13.062904 2.176703 12.879858 7.328315 6.103502 4.566046 9.226645 10.876119 2.490256 12.401366 4.351650 11.654235 6.392588 4.928848 6.226481 11.006781 9.353274 10.625382 0.000000 8.741968 5.688195 9.569579 4.690422 8.325151 5.789899 10.692986 3.416187 7.109369 9.911203 5.143169 10.478333 3.882145 12.049074 2.165426 11.628738 3.445228 10.177619 5.621280 13.062820 1.094168 12.879189 2.176700 7.329456 9.236138 10.883947 6.101676 4.563985 12.400607 2.488944 11.653345 4.351514 9.334650 10.991602 10.613506 4.939461 6.402327 6.231121 14.101794 0.000000 5.055957 8.148291 5.321209 9.627542 5.931435 8.264774 3.910915 10.504003 7.338958 6.334126 10.319746 3.406104 9.965835 3.450516 11.914500 2.171843 10.906899 6.942503 10.748135 2.180349 12.713100 1.093822 12.264090 7.897760 7.206127 6.067164 9.799356 11.261086 4.346194 12.470301 2.511721 10.703207 7.438058 6.335578 7.803687 11.417765 9.952494 11.396543 2.502730 13.797318 0.000000 8.147228 5.055675 9.628734 5.321676 8.265172 5.931852 10.504687 3.911459 7.339597 10.321842 6.334956 9.965671 3.406254 11.915318 3.450614 10.906638 2.171906 10.739712 6.944997 12.713774 2.180386 12.264142 1.093819 7.898820 9.806615 11.267333 7.206231 6.067596 12.470269 4.345629 10.702729 2.511768 9.938745 11.407278 11.387936 6.338148 7.442697 7.804867 13.798147 2.502942 13.057089 0.000000 C19H19N2S2(1+) 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 0 320.34669999999977 AuxInfo=1/0/N:18,19,10,11,20,21,22,23,14,15,16,17,9,7,8,12,13,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:42SSNNC3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s5s6;s3;s4;s1s7;s2s8;s7;s8;s12;s13;s10;s11;s14;s15;s16s20;s17s21;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5088592 0.1154533 0.0960836 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= 17020 NPrTT= 84793 LenC2= 14050 LenP2D= 42729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.63D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1639.08048769145 -1638.35590479957 0.724582891880 -1639.29002802659 -0.934123227022 -1639.42206981112 -0.132041784537 -1639.53484689030 -0.112777079175 -1639.55272979137 -0.017882901070 -1639.55424456784 -0.001514776468 -1639.55472045314 -0.000475885302 -1639.55475376816 -0.000033315016 -1639.55475662772 -0.000002859563 -1639.55493538209 -0.000178754373 -1639.55494185890 -0.000006476803 -1639.55493490063 0.000006958268 -1639.55494331481 -0.000008414178 -1639.55494361649 -0.000000301685 -1639.55494361883 -0.000000002344 -1639.55494361888 -0.000000000049 -1639.55494361891 -0.000000000029 -1639.55494361887 0.000000000040 -1639.55494362 19 1.633121428358e+03 -8.024520402269e+03 2.652933587551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 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= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.17D+03 4.14D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.59D+02 3.09D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.07D+00 1.07D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 5.05D-04 2.43D-03. 89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 6.84D-08 2.29D-05. 14 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.58D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.94D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.847 0.030 259.755 6.135 -0.143 110.960 1076.660 0.153 558.747 22.910 -0.696 172.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6004.800S 2017-07-27T05:03:43.000+02:00 -88.25273 -88.25271 -14.19981 -14.19976 -10.12452 -10.12448 -10.08202 -10.08197 -10.07261 -10.07260 -10.06613 -10.06612 -10.04932 -10.03132 -10.03131 -10.03096 -10.03096 -10.02234 -10.02233 -10.02039 -10.02038 -10.00941 -10.00933 -7.85409 -7.85406 -5.87657 -5.87655 -5.87178 -5.87175 -5.86430 -5.86428 -1.05304 -1.05016 -0.91142 -0.91022 -0.89871 -0.87771 -0.84713 -0.82142 -0.81902 -0.80724 -0.79390 -0.78617 -0.76594 -0.71790 -0.71503 -0.70962 -0.68653 -0.66612 -0.66503 -0.64655 -0.62868 -0.59823 -0.59494 -0.59182 -0.57449 -0.56003 -0.54495 -0.54141 -0.53463 -0.52996 -0.52562 -0.52163 -0.52099 -0.50544 -0.50376 -0.50148 -0.49034 -0.47355 -0.47341 -0.46739 -0.46085 -0.45157 -0.44847 -0.44627 -0.43902 -0.43616 -0.43530 -0.43324 -0.42862 -0.42237 -0.41614 -0.39638 -0.39023 -0.37393 -0.34373 -0.33499 -0.33099 -0.29920 -0.21396 -0.16332 -0.15689 -0.15443 -0.14856 -0.14086 -0.13106 -0.10644 -0.10064 -0.06693 -0.05994 -0.03031 -0.02498 -0.02445 -0.02034 -0.01881 -0.00922 -0.00802 -0.00126 0.00487 0.00976 0.01862 0.02094 0.02832 0.02909 0.03395 0.03883 0.03993 0.04265 0.04897 0.05385 0.06158 0.06368 0.07806 0.07925 0.08372 0.09787 0.10117 0.10480 0.11299 0.11815 0.12394 0.12850 0.12877 0.13140 0.14428 0.15330 0.15383 0.15588 0.16128 0.16308 0.16893 0.17744 0.17870 0.18450 0.18853 0.19332 0.20375 0.21524 0.22054 0.22917 0.23415 0.23575 0.23754 0.24433 0.24455 0.24896 0.25358 0.25622 0.26473 0.26509 0.26851 0.26963 0.27322 0.27721 0.28997 0.29083 0.29220 0.29868 0.29978 0.30236 0.30989 0.31277 0.31681 0.32693 0.33035 0.33953 0.35076 0.35108 0.35574 0.36088 0.39033 0.39399 0.39769 0.40726 0.40765 0.43055 0.43778 0.44191 0.44917 0.45514 0.48998 0.50075 0.50171 0.50376 0.50574 0.51079 0.53060 0.53339 0.55171 0.55197 0.56120 0.56172 0.58631 0.59342 0.60573 0.61844 0.63453 0.71904 0.73222 0.75126 0.76474 0.79675 0.79979 0.81403 0.82254 0.82783 0.84084 0.84777 0.86894 0.87218 0.87963 0.88449 0.90123 0.90270 0.90715 0.92462 0.93595 0.93996 0.95878 0.96931 0.97236 0.98185 0.98630 0.99569 1.00289 1.01687 1.03257 1.03925 1.05482 1.06688 1.08194 1.08760 1.12387 1.12799 1.17293 1.17706 1.20328 1.21062 1.27486 1.35817 1.35867 1.43435 1.49777 4.93731 4.98638 4.99360 5.03922 5.10342 5.31796 7.38227 7.47626 22.15477 22.19813 22.26466 22.39282 22.40060 22.42389 22.42625 22.45233 22.45507 22.47067 22.49947 22.50384 22.53330 22.53604 22.55787 22.56119 22.62564 22.65927 22.65939 31.38315 31.42869 191.65817 191.76308 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 S S N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.293161 0.293216 -0.208978 -0.209116 -0.034386 -0.034248 0.608903 0.609325 -0.181480 -0.395191 -0.394626 -0.349431 -0.349719 -0.336910 -0.337237 -0.270667 -0.270539 -0.646392 -0.646080 -0.212539 -0.212283 -0.228118 -0.228228 0.255319 0.234546 0.251325 0.234226 0.250997 0.254595 0.254344 0.264709 0.264702 0.231368 0.248084 0.246893 0.248039 0.231505 0.246853 0.253967 0.253949 0.258050 0.258094 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S N N C C C C C C C C C C C C C C C C C C C 0.293161 0.293216 -0.208978 -0.209116 -0.034386 -0.034248 0.608903 0.609325 0.073839 0.090680 0.090598 -0.349431 -0.349719 -0.082315 -0.082893 -0.005959 -0.005838 0.079953 0.080316 0.041427 0.041667 0.029932 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