Gaussian 09 GINC-KIMIK2072 CBGUSER 000210699 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32504.inp" -scrdir="/scratch/" chk=000210699.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 000210699 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 14 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 9 18 19 3 5 7 4 8 6 22 23 6 10 11 9 24 25 12 13 26 27 14 28 15 29 16 17 20 30 15 31 32 21 33 34 35 36 37 38 39 40 41 42 21 43 44 1.5005 1.4943 1.4936 1.3593 1.4778 1.4874 1.5224 1.4655 1.5077 1.1054 1.1056 1.4284 1.3882 1.3849 1.5422 1.1103 1.1118 1.4122 1.4027 1.1102 1.1123 1.4052 1.0879 1.4064 1.0861 1.4031 1.4937 1.397 1.0892 1.3965 1.0884 1.0885 1.397 1.0883 1.0966 1.101 1.1001 1.1018 1.0994 1.1018 1.1014 1.0996 1.1021 1.3976 1.0876 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 18 3 3 5 2 2 4 3 3 3 6 6 22 2 2 6 4 4 5 2 2 2 9 9 24 3 3 12 1 1 1 7 7 26 5 5 14 6 6 15 8 8 16 8 8 20 10 10 15 11 11 14 12 12 21 12 12 12 34 34 35 1 1 1 37 37 38 1 1 1 40 40 41 13 13 21 16 16 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 19 19 5 7 7 4 8 8 6 22 23 22 23 23 6 10 10 5 11 11 9 24 25 24 25 25 12 13 13 7 26 27 26 27 27 14 28 28 15 29 29 16 17 17 20 30 30 15 31 31 14 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 20 44 44 110.3793 111.1262 110.0487 108.8827 127.8053 123.3119 111.2727 128.4278 120.2992 102.6589 111.4962 111.4933 112.3099 112.3074 106.6862 108.2384 131.291 120.4704 108.9472 130.1156 120.9371 110.7282 110.638 110.4856 109.9704 109.4175 105.4691 121.0764 119.0986 119.8245 108.8798 113.4692 108.8595 109.8979 109.0983 106.5408 118.3893 120.9601 120.6505 118.213 121.3278 120.4592 119.1926 120.6152 120.191 120.4347 119.532 120.0331 120.9818 119.296 119.7221 121.0083 119.2516 119.7401 120.572 119.779 119.649 112.9449 111.4464 110.9367 107.2663 107.3504 106.5763 108.9534 115.0156 108.9442 108.4916 106.9003 108.2368 108.8903 114.9344 109.1148 108.4142 107.084 108.1241 119.8202 120.0163 120.1635 120.156 119.8346 120.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 2 8 8 8 2 2 4 4 3 3 22 22 23 23 2 2 10 10 2 2 6 6 4 4 5 5 2 2 2 24 24 24 25 25 25 3 3 13 13 3 3 12 12 5 5 28 28 6 6 29 29 8 8 17 17 8 8 8 16 16 16 8 8 30 30 10 10 31 31 12 12 33 33 13 13 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 15 15 15 15 21 21 21 21 21 21 21 21 7 26 27 7 26 27 37 38 39 37 38 39 40 41 42 40 41 42 4 8 4 8 6 10 6 10 9 24 25 9 24 25 6 22 23 6 22 23 12 13 12 13 5 11 5 11 5 11 4 11 4 11 14 28 14 28 15 29 15 29 1 26 27 1 26 27 1 26 27 16 17 16 17 20 30 20 30 15 31 15 31 14 32 14 32 21 33 21 33 34 35 36 34 35 36 21 43 21 43 11 32 11 32 20 44 20 44 16 44 16 44 -160.0247 77.2496 -41.1937 77.5907 -45.1349 -163.5783 61.7356 -60.2912 178.0213 -175.2494 62.7239 -58.9637 -175.2886 62.8901 -58.724 62.1356 -59.6857 178.7002 0.07 179.877 -179.808 -0.001 -0.0704 179.7919 179.8143 -0.3235 102.7671 -19.4239 -135.8447 -77.0948 160.7142 44.2935 -0.0427 -120.4816 120.3918 -179.8675 59.6936 -59.4331 82.7757 -97.4929 -97.4327 82.2987 -0.0023 -179.9535 119.8735 -60.0777 -119.8734 60.1754 0.0422 179.9987 -179.8377 0.1188 -179.9553 -0.0813 -0.1071 179.7669 179.9029 -0.075 -0.0433 179.9788 170.9877 -64.164 52.3064 -66.4318 58.4164 174.8868 48.9717 173.82 -69.7097 179.693 0.0981 -0.0365 -179.6313 -179.7361 0.4388 -0.0013 -179.8264 0.0253 179.9745 -179.8491 0.1 -0.0393 -179.9956 179.9389 -0.0175 0.0424 -179.9061 179.639 -0.3095 -171.6449 -50.8081 67.778 8.7643 129.6011 -111.8128 0.0337 -179.9809 179.8579 -0.1567 0.0493 -179.9946 -179.8997 0.0564 -0.0103 -179.9924 179.9382 -0.0439 -0.0279 179.9541 179.9867 -0.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13322 LenP2D= 42220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.85D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00161 0.00393 0.00444 0.00512 0.00637 0.00901 0.01029 0.01293 0.01482 0.01621 0.01657 0.01820 0.01905 0.01974 0.02043 0.02070 0.02082 0.02088 0.02090 0.02107 0.02111 0.02128 0.02134 0.02159 0.02168 0.02191 0.02232 0.03202 0.04423 0.04615 0.05365 0.05455 0.05830 0.06836 0.06920 0.07015 0.07033 0.07247 0.07285 0.07381 0.08616 0.09197 0.09285 0.09499 0.12657 0.12885 0.15294 0.15527 0.15965 0.15983 0.15996 0.15999 0.16000 0.16000 0.16002 0.16011 0.16016 0.16029 0.16049 0.16077 0.16280 0.16438 0.17457 0.18384 0.19429 0.21453 0.21928 0.21998 0.22356 0.22705 0.23520 0.23951 0.24522 0.24562 0.24812 0.25098 0.25309 0.26577 0.27976 0.28482 0.29573 0.29982 0.30848 0.32424 0.32475 0.32620 0.32710 0.33011 0.33107 0.33199 0.33338 0.33441 0.33472 0.33507 0.33602 0.33703 0.33734 0.33784 0.33909 0.34152 0.34385 0.34863 0.34961 0.34980 0.34986 0.34992 0.35039 0.35091 0.35216 0.35799 0.36322 0.37432 0.38143 0.41514 0.41771 0.43357 0.43963 0.45432 0.45656 0.45915 0.46389 0.47041 0.48986 0.51020 0.53014 RFO step: Lambda=-2.48322719D-08. 1 2 0.00082504 0.00000092 0.00000089 0.00000004 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80070 2.79307 2.79218 2.61284 2.79772 2.85397 2.89427 2.81105 2.86752 2.09509 2.09621 2.69855 2.67238 2.65372 2.93725 2.08430 2.09379 2.70754 2.69197 2.11934 2.08978 2.67486 2.07150 2.68280 2.07201 2.68322 2.87376 2.66319 2.07229 2.67818 2.07134 2.07100 2.66626 2.07365 2.08697 2.09286 2.08450 2.08766 2.11734 2.08827 2.08765 2.11773 2.08424 2.67207 2.07065 2.07086 1.94899 1.97771 1.94623 1.90155 2.22889 2.15019 1.92184 2.24254 2.11855 1.80613 1.94337 1.94557 1.96167 1.96086 1.84911 1.90189 2.27976 2.10149 1.89319 2.28154 2.10841 1.94259 1.91661 1.93355 1.91280 1.87525 1.88161 2.13979 2.06830 2.07456 1.96982 1.95542 1.87654 1.89428 1.89916 1.86499 2.07127 2.11133 2.10055 2.07344 2.11214 2.09760 2.07074 2.13487 2.07726 2.12343 2.07260 2.08693 2.10812 2.08985 2.08521 2.10364 2.09146 2.08808 2.12723 2.07055 2.08535 1.93256 1.95003 1.94900 1.86938 1.89537 1.86405 1.91454 1.98038 1.91393 1.88421 1.88566 1.88252 1.90901 1.97269 1.92778 1.88660 1.87939 1.88564 2.08494 2.09661 2.10164 2.08515 2.09688 2.10109 -2.91445 1.22412 -0.81995 1.15335 -0.99126 -3.03533 0.98335 -1.12542 3.05159 -3.06748 1.10694 -0.99923 -3.11816 1.06226 -1.05262 0.94819 -1.15458 3.01373 0.01813 3.13574 -3.04792 0.06969 -0.01277 3.11828 3.05740 -0.09473 1.80401 -0.31729 -2.39382 -1.25218 2.90971 0.83318 -0.01629 -2.12736 2.09493 -3.13590 1.03622 -1.02468 1.10913 -2.06802 -2.05885 1.04719 0.00810 -3.12319 2.10675 -1.02454 -2.09275 1.05914 0.00206 3.13456 -3.13026 0.00225 -3.13146 0.00004 -0.00143 3.13008 3.13017 -0.00994 -0.00005 -3.14016 2.93822 -1.16664 0.85677 -1.22145 0.95687 2.98028 0.81851 2.99684 -1.26294 3.12869 0.01416 0.02277 -3.09176 -3.13424 0.03060 -0.02685 3.13799 -0.00155 3.13814 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-0.00001 0.00001 0.00000 0.00009 -0.00009 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00010 0.00011 -0.00013 -0.00003 0.00011 -0.00001 0.00008 0.00003 -0.00005 -0.00004 -0.00002 0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00016 0.00017 0.00016 -0.00011 -0.00009 -0.00011 -0.00002 -0.00001 -0.00006 0.00018 0.00019 0.00014 0.00012 0.00010 0.00009 -0.00014 -0.00017 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00011 0.00003 0.00014 -0.00071 -0.00076 -0.00074 -0.00074 -0.00079 -0.00077 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 0.00005 0.00010 0.00004 0.00009 0.00002 -0.00010 0.00002 -0.00010 0.00000 -0.00012 -0.00002 0.00009 -0.00011 0.00000 -0.00010 -0.00006 0.00001 0.00005 0.00012 0.00013 -0.00001 -0.00001 0.00003 0.00007 -0.00003 0.00010 0.00015 0.00004 0.00006 0.00010 0.00000 -0.00003 -0.00020 -0.00008 -0.00025 0.00002 -0.00001 0.00007 0.00004 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00004 0.00004 0.00021 0.00021 -0.00266 -0.00286 -0.00272 -0.00283 -0.00303 -0.00289 -0.00002 0.00003 0.00001 0.00007 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00006 2.80061 2.79301 2.79210 2.61283 2.79774 2.85396 2.89425 2.81106 2.86751 2.09509 2.09621 2.69856 2.67236 2.65371 2.93731 2.08429 2.09379 2.70751 2.69199 2.11934 2.08979 2.67486 2.07149 2.68280 2.07199 2.68323 2.87373 2.66319 2.07227 2.67817 2.07134 2.07100 2.66625 2.07365 2.08699 2.09288 2.08445 2.08767 2.11733 2.08827 2.08765 2.11771 2.08426 2.67205 2.07065 2.07086 1.94910 1.97773 1.94635 1.90156 2.22892 2.15016 1.92184 2.24263 2.11847 1.80614 1.94336 1.94558 1.96169 1.96084 1.84910 1.90188 2.27977 2.10148 1.89318 2.28155 2.10841 1.94252 1.91668 1.93356 1.91284 1.87526 1.88155 2.13988 2.06823 2.07455 1.96984 1.95547 1.87660 1.89423 1.89911 1.86495 2.07127 2.11131 2.10056 2.07344 2.11213 2.09761 2.07074 2.13497 2.07717 2.12343 2.07263 2.08690 2.10812 2.08987 2.08520 2.10364 2.09147 2.08807 2.12724 2.07057 2.08531 1.93260 1.94993 1.94911 1.86925 1.89534 1.86416 1.91453 1.98046 1.91396 1.88417 1.88562 1.88250 1.90902 1.97276 1.92778 1.88658 1.87936 1.88561 2.08493 2.09660 2.10165 2.08515 2.09687 2.10110 -2.91429 1.22430 -0.81979 1.15324 -0.99135 -3.03544 0.98333 -1.12544 3.05153 -3.06729 1.10713 -0.99909 -3.11804 1.06236 -1.05253 0.94805 -1.15474 3.01355 0.01813 3.13573 -3.04794 0.06966 -0.01276 3.11839 3.05744 -0.09459 1.80330 -0.31804 -2.39456 -1.25292 2.90893 0.83241 -0.01631 -2.12740 2.09491 -3.13591 1.03618 -1.02469 1.10917 -2.06793 -2.05881 1.04728 0.00813 -3.12329 2.10677 -1.02464 -2.09275 1.05903 0.00204 3.13465 -3.13037 0.00225 -3.13156 -0.00002 -0.00142 3.13013 3.13029 -0.00982 -0.00006 -3.14017 2.93826 -1.16656 0.85674 -1.22135 0.95702 2.98032 0.81857 2.99694 -1.26294 3.12866 0.01396 0.02269 -3.09200 -3.13421 0.03059 -0.02677 3.13803 -0.00155 3.13816 -3.13316 0.00655 -0.00291 -3.14144 3.13721 -0.00132 -0.00346 -3.13334 3.11214 -0.01774 2.56087 -1.64033 0.44636 -0.55373 1.52825 -2.66824 0.01077 -3.12872 3.12896 -0.01052 0.00376 -3.14089 -3.13595 0.00258 -0.01268 3.14124 3.11711 -0.01216 0.00905 3.13829 -3.13466 -0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.006180 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.418520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 21 9 18 19 3 5 7 4 8 6 22 23 6 10 11 9 24 25 12 13 26 27 14 28 15 29 16 17 20 30 15 31 32 21 33 34 35 36 37 38 39 40 41 42 21 43 44 1.4821 1.478 1.4776 1.3827 1.4805 1.5103 1.5316 1.4875 1.5174 1.1087 1.1093 1.428 1.4142 1.4043 1.5543 1.103 1.108 1.4328 1.4245 1.1215 1.1059 1.4155 1.0962 1.4197 1.0965 1.4199 1.5207 1.4093 1.0966 1.4172 1.0961 1.0959 1.4109 1.0973 1.1044 1.1075 1.1031 1.1047 1.1204 1.1051 1.1047 1.1207 1.1029 1.414 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 9 9 18 3 3 5 2 2 4 3 3 3 6 6 22 2 2 6 4 4 5 2 2 2 9 9 24 3 3 12 1 1 1 7 7 26 5 5 14 6 6 15 8 8 16 8 8 20 10 10 15 11 11 14 12 12 21 12 12 12 34 34 35 1 1 1 37 37 38 1 1 1 40 40 41 13 13 21 16 16 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 18 19 19 5 7 7 4 8 8 6 22 23 22 23 23 6 10 10 5 11 11 9 24 25 24 25 25 12 13 13 7 26 27 26 27 27 14 28 28 15 29 29 16 17 17 20 30 30 15 31 31 14 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 20 44 44 111.6687 113.3146 111.5108 108.951 127.706 123.1968 110.1136 128.4881 121.3841 103.4834 111.3471 111.4728 112.3955 112.3488 105.9464 108.9704 130.6206 120.4064 108.4716 130.7229 120.803 111.3023 109.8136 110.7844 109.5955 107.4441 107.8081 122.6011 118.505 118.8633 112.8621 112.0376 107.5177 108.5345 108.8138 106.856 118.6749 120.9701 120.3525 118.7996 121.0168 120.1836 118.6446 122.3192 119.0183 121.6633 118.7512 119.5722 120.7862 119.7398 119.4739 120.5295 119.8319 119.6384 121.8815 118.6336 119.4815 110.7277 111.7286 111.6692 107.1076 108.5967 106.8025 109.6952 113.4677 109.6603 107.9573 108.0405 107.8606 109.3781 113.0269 110.4538 108.0942 107.6814 108.0389 119.4582 120.1267 120.415 119.4701 120.1425 120.3836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 5 5 7 7 3 3 7 7 3 3 3 5 5 5 2 2 2 8 8 8 2 2 4 4 3 3 22 22 23 23 2 2 10 10 2 2 6 6 4 4 5 5 2 2 2 24 24 24 25 25 25 3 3 13 13 3 3 12 12 5 5 28 28 6 6 29 29 8 8 17 17 8 8 8 16 16 16 8 8 30 30 10 10 31 31 12 12 33 33 13 13 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 20 20 20 20 15 15 15 15 21 21 21 21 21 21 21 7 26 27 7 26 27 37 38 39 37 38 39 40 41 42 40 41 42 4 8 4 8 6 10 6 10 9 24 25 9 24 25 6 22 23 6 22 23 12 13 12 13 5 11 5 11 5 11 4 11 4 11 14 28 14 28 15 29 15 29 1 26 27 1 26 27 1 26 27 16 17 16 17 20 30 20 30 15 31 15 31 14 32 14 32 21 33 21 33 34 35 36 34 35 36 21 43 21 43 11 32 11 32 20 44 20 44 16 44 16 -166.9856 70.1372 -46.9794 66.0821 -56.7952 -173.9118 56.3418 -64.482 174.8433 -175.7534 63.4228 -57.2519 -178.6575 60.8631 -60.3107 54.3271 -66.1523 172.674 1.0386 179.6646 -174.6331 3.9929 -0.7318 178.6642 175.1763 -5.4277 103.3621 -18.1791 -137.1556 -71.7445 166.7143 47.7378 -0.9336 -121.8887 120.0306 -179.6738 59.371 -58.7096 63.5482 -118.489 -117.9631 59.9996 0.4644 -178.9455 120.7079 -58.702 -119.9056 60.6845 0.118 179.5973 -179.3505 0.1289 -179.4194 0.0024 -0.0817 179.3401 179.3455 -0.5698 -0.0029 -179.9181 168.3478 -66.8434 49.0893 -69.984 54.8248 170.7575 46.8973 171.7061 -72.3612 179.2605 0.8113 1.3047 -177.1445 -179.5785 1.7531 -1.5381 179.7934 -0.089 179.8022 -179.5145 0.3767 -0.1679 -179.9919 179.7481 -0.076 -0.2005 -179.5294 178.3009 -1.0281 146.8792 -93.8201 25.7305 -31.5645 87.7363 -152.7131 0.6184 -179.2644 179.2761 -0.6067 0.2167 -179.9589 -179.6748 0.1496 -0.7267 179.9803 178.5967 -0.6963 0.5193 179.8105 -179.5983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791553 0.000000 4.818073 1.359256 0.000000 6.068711 2.380538 1.522437 0.000000 4.578192 1.477790 2.309024 2.389954 0.000000 5.865440 2.354873 2.365784 1.507676 1.428388 0.000000 2.475384 1.487354 2.557013 3.833961 2.609664 3.778192 0.000000 5.184920 2.543935 1.465540 2.591710 3.746671 3.769270 3.181964 0.000000 1.500467 2.492890 3.483512 4.647534 3.301963 4.483306 1.542245 4.030893 0.000000 4.647626 2.611198 3.668093 3.708291 1.388185 2.445066 3.216906 5.070891 3.632217 0.000000 6.952326 3.672925 3.734628 2.623308 2.447894 1.384900 5.018332 5.098152 5.610197 2.844314 0.000000 5.790433 3.392646 2.505702 3.518351 4.611273 4.672155 3.769328 1.412158 4.876936 5.873271 5.962642 0.000000 5.461834 3.454229 2.472834 3.361574 4.607853 4.570851 3.945115 1.402721 4.325161 5.897901 5.833548 2.435603 0.000000 5.964953 3.833532 4.661604 4.268897 2.399259 2.780616 4.609091 6.120887 4.956506 1.405167 2.439589 6.943509 6.921391 0.000000 6.978927 4.239325 4.687551 3.853688 2.784144 2.395308 5.341134 6.132142 5.791487 2.438193 1.406403 6.981060 6.894640 1.396456 0.000000 6.556821 4.681581 3.780229 4.744657 5.963582 6.000221 4.863937 2.428078 5.798881 7.225815 7.279650 1.403062 2.794144 8.320831 8.344107 0.000000 6.085191 3.502734 2.929515 3.746417 4.496573 4.615819 3.872572 2.524670 5.271865 5.612983 5.798293 1.493742 3.808159 6.617930 6.696236 2.511523 0.000000 1.494281 4.898416 5.940781 7.047709 5.429760 6.696376 3.779356 6.387067 2.458828 5.265129 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5.472160 3.243558 1.087932 3.932231 6.199138 6.278990 2.171814 3.424253 7.501294 5.917721 4.511826 5.286786 7.565233 8.101030 5.263242 5.265737 4.064796 2.572942 4.124573 2.585370 0.000000 7.929507 4.512422 4.298490 2.929700 3.440692 2.159062 5.931310 5.519948 6.541029 3.930343 1.086068 6.351696 6.175012 3.422411 2.169359 7.596614 6.228811 8.617656 8.870460 7.449149 8.077766 3.066014 3.066345 6.628784 6.210804 6.656771 6.068275 5.018243 0.000000 5.375348 3.499637 2.673147 3.339350 4.455392 4.383552 4.075624 2.158777 4.134175 5.673453 5.554296 3.420698 1.089245 6.617096 6.567254 3.883384 4.681242 6.183654 5.390644 2.158978 3.406046 4.035730 2.948445 3.976165 5.163990 3.297409 4.559723 6.086866 5.892115 0.000000 6.358172 4.749722 5.684342 5.355984 3.385188 3.868986 5.319539 7.131382 5.537010 2.157776 3.421156 7.927091 7.923111 1.088447 2.154527 9.304002 7.542587 6.646757 7.732067 9.297916 9.915212 5.925462 5.927762 6.374695 4.974036 6.235321 4.677278 2.492432 4.314865 7.595451 0.000000 7.980954 5.326205 5.722041 4.765144 3.872616 3.381289 6.419723 7.148479 6.824110 3.419982 2.158483 7.985463 7.881471 2.154796 1.088540 9.340965 7.664432 8.412392 9.208858 9.250249 9.904581 5.106305 5.107553 7.358925 6.364163 7.234396 6.061496 4.317410 2.488905 7.518065 2.476089 0.000000 7.238505 5.485154 4.662542 5.581159 6.741237 6.795587 5.575949 3.416181 6.611540 7.957201 8.042685 2.160961 3.882431 9.048467 9.085820 1.088309 2.716952 8.618065 6.620611 3.405516 2.154153 5.311454 5.961366 4.670875 6.141977 6.347939 7.487857 8.194586 8.344775 4.971674 10.008770 10.068740 0.000000 6.714379 4.514498 4.011049 4.822233 5.519993 5.678071 4.679645 3.449203 6.078897 6.561324 6.820489 2.170470 4.603038 7.571891 7.683876 2.640069 1.096595 8.186410 6.463903 4.837212 4.033271 4.410722 5.589905 3.981889 4.880764 6.201916 6.803412 6.786062 7.226850 5.563096 8.453413 8.631055 2.386646 0.000000 5.290010 2.911831 2.787090 3.759565 3.884521 4.299962 3.074958 2.791734 4.568340 4.843114 5.494524 2.155470 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5.542131 6.749731 3.073994 5.346960 2.472464 5.792011 7.949570 5.405643 5.916304 7.155924 8.118569 5.993133 5.468412 2.443216 0.000000 6.767227 4.898744 3.813761 4.564459 6.069510 5.928860 5.287670 2.474486 5.752922 7.410929 7.166086 2.856662 1.409298 8.431942 8.329362 2.439898 4.376067 7.696552 6.458988 0.000000 7.028291 5.329484 4.338884 5.276118 6.628078 6.620831 5.512605 2.852553 6.190269 7.941414 7.916630 2.474476 2.438346 9.049726 9.042146 1.410924 3.849029 8.110234 6.490322 1.413999 0.000000 6.968447 3.159047 2.193429 1.108676 3.166415 2.194008 4.589494 2.947198 5.582532 4.440678 3.034239 3.766106 3.607343 4.898484 4.338106 4.884202 4.054285 7.992093 7.484661 4.774717 5.319473 0.000000 6.534221 3.148940 2.195456 1.109265 3.161125 2.193882 4.537026 2.945029 5.060557 4.441444 3.044534 4.235951 3.023539 4.906015 4.348869 5.226287 4.955179 7.314330 7.142786 4.322389 5.279318 1.770702 0.000000 2.867654 2.150966 2.751018 4.224354 3.517848 4.510056 1.102962 2.848567 2.186861 4.280260 5.847321 2.885488 3.873497 5.670074 6.327652 3.906417 2.850119 4.266571 2.847136 4.687338 4.698556 4.814898 4.857952 0.000000 2.659386 2.167047 3.389507 4.507990 2.871867 4.192264 1.107987 4.122652 2.162425 3.073148 5.300262 4.279720 5.262277 4.463219 5.401448 5.486317 3.781214 3.984273 3.280396 6.280959 6.375119 5.123363 5.315808 1.786518 0.000000 2.168320 2.825391 3.443824 4.565085 3.730641 4.650780 2.186761 3.773275 1.121505 4.305657 5.822751 4.543896 4.076292 5.548449 6.197564 5.378848 5.067059 2.827158 2.750519 5.000328 5.584211 5.530186 4.745313 2.477720 3.082750 0.000000 2.099072 2.682567 3.803437 4.604936 2.913736 4.100085 2.178876 4.690342 1.105862 2.928327 5.020966 5.478385 5.276714 4.113508 5.016352 6.579768 5.619988 2.568090 3.399671 6.416856 6.995748 5.596437 4.968544 3.086247 2.563984 1.788842 0.000000 3.914254 2.947855 4.239491 4.579291 2.190184 3.465652 3.008522 5.532697 3.224822 1.096190 3.959057 6.141147 6.509117 2.184798 3.455777 7.490269 5.741784 4.558791 5.158436 7.792881 8.224665 5.300879 5.302800 4.077560 2.580547 4.132569 2.569333 0.000000 7.905672 4.548453 4.348695 2.966733 3.462020 2.181988 5.982561 5.598172 6.530356 3.959338 1.096458 6.630753 6.063365 3.455928 2.186996 7.845832 6.751007 8.552792 8.886819 7.379867 8.185848 3.093600 3.108557 6.684656 6.294226 6.648681 5.996901 5.055465 0.000000 6.057628 3.743906 2.684502 3.047665 4.571595 4.263838 4.512880 2.175925 4.763195 5.884631 5.388991 3.449684 1.096608 6.739968 6.533871 3.897816 4.758224 6.811113 6.230998 2.171195 3.431401 3.613849 2.512137 4.373488 5.564213 4.000737 5.098827 6.418828 5.598617 0.000000 6.279324 4.789716 5.752206 5.407577 3.429981 3.912154 5.354356 7.218742 5.506517 2.178147 3.451082 7.997215 8.074740 1.096108 2.176849 9.395325 7.617835 6.623686 7.610533 9.459550 10.056161 5.978034 5.987851 6.417006 5.024742 6.227956 4.623559 2.513154 4.353757 7.771098 0.000000 7.922001 5.375056 5.794450 4.821633 3.915408 3.425620 6.473459 7.245840 6.802215 3.450335 2.182771 8.190706 7.903207 2.178482 1.095928 9.540206 8.019232 8.352014 9.155360 9.296327 10.042761 5.158082 5.171948 7.421109 6.446607 7.225327 5.991085 4.353605 2.516125 7.452504 2.498512 0.000000 7.062439 5.448258 4.726815 5.825237 6.783603 6.985891 5.401505 3.444009 6.440127 7.969951 8.301582 2.171069 3.898441 9.145447 9.293879 1.097331 2.708447 8.369514 6.383681 3.432740 2.172271 5.683392 6.217905 4.441593 5.951312 6.177597 7.331531 8.114447 8.686655 4.995045 10.080914 10.316600 0.000000 6.683326 4.467246 4.030814 4.987178 5.542642 5.814994 4.575778 3.434729 6.000803 6.564792 7.012286 2.172802 4.583798 7.643689 7.841669 2.680485 1.104378 8.125365 6.343880 4.846181 4.063834 4.677872 5.758681 3.880606 4.761892 6.135065 6.713178 6.716451 7.478632 5.540272 8.508294 8.819972 2.454645 0.000000 4.973149 3.439977 3.490873 4.785235 4.664983 5.337739 3.071455 3.156405 4.456464 5.526494 6.627337 2.187730 4.423158 6.778986 7.254415 3.059582 1.107493 6.435943 4.636808 4.912643 4.356020 4.860370 5.597981 2.301527 3.185107 4.731915 5.246581 5.456328 7.312180 5.272807 7.561063 8.302127 3.111417 1.779263 0.000000 5.766150 2.926136 2.672914 3.536265 3.812855 4.119600 3.359073 2.745631 4.871065 4.825186 5.298553 2.183614 4.137398 5.859058 6.061741 3.420912 1.103069 7.159037 5.818983 4.905329 4.619210 3.351392 4.475971 3.049885 3.513798 5.141485 5.374049 5.077770 5.857839 4.847898 6.741129 7.049845 3.720456 1.792594 1.774708 0.000000 2.122645 4.934592 6.058202 6.903889 5.114819 6.325714 4.044511 6.761828 2.671950 4.725088 7.075257 7.406339 7.217187 5.687155 6.787625 8.342362 7.500533 1.104743 3.397868 8.176611 8.696853 7.905171 7.190915 4.715791 4.108095 3.177472 2.308963 4.015145 8.065925 7.028514 5.816193 7.616426 8.996927 8.549919 6.898927 7.389093 0.000000 2.181507 5.278370 6.124709 7.149699 5.850484 6.936921 4.295839 6.458034 2.800331 5.860723 7.881109 7.068931 6.648590 6.952695 7.879783 7.745638 7.439525 1.120449 2.786214 7.369638 7.887767 8.159786 7.281306 4.613115 4.689995 2.721427 2.978627 5.307028 8.783929 6.495438 7.275180 8.782999 8.407556 8.459732 6.844977 7.567011 1.799754 0.000000 2.122446 5.865998 6.938847 8.035101 6.366141 7.649616 4.630813 7.356381 3.403073 6.095429 8.552830 7.729906 7.821715 7.197329 8.344356 8.472397 7.767890 1.105065 2.672958 8.556438 8.859525 8.971579 8.375311 4.965131 4.609323 3.835400 3.580379 5.272018 9.556896 7.821626 7.329043 9.226024 8.970684 8.726541 6.983297 7.868084 1.788231 1.798909 0.000000 2.118213 5.518250 6.396706 7.775451 6.472136 7.738476 4.046477 6.421736 3.418013 6.565871 8.892568 6.386554 6.995153 7.895911 8.954165 6.904723 6.340368 2.645540 1.104738 7.470604 7.423511 8.539769 8.229681 3.845484 4.048573 3.767112 4.208050 5.809847 9.862946 7.320400 8.237081 9.963118 7.190012 7.143904 5.418780 6.711905 3.646022 3.073389 2.395203 0.000000 2.175878 4.790384 5.377086 6.770693 5.925735 6.992425 3.530029 5.187052 2.794933 6.351215 8.235814 5.324981 5.497707 7.700864 8.540547 5.722024 5.682239 2.801595 1.120655 5.888810 5.990877 7.570445 7.049081 3.161111 4.021656 2.601922 3.758246 5.852266 9.099438 5.781496 8.238744 9.585994 6.180887 6.548294 4.971302 6.143241 3.816345 2.681430 3.142504 1.801480 0.000000 2.130398 4.188175 4.933530 6.392888 5.350691 6.531115 2.735560 4.854804 2.743607 5.716630 7.790035 4.671220 5.600841 7.122562 8.039159 5.260446 4.561558 3.400191 1.102931 6.100971 5.942037 7.039574 6.937623 2.229754 2.851550 3.104920 3.758815 5.133722 8.708410 6.083432 7.640533 9.102740 5.538234 5.368244 3.650378 4.983958 4.230450 3.819709 3.652342 1.782427 1.799393 0.000000 7.437775 5.760865 4.679178 5.265770 6.852087 6.626600 6.162969 3.463293 6.437561 8.181147 7.786788 3.952382 2.176444 9.144932 8.975490 3.437160 5.471730 8.222355 7.129312 1.095742 2.183763 5.511583 4.819936 5.613867 7.200539 5.564243 7.051401 8.590988 7.919105 2.500491 10.172740 9.901294 4.343064 5.918466 5.990815 5.981525 8.701755 7.762471 9.091683 8.117361 6.436080 6.888686 0.000000 7.861205 6.407939 5.434713 6.341548 7.721109 7.707338 6.507189 3.948370 7.127432 9.026586 8.990169 3.462270 3.435441 10.144476 10.131650 2.178170 4.712427 8.907140 7.183720 2.183520 1.095854 6.338027 6.294094 5.632893 7.348703 6.482620 7.975823 9.282881 9.223764 4.341780 11.147890 11.125896 2.501291 4.752518 5.166902 5.560044 9.562640 8.626973 9.599466 8.043946 6.606129 6.639748 2.523003 0.000000 0.3292786 0.2392141 0.1593193 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= 248 249 249 250 250 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13285 LenP2D= 41980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.149734314185 -829.290309888623 -0.140575574439 -829.499745283363 -0.209435394740 -829.492484771595 0.007260511768 -829.506435855289 -0.013951083694 -829.507250499509 -0.000814644220 -829.507272809821 -0.000022310312 -829.507278046292 -0.000005236471 -829.507300584268 -0.000022537976 -829.507305999406 -0.000005415138 -829.507304862321 0.000001137085 -829.507306249071 -0.000001386750 -829.507306256403 -0.000000007333 -829.507306257238 -0.000000000834 -829.507306257371 -0.000000000133 -829.507306257392 -0.000000000022 -829.507306257 16 8.258377369411e+02 -5.111068368572e+03 1.863017204573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. 3.83102691e-01 6.58577167e-02 2.66904344e-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 43 44 7 6 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 1 1 1 1 0.004954841 -0.003072550 0.019418531 -0.010978306 -0.001463204 -0.005301310 -0.000945898 0.013665259 0.005745225 -0.000807511 -0.001600156 0.000081419 0.013748274 0.011840511 0.004926660 0.007567089 -0.002745658 -0.001136190 0.006107231 -0.000680391 -0.007005507 -0.000727200 -0.004121552 -0.000269277 -0.006222604 -0.009030817 -0.012869733 -0.004835886 -0.009886746 -0.003660027 -0.002830436 0.004282238 0.001748172 0.003260558 0.000824560 -0.004474620 -0.000706306 -0.001045923 0.006296061 -0.005373419 -0.009480042 -0.003732271 -0.010761757 0.006987675 0.003326500 0.002381390 0.001296770 -0.003234768 -0.007528527 -0.000631150 -0.009858940 -0.004730460 0.000999586 -0.015399795 -0.009693599 0.001193904 -0.014166537 0.005052244 -0.001075377 0.009262187 0.011766968 0.001962680 0.001005401 0.000649123 0.002100604 -0.000414194 0.000889449 0.001320539 0.001611546 -0.002044607 0.000505773 0.003084128 -0.000345741 -0.002341563 0.004897213 0.004045935 -0.000038673 0.002579309 0.003396000 -0.001482820 -0.002725428 0.000060616 -0.005079860 -0.002349095 -0.001104919 0.006284312 0.002540449 -0.002716336 -0.001605011 0.003393812 -0.004583242 -0.002532257 -0.000859908 -0.005183070 0.001064553 0.000664158 0.002028981 0.001527448 -0.004886825 0.004584271 0.001373694 -0.001945662 -0.002362831 -0.001212022 -0.000834871 -0.003830505 0.003246958 -0.000730676 -0.002051414 0.000867047 0.001116867 0.005339540 0.001518707 0.009588775 0.001530448 -0.002167149 -0.000687246 0.000464029 -0.002404993 -0.000524127 0.003196693 0.000553241 0.010798717 0.001177417 0.000415327 -0.000213725 0.003009089 -0.000870391 0.004780194 0.005154386 0.000736919 0.000415407 0.019418531 0.005366399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -829.515893770217 -829.515900510874 -0.000006740657 -829.516005056536 -0.000104545662 -829.516007267629 -0.000002211093 -829.516005362066 0.000001905562 -829.516009925772 -0.000004563706 -829.516010050786 -0.000000125014 -829.516010052814 -0.000000002029 -829.516010052954 -0.000000000140 -829.516010053030 -0.000000000076 -829.516010053 10 8.250439482779e+02 -5.081393476675e+03 1.848601324774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.983848 -9.915113 -9.913361 -9.913044 -9.906341 -9.905797 -9.905105 -9.904918 -9.904622 -9.904001 -9.903432 -9.902806 -9.902787 -9.902447 -9.900671 -9.900611 -9.899856 -9.899387 -9.898372 -9.892076 -9.887315 -0.829431 -0.799646 -0.776095 -0.740638 -0.700157 -0.696258 -0.682384 -0.668300 -0.635879 -0.630343 -0.621144 -0.614335 -0.574785 -0.559251 -0.532611 -0.519928 -0.516531 -0.508885 -0.479886 -0.445966 -0.438993 -0.420032 -0.417745 -0.412119 -0.408770 -0.403318 -0.392287 -0.387353 -0.383584 -0.381528 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3.019740 2.923763 2.923619 3.574553 57.410409 57.407496 57.409707 57.389253 57.412213 57.404957 57.405048 57.397587 57.409779 57.402296 57.398940 57.408143 57.397444 57.388729 57.397701 57.389009 57.402903 57.381031 57.391193 57.392976 80.072068 8.250439482779D+02 PT12092.100S 2017-11-20T19:58:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C 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 H H H H -0.082610 0.274007 0.023326 -0.681041 0.158706 0.272027 -0.551241 0.222503 -0.396322 -0.439600 -0.436485 0.278791 -0.431180 -0.253534 -0.243449 -0.430909 -0.853704 -0.629613 -0.628395 -0.253915 -0.240185 0.248065 0.249045 0.231208 0.222573 0.209624 0.235033 0.255254 0.247187 0.250070 0.226809 0.226730 0.239956 0.229640 0.252039 0.234549 0.229240 0.196577 0.222842 0.224753 0.197793 0.232447 0.231796 0.229594 0.00000 -9.90580 -9.90511 -9.90492 -9.90462 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22.69752 22.70244 22.72023 22.72443 22.79193 22.79551 22.83041 31.53446 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 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-0.03264 -0.02036 0.09062 -0.01086 -0.03217 0.02132 0.00192 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15941 0.83093 0.83355 0.73029 0.99928 0.89458 1.11253 0.14319 0.06639 0.30377 1.17440 0.81374 0.74928 0.44313 0.89120 0.89143 0.79564 -0.07163 -0.07241 0.14842 1.17437 0.81373 0.74078 0.54657 0.89635 0.87669 0.80512 -0.10166 -0.00179 0.20052 1.17423 0.81408 0.72126 0.69144 0.86207 0.91442 0.91839 0.15571 0.19608 0.23160 1.17437 0.81369 0.75258 0.48298 0.91487 0.88869 0.80146 -0.04355 -0.06410 0.13539 1.17437 0.81378 0.75376 0.40882 0.91352 0.87905 0.79587 -0.08562 -0.05825 0.13310 1.17422 0.81407 0.71861 0.69189 0.92987 0.86670 0.89369 0.22324 0.08379 0.14817 1.17435 0.81376 0.74809 0.50879 0.89970 0.78511 0.91616 -0.09012 0.21122 -0.18380 1.17437 0.81413 0.73070 0.64407 0.93934 0.80007 0.87570 0.24631 0.02540 0.13409 1.17436 0.81401 0.74875 0.55915 0.91361 0.90387 0.80320 0.04624 0.21432 0.24634 1.17437 0.81404 0.74811 0.56854 0.91662 0.90192 0.80188 0.04220 0.21534 0.24037 1.17442 0.81382 0.75296 0.44916 0.90844 0.76076 0.89678 -0.09494 0.20990 -0.11310 1.17439 0.81396 0.75175 0.55325 0.91988 0.76462 0.92423 0.09432 0.24911 0.16561 1.17442 0.81413 0.75422 0.52657 0.92581 0.88564 0.79069 0.09030 0.08216 0.20251 1.17441 0.81417 0.75448 0.52251 0.92923 0.87910 0.79325 0.12997 0.04311 0.20157 1.17439 0.81402 0.75149 0.54540 0.91173 0.76944 0.92969 0.08354 0.24920 0.14673 1.17418 0.81427 0.72100 0.75013 0.93354 0.92279 0.87665 0.23500 0.22445 0.17469 1.17431 0.81432 0.73466 0.68197 0.93138 0.85657 0.88304 0.21439 0.14901 0.17646 1.17429 0.81434 0.73359 0.69299 0.80426 0.94698 0.92459 0.10208 0.22109 0.20801 1.17440 0.81414 0.75278 0.53250 0.91266 0.76444 0.93127 0.02123 0.24425 0.10589 1.17442 0.81414 0.75445 0.53296 0.93116 0.76053 0.91245 0.14647 0.24278 -0.02344 0.50456 0.24353 0.50490 0.25366 0.51666 0.24803 0.50887 0.27482 0.51016 0.29366 0.51772 0.24403 0.51601 0.23309 0.51652 0.24284 0.51696 0.24781 0.51636 0.26055 0.51620 0.26038 0.51658 0.25341 0.51053 0.26576 0.50880 0.26188 0.50842 0.24908 0.51378 0.26024 0.50884 0.30408 0.51338 0.26544 0.51338 0.26795 0.50803 0.30344 0.51602 0.24868 0.51628 0.25670 0.51626 0.25724 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C 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 H H H H -0.073912 0.236816 0.049332 -0.679282 0.143635 0.271572 -0.544266 0.216730 -0.384182 -0.423840 -0.423386 0.241796 -0.411120 -0.246444 -0.241807 -0.375631 -0.826708 -0.616105 -0.622223 -0.253559 -0.245902 0.251914 0.241444 0.235306 0.216310 0.196179 0.238249 0.250897 0.240642 0.235234 0.223090 0.223420 0.230007 0.223702 0.229322 0.242499 0.225976 0.187083 0.221186 0.218671 0.188538 0.235303 0.227017 0.226499 0.00000 3.69079400e-01 2.74388502e-02 2.02880309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9381 0.0697 0.5157 1.0728 -118.1692 -121.5002 -122.8678 -0.8700 -2.5824 0.9486 2.6766 -0.6545 -2.0221 -0.8700 -2.5824 0.9486 -25.6455 -9.4989 3.8407 -15.2749 16.6373 1.3275 16.5755 20.0173 12.5203 -7.1413 -4678.7447 -3664.1632 -860.9888 -82.8813 98.6440 -299.1173 -168.9034 127.3534 -145.1866 -1453.1065 -989.1379 -779.8729 3.0076 -8.9241 -42.0536 0 -829.5160101 9.731E-9 1.077E-5 1.9899649,-0.4865978,-1.5033671,-0.6468177,-1.9199148,0.7052628 C01 [X(C20H23N1)] 0.3690794 0.0274389 0.2028803 @ 0.000011632 -0.000003304 0.000006244 0.000014493 -0.000004534 0.000034495 -0.000003662 -0.000014387 0.000004047 0.000009256 0.000003179 -0.000010640 -0.000025111 -0.000010848 -0.000016903 -0.000004480 0.000007817 0.000001624 0.000009624 0.000019760 -0.000000527 0.000001554 0.000018296 0.000003111 0.000007902 -0.000041997 -0.000011339 0.000002591 0.000009272 0.000000262 -0.000002057 0.000002039 0.000006629 -0.000019967 -0.000004553 0.000003449 -0.000007666 -0.000019236 0.000007239 -0.000004756 0.000009376 0.000005373 0.000005632 -0.000009317 -0.000003398 0.000008211 -0.000004998 -0.000007612 0.000004680 0.000009861 0.000010645 0.000026093 0.000020650 -0.000010872 -0.000027820 0.000016177 0.000032862 0.000010575 0.000003683 -0.000008055 -0.000014809 -0.000003775 0.000008078 -0.000000239 -0.000004610 0.000007027 -0.000001339 -0.000003291 0.000000680 0.000001341 0.000000233 -0.000009792 0.000004427 0.000001299 -0.000008812 -0.000006204 0.000005519 -0.000005824 -0.000006799 0.000006197 0.000007815 0.000002558 0.000009276 0.000004262 0.000005594 -0.000010668 -0.000002598 0.000007595 -0.000001875 -0.000004458 0.000002252 0.000007349 0.000002026 0.000003777 -0.000003765 -0.000002186 0.000000488 0.000002095 0.000013899 -0.000013072 -0.000002371 -0.000003746 0.000015432 0.000012150 0.000003215 0.000016629 0.000003518 -0.000000665 -0.000003820 -0.000004769 -0.000002303 -0.000017681 -0.000010944 -0.000011873 -0.000007250 -0.000004206 -0.000001295 0.000000133 0.000003244 -0.000003171 0.000000125 -0.000007361 -0.000026028 0.000000626 0.000010221 -0.000010481 -0.000001594 -0.000008508 -0.000002797 -0.000004895 -0.000001893 0.000002391 254.22069999999985 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210699 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1187.inp" -scrdir="/scratch/" chk=000210699-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 000210699 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 14 12 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 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000044 0.109686 0.026080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.760852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.2322124616 256 596 256 75 75 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.845077 0.000000 4.900189 1.382658 0.000000 6.094851 2.390383 1.531582 0.000000 4.570268 1.480488 2.330914 2.390583 0.000000 5.852515 2.367614 2.394179 1.517424 1.428011 0.000000 2.530298 1.510258 2.597481 3.865725 2.630803 3.808390 0.000000 5.319225 2.585459 1.487545 2.632771 3.789057 3.822788 3.233312 0.000000 1.482065 2.530294 3.543392 4.659332 3.291516 4.469809 1.554324 4.130239 0.000000 4.598661 2.630176 3.713840 3.735999 1.414160 2.466425 3.235553 5.134763 3.604257 0.000000 6.918513 3.701494 3.782659 2.656126 2.462733 1.404287 5.059580 5.172730 5.590390 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2.301527 3.185106 4.731915 5.246580 5.456328 7.312181 5.272808 7.561063 8.302128 3.111418 1.779264 0.000000 5.766149 2.926136 2.672914 3.536264 3.812855 4.119599 3.359073 2.745630 4.871065 4.825185 5.298551 2.183614 4.137398 5.859058 6.061740 3.420912 1.103069 7.159037 5.818983 4.905329 4.619210 3.351391 4.475971 3.049885 3.513798 5.141485 5.374049 5.077770 5.857839 4.847898 6.741128 7.049844 3.720457 1.792594 1.774709 0.000000 2.122645 4.934592 6.058202 6.903889 5.114819 6.325715 4.044511 6.761828 2.671949 4.725087 7.075256 7.406339 7.217187 5.687155 6.787625 8.342362 7.500533 1.104743 3.397868 8.176612 8.696852 7.905171 7.190915 4.715791 4.108095 3.177472 2.308963 4.015144 8.065925 7.028514 5.816193 7.616427 8.996928 8.549919 6.898927 7.389093 0.000000 2.181507 5.278370 6.124709 7.149699 5.850483 6.936921 4.295838 6.458033 2.800330 5.860723 7.881108 7.068931 6.648590 6.952695 7.879783 7.745638 7.439525 1.120449 2.786214 7.369638 7.887767 8.159786 7.281306 4.613114 4.689995 2.721426 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5.990877 7.570445 7.049082 3.161111 4.021655 2.601922 3.758245 5.852266 9.099438 5.781497 8.238743 9.585994 6.180888 6.548294 4.971302 6.143241 3.816345 2.681429 3.142504 1.801479 0.000000 2.130398 4.188176 4.933530 6.392888 5.350690 6.531116 2.735560 4.854804 2.743607 5.716631 7.790034 4.671220 5.600841 7.122562 8.039159 5.260446 4.561558 3.400191 1.102930 6.100971 5.942037 7.039574 6.937624 2.229754 2.851550 3.104920 3.758815 5.133722 8.708411 6.083433 7.640533 9.102741 5.538235 5.368244 3.650378 4.983959 4.230450 3.819709 3.652342 1.782426 1.799393 0.000000 7.437776 5.760866 4.679179 5.265771 6.852088 6.626600 6.162970 3.463293 6.437561 8.181147 7.786788 3.952382 2.176445 9.144932 8.975491 3.437161 5.471731 8.222356 7.129313 1.095743 2.183763 5.511584 4.819936 5.613867 7.200539 5.564244 7.051401 8.590989 7.919106 2.500492 10.172740 9.901294 4.343064 5.918467 5.990815 5.981526 8.701755 7.762471 9.091684 8.117361 6.436081 6.888687 0.000000 7.861205 6.407939 5.434714 6.341547 7.721108 7.707337 6.507188 3.948369 7.127431 9.026585 8.990168 3.462270 3.435441 10.144476 10.131650 2.178170 4.712426 8.907140 7.183720 2.183519 1.095853 6.338027 6.294094 5.632893 7.348702 6.482620 7.975823 9.282880 9.223764 4.341781 11.147889 11.125896 2.501290 4.752518 5.166902 5.560044 9.562640 8.626972 9.599466 8.043945 6.606129 6.639748 2.523003 0.000000 C20H23N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:17,18,19,21,15,20,14,16,11,13,10,7,9,4,12,6,8,5,2,3,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CC3C3CC3CC3C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s3;s1s7;s5;s6;s8;s8;s10;s11s14;s12;s12;s1;s1;s13;s16s20;s4;s4;s7;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3292786 0.2392141 0.1593193 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= 14878 NPrTT= 75201 LenC2= 13285 LenP2D= 41980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.33D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 249 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.180187066688 -829.305522584493 -0.125335517806 -829.502970739172 -0.197448154679 -829.495288330644 0.007682408527 -829.514895806872 -0.019607476228 -829.515770700065 -0.000874893193 -829.515794301025 -0.000023600961 -829.515798739469 -0.000004438444 -829.515954857253 -0.000156117784 -829.515961057964 -0.000006200712 -829.515958897723 0.000002160241 -829.515961629101 -0.000002731378 -829.515961645461 -0.000000016360 -829.515961647037 -0.000000001575 -829.515961647211 -0.000000000175 -829.515961647222 -0.000000000010 -829.515961647 16 8.250443281201e+02 -5.081394347406e+03 1.848601845177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.84D+02 1.90D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.02D+02 2.29D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 5.05D-01 5.78D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.71D-04 9.93D-04. 72 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.50D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 3.21D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.21D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.109 6.213 200.701 -8.415 19.371 168.512 564.568 -5.907 339.479 -27.741 63.452 325.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6589.400S 2017-11-20T20:26:03.000+01:00 -13.98385 -9.91510 -9.91337 -9.91304 -9.90632 -9.90577 -9.90510 -9.90491 -9.90462 -9.90401 -9.90343 -9.90280 -9.90278 -9.90245 -9.90066 -9.90060 -9.89985 -9.89938 -9.89837 -9.89207 -9.88731 -0.82943 -0.79964 -0.77609 -0.74064 -0.70015 -0.69626 -0.68238 -0.66829 -0.63587 -0.63034 -0.62114 -0.61433 -0.57478 -0.55925 -0.53261 -0.51993 -0.51653 -0.50888 -0.47988 -0.44596 -0.43899 -0.42003 -0.41774 -0.41212 -0.40877 -0.40332 -0.39228 -0.38735 -0.38358 -0.38153 -0.36788 -0.36371 -0.36036 -0.35489 -0.34293 -0.33930 -0.33674 -0.32905 -0.32303 -0.31767 -0.31391 -0.30921 -0.30445 -0.30290 -0.29805 -0.29257 -0.28859 -0.27777 -0.24796 -0.22259 -0.21608 -0.21466 -0.18162 -0.15550 -0.05739 -0.03558 -0.03120 -0.02631 0.01588 0.07453 0.08161 0.09008 0.09299 0.10245 0.10406 0.10696 0.11037 0.11728 0.12214 0.13214 0.13270 0.13545 0.13679 0.13959 0.14379 0.14876 0.15368 0.15520 0.16442 0.16753 0.16785 0.17341 0.17773 0.18552 0.18965 0.19533 0.19755 0.19881 0.21171 0.21395 0.21692 0.22205 0.22855 0.23318 0.23956 0.24257 0.24340 0.25464 0.25883 0.26509 0.27219 0.28288 0.28544 0.28891 0.29460 0.29967 0.30174 0.31374 0.31500 0.32129 0.32314 0.32979 0.33780 0.34236 0.34919 0.35675 0.35712 0.36337 0.36566 0.37093 0.37312 0.37862 0.38324 0.38681 0.39346 0.39603 0.40324 0.40585 0.40954 0.41231 0.41660 0.42643 0.43295 0.43404 0.44017 0.45081 0.45598 0.45943 0.46806 0.47832 0.49024 0.49671 0.50239 0.51378 0.52958 0.53622 0.54385 0.55817 0.57596 0.58110 0.59164 0.60037 0.60166 0.60895 0.62442 0.62679 0.63573 0.64661 0.66686 0.67046 0.68821 0.70900 0.71936 0.74904 0.75928 0.78098 0.78855 0.82506 0.84072 0.85271 0.86808 0.90335 0.90880 0.91740 0.92797 0.94136 0.95313 0.95711 0.96695 0.97866 0.98921 0.99697 1.00509 1.01513 1.02652 1.04170 1.07597 1.08415 1.09378 1.09820 1.10071 1.13114 1.13579 1.14064 1.15353 1.16373 1.17896 1.19173 1.20183 1.21173 1.22300 1.24682 1.25154 1.27166 1.29563 1.30039 1.31352 1.31742 1.38405 1.42954 1.44905 1.47754 1.48451 1.53050 22.31502 22.42753 22.51596 22.53749 22.57366 22.58134 22.59119 22.60029 22.61775 22.63278 22.64188 22.65938 22.68167 22.69752 22.70244 22.72023 22.72444 22.79194 22.79552 22.83044 31.53447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C 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 H H H H -0.073843 0.237044 0.049432 -0.679388 0.143725 0.271436 -0.544288 0.216790 -0.384195 -0.423999 -0.423407 0.241910 -0.411248 -0.246453 -0.241790 -0.375763 -0.826769 -0.616174 -0.622260 -0.253563 -0.245904 0.251929 0.241452 0.235287 0.216308 0.196159 0.238239 0.250956 0.240673 0.235294 0.223093 0.223434 0.230058 0.223708 0.229320 0.242495 0.226002 0.187084 0.221193 0.218687 0.188556 0.235284 0.227011 0.226488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.073843 0.237044 0.049432 -0.186007 0.143725 0.271436 -0.092692 0.216790 0.050203 -0.173044 -0.182734 0.241910 -0.175954 -0.023360 -0.018356 -0.145706 -0.131246 0.018104 0.020267 -0.026552 -0.019416 0.00000 3.57177761e-01 3.91727290e-02 -2.21559965e-01 3.13109175e+02 6.21344942e+00 2.00700735e+02 -8.41507067e+00 1.93712706e+01 1.68511902e+02 -9.9076 -1.0848 -0.0008 -0.0007 -0.0006 5.3326 22.7984 35.2285 36.9114 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7610 35.1635 36.8429 55.9795 61.8413 69.9173 100.4541 122.2127 160.0150 163.1679 177.5569 206.0945 221.3554 230.2418 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