Gaussian 09 GINC-KIMIK2031 CBGUSER 000216726 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.27099999999984 0 1 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22859.inp" -scrdir="/scratch/" chk=000216726.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216726 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 32 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 11 16 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 30 31 32 33 34 11 12 13 14 35 15 36 15 37 38 17 18 19 39 20 40 21 41 21 42 43 1.7647 1.7647 1.4993 1.5001 1.5006 1.5006 1.5006 1.4935 1.5421 1.112 1.1108 1.5416 1.1127 1.1113 1.1117 1.1105 1.1106 1.1127 1.512 1.1125 1.1155 1.1018 1.0997 1.102 1.4009 1.4066 1.3982 1.396 1.0884 1.397 1.0919 1.3996 1.0895 1.0879 1.3944 1.3987 1.3992 1.0961 1.3981 1.0897 1.3986 1.0883 1.3998 1.0884 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 2 10 10 30 3 3 3 32 32 33 8 8 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 11 12 12 10 13 13 14 35 35 15 36 36 15 37 37 14 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 105.7608 109.9516 111.3855 111.0816 109.5751 110.3703 110.3803 109.2454 112.8686 108.2416 109.5423 109.2027 107.667 109.2962 108.1157 112.864 109.0246 109.6732 107.7823 109.3525 112.9701 108.2115 109.6186 109.2211 107.3848 109.4762 108.2236 113.0707 109.1663 109.4967 107.3182 107.5152 113.3053 110.339 110.4783 110.2109 105.0039 108.9445 115.1092 108.8899 108.3919 106.8729 108.3258 122.3884 119.2439 118.3678 121.4389 117.0692 121.3396 120.5784 119.7789 119.6426 119.672 120.3816 119.9463 120.3341 119.8344 119.8315 119.7011 120.1128 120.186 122.7297 115.7546 121.4942 118.9945 120.8489 120.1462 118.9806 121.0169 120.0022 120.2726 119.6699 120.0574 120.2105 119.7987 119.9901 120.0451 120.0411 119.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 11 11 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 31 31 8 8 12 12 8 8 11 11 1 1 10 10 10 10 35 35 11 11 36 36 12 12 37 37 1 1 18 18 1 1 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 13 17 18 6 22 23 6 22 23 7 24 25 7 24 25 10 30 31 10 30 31 4 26 27 4 26 27 5 28 29 5 28 29 32 33 34 32 33 34 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 11 12 11 12 11 12 1 13 1 13 14 35 14 35 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 43 -97.9646 86.4637 27.5422 -154.122 59.995 -62.1308 178.8034 -176.4239 61.4504 -57.6155 -59.8246 -178.3751 62.5021 176.417 57.8665 -61.2563 92.145 -30.2262 -147.6333 -144.9187 92.7101 -24.697 60.268 -62.1018 179.142 -177.9759 59.6542 -59.102 -60.1416 -179.0272 62.2303 178.1083 59.2228 -59.5197 61.3368 -60.6181 177.555 -177.3844 60.6606 -61.1663 -59.961 64.3932 -178.2065 64.1437 -171.5021 -54.1019 -178.1697 -53.8155 63.5847 59.638 177.9383 -64.8438 177.6206 -64.0791 53.1389 -64.5818 53.7186 170.9365 87.9834 -91.9912 -147.9118 32.1137 -32.3194 147.7061 5.6347 -178.9826 -174.3906 0.9921 179.1891 -0.6544 -0.7865 179.3701 175.0537 -4.8683 -0.5227 179.5554 0.1196 -179.8386 179.9632 0.005 -0.1689 179.9432 179.7534 -0.1345 0.3668 -179.7455 -179.675 0.2127 178.531 -0.2944 0.2889 -178.5365 -178.1965 2.0129 0.1616 -179.6289 -0.4174 179.5808 178.4165 -1.5853 -0.4867 179.8331 179.306 -0.3742 0.0974 -179.9774 -179.9008 0.0243 0.3611 -179.5641 -179.9593 0.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13748 LenP2D= 43250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.29D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00463 0.00582 0.00633 0.00730 0.00779 0.00975 0.01227 0.01435 0.01772 0.01916 0.02033 0.02074 0.02086 0.02094 0.02100 0.02102 0.02107 0.02110 0.02112 0.02116 0.02118 0.02124 0.02136 0.02153 0.02388 0.02539 0.03081 0.04109 0.04336 0.04612 0.04738 0.05302 0.05550 0.05761 0.06009 0.06084 0.06697 0.06852 0.07267 0.07552 0.08732 0.08868 0.08890 0.08914 0.09037 0.09564 0.09862 0.12571 0.13562 0.14370 0.15531 0.15676 0.15880 0.15971 0.15994 0.15999 0.16000 0.16001 0.16002 0.16004 0.16008 0.16031 0.16250 0.16540 0.18508 0.19300 0.20527 0.21452 0.21969 0.22039 0.22331 0.22565 0.23248 0.24351 0.24963 0.25339 0.26976 0.27206 0.28227 0.28566 0.29872 0.30579 0.30814 0.31779 0.32108 0.32293 0.32330 0.32371 0.32394 0.32417 0.32419 0.32458 0.32528 0.32535 0.32558 0.32869 0.33146 0.33472 0.33501 0.33877 0.34434 0.34598 0.34845 0.34886 0.34997 0.35007 0.35032 0.35058 0.35175 0.36559 0.41510 0.41737 0.42190 0.43586 0.45283 0.45683 0.45815 0.45879 0.46030 0.46570 0.47302 0.51619 RFO step: Lambda=-1.15066464D-07. 1 2 0.00164643 0.00000093 0.00000052 0.00000007 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 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.51494 3.50365 2.80462 2.80905 2.81901 2.79765 2.80068 2.78716 2.90486 2.11622 2.08794 2.90427 2.08930 2.11396 2.12061 2.09057 2.09027 2.11750 2.87755 2.11409 2.08606 2.08813 2.11711 2.08793 2.68834 2.68329 2.67154 2.66847 2.07352 2.66974 2.06889 2.67068 2.07050 2.07023 2.67232 2.67214 2.67052 2.07466 2.67460 2.06975 2.67593 2.07192 2.67217 2.07101 2.07095 1.77360 1.93480 1.96883 1.95090 1.92714 1.96232 1.96255 1.92949 1.93839 1.89961 1.89881 1.90961 1.88731 1.92742 1.89010 1.94541 1.91089 1.89713 1.89240 1.93007 1.94565 1.89870 1.90002 1.90794 1.88054 1.92791 1.89812 1.94567 1.90830 1.89914 1.88392 1.95877 1.93717 1.86615 1.90696 1.91244 1.88031 1.91499 1.97695 1.91445 1.88526 1.88555 1.88419 2.13683 2.08931 2.05696 2.11348 2.05908 2.10841 2.12291 2.07017 2.09011 2.10134 2.07950 2.10233 2.08913 2.09518 2.09888 2.08715 2.09273 2.10316 2.10793 2.06466 2.10962 2.08019 2.07997 2.12268 2.08459 2.09457 2.10400 2.10359 2.08467 2.09485 2.09829 2.08691 2.09792 2.08987 2.09792 2.09540 -1.91438 1.29792 0.93038 -2.25818 0.98640 -1.12315 3.08423 -3.09381 1.07982 -0.99598 -0.98957 -3.08178 1.12114 3.08071 0.98850 -1.09176 1.28655 -0.85290 -2.89916 -2.80231 1.34142 -0.70484 1.00971 -1.10665 3.10526 -3.06613 1.10070 -0.97057 -1.01283 -3.10716 1.10095 3.06313 0.96880 -1.10627 1.01403 -1.09410 3.08271 -3.08100 1.09406 -1.01231 -0.99567 1.14749 -3.08567 1.13727 -3.00276 -0.95273 -3.08750 -0.94434 1.10568 1.00096 3.08915 -1.14025 3.08059 -1.11440 0.93938 -1.13828 0.94991 3.00370 1.42978 -1.69699 -2.69695 0.45946 -0.64061 2.51581 0.10823 -3.10607 -3.04792 0.02096 3.09938 -0.04272 -0.02807 3.11303 3.07546 -0.06028 0.00437 -3.13137 0.00963 -3.13671 -3.13146 0.00539 -0.02338 3.13636 3.11228 -0.01116 0.01645 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0.00000 0.00001 -0.00006 -0.00003 0.00010 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00012 -0.00032 0.00018 -0.00012 0.00002 0.00010 -0.00010 0.00009 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00025 0.00028 0.00027 -0.00002 0.00008 0.00005 0.00003 -0.00048 -0.00051 -0.00053 -0.00022 -0.00026 -0.00022 0.00005 0.00002 0.00005 -0.00042 -0.00076 -0.00078 -0.00077 -0.00112 -0.00114 0.00002 0.00010 0.00010 -0.00026 -0.00018 -0.00018 -0.00013 -0.00008 -0.00009 0.00009 0.00015 0.00013 0.00002 0.00005 0.00005 -0.00016 -0.00013 -0.00013 0.00005 0.00000 0.00001 0.00007 0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00024 0.00013 0.00022 0.00027 0.00017 0.00026 0.00028 0.00018 0.00027 0.00065 0.00041 0.00094 0.00071 0.00102 0.00078 -0.00031 -0.00034 -0.00007 -0.00011 0.00029 0.00008 0.00007 -0.00014 0.00007 0.00002 0.00010 0.00004 -0.00001 0.00003 0.00020 0.00025 -0.00004 0.00000 0.00002 0.00006 0.00000 -0.00005 -0.00005 -0.00009 -0.00009 -0.00005 0.00022 0.00026 0.00013 0.00023 -0.00015 -0.00006 -0.00020 -0.00028 -0.00023 -0.00032 0.00006 -0.00011 -0.00003 -0.00020 0.00011 0.00003 0.00020 0.00012 -0.00004 0.00004 0.00013 0.00021 0.00005 0.00016 0.00010 -0.00005 0.00001 0.00005 0.00001 0.00005 -0.00005 -0.00001 -0.00005 0.00000 0.00005 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00018 -0.00002 0.00003 0.00012 0.00003 -0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00023 -0.00004 0.00015 -0.00048 0.00004 -0.00001 -0.00012 0.00001 0.00002 0.00010 0.00000 -0.00008 -0.00007 0.00003 0.00010 -0.00002 -0.00001 0.00000 -0.00010 -0.00002 0.00003 0.00005 -0.00006 0.00003 -0.00004 -0.00011 -0.00002 0.00004 0.00000 0.00009 0.00000 0.00011 0.00011 -0.00018 0.00014 -0.00021 0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00007 -0.00018 0.00011 -0.00002 0.00000 0.00002 -0.00009 0.00001 0.00008 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00019 0.00020 -0.00011 -0.00004 0.00015 -0.00012 0.00009 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00036 -0.00035 0.00106 0.00073 -0.00002 -0.00005 -0.00005 -0.00058 -0.00061 -0.00061 -0.00010 -0.00017 -0.00010 0.00011 0.00004 0.00011 -0.00121 -0.00155 -0.00152 -0.00153 -0.00188 -0.00184 0.00002 0.00009 0.00008 -0.00012 -0.00005 -0.00006 -0.00008 0.00000 -0.00002 0.00000 0.00008 0.00006 -0.00003 0.00001 0.00000 -0.00009 -0.00005 -0.00006 0.00008 0.00006 0.00000 0.00012 0.00010 0.00004 -0.00001 -0.00002 -0.00008 0.00014 0.00005 0.00010 0.00028 0.00019 0.00024 0.00015 0.00006 0.00011 0.00041 0.00037 0.00073 0.00069 0.00070 0.00066 0.00002 0.00000 0.00006 0.00003 0.00006 -0.00010 0.00002 -0.00014 -0.00003 -0.00009 -0.00002 -0.00008 -0.00009 -0.00004 0.00007 0.00012 -0.00005 -0.00003 0.00001 0.00003 0.00011 0.00008 0.00006 0.00003 -0.00011 -0.00027 0.00024 0.00008 0.00018 0.00030 -0.00015 -0.00004 -0.00024 -0.00036 -0.00008 -0.00020 0.00007 -0.00017 -0.00005 -0.00028 0.00016 0.00007 0.00028 0.00020 -0.00007 0.00002 0.00017 0.00025 3.51498 3.50381 2.80471 2.80899 2.81903 2.79771 2.80069 2.78721 2.90481 2.11621 2.08789 2.90427 2.08935 2.11391 2.12063 2.09059 2.09027 2.11753 2.87756 2.11411 2.08608 2.08812 2.11710 2.08793 2.68829 2.68328 2.67152 2.66842 2.07350 2.66973 2.06887 2.67066 2.07049 2.07022 2.67215 2.67212 2.67055 2.07478 2.67464 2.06970 2.67590 2.07192 2.67218 2.07101 2.07093 1.77338 1.93477 1.96898 1.95042 1.92717 1.96231 1.96243 1.92950 1.93842 1.89972 1.89881 1.90953 1.88724 1.92745 1.89020 1.94539 1.91088 1.89713 1.89230 1.93005 1.94568 1.89875 1.89996 1.90798 1.88051 1.92780 1.89810 1.94571 1.90831 1.89923 1.88392 1.95888 1.93728 1.86597 1.90710 1.91223 1.88032 1.91501 1.97691 1.91451 1.88525 1.88553 1.88419 2.13682 2.08936 2.05691 2.11356 2.05891 2.10852 2.12289 2.07017 2.09013 2.10125 2.07951 2.10241 2.08917 2.09514 2.09886 2.08716 2.09275 2.10313 2.10790 2.06447 2.10982 2.08008 2.07994 2.12284 2.08447 2.09466 2.10403 2.10362 2.08465 2.09485 2.09828 2.08690 2.09794 2.08988 2.09788 2.09542 -1.91474 1.29757 0.93144 -2.25744 0.98638 -1.12320 3.08419 -3.09439 1.07921 -0.99659 -0.98968 -3.08195 1.12104 3.08081 0.98855 -1.09165 1.28535 -0.85445 -2.90068 -2.80385 1.33954 -0.70668 1.00973 -1.10656 3.10535 -3.06625 1.10065 -0.97063 -1.01291 -3.10716 1.10093 3.06313 0.96888 -1.10621 1.01400 -1.09410 3.08271 -3.08108 1.09401 -1.01237 -0.99559 1.14755 -3.08567 1.13739 -3.00265 -0.95269 -3.08750 -0.94436 1.10560 1.00110 3.08920 -1.14015 3.08087 -1.11421 0.93962 -1.13813 0.94997 3.00381 1.43018 -1.69662 -2.69623 0.46015 -0.63991 2.51647 0.10825 -3.10607 -3.04787 0.02099 3.09943 -0.04282 -0.02804 3.11289 3.07543 -0.06037 0.00435 -3.13145 0.00954 -3.13675 -3.13139 0.00551 -0.02344 3.13634 3.11229 -0.01112 0.01656 3.13987 -3.12032 0.00298 3.11008 -0.00414 0.01701 -3.09721 -3.09480 0.05494 -0.00055 -3.13399 -0.01864 3.13516 3.09488 -0.03450 -0.01450 3.13944 3.11890 -0.01035 0.00386 -3.13553 3.13317 -0.00622 0.01288 -3.13092 -3.14114 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.007173 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819128e-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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 11 16 4 5 8 6 7 9 6 22 23 7 24 25 26 27 28 29 10 30 31 32 33 34 11 12 13 14 35 15 36 15 37 38 17 18 19 39 20 40 21 41 21 42 43 1.86 1.854 1.4841 1.4865 1.4918 1.4805 1.4821 1.4749 1.5372 1.1199 1.1049 1.5369 1.1056 1.1187 1.1222 1.1063 1.1061 1.1205 1.5227 1.1187 1.1039 1.105 1.1203 1.1049 1.4226 1.4199 1.4137 1.4121 1.0973 1.4128 1.0948 1.4133 1.0957 1.0955 1.4141 1.414 1.4132 1.0979 1.4153 1.0953 1.416 1.0964 1.4141 1.0959 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 = -0.0001|-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 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 11 4 4 5 6 6 7 2 2 2 6 6 22 2 2 2 7 7 24 3 3 3 4 4 26 3 3 3 5 5 28 2 2 2 10 10 30 3 3 3 32 32 33 8 8 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 5 8 8 7 9 9 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 11 12 12 10 13 13 14 35 35 15 36 36 15 37 37 14 38 38 17 18 18 19 39 39 20 40 40 21 41 41 21 42 42 20 43 43 101.6199 110.8561 112.8059 111.7784 110.4169 112.4327 112.4459 110.5515 111.0618 108.8398 108.7938 109.4124 108.1348 110.4333 108.2946 111.4636 109.4861 108.6975 108.4265 110.5847 111.4774 108.7873 108.8629 109.3172 107.7472 110.4614 108.7542 111.4786 109.3378 108.813 107.9405 112.2294 110.9916 106.9227 109.2608 109.5746 107.7338 109.721 113.2711 109.6897 108.0177 108.0341 107.9564 122.4311 119.7084 117.8552 121.0937 117.9769 120.8033 121.6338 118.6119 119.7544 120.3978 119.1466 120.4547 119.6981 120.0447 120.2567 119.585 119.9048 120.5019 120.7756 118.2962 120.8726 119.1861 119.1737 121.6208 119.4383 120.01 120.5501 120.5271 119.4428 120.0263 120.223 119.571 120.202 119.7405 120.2017 120.0577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 11 11 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 7 7 7 9 9 9 6 6 6 9 9 9 6 6 6 7 7 7 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 30 30 31 31 8 8 12 12 8 8 11 11 1 1 10 10 10 10 35 35 11 11 36 36 12 12 37 37 1 1 18 18 1 1 17 17 16 16 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 13 17 18 6 22 23 6 22 23 7 24 25 7 24 25 10 30 31 10 30 31 4 26 27 4 26 27 5 28 29 5 28 29 32 33 34 32 33 34 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 11 12 11 12 11 12 1 13 1 13 14 35 14 35 15 36 15 36 15 37 15 37 14 38 14 38 13 38 13 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 20 43 20 43 19 43 19 -109.686 74.3656 53.3069 -129.3839 56.5168 -64.3517 176.7135 -177.2622 61.8692 -57.0656 -56.6984 -176.5729 64.2368 176.5114 56.637 -62.5533 73.7141 -48.8673 -166.1096 -160.5608 76.8578 -40.3845 57.8519 -63.4063 177.9185 -175.6762 63.0656 -55.6096 -58.0311 -178.0271 63.0798 175.5043 55.5083 -63.3848 58.0994 -62.6875 176.6263 -176.5281 62.685 -58.0011 -57.0475 65.7463 -176.796 65.1609 -172.0453 -54.5876 -176.9006 -54.1067 63.351 57.3509 176.9953 -65.3315 176.505 -63.8505 53.8227 -65.2185 54.426 172.0991 81.9203 -97.2304 -154.5241 26.3252 -36.704 144.1453 6.2012 -177.9648 -174.6332 1.2008 177.5812 -2.4474 -1.608 178.3634 176.2109 -3.4538 0.2502 -179.4145 0.5519 -179.7201 -179.4192 0.3088 -1.3398 179.7003 178.3205 -0.6394 0.9428 179.8963 -178.7847 0.1689 178.2007 -0.2218 0.9611 -177.4613 -177.3291 3.1311 -0.0226 -179.5624 -1.0543 179.6524 177.3281 -1.9653 -0.8346 179.8861 178.7027 -0.5766 0.2119 -179.6566 179.5011 -0.3674 0.7418 -179.3895 -179.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.27099999999984 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.690207 0.000000 6.217405 2.901812 0.000000 5.090608 1.499267 2.482633 0.000000 4.097941 1.500058 2.484116 2.456176 0.000000 5.950338 2.479927 1.500578 1.542102 2.898654 0.000000 5.130770 2.480926 1.500588 2.897845 1.541589 2.452011 0.000000 3.142521 1.500551 4.307131 2.477931 2.474090 3.828738 3.826513 0.000000 7.370156 4.286322 1.493507 3.815396 3.816321 2.458151 2.458308 5.743112 0.000000 2.766808 2.429728 5.271911 3.231146 3.683377 4.482377 4.819402 1.512032 6.592963 0.000000 1.764663 3.270136 6.038480 4.336890 4.280687 5.363944 5.320911 2.553005 7.250878 1.400859 0.000000 4.055347 3.271545 5.829494 3.486410 4.698833 4.751722 5.700828 2.518521 7.099673 1.406637 2.411123 0.000000 2.704594 4.485318 7.137126 5.360831 5.593887 6.300055 6.501812 3.838965 8.254814 2.440291 1.398247 2.796851 0.000000 4.542965 4.481631 6.958387 4.693277 5.916997 5.783753 6.814512 3.809189 8.120594 2.434217 2.782622 1.396017 2.418256 0.000000 4.013885 4.982779 7.545176 5.508919 6.297944 6.482978 7.166818 4.330142 8.650865 2.818465 2.416712 2.425158 1.396962 1.399619 0.000000 1.764699 3.791147 5.681570 5.147494 3.965876 5.553574 4.485731 3.940235 6.558653 3.704606 2.814235 4.922336 3.531267 5.365923 4.789713 0.000000 2.778417 3.251308 4.739911 4.373396 3.566096 4.499888 3.725455 3.862028 5.481971 3.661379 3.116930 4.690362 3.800687 5.171110 4.793877 1.394443 0.000000 2.686217 5.047157 6.632274 6.424762 4.942472 6.703127 5.305324 5.211060 7.357088 5.048484 4.056374 6.282653 4.603614 6.651700 5.927623 1.398749 2.436981 0.000000 4.061428 4.235752 4.931811 5.159569 4.295182 4.872007 3.951095 5.108126 5.298442 5.000049 4.489110 5.932846 5.024277 6.349719 5.945747 2.406982 1.399159 2.803554 0.000000 3.998768 5.720771 6.757487 6.972287 5.480621 6.945891 5.453571 6.183264 7.207851 6.083695 5.183097 7.251417 5.656086 7.600137 6.891276 2.409603 2.804828 1.398097 2.424054 0.000000 4.542554 5.384690 5.990300 6.428595 5.204543 6.139528 4.849482 6.142537 6.243631 6.065110 5.359093 7.103833 5.832001 7.470370 6.898816 2.780199 2.426293 2.425593 1.398647 1.399774 0.000000 5.733232 2.186322 2.760971 1.111958 2.767085 2.182134 3.340409 2.788710 4.124221 3.802867 5.035205 3.983833 6.122250 5.284439 6.226550 5.976830 5.335390 7.221029 6.145797 7.827036 7.357079 0.000000 5.221281 2.127075 3.443347 1.110849 3.411743 2.176911 3.889563 2.686679 4.626074 2.940167 4.114279 2.768107 4.916877 3.853345 4.808940 5.397948 4.607460 6.753151 5.467185 7.356097 6.803836 1.794485 0.000000 3.392159 2.127464 3.444368 3.412058 1.112652 3.888155 2.175488 2.682433 4.625362 3.745960 4.008763 4.977435 5.342550 6.101160 6.257715 3.243342 3.181526 4.060460 3.965507 4.690427 4.653196 3.783543 4.236300 0.000000 4.807789 2.186477 2.768194 2.769927 1.111330 3.347291 2.182906 2.781872 4.130917 4.214868 4.980014 5.139522 6.336874 6.459097 6.974827 4.922035 4.650551 5.845154 5.391157 6.438718 6.241324 2.617439 3.782816 1.796753 0.000000 5.748310 2.761301 2.188513 2.182916 3.341292 1.111684 2.762645 4.127389 2.753801 4.459486 5.125822 4.717102 5.899543 5.545313 6.085882 5.129167 3.914367 6.256404 4.136170 6.385745 5.458810 3.097894 2.470152 4.136269 4.054286 0.000000 6.973103 3.440842 2.127584 2.176910 3.892069 1.110527 3.408643 4.644159 2.676071 5.251333 6.240973 5.275151 7.094500 6.257126 7.100791 6.629382 5.543348 7.794732 5.858207 8.008870 7.139679 2.471017 2.527487 4.933031 4.150718 1.790768 0.000000 5.738446 3.441323 2.127813 3.890013 2.175815 3.408805 1.110614 4.639860 2.677488 5.743078 6.176460 6.704825 7.401915 7.847006 8.157180 5.042882 4.441742 5.636036 4.504694 5.673266 5.147627 4.140914 4.932630 2.527883 2.469078 3.776308 4.235721 0.000000 4.835924 2.764739 2.190558 3.345048 2.181665 2.765654 1.112723 4.127277 2.754930 4.821079 5.079409 5.730140 6.129538 6.678194 6.855348 3.860275 2.923498 4.612509 2.908519 4.590926 3.834624 4.052746 4.144987 2.462025 3.097422 2.611542 3.778520 1.790909 0.000000 4.121657 2.193189 4.611685 2.591326 3.047905 4.096521 4.398391 1.112461 6.091046 2.168125 3.406670 2.669380 4.570750 4.042299 4.824063 5.044834 4.952744 6.296037 6.166188 7.280543 7.227225 2.477427 2.724437 3.448211 2.977104 4.605234 4.710697 5.158132 4.894748 0.000000 2.686032 2.158603 4.776009 3.382106 2.507451 4.599176 4.001377 1.115496 6.196540 2.167022 2.722681 3.384449 4.096224 4.557823 4.846514 3.674260 3.941546 4.771601 5.196618 5.844263 6.025047 3.586449 3.760444 2.295741 2.711366 4.905788 5.492267 4.612103 4.313817 1.767604 0.000000 8.207785 4.894617 2.124377 4.103964 4.604006 2.700417 3.410028 6.300880 1.101799 7.126375 7.912129 7.449479 8.868815 8.456273 9.116496 7.487371 6.367041 8.360748 6.224593 8.239030 7.236459 4.269419 4.793908 5.520683 4.787747 3.102139 2.442338 3.668999 3.774456 6.501827 6.868623 0.000000 7.307955 4.556608 2.198577 4.222231 4.222228 2.785436 2.785955 6.056286 1.099683 6.704723 7.199952 7.214901 8.084526 8.097082 8.498822 6.285502 5.097285 7.013846 4.685894 6.707892 5.605975 4.764135 4.894287 4.890447 4.769114 2.623349 3.095962 3.098415 2.624566 6.553406 6.524094 1.785452 0.000000 7.796423 4.893708 2.123832 4.602115 4.103477 3.409710 2.698448 6.298718 1.102004 7.281931 7.889374 7.914164 8.971428 8.991903 9.477051 6.949403 5.992980 7.599646 5.731919 7.381971 6.488825 4.779301 5.519987 4.792647 4.274358 3.772241 3.668651 2.441388 3.099638 6.641791 6.591752 1.770087 1.784875 0.000000 4.927424 3.366321 5.631554 3.160198 4.776715 4.496599 5.747452 2.711887 6.917168 2.164226 3.401030 1.088371 3.885187 2.153219 3.408118 5.753458 5.406875 7.134204 6.586495 8.057453 7.822502 3.428015 2.345055 5.257062 5.039617 4.653818 4.833621 6.744443 5.943368 2.457988 3.697767 7.128841 7.156600 7.749368 0.000000 2.826420 5.294803 7.861323 6.281438 6.255056 7.114574 7.094307 4.717432 8.905659 3.427836 2.165995 3.888713 1.091863 3.408706 2.160204 3.481365 3.967408 4.277455 5.059916 5.309729 5.642123 7.082406 5.904993 5.852323 7.053762 6.629790 7.960250 7.928716 6.607758 5.523078 4.805591 9.588751 8.648737 9.575900 4.977049 0.000000 5.631877 5.289612 7.571530 5.244586 6.764648 6.285992 7.600086 4.674099 8.684255 3.419162 3.872133 2.156218 3.405308 1.089517 2.159425 6.418543 6.135562 7.704669 7.243243 8.608486 8.406260 5.756973 4.272532 7.051426 7.249286 6.061458 6.592469 8.658719 7.496243 4.732278 5.496274 8.901340 8.670802 9.611335 2.476342 4.308103 0.000000 4.861656 6.030554 8.508026 6.500532 7.346633 7.396349 8.151348 5.417977 9.546827 3.906368 3.404592 3.410809 2.158705 2.161875 1.087912 5.544791 5.559555 6.565844 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0.000000 1.854050 4.059632 5.965466 5.090862 4.689591 5.473872 5.099833 4.231939 6.829394 3.883625 2.878611 5.060127 3.467758 5.423216 4.749639 0.000000 2.849627 3.480639 4.894715 4.239352 4.149467 4.329030 4.236394 4.106106 5.631825 3.911299 3.296373 4.958469 3.952523 5.420208 4.982360 1.414133 0.000000 2.814698 5.453217 7.179016 6.477096 5.967320 6.746911 6.256608 5.602037 7.901904 5.186499 4.018997 6.313329 4.295109 6.499303 5.607956 1.414038 2.459964 0.000000 4.159658 4.594860 5.331117 5.114306 5.121592 4.811559 4.814052 5.422572 5.720330 5.232336 4.615667 6.152206 5.056264 6.491155 5.990429 2.438421 1.413178 2.828998 0.000000 4.139537 6.216832 7.470288 7.074195 6.668686 7.056859 6.647101 6.624287 7.950330 6.245270 5.162697 7.292129 5.340302 7.423992 6.531903 2.443348 2.835354 1.415338 2.447723 0.000000 4.675259 5.864663 6.657662 6.495915 6.313792 6.218393 6.023570 6.553317 6.959230 6.266649 5.407976 7.224061 5.663105 7.419917 6.698100 2.822178 2.456657 2.453073 1.416041 1.414054 0.000000 5.684460 2.156693 2.767554 1.119856 2.757012 2.173978 3.324242 2.775476 4.103864 3.609419 4.836503 3.725392 5.851200 4.969275 5.907615 6.072932 5.311508 7.475556 6.220215 8.139231 7.596861 0.000000 4.888445 2.117196 3.430932 1.104891 3.397207 2.170879 3.869266 2.696886 4.618156 2.763735 3.754444 2.763808 4.510504 3.723623 4.495861 5.021987 4.198887 6.387203 5.065596 6.984373 6.422321 1.801416 0.000000 3.820295 2.112767 3.431943 3.392728 1.105610 3.867463 2.172089 2.668206 4.620463 3.949193 4.385047 5.145626 5.776179 6.375609 6.641218 4.284432 4.030829 5.453679 5.069621 6.249221 6.092417 3.765431 4.212607 0.000000 5.164566 2.162856 2.764553 2.762045 1.118658 3.323760 2.171553 2.769901 4.099762 4.245826 5.163728 5.059524 6.511347 6.429459 7.055258 5.720939 5.236322 7.011345 6.226144 7.767079 7.431338 2.601042 3.773119 1.804339 0.000000 5.440660 2.776277 2.160456 2.176608 3.323221 1.122178 2.742471 4.138743 2.771665 4.515104 5.011601 4.991786 5.830397 5.810184 6.184198 4.817907 3.538185 5.995216 3.817819 6.155825 5.220366 3.097185 2.460960 4.110638 4.035935 0.000000 6.744380 3.434351 2.114363 2.170687 3.874252 1.106282 3.387292 4.640650 2.664659 5.157963 6.026042 5.271515 6.835712 6.175424 6.897699 6.432702 5.243423 7.690076 5.606600 7.933434 7.009821 2.460995 2.520816 4.909184 4.122667 1.799992 0.000000 6.018677 3.435106 2.115211 3.875450 2.170558 3.386550 1.106122 4.628410 2.664980 5.882731 6.441231 6.831962 7.732595 8.060384 8.457026 5.876775 5.110708 6.935542 5.609731 7.294807 6.708241 4.124604 4.911257 2.525594 2.457827 3.751803 4.212051 0.000000 4.887588 2.770341 2.160606 3.316696 2.174457 2.739449 1.120532 4.123585 2.775117 5.020728 5.311497 6.031420 6.472975 7.075552 7.265288 4.358678 3.414292 5.401042 3.819813 5.651477 4.972195 4.030712 4.106981 2.458790 3.093149 2.571174 3.750515 1.800741 0.000000 4.241255 2.161614 4.554491 2.678187 2.883412 4.139547 4.274605 1.118728 6.027774 2.166599 3.448784 2.652925 4.610870 4.053169 4.857452 5.347597 5.187133 6.712564 6.468463 7.741637 7.641057 2.504069 2.935720 3.248875 2.743361 4.687467 4.775870 4.979159 4.808414 0.000000 2.770237 2.098237 4.789285 3.390648 2.528086 4.575768 3.980864 1.103896 6.191102 2.159549 2.751855 3.379769 4.134916 4.582716 4.886167 4.040818 4.194686 5.308895 5.555383 6.434071 6.542141 3.680864 3.734795 2.259518 2.856704 4.815643 5.488433 4.617815 4.214196 1.795121 0.000000 8.147335 4.896601 2.120432 4.093835 4.595929 2.696541 3.410029 6.294151 1.104993 7.124173 7.877388 7.495715 8.833828 8.490109 9.108552 7.620489 6.367343 8.725243 6.418332 8.748662 7.690883 4.242847 4.779603 5.513528 4.754686 3.120754 2.427996 3.664135 3.789283 6.457927 6.875742 0.000000 7.244935 4.591653 2.176259 4.229247 4.230031 2.793202 2.794439 6.082462 1.120327 6.839619 7.294683 7.475824 8.250805 8.407831 8.758800 6.434019 5.164183 7.377514 5.004830 7.251829 6.162052 4.762777 4.896849 4.899324 4.759779 2.640168 3.092180 3.091820 2.644634 6.540014 6.489970 1.800545 0.000000 7.901176 4.895798 2.119956 4.596449 4.091737 3.408108 2.696482 6.289320 1.104887 7.357696 8.014545 8.011786 9.141299 9.135449 9.649374 7.426265 6.320236 8.451361 6.418441 8.508340 7.574808 4.758811 5.511576 4.781815 4.236648 3.785851 3.663771 2.426897 3.123559 6.521895 6.597484 1.788216 1.799761 0.000000 5.033795 3.517981 5.710573 3.261036 4.783332 4.709017 5.860826 2.724261 7.057902 2.170806 3.427031 1.097258 3.907585 2.176211 3.436848 5.936156 5.697215 7.249226 6.860159 8.196339 8.028731 3.205589 2.653786 5.299881 4.831763 5.079384 4.982615 6.776533 6.213561 2.398198 3.669359 7.219797 7.456489 7.814589 0.000000 2.902853 5.355475 7.892197 6.036371 6.531226 6.948139 7.375850 4.748983 8.994077 3.449930 2.169069 3.905028 1.094812 3.438665 2.182302 3.314073 4.052868 3.788660 5.012303 4.817391 5.345669 6.814783 5.442554 6.340128 7.287444 6.472021 7.647096 8.312637 6.949844 5.566313 4.843237 9.534837 8.784873 9.767311 5.002081 0.000000 5.777667 5.463411 7.657051 5.202115 6.892655 6.407121 7.833469 4.722588 8.862136 3.460284 3.921623 2.178014 3.438130 1.095661 2.181339 6.475945 6.395416 7.530850 7.388356 8.398792 8.334263 5.426977 4.250730 7.293888 7.159121 6.436852 6.568499 8.850488 7.926674 4.734453 5.518050 8.959415 9.043885 9.756611 2.505223 4.349650 0.000000 4.990726 6.168586 8.572458 6.324999 7.581472 7.354479 8.450786 5.474379 9.697818 3.952584 3.443326 3.440091 2.176999 2.183841 1.095519 5.448758 5.722338 6.118383 6.587838 6.949421 7.158163 6.902026 5.419694 7.703132 8.141174 7.028441 7.743051 9.485371 8.224498 5.932162 5.963298 9.981741 9.616888 10.599849 4.347376 2.513890 2.521391 0.000000 2.966593 2.460638 3.981887 3.141790 3.280159 3.326076 3.451732 3.252978 4.876459 3.226758 3.009078 4.231602 3.877425 4.889540 4.734813 2.172248 1.097863 3.445505 2.197553 3.932429 3.460277 4.215508 3.158415 3.382260 4.327260 2.662086 4.264963 4.434546 2.821880 4.276312 3.531442 5.561720 4.574693 5.616618 4.836974 4.267227 5.830402 5.595352 0.000000 2.922705 6.108881 8.048353 7.230678 6.597379 7.643657 7.045801 6.030122 8.846542 5.558167 4.283571 6.690778 4.455354 6.810234 5.817456 2.179062 3.449276 1.095262 3.924158 2.186014 3.448177 8.169582 7.130167 5.967690 7.580308 6.961836 8.607346 7.673854 6.256469 7.106238 5.602351 9.692754 8.374419 9.352835 7.667899 3.788592 7.848420 6.261847 4.342669 0.000000 5.022496 4.695148 4.871604 4.930400 5.183020 4.331211 4.610471 5.736668 5.047575 5.642935 5.252520 6.430555 5.711402 6.810487 6.473073 3.431055 2.173118 3.925405 1.096411 3.442079 2.181992 6.024580 4.906560 5.329398 6.244724 3.252728 4.997511 5.411870 3.635668 6.697727 6.014150 5.650551 4.235872 5.809357 7.014927 5.796404 7.619238 7.072039 2.528014 5.020558 0.000000 4.990142 7.293915 8.510500 8.169960 7.700407 8.131626 7.656882 7.655729 8.927732 7.242574 6.086387 8.277615 6.147879 8.328363 7.338924 3.435307 3.931277 2.176053 3.443145 1.095932 2.181692 9.233195 8.070528 7.221530 8.793936 7.212939 8.998174 8.245344 6.639676 8.773811 7.407642 9.735758 8.181584 9.447417 9.213816 5.488239 9.289631 7.655441 5.028244 2.512934 4.350985 0.000000 5.771073 6.756133 7.212381 7.266919 7.148979 6.807395 6.676815 7.547224 7.309554 7.276532 6.455185 8.172256 6.643127 8.323566 7.602285 3.918075 3.448879 3.445711 2.183452 2.180117 1.095900 8.372069 7.193885 6.979308 8.262309 5.754257 7.512527 7.305959 5.590310 8.616555 7.574740 7.991728 6.398709 7.909060 8.948998 6.299555 9.187484 7.991888 4.368363 4.354202 2.515979 2.514270 0.000000 0.3112578 0.2401914 0.1635321 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= 257 257 258 258 258 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13621 LenP2D= 42588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.94D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.09214747023 -1205.19332867667 -0.101181206440 -1205.41374864589 -0.220419969221 -1205.41182712183 0.001921524067 -1205.43537066058 -0.023543538749 -1205.43796944866 -0.002598788079 -1205.43806314364 -0.000093694985 -1205.43807763257 -0.000014488931 -1205.43820097170 -0.000123339132 -1205.43820071947 0.000000252231 -1205.43820142399 -0.000000704517 -1205.43820157928 -0.000000155289 -1205.43820159888 -0.000000019597 -1205.43820159975 -0.000000000875 -1205.43820159981 -0.000000000059 -1205.43820159980 0.000000000014 -1205.43820160 16 1.200845767326e+03 -6.463924830608e+03 2.236589621671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74043156e-01 -3.00652376e-01 6.49016383e-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 16 7 7 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 -0.006113974 -0.000613356 -0.046320842 0.011829436 -0.013526952 -0.012661150 -0.004208101 0.013426308 0.010309375 -0.005988449 0.010193073 0.007182235 -0.002748537 0.011354160 0.003997963 0.005924956 -0.009827775 -0.006704030 0.004918388 -0.009325075 -0.005664061 -0.001169764 0.003939861 -0.004944486 0.003636335 -0.014167532 -0.010062457 0.004279193 -0.014708307 -0.005209466 -0.005268468 -0.003318011 0.010917297 0.001680770 -0.003121923 0.001038178 -0.007926277 0.004631994 0.003217560 -0.004965310 -0.006942318 0.008537556 -0.008069708 0.001598862 0.005720463 0.002638555 0.004611163 0.004948026 0.001168946 -0.007508888 0.013218164 0.000813799 0.008495336 -0.005502177 0.002220205 -0.001305769 0.006305457 0.001181210 0.007699909 -0.004515453 0.006498887 0.008998348 0.005375854 0.001879465 -0.000585295 -0.003584036 0.002494516 0.001348918 -0.001172390 0.000595639 -0.002791072 0.003196755 0.000984260 -0.003497383 0.000652735 -0.001314316 0.004562211 -0.000125177 -0.000112677 0.001202876 -0.001707255 -0.001353669 -0.001323119 0.001395594 -0.001516293 -0.000317775 0.002784524 0.002169082 -0.001817656 0.004236913 0.001778307 0.001805318 0.008655512 -0.000021079 -0.001434140 0.002310253 -0.005799119 0.008261215 0.004374830 0.001179041 0.001622240 -0.001489230 0.002151495 -0.004981246 -0.000706473 0.000372759 0.001609994 -0.001966320 -0.002067344 -0.002967154 0.002715965 -0.004600316 0.001103180 0.002121053 0.000317055 0.000394156 -0.002527730 -0.002636970 -0.000387831 -0.003131686 0.002299471 -0.001098303 0.004720932 0.000038014 0.004606341 -0.002303480 0.002830586 0.004101415 0.002364704 0.046320842 0.006802258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.45249562952 -1205.45332826948 -0.000832639968 -1205.45332943604 -0.000001166554 -1205.45333237621 -0.000002940169 -1205.45371317857 -0.000380802359 -1205.45371366065 -0.000000482080 -1205.45371355618 0.000000104470 -1205.45371380859 -0.000000252413 -1205.45371382272 -0.000000014134 -1205.45371382332 -0.000000000594 -1205.45371382350 -0.000000000182 -1205.45371382346 0.000000000034 -1205.45371382 12 1.200086737355e+03 -6.391223455227e+03 2.200672490539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.080578 -13.991934 -13.987112 -9.936158 -9.931292 -9.922754 -9.920971 -9.916842 -9.915046 -9.914907 -9.914508 -9.911527 -9.911034 -9.910405 -9.910041 -9.909194 -9.906032 -9.905693 -9.904121 -9.903754 -9.897076 -7.681847 -5.705334 -5.700267 -5.690639 -0.857311 -0.821404 -0.786855 -0.774864 -0.716683 -0.700412 -0.687804 -0.675842 -0.671291 -0.656015 -0.623893 -0.604874 -0.576826 -0.559114 -0.548018 -0.541351 -0.529596 -0.512630 -0.487671 -0.462158 -0.449351 -0.442097 -0.428061 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 0.74104 1.22735 0.97805 1.00700 1.07217 0.87536 1.80683 1.79351 1.79521 0.20955 0.21130 0.21184 0.80830 0.64134 0.65277 0.77476 0.42213 0.56796 1.15944 0.83084 0.83262 0.75889 0.90514 1.18501 0.90860 0.08826 0.37098 0.05699 1.15941 0.83090 0.83454 0.73033 0.90809 1.19250 0.90835 0.05528 0.38296 0.05876 1.17432 0.81414 0.73134 0.63009 0.92393 0.89246 0.82042 0.12690 0.16317 0.07085 1.17433 0.81417 0.73274 0.62447 0.81593 0.93144 0.88561 0.04735 0.17631 0.14442 1.17434 0.81415 0.73132 0.63698 0.81932 0.92526 0.88551 0.05330 0.20205 0.14766 1.17433 0.81415 0.73122 0.63836 0.91841 0.89489 0.81822 0.15114 0.18217 0.06739 1.17430 0.81410 0.72712 0.70572 0.82405 0.91535 0.90696 0.04303 0.23301 0.16366 1.17430 0.81432 0.73528 0.68162 0.85081 0.91451 0.90973 0.13576 0.20327 0.19394 1.17442 0.81385 0.75780 0.40443 0.87435 0.88051 0.81859 -0.04999 -0.21061 0.06691 1.17446 0.81381 0.74228 0.62806 0.88288 0.86413 0.80702 0.17453 0.14287 0.15540 1.17440 0.81403 0.75375 0.54334 0.88311 0.90532 0.82228 0.10454 0.21605 0.17953 1.17442 0.81402 0.75767 0.51887 0.87097 0.91165 0.82246 0.04189 0.16649 0.09457 1.17442 0.81414 0.75523 0.52892 0.87850 0.89645 0.82912 0.08499 0.07444 0.21000 1.17442 0.81414 0.75583 0.53289 0.89381 0.88551 0.82444 0.17347 0.01937 0.16199 1.17448 0.81397 0.74528 0.60464 0.83426 0.86698 0.85256 0.18396 0.01747 0.08448 1.17440 0.81397 0.75813 0.53594 0.79711 0.96560 0.84531 0.11584 0.14396 0.02694 1.17441 0.81409 0.75466 0.53572 0.83015 0.90114 0.87579 0.22021 -0.04062 0.22684 1.17442 0.81412 0.75595 0.52063 0.82079 0.91122 0.86925 0.22751 -0.04604 0.19095 1.17443 0.81418 0.75695 0.51250 0.81340 0.93147 0.85600 0.15097 0.13674 0.06768 1.17442 0.81419 0.75574 0.52584 0.81495 0.92530 0.86166 0.16945 0.07746 0.12157 0.50942 0.30296 0.51569 0.25651 0.51470 0.27029 0.51046 0.29940 0.50931 0.30949 0.51516 0.27471 0.51522 0.27648 0.50913 0.29406 0.51182 0.29246 0.51177 0.26095 0.51312 0.26458 0.50857 0.30453 0.51305 0.26325 0.51611 0.24083 0.51369 0.23421 0.51575 0.25507 0.51529 0.25295 0.50425 0.19603 0.51428 0.23508 0.51592 0.25901 0.51580 0.25711 0.51589 0.25744 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 S N N 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 0.203534 -0.096766 -0.061107 -0.347615 -0.346777 -0.389897 -0.390275 -0.507303 -0.613542 0.469739 -0.385427 -0.396351 -0.172995 -0.246198 -0.235881 -0.178057 -0.177207 -0.292384 -0.238807 -0.214309 -0.240577 0.187620 0.227804 0.215002 0.190143 0.181200 0.210137 0.208301 0.196808 0.195715 0.227283 0.222297 0.186906 0.223699 0.243057 0.252102 0.229180 0.231766 0.299716 0.250642 0.225071 0.227091 0.226666 0.00000 1.89790133e-01 -1.62426766e-01 7.04413945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4824 -0.4128 1.7904 1.8997 -125.6587 -123.9246 -131.9481 1.9793 -1.4632 -1.2599 1.5184 3.2525 -4.7710 1.9793 -1.4632 -1.2599 -28.3112 31.6756 70.6367 -30.5074 7.6444 43.2403 8.2970 -10.2187 22.6875 22.6996 -4306.4817 -3569.6063 -1259.7943 222.7136 -435.4959 236.5619 217.2438 -341.4358 240.1413 -1485.9908 -934.0805 -826.3484 43.2163 -92.6267 54.7890 0 -1205.4537138 7.836E-9 2.664E-5 1.1289093,2.4181813,-3.5470906,1.471556,-1.0878348,-0.9366996 C01 [X(C18H22N2S1)] 0.1897901 -0.1624268 0.7044139 @ -0.000030580 0.000000929 -0.000045521 0.000007721 0.000027325 0.000016756 -0.000025629 -0.000039123 -0.000017398 0.000009401 0.000009517 0.000021413 -0.000034460 -0.000051370 0.000016187 -0.000019539 -0.000004487 0.000008318 0.000014979 0.000024634 -0.000008485 0.000029318 -0.000032003 -0.000000054 0.000017268 0.000018845 0.000006858 -0.000009959 0.000015780 -0.000013645 0.000015748 -0.000061169 0.000037172 -0.000014364 0.000007141 0.000024980 -0.000013358 0.000036562 -0.000028438 0.000016049 0.000009274 -0.000026774 0.000012414 -0.000015873 -0.000004750 0.000087975 0.000043416 0.000168764 -0.000044254 0.000016815 -0.000078041 -0.000039714 -0.000029559 -0.000080931 -0.000011003 0.000046345 -0.000018983 -0.000009574 0.000001710 0.000027976 0.000010601 -0.000010354 0.000002823 -0.000006989 0.000003221 0.000005698 0.000017369 -0.000006007 0.000004352 0.000011893 0.000002534 -0.000022500 -0.000002676 0.000019204 -0.000002163 -0.000009518 0.000001439 0.000004371 -0.000003200 0.000000527 0.000012094 0.000004537 0.000001467 0.000003317 0.000006682 0.000010076 0.000002380 0.000006456 -0.000000626 -0.000019119 -0.000004306 0.000021700 -0.000005805 -0.000000152 0.000005593 -0.000000971 -0.000002897 -0.000005882 0.000001785 0.000002161 0.000003815 0.000010405 -0.000003318 0.000002577 -0.000009093 0.000009843 -0.000007710 -0.000002050 0.000004065 0.000000120 -0.000009292 0.000005875 -0.000006653 -0.000004694 0.000000810 -0.000045141 0.000002619 0.000005741 0.000001897 0.000018597 -0.000013539 -0.000002438 0.000009966 0.000006801 -0.000003879 -0.000007288 -0.000004678 -0.000010186 -0.000000838 276.27099999999984 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216726 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17638.inp" -scrdir="/scratch/" chk=000216726-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 000216726 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 32 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000376 0.000096 0.084723 0.026253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.137431e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1785.0105063834 262 604 262 80 80 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 43 43 43 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 0 276.27099999999984 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687207 0.000000 6.223409 2.899394 0.000000 4.929508 1.484139 2.480917 0.000000 4.354026 1.486483 2.480110 2.446053 0.000000 5.770998 2.483420 1.480455 1.537185 2.883219 0.000000 5.286554 2.483292 1.482056 2.883401 1.536872 2.432913 0.000000 3.218285 1.491757 4.305809 2.478775 2.465850 3.832385 3.822845 0.000000 7.371215 4.297343 1.474900 3.810196 3.809742 2.456325 2.457846 5.744563 0.000000 2.866457 2.502556 5.299593 3.124577 3.797753 4.464867 4.954646 1.522735 6.658152 0.000000 1.860024 3.317392 6.061931 4.145970 4.497086 5.244930 5.521865 2.581858 7.311130 1.422606 0.000000 4.168539 3.412487 5.894231 3.456686 4.787950 4.848515 5.865788 2.545199 7.225589 1.419936 2.434684 0.000000 2.815208 4.566949 7.174893 5.146159 5.840335 6.181796 6.764071 3.876352 8.351014 2.466212 1.413716 2.810430 0.000000 4.682591 4.637578 7.030818 4.606631 6.068105 5.845531 7.046919 3.856236 8.272375 2.472551 2.826015 1.412094 2.442277 0.000000 4.145435 5.110612 7.601563 5.337615 6.513664 6.441878 7.437557 4.378945 8.783832 2.857089 2.452696 2.443099 1.412765 1.413262 0.000000 1.854050 4.059633 5.965466 5.090862 4.689592 5.473872 5.099833 4.231939 6.829394 3.883625 2.878612 5.060127 3.467759 5.423216 4.749640 0.000000 2.849627 3.480639 4.894714 4.239352 4.149468 4.329030 4.236394 4.106106 5.631825 3.911299 3.296373 4.958469 3.952524 5.420208 4.982360 1.414134 0.000000 2.814698 5.453217 7.179016 6.477095 5.967320 6.746911 6.256609 5.602037 7.901904 5.186499 4.018997 6.313328 4.295109 6.499302 5.607956 1.414037 2.459965 0.000000 4.159658 4.594861 5.331117 5.114306 5.121593 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5.145625 5.776179 6.375609 6.641218 4.284432 4.030828 5.453678 5.069621 6.249221 6.092417 3.765431 4.212607 0.000000 5.164566 2.162855 2.764553 2.762046 1.118657 3.323760 2.171553 2.769901 4.099762 4.245827 5.163728 5.059524 6.511348 6.429459 7.055259 5.720938 5.236322 7.011345 6.226144 7.767080 7.431338 2.601042 3.773120 1.804339 0.000000 5.440660 2.776278 2.160457 2.176608 3.323222 1.122178 2.742472 4.138743 2.771665 4.515105 5.011601 4.991786 5.830398 5.810185 6.184199 4.817907 3.538184 5.995216 3.817818 6.155825 5.220365 3.097185 2.460960 4.110639 4.035935 0.000000 6.744380 3.434352 2.114363 2.170687 3.874253 1.106282 3.387293 4.640650 2.664658 5.157963 6.026043 5.271515 6.835713 6.175424 6.897700 6.432702 5.243423 7.690076 5.606600 7.933435 7.009821 2.460995 2.520816 4.909185 4.122668 1.799992 0.000000 6.018676 3.435106 2.115211 3.875450 2.170558 3.386550 1.106122 4.628410 2.664980 5.882731 6.441231 6.831961 7.732595 8.060384 8.457026 5.876775 5.110707 6.935542 5.609730 7.294806 6.708240 4.124604 4.911257 2.525594 2.457827 3.751803 4.212051 0.000000 4.887588 2.770340 2.160606 3.316696 2.174457 2.739449 1.120532 4.123584 2.775117 5.020727 5.311497 6.031419 6.472975 7.075551 7.265288 4.358678 3.414292 5.401041 3.819813 5.651477 4.972195 4.030711 4.106981 2.458791 3.093149 2.571173 3.750515 1.800741 0.000000 4.241254 2.161614 4.554492 2.678188 2.883413 4.139548 4.274606 1.118728 6.027775 2.166599 3.448784 2.652925 4.610871 4.053168 4.857452 5.347597 5.187133 6.712564 6.468464 7.741637 7.641057 2.504069 2.935720 3.248875 2.743361 4.687468 4.775871 4.979159 4.808414 0.000000 2.770237 2.098236 4.789285 3.390647 2.528086 4.575768 3.980864 1.103895 6.191101 2.159549 2.751856 3.379768 4.134917 4.582716 4.886167 4.040818 4.194686 5.308896 5.555384 6.434071 6.542141 3.680863 3.734795 2.259518 2.856704 4.815643 5.488433 4.617814 4.214196 1.795121 0.000000 8.147335 4.896601 2.120431 4.093834 4.595929 2.696542 3.410029 6.294151 1.104993 7.124172 7.877388 7.495714 8.833828 8.490109 9.108553 7.620489 6.367343 8.725243 6.418332 8.748662 7.690883 4.242847 4.779603 5.513528 4.754686 3.120755 2.427996 3.664135 3.789282 6.457927 6.875741 0.000000 7.244935 4.591654 2.176259 4.229247 4.230031 2.793202 2.794439 6.082462 1.120326 6.839618 7.294683 7.475824 8.250806 8.407831 8.758801 6.434019 5.164183 7.377513 5.004830 7.251829 6.162051 4.762777 4.896849 4.899324 4.759779 2.640168 3.092180 3.091820 2.644634 6.540014 6.489970 1.800546 0.000000 7.901175 4.895797 2.119955 4.596448 4.091737 3.408108 2.696482 6.289319 1.104887 7.357695 8.014544 8.011785 9.141299 9.135448 9.649374 7.426265 6.320236 8.451361 6.418441 8.508340 7.574808 4.758811 5.511576 4.781815 4.236647 3.785851 3.663771 2.426897 3.123559 6.521895 6.597483 1.788216 1.799761 0.000000 5.033794 3.517981 5.710573 3.261036 4.783332 4.709017 5.860826 2.724261 7.057902 2.170806 3.427030 1.097258 3.907586 2.176211 3.436848 5.936156 5.697215 7.249226 6.860160 8.196340 8.028731 3.205589 2.653787 5.299880 4.831763 5.079385 4.982615 6.776532 6.213560 2.398198 3.669359 7.219797 7.456489 7.814588 0.000000 2.902853 5.355475 7.892196 6.036371 6.531227 6.948139 7.375850 4.748984 8.994077 3.449930 2.169069 3.905029 1.094812 3.438665 2.182302 3.314073 4.052868 3.788660 5.012303 4.817391 5.345669 6.814784 5.442554 6.340128 7.287444 6.472021 7.647096 8.312637 6.949844 5.566313 4.843238 9.534838 8.784873 9.767310 5.002082 0.000000 5.777667 5.463411 7.657052 5.202115 6.892656 6.407121 7.833470 4.722588 8.862136 3.460284 3.921623 2.178015 3.438130 1.095662 2.181339 6.475945 6.395416 7.530850 7.388357 8.398793 8.334263 5.426978 4.250730 7.293888 7.159122 6.436852 6.568500 8.850489 7.926674 4.734453 5.518051 8.959415 9.043886 9.756612 2.505224 4.349651 0.000000 4.990726 6.168587 8.572458 6.325000 7.581473 7.354479 8.450786 5.474380 9.697818 3.952584 3.443327 3.440091 2.176999 2.183841 1.095519 5.448758 5.722338 6.118383 6.587839 6.949421 7.158163 6.902027 5.419694 7.703132 8.141175 7.028441 7.743052 9.485371 8.224498 5.932163 5.963299 9.981741 9.616888 10.599849 4.347377 2.513891 2.521390 0.000000 2.966592 2.460639 3.981887 3.141791 3.280160 3.326076 3.451733 3.252978 4.876458 3.226758 3.009079 4.231603 3.877426 4.889541 4.734814 2.172248 1.097863 3.445504 2.197553 3.932428 3.460277 4.215508 3.158416 3.382260 4.327260 2.662086 4.264964 4.434545 2.821879 4.276313 3.531443 5.561720 4.574693 5.616618 4.836975 4.267227 5.830403 5.595353 0.000000 2.922705 6.108882 8.048353 7.230678 6.597380 7.643657 7.045801 6.030122 8.846542 5.558168 4.283572 6.690778 4.455355 6.810234 5.817457 2.179062 3.449277 1.095263 3.924159 2.186014 3.448177 8.169582 7.130167 5.967690 7.580308 6.961836 8.607346 7.673853 6.256469 7.106238 5.602351 9.692754 8.374419 9.352835 7.667900 3.788592 7.848421 6.261848 4.342669 0.000000 5.022496 4.695149 4.871605 4.930400 5.183021 4.331211 4.610472 5.736668 5.047575 5.642935 5.252520 6.430555 5.711402 6.810487 6.473073 3.431055 2.173118 3.925405 1.096411 3.442079 2.181991 6.024581 4.906561 5.329398 6.244724 3.252728 4.997512 5.411870 3.635669 6.697728 6.014150 5.650551 4.235872 5.809358 7.014928 5.796404 7.619238 7.072039 2.528014 5.020558 0.000000 4.990142 7.293915 8.510499 8.169959 7.700407 8.131625 7.656883 7.655728 8.927731 7.242574 6.086387 8.277615 6.147878 8.328362 7.338924 3.435307 3.931277 2.176053 3.443144 1.095932 2.181692 9.233195 8.070528 7.221529 8.793936 7.212938 8.998175 8.245344 6.639676 8.773811 7.407642 9.735758 8.181584 9.447417 9.213816 5.488239 9.289631 7.655441 5.028243 2.512934 4.350985 0.000000 5.771073 6.756133 7.212380 7.266918 7.148980 6.807395 6.676815 7.547224 7.309553 7.276532 6.455185 8.172256 6.643127 8.323566 7.602285 3.918075 3.448879 3.445711 2.183451 2.180116 1.095900 8.372069 7.193885 6.979308 8.262309 5.754257 7.512527 7.305959 5.590310 8.616555 7.574740 7.991728 6.398709 7.909059 8.948998 6.299554 9.187484 7.991888 4.368362 4.354202 2.515979 2.514269 0.000000 C18H22N2S 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 0 276.27099999999984 AuxInfo=1/0/N:9,21,19,20,14,15,12,17,18,13,6,7,4,5,8,10,16,11,3,2,1/E:(3,4)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3/rA:43SNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s1s10;s10;s11;s12;s13s14;s1;s16;s16;s17;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3112578 0.2401914 0.1635321 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= 15225 NPrTT= 75972 LenC2= 13621 LenP2D= 42588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.94D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 259 259 259 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1205.13179189000 -1205.22188667728 -0.090094787283 -1205.43188720427 -0.210000526986 -1205.42944410666 0.002443097611 -1205.44936302601 -0.019918919348 -1205.45348048798 -0.004117461974 -1205.45356537002 -0.000084882044 -1205.45358250944 -0.000017139417 -1205.45370088399 -0.000118374546 -1205.45370656691 -0.000005682923 -1205.45370442931 0.000002137604 -1205.45370740522 -0.000002975913 -1205.45370745245 -0.000000047235 -1205.45370745363 -0.000000001174 -1205.45370745378 -0.000000000152 -1205.45370745378 0.000000000004 -1205.45370745381 -0.000000000032 -1205.45370745 17 1.200086779471e+03 -6.391223601156e+03 2.200672607847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 810000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.11D+02 6.06D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 8.88D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.88D-01 5.55D-02. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.46D-04 7.91D-04. 76 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.52D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.91D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.53D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.838 9.249 257.262 0.164 4.163 175.295 393.102 46.165 445.504 8.693 9.081 342.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6721.500S 2017-11-22T02:16:19.000+01:00 -88.08056 -13.99192 -13.98714 -9.93616 -9.93128 -9.92276 -9.92098 -9.91684 -9.91504 -9.91491 -9.91451 -9.91153 -9.91104 -9.91041 -9.91005 -9.90920 -9.90603 -9.90569 -9.90411 -9.90374 -9.89707 -7.68184 -5.70532 -5.70025 -5.69063 -0.85731 -0.82141 -0.78687 -0.77485 -0.71668 -0.70041 -0.68781 -0.67584 -0.67129 -0.65601 -0.62389 -0.60487 -0.57683 -0.55911 -0.54802 -0.54135 -0.52960 -0.51263 -0.48767 -0.46216 -0.44935 -0.44210 -0.42806 -0.41230 -0.41012 -0.40871 -0.40264 -0.39753 -0.39410 -0.38537 -0.38346 -0.37377 -0.36943 -0.36214 -0.34958 -0.34637 -0.34488 -0.32816 -0.32657 -0.32400 -0.31395 -0.30891 -0.30497 -0.30115 -0.29750 -0.29051 -0.28708 -0.27860 -0.23627 -0.22945 -0.22632 -0.22279 -0.18540 -0.16848 -0.16210 -0.05131 -0.04413 -0.03888 -0.03416 0.02877 0.03370 0.06794 0.07896 0.09066 0.09483 0.09849 0.10709 0.10994 0.12134 0.12246 0.12695 0.12896 0.13172 0.13321 0.13530 0.13580 0.14166 0.14708 0.14856 0.15332 0.15491 0.16271 0.17249 0.17460 0.17849 0.18646 0.19385 0.19831 0.20293 0.20745 0.21071 0.21540 0.22163 0.22669 0.23857 0.24170 0.25225 0.25676 0.26037 0.26186 0.26859 0.27537 0.27853 0.28002 0.28996 0.29853 0.31021 0.31784 0.32350 0.32608 0.33414 0.34071 0.34558 0.34621 0.34781 0.35526 0.35950 0.36136 0.36492 0.36777 0.37286 0.37548 0.38294 0.38708 0.39477 0.39589 0.40392 0.40638 0.41455 0.41874 0.42069 0.42691 0.43366 0.44085 0.44726 0.44805 0.46181 0.46610 0.46930 0.47454 0.48696 0.49858 0.50440 0.52480 0.53507 0.53760 0.54911 0.57376 0.58794 0.59476 0.60525 0.60909 0.61604 0.61918 0.62160 0.63208 0.64147 0.67386 0.69013 0.70126 0.72574 0.73536 0.75021 0.76180 0.77310 0.78889 0.82168 0.83911 0.84817 0.86063 0.88665 0.90174 0.91407 0.92128 0.92465 0.93289 0.94236 0.96070 0.96518 0.97282 0.99482 1.00465 1.01493 1.03085 1.03678 1.04190 1.05459 1.06106 1.09955 1.10696 1.11207 1.12236 1.13936 1.15403 1.15647 1.18104 1.18386 1.20448 1.22005 1.22713 1.23054 1.23280 1.28086 1.28975 1.30050 1.39259 1.42973 1.47566 1.50233 1.52502 1.55496 1.61817 5.17171 5.21230 5.27230 7.55700 22.29435 22.32642 22.50568 22.53375 22.54298 22.56570 22.57435 22.58037 22.58530 22.62481 22.65216 22.65806 22.66983 22.67989 22.68539 22.69081 22.78351 22.79087 31.53072 31.54424 191.82134 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 S N N 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 0.203545 -0.096826 -0.061119 -0.347657 -0.346709 -0.389900 -0.390500 -0.507140 -0.613438 0.469790 -0.385699 -0.396470 -0.173040 -0.246211 -0.235858 -0.177723 -0.177351 -0.292520 -0.238761 -0.214333 -0.240544 0.187633 0.227818 0.214985 0.190167 0.181216 0.210165 0.208357 0.196873 0.195753 0.227250 0.222295 0.186881 0.223657 0.243096 0.252126 0.229213 0.231784 0.299719 0.250657 0.225062 0.227105 0.226652 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 S N N C C C C C C C C C C C C C C C C C C 0.203545 -0.096826 -0.061119 0.067794 0.058442 0.001481 0.014730 -0.084137 0.019395 0.469790 -0.385699 -0.153374 0.079086 -0.016998 -0.004074 -0.177723 0.122368 -0.041863 -0.013698 0.012772 -0.013892 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