Gaussian 09 GINC-KIMIK2019 CBGUSER 000227011 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2437999999998 0 1 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26661.inp" -scrdir="/scratch/" chk=000227011.chk nprocshared=4 mem=7500MB #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 000227011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 2 3 5 15 21 6 37 14 18 21 42 9 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 16 17 19 38 20 39 19 20 40 41 22 43 44 45 1.4502 1.4504 1.7016 1.7681 1.2267 1.4514 1.0272 1.2905 1.3951 1.4013 1.0179 1.5299 1.5333 1.0968 1.0973 1.5288 1.0966 1.0966 1.5265 1.0968 1.0976 1.5201 1.096 1.0962 1.5036 1.0953 1.0949 1.0946 1.0946 1.0947 1.1047 1.3949 1.3949 1.3947 1.0863 1.3948 1.0862 1.395 1.3948 1.081 1.087 1.5082 1.0937 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 5 18 18 21 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 33 33 34 6 6 12 1 1 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 4 4 7 21 21 21 43 43 44 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 22 22 22 3 5 15 5 15 15 6 37 37 14 21 42 42 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 12 36 36 16 17 17 19 38 38 20 39 39 19 20 20 18 40 40 18 41 41 7 22 22 43 44 45 44 45 45 120.4252 109.3131 106.8328 108.9404 107.9487 101.7468 116.3556 119.6812 118.3481 112.7931 128.128 115.2454 116.6267 113.5912 108.5935 109.2844 109.6011 108.821 106.7239 111.1435 109.5769 109.4259 109.7308 109.6884 107.19 115.0719 109.1653 108.3944 108.4727 108.8621 106.543 111.5318 109.7774 109.9237 109.1134 109.105 107.2881 111.1277 110.3479 109.6036 109.6581 107.8075 108.2146 110.9968 110.2227 111.0093 108.1007 108.3258 108.0807 120.4468 122.6181 116.9341 120.0012 119.9991 119.9997 119.9987 121.1304 118.8698 119.9974 121.2442 118.7567 120.0015 120.0048 119.9937 120.0049 115.7486 124.2463 120.0056 119.224 120.7702 127.4405 120.8012 111.7581 109.8567 109.6926 109.8115 109.5569 108.9157 108.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 5 5 1 37 5 5 21 21 42 42 18 18 42 42 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 31 31 32 32 1 1 17 17 1 1 16 16 15 15 38 38 15 15 39 39 7 7 20 20 7 7 19 19 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 5 5 5 5 5 5 15 15 15 15 15 15 6 6 14 14 18 18 18 18 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 22 6 37 6 37 6 37 16 17 16 17 16 17 14 14 12 36 19 20 19 20 4 22 4 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 6 36 6 36 6 36 19 38 19 38 20 39 20 39 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 43 44 45 43 44 45 174.9762 21.8109 -51.5842 155.2506 62.2526 -90.9126 155.4355 -24.5721 24.5802 -155.4274 -89.9924 90.0 -152.7825 0.7538 179.312 -1.0645 -0.0124 -179.9948 179.935 -0.0474 0.1955 -179.9957 -179.7512 0.0576 -179.5825 58.9703 -58.2895 58.2 -63.2473 179.493 -57.8631 -179.3104 63.4299 178.8752 56.6709 -59.0032 -59.4669 178.3288 62.6547 56.8982 -65.3062 179.0197 178.6096 -60.3302 57.4605 -60.0333 61.027 178.8177 57.4704 178.5307 -63.6786 57.5231 -64.3448 176.5786 -179.9005 58.2316 -60.8449 -64.3461 173.786 54.7095 60.1275 179.8652 -60.4141 -61.3191 58.4186 178.1393 -178.2479 -58.5102 61.2105 -121.0154 59.3403 1.2533 -178.3911 118.8581 -60.7862 179.9971 0.3832 0.0047 -179.6092 -179.9981 -0.4784 -0.0057 179.5141 -0.0001 -179.837 179.6225 -0.2144 0.002 179.8661 -179.5296 0.3345 -179.9859 -0.1637 -0.0035 179.8187 179.985 0.123 0.0026 -179.8594 -121.6548 117.8634 -1.8891 58.522 -61.9599 178.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83151 LenC2= 14528 LenP2D= 44537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.05D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00225 0.00316 0.00345 0.00385 0.00392 0.00477 0.00675 0.00722 0.00887 0.01461 0.01523 0.01662 0.01721 0.01799 0.02060 0.02096 0.02146 0.02156 0.02162 0.02184 0.02207 0.02418 0.03437 0.03515 0.03554 0.03612 0.04215 0.04549 0.04706 0.04809 0.04834 0.04868 0.05314 0.05497 0.05601 0.05669 0.06844 0.07305 0.07592 0.08387 0.08449 0.08461 0.08560 0.09472 0.10217 0.10813 0.11704 0.12237 0.12285 0.12298 0.12401 0.13236 0.13664 0.14586 0.15408 0.15807 0.15933 0.15967 0.15982 0.16000 0.16009 0.16010 0.16063 0.16171 0.16242 0.16882 0.19259 0.21277 0.21516 0.21742 0.21910 0.22012 0.22122 0.22364 0.22494 0.23071 0.23502 0.23569 0.23956 0.24964 0.25281 0.26433 0.26896 0.29215 0.29481 0.29683 0.29824 0.30786 0.31872 0.32050 0.33221 0.33942 0.34000 0.34041 0.34056 0.34069 0.34100 0.34135 0.34149 0.34228 0.34262 0.34276 0.34291 0.34370 0.34425 0.34522 0.34803 0.35179 0.35248 0.35419 0.35621 0.38585 0.42208 0.42485 0.43384 0.44570 0.45393 0.46030 0.46375 0.46462 0.47767 0.49486 0.54187 0.63269 0.67854 0.75815 0.92454 0.93694 RFO step: Lambda=-4.09150750D-08. 1 2 3 0.00122493 0.00000203 0.00000000 0.00000195 0.00000004 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 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 3.07770 3.04883 3.59274 3.55310 2.38888 2.59454 1.96872 2.48093 2.68235 2.65042 1.93231 2.92012 2.91896 2.09581 2.09692 2.92213 2.09881 2.09797 2.94307 2.09505 2.09762 2.91801 2.09757 2.09548 2.85096 2.08853 2.09554 2.09124 2.09181 2.09050 2.09641 2.65431 2.65593 2.66396 2.06675 2.65706 2.06893 2.69066 2.69188 2.06139 2.07316 2.88313 2.08595 2.08820 2.08285 2.15593 1.77291 1.89482 1.87686 1.90089 1.83424 1.97877 1.87463 2.12698 2.11020 2.24462 2.01401 2.02404 1.97719 1.91001 1.90638 1.91344 1.90421 1.84814 1.96922 1.91261 1.91019 1.90791 1.90564 1.85476 1.97540 1.90881 1.91505 1.88998 1.91439 1.85625 1.97183 1.90031 1.90305 1.91532 1.91447 1.85514 1.97009 1.91623 1.90187 1.89467 1.90137 1.87734 1.93947 1.94947 1.93600 1.87955 1.87760 1.87868 2.10270 2.12895 2.05153 2.07832 2.05322 2.15165 2.07115 2.10227 2.10976 2.05668 2.10136 2.12497 2.14338 2.04394 2.09586 2.08697 2.11298 2.08321 2.10383 2.08372 2.09563 2.15354 2.13124 1.99827 1.99030 1.90202 1.89955 1.89556 1.90157 1.87128 2.77290 0.37158 -1.22396 2.65791 0.79943 -1.60189 2.96406 -0.17946 0.57355 -2.56997 -1.43323 1.70644 -2.78613 -0.50450 -3.10770 0.03103 0.08594 -3.06116 -3.09194 0.04415 -0.02802 3.09676 -3.13315 -0.00837 -3.14122 1.01178 -1.01568 1.00107 -1.12911 3.12661 -1.01485 3.13816 1.11069 3.09740 0.98868 -1.04118 -1.04679 3.12768 1.09781 0.96981 -1.13890 3.11441 3.13234 -1.01824 0.99886 -1.01802 1.11458 3.13169 1.00424 3.13684 -1.12924 1.17733 -0.93908 -2.99106 -2.98651 1.18026 -0.87171 -0.96764 -3.08405 1.14716 1.03449 3.13387 -1.05340 -1.08969 1.00970 3.10561 -3.12162 -1.02224 1.07368 -1.96749 1.17684 0.16110 -2.97776 2.20061 -0.93825 3.12187 -0.02292 -0.01768 3.12072 -3.12944 0.03221 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0.00019 0.00020 -0.00018 0.00007 0.00010 -0.00009 -0.00011 -0.00004 0.00076 -0.00002 0.00078 -0.00004 0.00076 -0.00033 -0.00025 -0.00027 -0.00018 -0.00022 -0.00014 0.00009 -0.00079 0.00020 0.00034 -0.00036 -0.00021 -0.00049 -0.00034 -0.00004 0.00022 0.00010 0.00035 0.00010 0.00010 0.00012 0.00013 0.00012 0.00014 0.00010 0.00009 0.00012 0.00004 0.00005 0.00008 0.00000 0.00001 0.00004 0.00001 0.00002 0.00005 0.00017 0.00015 0.00016 0.00018 0.00016 0.00017 0.00014 0.00013 0.00014 0.00014 0.00001 0.00002 0.00012 -0.00001 0.00001 0.00008 -0.00005 -0.00003 0.00010 0.00004 0.00011 0.00008 0.00002 0.00009 0.00010 0.00004 0.00011 -0.00048 -0.00061 -0.00034 -0.00047 -0.00034 -0.00047 0.00003 0.00001 -0.00006 -0.00008 0.00002 0.00000 0.00011 0.00009 -0.00007 -0.00004 -0.00005 -0.00002 -0.00003 -0.00008 -0.00002 -0.00007 0.00030 0.00027 0.00014 0.00012 -0.00024 -0.00019 -0.00009 -0.00004 -0.00284 -0.00297 -0.00277 -0.00310 -0.00322 -0.00303 0.00001 -0.00001 0.00074 0.00003 0.00002 0.00004 0.00007 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00004 -0.00004 0.00006 -0.00006 0.00014 -0.00002 -0.00004 0.00002 -0.00004 -0.00013 -0.00030 -0.00034 0.00008 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00009 -0.00005 0.00002 -0.00005 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00007 0.00005 -0.00011 0.00005 -0.00007 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00004 0.00013 -0.00010 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00022 0.00022 0.00029 -0.00023 0.00005 0.00009 -0.00008 -0.00015 -0.00006 0.00085 -0.00007 0.00084 -0.00008 0.00083 -0.00034 -0.00027 -0.00026 -0.00019 -0.00021 -0.00013 0.00011 -0.00090 0.00022 0.00027 -0.00042 -0.00027 -0.00060 -0.00045 -0.00008 0.00002 0.00010 0.00021 0.00008 0.00006 0.00010 0.00009 0.00007 0.00010 0.00006 0.00004 0.00007 0.00003 0.00007 0.00010 0.00001 0.00005 0.00008 0.00002 0.00006 0.00009 0.00011 0.00008 0.00009 0.00012 0.00010 0.00011 0.00009 0.00006 0.00007 0.00016 0.00003 0.00005 0.00012 -0.00001 0.00001 0.00008 -0.00006 -0.00003 0.00013 0.00007 0.00014 0.00012 0.00006 0.00013 0.00013 0.00007 0.00014 -0.00046 -0.00050 -0.00033 -0.00037 -0.00032 -0.00036 0.00001 0.00002 -0.00007 -0.00006 0.00004 0.00001 0.00012 0.00009 -0.00005 -0.00002 -0.00007 -0.00003 -0.00004 -0.00008 -0.00002 -0.00005 0.00029 0.00025 0.00013 0.00009 -0.00023 -0.00019 -0.00008 -0.00004 -0.00376 -0.00390 -0.00362 -0.00386 -0.00401 -0.00373 3.07771 3.04883 3.59348 3.55313 2.38890 2.59458 1.96879 2.48094 2.68234 2.65039 1.93230 2.92012 2.91893 2.09580 2.09692 2.92212 2.09881 2.09797 2.94308 2.09505 2.09761 2.91798 2.09758 2.09547 2.85091 2.08852 2.09554 2.09124 2.09180 2.09050 2.09643 2.65429 2.65595 2.66396 2.06674 2.65705 2.06892 2.69066 2.69189 2.06140 2.07316 2.88309 2.08591 2.08816 2.08291 2.15587 1.77305 1.89480 1.87682 1.90091 1.83421 1.97864 1.87433 2.12664 2.11028 2.24460 2.01400 2.02406 1.97714 1.91000 1.90642 1.91346 1.90420 1.84814 1.96928 1.91259 1.91018 1.90790 1.90562 1.85474 1.97549 1.90876 1.91507 1.88994 1.91438 1.85625 1.97180 1.90035 1.90305 1.91529 1.91449 1.85513 1.97015 1.91627 1.90176 1.89472 1.90130 1.87736 1.93944 1.94948 1.93602 1.87951 1.87760 1.87873 2.10282 2.12886 2.05150 2.07831 2.05321 2.15166 2.07115 2.10226 2.10977 2.05667 2.10137 2.12496 2.14338 2.04393 2.09586 2.08697 2.11298 2.08321 2.10382 2.08374 2.09562 2.15354 2.13103 1.99849 1.99059 1.90179 1.89960 1.89565 1.90149 1.87113 2.77284 0.37243 -1.22403 2.65874 0.79935 -1.60106 2.96371 -0.17973 0.57328 -2.57016 -1.43344 1.70630 -2.78603 -0.50541 -3.10747 0.03130 0.08552 -3.06143 -3.09255 0.04370 -0.02810 3.09678 -3.13305 -0.00816 -3.14114 1.01185 -1.01559 1.00115 -1.12904 3.12671 -1.01479 3.13820 1.11077 3.09744 0.98876 -1.04108 -1.04678 3.12773 1.09789 0.96984 -1.13884 3.11450 3.13245 -1.01816 0.99895 -1.01790 1.11468 3.13179 1.00432 3.13690 -1.12917 1.17749 -0.93906 -2.99101 -2.98639 1.18025 -0.87170 -0.96756 -3.08411 1.14713 1.03461 3.13394 -1.05326 -1.08957 1.00976 3.10574 -3.12150 -1.02217 1.07381 -1.96796 1.17633 0.16077 -2.97813 2.20028 -0.93861 3.12188 -0.02290 -0.01775 3.12066 -3.12940 0.03222 0.01025 -3.11131 0.00574 -3.12887 -3.13265 0.01592 0.00908 -3.13428 3.13036 -0.01301 -3.13429 0.00044 0.01280 -3.13565 3.12629 -0.01352 -0.02050 3.12288 -2.95319 1.20889 -0.82617 0.20488 -1.91623 2.33189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.009155 0.001225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.745871e-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 1 1 1 1 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 22 2 3 5 15 21 6 37 14 18 21 42 9 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 16 17 19 38 20 39 19 20 40 41 22 43 44 45 1.6286 1.6134 1.9012 1.8802 1.2641 1.373 1.0418 1.3129 1.4194 1.4025 1.0225 1.5453 1.5446 1.1091 1.1096 1.5463 1.1106 1.1102 1.5574 1.1087 1.11 1.5441 1.11 1.1089 1.5087 1.1052 1.1089 1.1066 1.1069 1.1062 1.1094 1.4046 1.4055 1.4097 1.0937 1.4061 1.0948 1.4238 1.4245 1.0908 1.0971 1.5257 1.1038 1.105 1.1022 -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 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 2 2 2 3 3 5 1 1 6 5 18 18 21 9 9 9 10 10 23 8 8 8 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 33 33 34 6 6 12 1 1 16 15 15 19 15 15 20 7 7 19 16 16 18 17 17 18 4 4 7 21 21 21 43 43 44 1 1 1 1 1 1 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 22 22 22 3 5 15 5 15 15 6 37 37 14 21 42 42 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 12 36 36 16 17 17 19 38 38 20 39 39 19 20 20 18 40 40 18 41 41 7 22 22 43 44 45 44 45 45 123.5256 101.5803 108.565 107.5362 108.9129 105.0944 113.3751 107.4083 121.8671 120.9055 128.6071 115.3941 115.9692 113.2845 109.4355 109.2276 109.6319 109.1033 105.8904 112.8278 109.5843 109.4456 109.315 109.1851 106.2699 113.182 109.3666 109.7243 108.288 109.6862 106.3556 112.9773 108.88 109.037 109.7395 109.6908 106.2919 112.8777 109.7918 108.9691 108.5566 108.9404 107.5639 111.1237 111.6967 110.9247 107.6902 107.5787 107.6407 120.4756 121.9801 117.5441 119.0788 117.6408 123.2804 118.6684 120.4511 120.8802 117.8391 120.3989 121.7517 122.8065 117.1089 120.0839 119.5744 121.0651 119.3594 120.5404 119.3886 120.071 123.3888 122.1112 114.4927 114.0358 108.9777 108.8363 108.6073 108.9517 107.2165 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 2 2 3 3 5 5 1 37 5 5 21 21 42 42 18 18 42 42 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 31 31 32 32 1 1 17 17 1 1 16 16 15 15 38 38 15 15 39 39 7 7 20 20 7 7 19 19 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 5 5 5 5 5 5 15 15 15 15 15 15 6 6 14 14 18 18 18 18 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 22 22 22 22 22 6 37 6 37 6 37 16 17 16 17 16 17 14 14 12 36 19 20 19 20 4 22 4 22 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 6 36 6 36 6 36 19 38 19 38 20 39 20 39 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 43 44 45 43 44 158.8755 21.2901 -70.1278 152.2867 45.8041 -91.7813 169.8279 -10.2826 32.8618 -147.2487 -82.118 97.7715 -159.6337 -28.906 -178.0579 1.7782 4.9239 -175.3915 -177.1552 2.5294 -1.6052 177.4312 -179.5161 -0.4797 -179.9788 57.9709 -58.1942 57.3568 -64.6934 179.1414 -58.1464 179.8033 63.6381 177.468 56.6474 -59.6554 -59.9765 179.2029 62.9 55.5662 -65.2544 178.4428 179.4701 -58.3408 57.2307 -58.3282 63.8609 179.4324 57.5386 179.7277 -64.7008 67.4559 -53.8055 -171.375 -171.1145 67.6241 -49.9454 -55.4418 -176.7032 65.7273 59.2717 179.5576 -60.3554 -62.4344 57.8516 177.9385 -178.8558 -58.5699 61.5171 -112.7291 67.4277 9.2302 -170.613 126.0855 -53.7577 178.87 -1.3132 -1.0129 178.8039 -179.3037 1.8454 0.5808 -178.2702 0.3322 -179.2701 -179.4837 0.9139 0.5226 -179.5767 179.3571 -0.7422 -179.5982 0.011 0.7263 -179.6645 179.1365 -0.7636 -1.1699 178.9301 -168.99 69.4881 -47.1286 11.9599 -109.562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 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0.55428 0.85300 0.86603 0.94664 -0.06474 0.25441 0.04761 1.17437 0.81393 0.75513 0.55531 0.93409 0.74359 0.94498 -0.04661 0.19867 0.14344 1.17435 0.81402 0.75314 0.52795 0.92977 0.76068 0.93873 -0.01835 0.21118 0.12535 1.17435 0.81402 0.77175 0.25854 0.83135 0.80726 0.96393 -0.11756 0.16675 -0.20513 1.17428 0.81401 0.75059 0.54840 0.93374 0.77911 0.94307 0.03082 0.22724 0.13984 1.17428 0.81408 0.74554 0.54081 0.92548 0.81092 0.92051 0.12326 0.25445 0.12952 1.17451 0.81416 0.79416 0.21936 0.90876 0.74011 0.85200 0.06856 0.14781 0.06345 1.17414 0.81425 0.72693 0.71858 0.88325 0.93166 0.94752 0.16087 0.19712 0.25988 0.51940 0.27639 0.51736 0.28221 0.51892 0.29258 0.51832 0.28894 0.51835 0.26207 0.51910 0.28823 0.52034 0.28844 0.51858 0.26728 0.51314 0.24936 0.51486 0.26466 0.51572 0.27285 0.51712 0.27991 0.51518 0.26628 0.51537 0.27731 0.48671 0.20344 0.51191 0.20069 0.51409 0.21037 0.50889 0.17135 0.51852 0.24432 0.49920 0.18857 0.50990 0.25235 0.50984 0.25245 0.50711 0.22091 6.4430 -4.2826 -5.6210 9.5629 -151.5457 -139.4268 -141.0358 26.8819 -2.7070 -5.4985 -7.5429 4.5760 2.9669 26.8819 -2.7070 -5.4985 196.1702 -41.1445 -10.0263 48.9839 -43.3224 -57.9468 10.6046 -6.6204 4.1218 -27.2848 -6761.8807 -4032.4456 -792.5864 574.7399 37.7357 320.1218 -30.2443 -7.2572 -37.0411 -1834.4870 -1348.5539 -805.9925 -25.4766 -28.7234 87.5139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628650 0.000000 1.613374 2.856220 0.000000 7.045449 8.117479 7.361427 0.000000 1.901196 2.740473 2.840062 7.608283 0.000000 2.751519 3.946392 3.351683 6.911669 1.372971 0.000000 6.083844 6.757375 6.811554 2.348749 6.814578 6.476128 0.000000 5.595354 6.650175 6.377389 5.157756 4.732136 3.658724 5.134401 0.000000 6.883353 7.796208 7.768616 5.151335 6.114599 5.145461 5.130058 1.545260 0.000000 5.980397 7.040673 6.658678 6.567527 4.688150 3.510266 6.640380 1.544645 2.580854 0.000000 7.030554 7.869776 7.947381 4.073449 6.658777 5.839089 3.894671 2.575464 1.546327 3.960163 0.000000 5.154398 6.331233 5.600766 7.045322 3.726418 2.451265 7.132130 2.589480 3.973600 1.557403 5.164517 0.000000 8.494679 9.229611 9.458659 4.802974 8.124726 7.337375 4.660785 3.956463 2.576761 5.157574 1.544143 6.511050 0.000000 3.981106 4.980519 4.651869 7.351172 2.336718 1.312852 7.001099 3.163577 4.589218 2.555083 5.578904 1.508661 6.988646 0.000000 1.880220 2.852653 2.846875 5.286859 3.001922 3.211149 4.204319 4.686126 5.754330 5.525428 5.574102 5.118844 6.990141 4.274858 0.000000 2.841691 4.137200 3.195481 4.251685 3.689100 3.390196 3.767789 4.270889 5.350230 5.205661 5.128288 4.834226 6.579286 4.383929 1.404601 0.000000 2.821783 3.075436 4.050960 5.381582 3.834382 4.191028 3.726033 5.052912 5.825985 6.061937 5.410058 5.941169 6.658845 5.053391 1.405459 2.472802 0.000000 4.666352 5.404692 5.421435 2.984554 5.465638 5.218938 1.419436 4.565309 4.962363 5.954207 4.071764 6.198688 5.193599 5.884548 2.786302 2.448649 2.457981 0.000000 4.154817 5.267674 4.575863 2.896000 4.910061 4.471118 2.496421 4.194690 4.924309 5.431358 4.346906 5.428219 5.669050 5.236124 2.420747 1.409706 2.852872 1.423835 0.000000 4.131850 4.474317 5.198849 4.384476 5.015162 5.100845 2.426252 4.989569 5.440720 6.257969 4.679189 6.432757 5.766066 5.806523 2.407902 2.833696 1.406055 1.424482 2.467757 0.000000 7.084865 7.938885 7.622498 1.264142 7.720756 7.181477 1.402543 5.396061 5.225538 6.904041 3.918136 7.487013 4.484078 7.621311 5.227127 4.474354 4.987857 2.542907 3.069259 3.774241 0.000000 8.488925 9.220032 9.099073 2.444631 9.105767 8.583930 2.463557 6.470945 5.982166 7.995606 4.510532 8.753009 4.563016 8.934758 6.613190 5.966582 6.183226 3.842622 4.571526 4.849000 1.525688 0.000000 4.738632 5.661402 5.711780 5.184440 3.967883 3.118879 4.699362 1.109053 2.181359 2.183356 2.799689 2.836698 4.244650 2.837539 3.815064 3.668705 4.062498 3.948124 3.729861 4.118293 5.241050 6.373198 0.000000 5.502052 6.742390 6.049203 4.420511 4.882398 3.718783 4.789111 1.109644 2.179107 2.176955 2.802858 2.793965 4.239956 3.500469 4.482642 3.755178 5.038046 4.224647 3.589663 4.914767 4.876880 6.061794 1.770653 0.000000 7.219252 7.953681 8.254795 6.100093 6.295422 5.450118 5.776982 2.184466 1.110643 2.815087 2.181918 4.280971 2.808469 4.740554 6.217514 6.035868 6.145546 5.591577 5.710458 5.831056 6.021116 6.671723 2.545889 3.097959 0.000000 7.734136 8.749670 8.482719 5.450438 6.904280 5.810124 5.837320 2.182342 1.110197 2.814475 2.179902 4.253253 2.800042 5.164227 6.638312 6.077024 6.820725 5.777659 5.606458 6.408172 5.692850 6.362101 3.097645 2.533639 1.776785 0.000000 6.950482 8.088169 7.491510 6.816369 5.683797 4.433535 7.207528 2.179630 2.800426 1.108652 4.244370 2.176746 5.266078 3.484319 6.449157 5.962222 7.028127 6.656646 6.068352 7.119761 7.272688 8.290094 3.096897 2.540255 3.121567 2.577171 0.000000 6.333883 7.183890 7.189731 7.342366 4.885574 3.908300 7.154285 2.185264 2.830085 1.110013 4.266612 2.195985 5.301864 2.777738 5.984975 5.891364 6.352179 6.483000 6.144898 6.590599 7.531557 8.535997 2.537961 3.096945 2.609428 3.164713 1.776039 0.000000 6.371391 7.053514 7.427777 4.132349 6.134750 5.512849 3.324550 2.799346 2.175777 4.240654 1.109986 5.285409 2.184999 5.392396 4.871391 4.649689 4.505679 3.384592 3.917466 3.748769 3.728340 4.394573 2.565163 3.127048 2.529348 3.091827 4.772328 4.443366 0.000000 6.937981 7.929563 7.668327 3.086116 6.748238 5.859493 3.419720 2.792630 2.177001 4.236874 1.108880 5.256967 2.183545 5.760907 5.386288 4.690367 5.379565 3.672687 3.751551 4.585156 3.164213 3.906257 3.106382 2.561488 3.093861 2.534697 4.434012 4.788677 1.775461 0.000000 5.027469 6.399486 5.208785 6.486072 3.902171 2.533676 6.839255 2.793501 4.234858 2.193766 5.245200 1.105200 6.652185 2.135129 4.894428 4.348317 5.883675 5.904533 4.933583 6.325897 7.077292 8.409603 3.120885 2.540736 4.787751 4.428210 2.559738 3.107961 5.423704 5.101856 0.000000 5.941109 7.069473 6.276635 8.058380 4.360346 3.194017 8.231656 3.527133 4.756573 2.185854 6.074210 1.108911 7.329483 2.142845 6.120051 5.861968 6.972374 7.306084 6.505655 7.521044 8.546804 9.793248 3.868192 3.762430 4.954486 4.875333 2.433250 2.557982 6.269329 6.202046 1.786289 0.000000 8.798212 9.390677 9.890852 5.808611 8.296938 7.590766 5.364391 4.283647 2.841767 5.319082 2.200152 6.743051 1.106636 7.128794 7.400045 7.170514 6.959694 5.807993 6.379850 6.148201 5.384894 5.418273 4.478622 4.809034 2.620536 3.156023 5.482228 5.229820 2.555654 3.110823 7.054256 7.500540 0.000000 8.801601 9.476985 9.761156 4.479321 8.653242 7.952264 4.220138 4.777216 3.542775 6.098096 2.207600 7.364905 1.106938 7.748726 7.163241 6.750388 6.702331 5.022850 5.683673 5.631105 3.957687 3.732760 4.930454 4.931388 3.824287 3.821145 6.259664 6.288579 2.535074 2.538286 7.426520 8.246237 1.787295 0.000000 9.213085 10.062840 10.067373 5.102092 8.759711 7.845377 5.412519 4.280268 2.846996 5.320080 2.197337 6.722674 1.106244 7.413337 7.743102 7.189229 7.549913 5.971102 6.269467 6.684537 4.996510 5.015518 4.809756 4.458844 3.178524 2.617659 5.194768 5.533398 3.109990 2.545205 6.809029 7.447636 1.785464 1.786414 0.000000 4.434857 5.114163 5.293285 8.190204 2.616555 2.120618 7.631063 3.721810 4.956373 2.974012 6.013902 2.248260 7.319474 1.109371 4.883341 5.226677 5.458714 6.535006 6.064984 6.265849 8.343945 9.587280 3.314977 4.300042 4.856502 5.577831 3.917474 2.760999 5.759086 6.372813 3.119590 2.553392 7.293337 8.116524 7.791170 0.000000 2.425913 2.651201 3.653386 8.091340 1.041804 2.116775 7.055311 4.961584 6.206006 4.904784 6.754460 4.146341 8.137829 2.655699 3.420447 4.332053 3.896448 5.752916 5.434997 5.091335 8.062995 9.364832 4.095688 5.315328 6.210300 7.071871 5.962740 4.873846 6.139329 7.000637 4.546895 4.737233 8.176569 8.672291 8.842620 2.515711 0.000000 2.956978 4.479149 2.801310 4.707157 3.651453 3.185120 4.672241 4.487551 5.725882 5.186533 5.704869 4.561376 7.195819 4.233853 2.173961 1.093675 3.455134 3.447917 2.183116 3.927053 5.172161 6.695164 4.063906 3.833801 6.472807 6.319138 5.849806 5.981999 5.387646 5.189598 3.893406 5.494028 7.828200 7.452458 7.685417 5.194885 4.490574 0.000000 2.922449 2.568626 4.326282 6.426464 3.908829 4.566147 4.614683 5.746903 6.497899 6.628951 6.151750 6.468149 7.329973 5.393226 2.175136 3.455625 1.094828 3.461037 3.947246 2.189934 5.941998 7.033856 4.683113 5.880692 6.659780 7.542547 7.658354 6.767660 5.175043 6.260491 6.543770 7.436947 7.493880 7.381831 8.277345 5.604891 3.728421 4.344175 0.000000 5.024141 6.257235 5.210481 2.176723 5.668950 5.033965 2.738456 4.341905 4.976873 5.573443 4.371846 5.624584 5.620661 5.704790 3.420305 2.182708 3.943549 2.177211 1.090842 3.451123 2.772947 4.287818 4.148798 3.523514 5.903160 5.467068 6.029297 6.410065 4.199567 3.548336 4.982481 6.659427 6.468854 5.618639 6.054575 6.622581 6.280098 2.533963 5.038024 0.000000 4.988442 5.047130 6.152044 4.894972 5.830428 6.001940 2.639798 5.645907 5.864650 6.947185 4.957517 7.264486 5.810224 6.613568 3.405591 3.930715 2.166675 2.190618 3.461670 1.097067 4.037653 4.808520 4.765538 5.694773 6.123362 6.862132 7.809857 7.160053 3.937336 5.001254 7.251736 8.342732 6.078427 5.542761 6.810150 6.950930 5.751386 5.024024 2.520713 4.356190 0.000000 6.549513 7.002592 7.419522 3.222070 7.301264 7.086135 1.022535 5.719644 5.562409 7.230581 4.238459 7.803137 4.775718 7.577311 4.704261 4.523269 3.934411 2.074907 3.377476 2.531031 2.066083 2.526762 5.202336 5.530836 6.057469 6.330253 7.841032 7.621211 3.531562 3.974767 7.615245 8.902514 5.338976 4.194297 5.631817 8.097837 7.414309 5.504676 4.644112 3.742673 2.294332 0.000000 8.636081 9.181582 9.367897 3.360056 9.330314 8.948305 2.581623 6.978448 6.459818 8.521412 4.942569 9.289956 4.903385 9.326373 6.761924 6.325172 6.114781 3.991921 4.990005 4.719288 2.217675 1.103836 6.739903 6.695990 7.013823 6.959842 8.911089 8.959788 4.623318 4.538911 9.031134 10.353218 5.592863 3.976554 5.510346 9.894362 9.491293 7.168189 6.841535 4.920527 4.437357 2.199146 0.000000 8.972696 9.742931 9.638807 2.827129 9.377987 8.749841 3.114122 6.216803 5.498956 7.706976 4.016301 8.625575 3.779735 8.941454 7.122287 6.453879 6.718149 4.419012 5.080778 5.412669 2.155304 1.105026 6.260099 5.880301 6.155633 5.757451 7.898027 8.204962 4.107124 3.483074 8.343144 9.619591 4.662157 2.899244 4.108065 9.556677 9.605390 7.143833 7.562712 4.745722 5.368744 3.179988 1.793863 0.000000 9.150152 9.940145 9.610945 2.689851 9.866639 9.321098 3.259976 7.300691 6.864093 8.797838 5.442412 9.490815 5.474551 9.729084 7.288736 6.530527 6.955536 4.569314 5.127283 5.655771 2.151377 1.102195 7.263415 6.775669 7.622446 7.145601 9.027552 9.413803 5.417516 4.720799 9.049551 10.516663 6.381280 4.649136 5.785498 10.447181 10.199050 7.165693 7.837858 4.685504 5.668195 3.406930 1.795424 1.776767 0.000000 0.2939440 0.1697451 0.1224311 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 16653 NPrTT= 83151 LenC2= 14428 LenP2D= 43971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 259 259 259 260 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1370.97623173846 -1370.77658925489 0.199642483577 -1371.48859401530 -0.712004760418 -1371.60290304035 -0.114309025043 -1371.75510523810 -0.152202197751 -1371.77484263927 -0.019737401168 -1371.77744954054 -0.002606901276 -1371.77784160067 -0.000392060124 -1371.77788559057 -0.000043989909 -1371.77788967778 -0.000004087202 -1371.77801575067 -0.000126072896 -1371.77801575958 -0.000000008908 -1371.77801616949 -0.000000409915 -1371.77801642133 -0.000000251831 -1371.77801644776 -0.000000026434 -1371.77801644962 -0.000000001858 -1371.77801644955 0.000000000064 -1371.77801644965 -0.000000000100 -1371.77801644968 -0.000000000029 -1371.77801645 19 1.368238675821e+03 -7.291225797734e+03 2.513316781275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 983040000 MDV= 273071195 LenX= 273071195 LenY= 272995678 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53485333e+00 -1.68490632e+00 -2.21147725e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 7 7 7 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 0.084824235 -0.074567216 -0.005591912 -0.068512570 0.089671872 -0.140061233 -0.048866996 0.031205401 0.161272180 -0.020882820 -0.010326347 0.045522261 -0.008944889 -0.060561388 0.005013138 -0.009336009 0.037953427 -0.014310609 0.004893588 0.000670840 -0.002189841 -0.004196115 -0.003101413 0.002098726 -0.004974855 0.005755757 0.004206420 0.006677315 -0.004336316 -0.005315860 0.001362607 -0.004975314 -0.000950079 -0.004572058 0.007457223 -0.000968663 0.005003154 0.002409424 -0.001321193 0.001642483 -0.022207184 0.001782947 0.035992843 0.001089723 0.000207008 -0.002883506 -0.002095096 0.004657354 -0.002060142 0.000621194 -0.011013232 0.011043242 -0.002088945 0.010351541 -0.015886890 -0.004205371 0.019339551 -0.004542718 0.002016051 -0.011423399 0.019489506 0.008202720 -0.038125596 0.005030561 0.001085188 -0.001780327 -0.003002864 0.006709889 -0.003143330 0.001409959 0.004676100 0.006192599 -0.000531905 -0.004191217 -0.007404695 0.003498825 -0.006359178 0.003856456 0.002402331 -0.006080148 0.003471393 -0.000920900 -0.004804927 -0.007245324 -0.004540809 0.006545356 -0.003405641 -0.000939928 0.004036379 0.006879019 -0.001033390 0.003095972 0.005258689 -0.004679894 -0.008006171 0.002216393 0.000356460 -0.003619777 -0.006656310 0.007822859 0.003935558 -0.001373956 0.003360590 -0.005175421 0.003425552 0.000149453 -0.001600771 -0.003584388 -0.001908790 0.004401747 -0.004152439 -0.005258678 0.000194765 0.003716728 -0.005703249 0.002754584 -0.003305630 0.010995886 0.000237433 0.000572693 0.003505618 0.001482083 -0.005510550 0.004526277 0.000816627 -0.002384142 0.004316127 0.005872567 -0.004889938 0.004491869 -0.003987051 -0.006705417 0.001384189 -0.000608629 0.002773056 0.161272180 0.025715808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.85680568435 -1371.85681356625 -0.000007881907 -1371.85681284306 0.000000723197 -1371.85681363081 -0.000000787755 -1371.85681364946 -0.000000018645 -1371.85681365034 -0.000000000887 -1371.85681365111 -0.000000000763 -1371.85681365117 -0.000000000064 -1371.85681365118 -0.000000000014 -1371.85681365 9 1.366048490960e+03 -7.189953130213e+03 2.464386137254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 983040000 MDV= 273071195 LenX= 273071195 LenY= 272995678 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.303542 -18.770615 -18.769523 -18.760946 -14.070412 -14.060834 -14.049452 -10.032800 -9.987720 -9.963377 -9.946125 -9.945732 -9.942904 -9.940667 -9.929102 -9.924943 -9.906707 -9.900797 -9.893327 -9.891240 -9.889991 -9.887950 -7.894711 -5.914561 -5.912665 -5.912084 -0.983872 -0.976046 -0.931149 -0.890695 -0.887759 -0.810718 -0.767393 -0.733056 -0.727509 -0.712514 -0.699887 -0.688977 -0.653579 -0.635327 -0.601398 -0.594262 -0.576133 -0.556303 -0.542518 -0.523566 -0.516909 -0.516478 -0.491524 -0.482799 -0.455745 -0.449436 -0.433554 -0.428345 -0.425441 -0.422458 -0.407267 -0.402331 -0.397306 -0.393404 -0.392212 -0.382415 -0.378945 -0.373014 -0.367371 -0.363644 -0.359279 -0.343758 -0.339590 -0.338596 -0.336756 -0.321584 -0.304562 -0.299532 -0.290896 -0.286877 -0.278007 -0.276264 -0.266287 -0.259109 -0.252447 -0.246882 -0.243883 -0.235308 -0.228027 -0.226066 -0.207368 -0.099070 -0.085982 -0.069218 -0.051942 -0.044891 -0.017799 -0.001261 0.022273 0.023392 0.059013 0.063740 0.074615 0.082865 0.086227 0.092007 0.097224 0.100763 0.105112 0.109263 0.119177 0.122958 0.129788 0.132140 0.138622 0.142414 0.145487 0.149041 0.151094 0.152622 0.155685 0.165890 0.172087 0.176357 0.178200 0.182333 0.183977 0.190882 0.202925 0.209173 0.214657 0.217133 0.228101 0.234085 0.240748 0.242574 0.247390 0.255698 0.261202 0.274051 0.279594 0.285680 0.288535 0.293309 0.298274 0.300632 0.307405 0.311603 0.313080 0.323423 0.326442 0.333727 0.340493 0.342740 0.349722 0.351660 0.356746 0.362085 0.370603 0.373419 0.381458 0.385337 0.397080 0.403651 0.409707 0.412360 0.419785 0.429518 0.439013 0.443479 0.447058 0.454988 0.470721 0.473039 0.484929 0.491803 0.497719 0.505649 0.510064 0.524606 0.528885 0.530177 0.546315 0.570825 0.574083 0.584614 0.599902 0.606306 0.616070 0.622763 0.635306 0.645750 0.650491 0.672170 0.687652 0.700558 0.713824 0.733990 0.741460 0.748708 0.763234 0.771262 0.784837 0.803627 0.815510 0.820473 0.834594 0.848959 0.869414 0.886257 0.896939 0.910097 0.917296 0.923851 0.937039 0.940188 0.958655 0.964627 0.975389 0.992578 1.005844 1.020227 1.030537 1.035848 1.041491 1.047432 1.063558 1.073942 1.080028 1.089865 1.106707 1.123192 1.139529 1.146496 1.164136 1.176430 1.186614 1.204094 1.222478 1.234298 1.248184 1.302254 1.317011 1.341797 1.370781 1.413319 1.423770 1.456297 1.495451 1.500900 1.543802 1.700186 5.069570 5.076596 5.122233 7.381749 22.263156 22.388100 22.446205 22.519453 22.521230 22.549818 22.579794 22.594074 22.600714 22.626354 22.652003 22.670156 22.686954 22.694867 22.750647 31.369356 31.477259 31.486217 41.430050 41.445753 41.534101 191.622212 121.098177 29.118442 29.118816 29.117159 22.044371 22.047514 22.047225 15.958737 15.957136 15.953174 15.956129 15.954524 15.954596 15.954349 15.954133 15.954999 15.957182 15.958404 15.958596 15.958263 15.957877 15.957622 18.407130 17.468863 17.476227 17.476507 2.510623 2.452882 2.167908 2.106056 2.851577 1.601445 1.912561 1.658435 1.488241 1.622310 1.509146 1.624486 1.634935 2.078618 1.562830 1.517912 1.945604 1.544975 1.622485 1.418820 1.255789 1.215321 1.689338 1.285017 1.578521 2.118789 1.508739 1.098622 0.930152 1.324793 1.249439 1.059414 2.022296 1.642949 1.361841 1.132600 1.108068 1.405291 2.053552 1.424897 1.159626 1.254207 1.208198 1.399261 1.390300 1.148887 1.185716 1.623556 1.134527 1.202419 1.041518 1.432146 2.048799 1.244771 2.130351 2.238146 2.326670 1.880934 2.059801 2.101336 1.749647 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-0.19294 1.17435 0.81405 0.75251 0.56320 0.91908 0.77665 0.92811 0.03392 0.22656 0.14482 1.17433 0.81410 0.74668 0.56264 0.91676 0.80579 0.90542 0.13181 0.24976 0.12208 1.17459 0.81416 0.79613 0.24267 0.89818 0.73690 0.83023 0.07020 0.14375 0.05915 1.17418 0.81431 0.72602 0.72281 0.87183 0.93758 0.93098 0.15417 0.23230 0.21797 0.51345 0.28725 0.51251 0.29542 0.51337 0.30425 0.51304 0.30029 0.51360 0.27840 0.51353 0.29384 0.51453 0.30150 0.51380 0.27308 0.50937 0.26472 0.51006 0.27795 0.51081 0.27818 0.51194 0.28814 0.51060 0.27321 0.51231 0.27276 0.48408 0.22286 0.50658 0.20610 0.50612 0.20357 0.50262 0.17734 0.51374 0.25279 0.49603 0.19772 0.51048 0.27333 0.50243 0.23641 0.50303 0.23016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N N N 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 1.005425 -0.548215 -0.492683 -0.249088 -0.487810 0.037595 -0.462359 -0.343057 -0.349538 -0.389377 -0.343476 -0.435017 -0.698833 -0.212301 -0.123974 -0.194355 -0.229406 0.514496 -0.333241 -0.429380 0.234040 -0.782160 0.199301 0.192075 0.182379 0.186661 0.208008 0.192623 0.183972 0.213122 0.225909 0.211986 0.211014 0.199925 0.216193 0.214930 0.293054 0.287321 0.290310 0.320035 0.233477 0.306252 0.216188 0.261161 0.266815 0.00000 2.93786171e+00 -1.26206963e+00 -1.87078723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4673 -3.2079 -4.7551 9.4160 -153.8083 -138.6473 -142.4101 28.7649 -5.1596 -4.6741 -8.8530 6.3079 2.5451 28.7649 -5.1596 -4.6741 256.7195 -35.4063 6.3008 56.1031 -43.9072 -44.8269 15.8429 -4.9787 4.8022 -26.5683 -7145.7400 -4069.8111 -873.7825 703.5433 -22.8433 366.5164 -14.4970 -72.4317 -2.1032 -1892.7083 -1435.6218 -816.8814 10.1235 -34.4937 132.5948 0 -1371.8568137 5.44E-9 1.287E-5 -6.5820096,4.6897921,1.8922175,21.3859691,-3.8360262,-3.4750995 C01 [X(C15H23N3O3S1)] 2.9378617 -1.2620696 -1.8707872 @ -0.000014658 0.000076554 0.000003506 0.000003742 0.000000464 0.000034905 0.000004950 -0.000007440 -0.000028267 0.000005825 -0.000002611 0.000017662 0.000020064 -0.000063483 0.000007147 -0.000019442 -0.000003322 -0.000031473 -0.000015138 0.000004097 0.000009063 0.000004532 -0.000008019 -0.000004526 0.000002831 0.000008302 -0.000002338 0.000009911 0.000000821 -0.000017837 0.000008535 -0.000006826 -0.000001047 -0.000005928 0.000005835 -0.000005248 -0.000002705 0.000006994 0.000003137 0.000006166 -0.000024250 0.000029087 -0.000002283 -0.000016614 0.000023720 -0.000001543 -0.000000912 -0.000008931 0.000004070 -0.000003939 -0.000008070 0.000018553 0.000007695 0.000012110 -0.000018525 -0.000007750 0.000002895 -0.000014287 0.000010444 -0.000001352 0.000006189 0.000005585 -0.000033270 -0.000013961 0.000001888 0.000008359 0.000004138 -0.000001884 0.000000625 -0.000001738 -0.000002764 -0.000001473 0.000002604 0.000001392 -0.000003978 0.000003575 0.000000713 -0.000004472 0.000002695 0.000001465 -0.000001208 0.000004510 -0.000002381 -0.000001253 0.000002815 0.000004213 -0.000001726 -0.000001712 0.000000930 -0.000003353 0.000002595 -0.000008716 -0.000002586 0.000005661 -0.000005066 -0.000013893 0.000003401 0.000009229 -0.000001323 -0.000000513 0.000002633 -0.000002406 0.000001404 0.000001832 -0.000002379 0.000000787 0.000003205 -0.000008187 -0.000004082 -0.000005361 -0.000005431 -0.000004278 -0.000004646 0.000000739 -0.000000451 0.000003161 0.000003863 0.000000587 0.000003040 0.000002782 -0.000000088 0.000004785 0.000005507 -0.000004148 -0.000008080 0.000002276 -0.000000228 0.000004718 0.000011642 -0.000008475 0.000006447 0.000008995 0.000004045 0.000007625 0.000008009 302.2437999999998 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227011 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H23N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2437999999998 0 1 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28106.inp" -scrdir="/scratch/" chk=000227011-Freq.chk nprocshared=4 mem=7GB #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 000227011 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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| 0.000267 0.000070 0.063250 0.025660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.6617030971 274 632 274 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628649 0.000000 1.613373 2.856220 0.000000 7.045449 8.117478 7.361427 0.000000 1.901196 2.740474 2.840062 7.608284 0.000000 2.751520 3.946392 3.351683 6.911669 1.372971 0.000000 6.083844 6.757374 6.811555 2.348749 6.814578 6.476128 0.000000 5.595355 6.650175 6.377389 5.157756 4.732136 3.658724 5.134400 0.000000 6.883354 7.796207 7.768616 5.151335 6.114600 5.145461 5.130058 1.545260 0.000000 5.980397 7.040673 6.658678 6.567527 4.688150 3.510266 6.640380 1.544645 2.580853 0.000000 7.030554 7.869775 7.947381 4.073449 6.658777 5.839089 3.894671 2.575463 1.546327 3.960162 0.000000 5.154398 6.331233 5.600766 7.045322 3.726417 2.451264 7.132129 2.589480 3.973600 1.557404 5.164517 0.000000 8.494680 9.229611 9.458660 4.802974 8.124727 7.337375 4.660785 3.956463 2.576761 5.157574 1.544143 6.511051 0.000000 3.981107 4.980519 4.651870 7.351172 2.336719 1.312853 7.001099 3.163577 4.589218 2.555082 5.578903 1.508660 6.988646 0.000000 1.880220 2.852653 2.846875 5.286860 3.001922 3.211149 4.204319 4.686126 5.754330 5.525427 5.574102 5.118843 6.990142 4.274858 0.000000 2.841691 4.137200 3.195482 4.251685 3.689100 3.390197 3.767789 4.270889 5.350230 5.205661 5.128288 4.834226 6.579287 4.383929 1.404601 0.000000 2.821784 3.075436 4.050961 5.381582 3.834382 4.191029 3.726033 5.052912 5.825985 6.061937 5.410058 5.941168 6.658845 5.053391 1.405459 2.472802 0.000000 4.666353 5.404692 5.421436 2.984554 5.465639 5.218939 1.419436 4.565309 4.962363 5.954206 4.071764 6.198688 5.193599 5.884548 2.786303 2.448650 2.457981 0.000000 4.154817 5.267673 4.575864 2.896000 4.910061 4.471119 2.496421 4.194689 4.924308 5.431357 4.346906 5.428219 5.669050 5.236123 2.420747 1.409706 2.852871 1.423835 0.000000 4.131850 4.474317 5.198849 4.384475 5.015162 5.100846 2.426251 4.989568 5.440720 6.257968 4.679189 6.432756 5.766066 5.806523 2.407902 2.833696 1.406054 1.424482 2.467756 0.000000 7.084865 7.938885 7.622498 1.264141 7.720756 7.181477 1.402543 5.396060 5.225538 6.904041 3.918137 7.487013 4.484078 7.621311 5.227127 4.474354 4.987857 2.542906 3.069259 3.774240 0.000000 8.488925 9.220032 9.099073 2.444630 9.105767 8.583931 2.463558 6.470944 5.982166 7.995605 4.510532 8.753009 4.563016 8.934758 6.613191 5.966582 6.183226 3.842622 4.571526 4.849000 1.525688 0.000000 4.738632 5.661402 5.711780 5.184439 3.967883 3.118880 4.699361 1.109053 2.181359 2.183356 2.799688 2.836698 4.244650 2.837539 3.815064 3.668705 4.062498 3.948123 3.729860 4.118292 5.241050 6.373197 0.000000 5.502053 6.742390 6.049204 4.420511 4.882398 3.718784 4.789111 1.109644 2.179107 2.176955 2.802858 2.793966 4.239956 3.500469 4.482643 3.755178 5.038047 4.224648 3.589663 4.914767 4.876880 6.061793 1.770653 0.000000 7.219253 7.953680 8.254795 6.100093 6.295422 5.450118 5.776981 2.184467 1.110643 2.815086 2.181917 4.280971 2.808469 4.740554 6.217514 6.035868 6.145545 5.591577 5.710457 5.831055 6.021116 6.671723 2.545889 3.097959 0.000000 7.734137 8.749670 8.482719 5.450439 6.904281 5.810125 5.837320 2.182342 1.110198 2.814476 2.179902 4.253254 2.800042 5.164228 6.638312 6.077025 6.820725 5.777659 5.606458 6.408172 5.692850 6.362101 3.097646 2.533639 1.776786 0.000000 6.950482 8.088168 7.491510 6.816370 5.683797 4.433535 7.207528 2.179630 2.800426 1.108652 4.244369 2.176746 5.266078 3.484318 6.449157 5.962222 7.028127 6.656646 6.068351 7.119760 7.272689 8.290094 3.096898 2.540255 3.121567 2.577172 0.000000 6.333884 7.183890 7.189731 7.342366 4.885573 3.908300 7.154284 2.185264 2.830085 1.110013 4.266611 2.195985 5.301865 2.777738 5.984975 5.891364 6.352179 6.483000 6.144898 6.590599 7.531557 8.535997 2.537962 3.096945 2.609428 3.164714 1.776039 0.000000 6.371391 7.053513 7.427777 4.132349 6.134750 5.512849 3.324549 2.799346 2.175777 4.240653 1.109986 5.285409 2.184999 5.392395 4.871391 4.649689 4.505679 3.384592 3.917465 3.748768 3.728340 4.394573 2.565162 3.127048 2.529348 3.091827 4.772328 4.443366 0.000000 6.937982 7.929562 7.668327 3.086117 6.748239 5.859493 3.419719 2.792629 2.177001 4.236874 1.108881 5.256968 2.183545 5.760907 5.386288 4.690367 5.379565 3.672686 3.751550 4.585156 3.164213 3.906256 3.106381 2.561488 3.093861 2.534698 4.434012 4.788677 1.775461 0.000000 5.027469 6.399486 5.208785 6.486072 3.902171 2.533676 6.839254 2.793502 4.234858 2.193767 5.245199 1.105201 6.652185 2.135129 4.894427 4.348317 5.883675 5.904533 4.933583 6.325896 7.077292 8.409602 3.120885 2.540736 4.787751 4.428211 2.559739 3.107962 5.423703 5.101856 0.000000 5.941108 7.069472 6.276635 8.058381 4.360346 3.194016 8.231655 3.527134 4.756574 2.185855 6.074209 1.108911 7.329483 2.142844 6.120050 5.861968 6.972374 7.306085 6.505655 7.521044 8.546804 9.793248 3.868192 3.762430 4.954486 4.875334 2.433250 2.557982 6.269329 6.202046 1.786290 0.000000 8.798213 9.390677 9.890852 5.808612 8.296939 7.590767 5.364391 4.283647 2.841767 5.319081 2.200152 6.743051 1.106636 7.128794 7.400046 7.170514 6.959694 5.807993 6.379850 6.148202 5.384894 5.418273 4.478622 4.809035 2.620536 3.156023 5.482228 5.229820 2.555655 3.110823 7.054257 7.500541 0.000000 8.801602 9.476985 9.761157 4.479322 8.653242 7.952265 4.220138 4.777216 3.542775 6.098096 2.207601 7.364906 1.106938 7.748727 7.163242 6.750389 6.702331 5.022850 5.683673 5.631105 3.957687 3.732760 4.930454 4.931389 3.824286 3.821145 6.259665 6.288580 2.535075 2.538286 7.426520 8.246238 1.787295 0.000000 9.213086 10.062840 10.067373 5.102092 8.759712 7.845377 5.412519 4.280268 2.846996 5.320080 2.197337 6.722675 1.106244 7.413337 7.743102 7.189229 7.549913 5.971102 6.269466 6.684537 4.996510 5.015519 4.809755 4.458844 3.178524 2.617659 5.194768 5.533398 3.109991 2.545205 6.809029 7.447636 1.785464 1.786414 0.000000 4.434857 5.114163 5.293284 8.190204 2.616555 2.120617 7.631063 3.721810 4.956373 2.974012 6.013902 2.248260 7.319474 1.109371 4.883340 5.226677 5.458714 6.535006 6.064984 6.265848 8.343945 9.587279 3.314977 4.300043 4.856503 5.577831 3.917474 2.761000 5.759085 6.372813 3.119590 2.553392 7.293337 8.116525 7.791170 0.000000 2.425913 2.651201 3.653386 8.091339 1.041804 2.116774 7.055310 4.961583 6.206005 4.904783 6.754460 4.146340 8.137829 2.655699 3.420446 4.332053 3.896448 5.752916 5.434996 5.091334 8.062995 9.364832 4.095688 5.315329 6.210300 7.071871 5.962740 4.873845 6.139328 7.000637 4.546895 4.737232 8.176570 8.672291 8.842619 2.515711 0.000000 2.956978 4.479149 2.801311 4.707157 3.651453 3.185120 4.672241 4.487551 5.725882 5.186533 5.704868 4.561375 7.195819 4.233853 2.173961 1.093675 3.455134 3.447917 2.183116 3.927053 5.172161 6.695164 4.063905 3.833802 6.472807 6.319138 5.849806 5.981999 5.387645 5.189598 3.893405 5.494028 7.828201 7.452459 7.685417 5.194885 4.490574 0.000000 2.922449 2.568625 4.326283 6.426464 3.908829 4.566147 4.614683 5.746903 6.497899 6.628951 6.151750 6.468148 7.329973 5.393226 2.175136 3.455625 1.094828 3.461037 3.947246 2.189934 5.941998 7.033856 4.683113 5.880693 6.659780 7.542548 7.658354 6.767660 5.175043 6.260491 6.543770 7.436947 7.493881 7.381831 8.277345 5.604891 3.728421 4.344175 0.000000 5.024141 6.257234 5.210481 2.176723 5.668951 5.033966 2.738456 4.341905 4.976874 5.573443 4.371847 5.624584 5.620662 5.704791 3.420305 2.182708 3.943549 2.177211 1.090842 3.451122 2.772947 4.287818 4.148798 3.523515 5.903160 5.467069 6.029298 6.410065 4.199567 3.548337 4.982481 6.659427 6.468855 5.618639 6.054575 6.622581 6.280098 2.533962 5.038024 0.000000 4.988442 5.047130 6.152044 4.894972 5.830428 6.001940 2.639798 5.645906 5.864650 6.947184 4.957517 7.264486 5.810224 6.613568 3.405592 3.930715 2.166675 2.190618 3.461670 1.097067 4.037653 4.808521 4.765537 5.694773 6.123361 6.862132 7.809857 7.160053 3.937336 5.001254 7.251736 8.342732 6.078428 5.542761 6.810150 6.950930 5.751386 5.024024 2.520713 4.356190 0.000000 6.549513 7.002591 7.419522 3.222070 7.301265 7.086136 1.022534 5.719644 5.562409 7.230580 4.238459 7.803137 4.775718 7.577311 4.704261 4.523268 3.934411 2.074906 3.377476 2.531031 2.066082 2.526762 5.202335 5.530836 6.057468 6.330253 7.841032 7.621211 3.531562 3.974767 7.615244 8.902514 5.338977 4.194297 5.631817 8.097837 7.414309 5.504675 4.644112 3.742673 2.294332 0.000000 8.636081 9.181581 9.367897 3.360055 9.330315 8.948305 2.581624 6.978448 6.459818 8.521412 4.942570 9.289956 4.903386 9.326373 6.761924 6.325172 6.114781 3.991920 4.990005 4.719288 2.217674 1.103836 6.739903 6.695990 7.013823 6.959843 8.911089 8.959788 4.623318 4.538911 9.031134 10.353219 5.592863 3.976555 5.510346 9.894363 9.491293 7.168188 6.841535 4.920527 4.437358 2.199146 0.000000 8.972696 9.742930 9.638808 2.827129 9.377987 8.749842 3.114122 6.216802 5.498956 7.706976 4.016302 8.625575 3.779735 8.941454 7.122287 6.453879 6.718148 4.419011 5.080778 5.412668 2.155304 1.105026 6.260098 5.880300 6.155633 5.757451 7.898027 8.204962 4.107124 3.483074 8.343144 9.619591 4.662157 2.899244 4.108065 9.556677 9.605389 7.143833 7.562712 4.745722 5.368744 3.179987 1.793863 0.000000 9.150152 9.940145 9.610946 2.689851 9.866640 9.321099 3.259977 7.300690 6.864094 8.797838 5.442413 9.490815 5.474551 9.729084 7.288736 6.530527 6.955536 4.569314 5.127283 5.655771 2.151377 1.102195 7.263414 6.775669 7.622446 7.145601 9.027552 9.413803 5.417517 4.720799 9.049551 10.516664 6.381281 4.649137 5.785499 10.447181 10.199050 7.165693 7.837858 4.685504 5.668195 3.406929 1.795423 1.776768 0.000000 C15H23N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:13,22,11,9,8,10,12,19,20,16,17,14,21,18,15,6,7,5,4,2,3,1/E:(8,9)(10,11)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,21.1/rA:45SO1O1O1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;;s8;s8;s9;s10;s11;s6s12;s1;s15;s15;s7;s16s18;s17s18;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s5;s16;s17;s19;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939440 0.1697451 0.1224311 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= 16653 NPrTT= 83151 LenC2= 14428 LenP2D= 43971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 45 MxSgA2= 45. 1 Closed 1 0 1 -1371.01994937887 -1370.06470065275 0.955248726115 -1369.72222124408 0.342479408675 -1371.14039573955 -1.418174495472 -1371.74100797203 -0.600612232477 -1371.67749425838 0.063513713651 -1371.78280840722 -0.105314148838 -1371.85373945904 -0.070931051825 -1371.85517250852 -0.001433049475 -1371.85654280173 -0.001370293220 -1371.85658649348 -0.000043691745 -1371.85660928489 -0.000022791410 -1371.85666059749 -0.000051312603 -1371.85665915762 0.000001439877 -1371.85666124200 -0.000002084386 -1371.85666143814 -0.000000196137 -1371.85666159494 -0.000000156800 -1371.85666161040 -0.000000015457 -1371.85666161082 -0.000000000424 -1371.85666161109 -0.000000000267 -1371.85666161122 -0.000000000132 -1371.85666161117 0.000000000048 -1371.85666161 22 1.366049085749e+03 -7.189954183828e+03 2.464386733370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133161. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.29D+02 9.84D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.60D+02 3.58D+00. 135 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 8.17D-01 1.34D-01. 135 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 5.74D-04 2.33D-03. 84 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.84D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.65D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.36D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.25D-15 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.769 4.525 216.030 -8.402 15.571 186.269 483.785 -18.797 379.351 -30.819 48.293 458.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5010.600S Mon Jan 8 12:42:57 2018 -88.30353 -18.77060 -18.76951 -18.76094 -14.07041 -14.06084 -14.04944 -10.03279 -9.98772 -9.96337 -9.94612 -9.94573 -9.94290 -9.94066 -9.92910 -9.92494 -9.90670 -9.90079 -9.89332 -9.89123 -9.88999 -9.88795 -7.89470 -5.91455 -5.91265 -5.91207 -0.98387 -0.97604 -0.93115 -0.89069 -0.88775 -0.81072 -0.76739 -0.73305 -0.72750 -0.71251 -0.69988 -0.68897 -0.65358 -0.63532 -0.60140 -0.59426 -0.57613 -0.55630 -0.54252 -0.52357 -0.51691 -0.51648 -0.49152 -0.48280 -0.45574 -0.44943 -0.43355 -0.42834 -0.42544 -0.42246 -0.40726 -0.40233 -0.39730 -0.39340 -0.39221 -0.38241 -0.37894 -0.37301 -0.36737 -0.36364 -0.35928 -0.34376 -0.33959 -0.33860 -0.33675 -0.32159 -0.30456 -0.29953 -0.29090 -0.28688 -0.27801 -0.27627 -0.26628 -0.25911 -0.25244 -0.24687 -0.24387 -0.23530 -0.22802 -0.22606 -0.20737 -0.09907 -0.08597 -0.06922 -0.05193 -0.04489 -0.01779 -0.00125 0.02228 0.02342 0.05901 0.06374 0.07462 0.08286 0.08622 0.09201 0.09723 0.10077 0.10511 0.10926 0.11919 0.12296 0.12979 0.13215 0.13863 0.14242 0.14549 0.14905 0.15110 0.15262 0.15569 0.16590 0.17209 0.17636 0.17820 0.18234 0.18400 0.19088 0.20293 0.20918 0.21466 0.21714 0.22811 0.23409 0.24075 0.24256 0.24740 0.25571 0.26122 0.27405 0.27961 0.28570 0.28854 0.29331 0.29827 0.30065 0.30742 0.31162 0.31309 0.32342 0.32645 0.33375 0.34049 0.34272 0.34974 0.35167 0.35675 0.36210 0.37060 0.37342 0.38145 0.38533 0.39708 0.40364 0.40973 0.41235 0.41978 0.42954 0.43899 0.44349 0.44709 0.45501 0.47072 0.47306 0.48494 0.49181 0.49772 0.50566 0.51005 0.52461 0.52887 0.53018 0.54634 0.57082 0.57409 0.58461 0.59992 0.60631 0.61607 0.62277 0.63534 0.64574 0.65051 0.67216 0.68765 0.70057 0.71384 0.73401 0.74146 0.74872 0.76325 0.77128 0.78486 0.80363 0.81553 0.82050 0.83461 0.84896 0.86942 0.88627 0.89695 0.91009 0.91731 0.92385 0.93705 0.94019 0.95867 0.96462 0.97540 0.99258 1.00586 1.02024 1.03053 1.03582 1.04150 1.04743 1.06356 1.07396 1.08004 1.08987 1.10671 1.12321 1.13953 1.14649 1.16414 1.17644 1.18662 1.20410 1.22248 1.23431 1.24820 1.30225 1.31701 1.34180 1.37077 1.41332 1.42377 1.45631 1.49544 1.50090 1.54383 1.70021 5.06958 5.07661 5.12225 7.38176 22.26316 22.38811 22.44621 22.51946 22.52124 22.54982 22.57980 22.59408 22.60072 22.62636 22.65201 22.67016 22.68696 22.69487 22.75065 31.36936 31.47727 31.48622 41.43006 41.44577 41.53411 191.62223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O N N N 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 1.005699 -0.548296 -0.492745 -0.249172 -0.487942 0.037519 -0.462440 -0.342905 -0.349336 -0.389487 -0.343525 -0.434851 -0.698771 -0.212110 -0.124027 -0.194126 -0.229543 0.514465 -0.333296 -0.429257 0.234297 -0.782191 0.199241 0.192019 0.182303 0.186597 0.208006 0.192638 0.183982 0.213119 0.225843 0.211946 0.210979 0.199919 0.216175 0.214853 0.293056 0.287208 0.290306 0.320023 0.233437 0.306248 0.216181 0.261147 0.266813 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 22 S O O O N N N C C C C C C C C C C C C C C C 1.005699 -0.548296 -0.492745 -0.249172 -0.194886 0.037519 -0.156193 0.048356 0.019565 0.011157 0.053575 0.002938 -0.071698 0.002743 -0.124027 0.093082 0.060763 0.514465 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