Gaussian 09 GINC-KIMIK2035 CBGUSER 000017368 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.4231999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15672.inp" -scrdir="/scratch/" chk=000017368.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017368 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 2 15 16 15 16 7 8 15 9 10 16 11 21 22 12 23 24 13 25 26 14 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 41 42 43 44 45 46 47 48 2.0625 1.7772 1.7772 1.6918 1.6918 1.4661 1.4651 1.4098 1.465 1.4663 1.4096 1.5239 1.0922 1.0971 1.524 1.0943 1.097 1.5241 1.0975 1.0934 1.5239 1.0968 1.0948 1.5221 1.0961 1.0965 1.5221 1.0962 1.0964 1.522 1.0967 1.0956 1.5221 1.0964 1.0959 1.0946 1.0945 1.0945 1.0946 1.0947 1.0944 1.0947 1.0947 1.0944 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 1 7 7 8 9 9 10 5 5 5 11 11 21 5 5 5 12 12 23 6 6 6 13 13 25 6 6 6 14 14 27 7 7 7 17 17 29 8 8 8 18 18 31 9 9 9 19 19 33 10 10 10 20 20 35 1 1 3 2 2 4 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 8 15 15 10 16 16 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 3 5 5 4 6 6 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 101.5199 101.5197 113.4808 124.2291 122.2834 113.4796 122.2993 124.2146 112.3847 111.0432 108.606 109.9242 109.6223 104.9812 112.3915 110.1022 108.7684 109.7591 110.086 105.5003 112.3862 108.51 111.1036 109.5649 110.2051 104.7694 112.3937 108.9493 109.4195 110.4791 109.5024 105.8839 112.7369 110.1271 109.8862 108.8275 108.8285 106.2132 112.735 110.1599 109.9549 108.8335 108.7754 106.1557 112.7336 109.6772 110.5822 108.6804 108.8398 106.0928 112.7374 109.8564 110.1787 108.7059 108.8587 106.285 118.1693 116.4014 125.417 118.1828 116.3948 125.4103 110.893 110.8931 110.3097 108.3376 108.1628 108.147 110.8952 110.8959 110.3009 108.3549 108.1617 108.1346 110.8562 110.9119 110.3223 108.3333 108.166 108.154 110.8837 110.8971 110.3058 108.3455 108.1577 108.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 2 2 1 1 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 10 10 10 16 16 16 9 9 9 16 16 16 9 9 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 2 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 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 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 3 5 4 6 11 21 22 11 21 22 12 23 24 12 23 24 1 3 1 3 13 25 26 13 25 26 14 27 28 14 27 28 2 4 2 4 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 89.997 -88.7865 90.006 61.1953 -120.0018 -90.0705 146.3333 31.3871 90.8528 -32.7434 -147.6896 -88.2527 149.0541 33.908 90.8443 -31.8489 -146.9951 0.3136 179.0074 -178.6847 0.0092 91.7411 -29.5793 -144.2481 -89.1542 149.5255 34.8567 89.9423 -32.8471 -148.1794 -89.1426 148.068 32.7357 2.2799 -179.0147 -178.7131 -0.0077 -179.1011 -57.3486 59.3177 -54.883 66.8695 -176.4642 60.0236 -178.2239 -61.5575 -179.1023 -57.3197 59.3368 -56.216 65.5666 -177.7769 59.4869 -178.7305 -62.074 -179.1003 -57.8594 58.8037 -58.3854 62.8556 179.5187 56.3915 177.6325 -65.7044 -179.1044 -57.7011 59.0654 -57.1802 64.2231 -179.0104 59.0644 -179.5323 -62.7657 -59.9678 60.4414 -179.773 177.5475 -62.0433 57.7423 62.2108 -177.38 -57.5944 -60.0027 60.4316 -179.8023 177.4676 -62.098 57.6681 62.2243 -177.3413 -57.5752 -60.5369 59.8549 179.6695 177.6569 -61.9514 57.8633 62.5358 -177.0724 -57.2578 -60.3633 60.0524 179.8466 177.5826 -62.0018 57.7924 62.21 -177.3744 -57.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 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 48 48 48 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= 18528 NPrTT= 87236 LenC2= 15650 LenP2D= 44783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.14D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00423 0.00446 0.00449 0.00470 0.00471 0.00474 0.00475 0.00507 0.00729 0.00822 0.00834 0.00889 0.01011 0.01020 0.01437 0.01747 0.02194 0.03125 0.03712 0.03733 0.03745 0.03758 0.04146 0.04241 0.04288 0.04431 0.04791 0.04929 0.04941 0.04948 0.05206 0.05335 0.05341 0.05436 0.05499 0.05522 0.05534 0.05541 0.05562 0.05594 0.05607 0.05612 0.05621 0.05911 0.08092 0.08163 0.08171 0.08194 0.09469 0.09482 0.09599 0.09691 0.11714 0.11906 0.12046 0.12071 0.12148 0.12755 0.12843 0.12866 0.13010 0.15361 0.15991 0.15997 0.16000 0.16000 0.16001 0.16001 0.16002 0.16004 0.16013 0.16031 0.16103 0.16631 0.21020 0.21786 0.21922 0.21961 0.22019 0.22060 0.22138 0.22406 0.24169 0.24491 0.24950 0.25204 0.25354 0.25512 0.27854 0.29283 0.29890 0.29982 0.29993 0.30129 0.30167 0.30170 0.30192 0.31976 0.33408 0.33929 0.34013 0.34028 0.34035 0.34064 0.34080 0.34086 0.34089 0.34113 0.34140 0.34171 0.34254 0.34270 0.34278 0.34280 0.34281 0.34287 0.34288 0.34292 0.34297 0.34304 0.34308 0.34311 0.34318 0.34363 0.34491 0.34604 0.35180 0.35745 0.36035 0.36417 0.36728 0.37071 0.39889 0.43018 0.44421 0.50420 0.57915 RFO step: Lambda=-1.21230660D-07. 1 2 0.00113749 0.00000042 0.00000020 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 4.19021 3.61524 3.61729 3.21115 3.20343 2.81475 2.81501 2.58441 2.81842 2.81549 2.58413 2.92469 2.09199 2.09073 2.92036 2.08695 2.09174 2.92139 2.09074 2.08846 2.92169 2.09251 2.08736 2.91665 2.08929 2.09322 2.91685 2.08872 2.09404 2.91662 2.09406 2.09273 2.91628 2.09338 2.08790 2.09140 2.08988 2.08662 2.09133 2.08962 2.08728 2.08930 2.09104 2.08710 2.08973 2.09157 2.08744 1.78208 1.76435 2.02253 2.16208 2.09811 2.02001 2.17371 2.08703 1.97321 1.91176 1.87194 1.92333 1.92179 1.85761 1.96278 1.88698 1.87484 1.91563 1.92693 1.89483 1.97893 1.86312 1.89277 1.91381 1.93375 1.87754 1.96409 1.87517 1.88371 1.92884 1.91227 1.89800 1.94365 1.90331 1.90577 1.92173 1.91990 1.86779 1.94372 1.89138 1.91209 1.92257 1.92052 1.87195 1.94332 1.91351 1.90590 1.92125 1.91600 1.86204 1.94200 1.91389 1.88964 1.92108 1.92438 1.87125 2.15088 1.93788 2.19417 2.12532 1.94469 2.21110 1.94711 1.93941 1.93255 1.88374 1.88079 1.87752 1.94575 1.93699 1.93562 1.88282 1.88034 1.87967 1.93879 1.94226 1.93655 1.88178 1.88118 1.88071 1.93743 1.94699 1.93444 1.88286 1.87930 1.88012 1.43415 -0.02556 3.13891 0.64815 -2.55835 -1.56417 2.56681 0.55757 1.54434 -0.60787 -2.61711 -1.64674 2.51867 0.47690 1.52663 -0.59114 -2.63291 0.00296 -3.11506 3.11011 -0.00791 1.61940 -0.48983 -2.50822 -1.59767 2.57629 0.55790 1.52318 -0.60389 -2.64786 -1.54693 2.60918 0.56522 0.25315 -2.95726 -2.96663 0.10615 3.13281 -1.02614 1.00921 -1.00457 1.11966 -3.12817 1.03940 -3.11955 -1.08419 3.12630 -1.03953 0.99760 -1.05556 1.06180 3.09893 1.03258 -3.13325 -1.09612 -3.07365 -0.94332 1.09097 -0.99327 1.13706 -3.11184 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0.00009 0.00000 -0.00013 -0.00007 -0.00015 -0.00020 -0.00013 -0.00022 -0.00015 -0.00015 -0.00016 -0.00025 -0.00024 -0.00026 -0.00034 -0.00033 -0.00035 0.00016 0.00005 0.00011 0.00002 -0.00009 -0.00003 -0.00001 -0.00012 -0.00006 0.00028 0.00026 0.00027 0.00031 0.00029 0.00030 0.00036 0.00034 0.00035 -0.00009 -0.00010 -0.00010 -0.00016 -0.00017 -0.00016 -0.00008 -0.00010 -0.00009 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00025 0.00005 -0.00007 -0.00005 -0.00010 -0.00001 -0.00003 -0.00001 -0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00011 0.00002 -0.00014 0.00012 0.00002 0.00014 -0.00014 0.00002 0.00000 -0.00008 0.00012 -0.00010 0.00003 0.00007 0.00002 -0.00008 0.00008 -0.00003 -0.00006 0.00006 -0.00012 0.00010 -0.00011 0.00012 -0.00006 0.00000 -0.00006 0.00009 -0.00002 0.00002 -0.00003 -0.00009 0.00014 -0.00006 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00010 0.00000 -0.00003 0.00000 -0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00027 0.00027 -0.00007 0.00023 -0.00014 -0.00004 -0.00003 0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00019 0.00012 0.00047 -0.00004 0.00027 0.00012 -0.00005 -0.00005 0.00033 0.00016 0.00016 0.00047 0.00032 0.00042 0.00028 0.00012 0.00023 -0.00015 0.00021 0.00007 0.00043 -0.00013 0.00005 0.00014 0.00011 0.00030 0.00039 0.00005 0.00011 0.00014 -0.00019 -0.00013 -0.00011 -0.00086 -0.00053 -0.00060 -0.00027 0.00000 0.00003 0.00006 0.00011 0.00014 0.00017 0.00016 0.00019 0.00022 0.00007 0.00003 0.00006 0.00019 0.00015 0.00018 0.00015 0.00011 0.00013 0.00006 0.00013 0.00005 -0.00013 -0.00007 -0.00014 -0.00021 -0.00014 -0.00022 -0.00015 -0.00014 -0.00015 -0.00023 -0.00022 -0.00024 -0.00027 -0.00026 -0.00028 0.00016 0.00007 0.00012 0.00005 -0.00004 0.00001 0.00005 -0.00004 0.00001 0.00028 0.00027 0.00028 0.00030 0.00028 0.00029 0.00033 0.00031 0.00032 -0.00008 -0.00009 -0.00009 -0.00015 -0.00016 -0.00016 -0.00007 -0.00008 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 4.19018 3.61549 3.61734 3.21109 3.20338 2.81466 2.81500 2.58438 2.81841 2.81541 2.58411 2.92467 2.09199 2.09075 2.92038 2.08695 2.09175 2.92144 2.09071 2.08845 2.92167 2.09252 2.08738 2.91664 2.08924 2.09324 2.91686 2.08872 2.09404 2.91660 2.09408 2.09273 2.91629 2.09338 2.08790 2.09138 2.08987 2.08663 2.09134 2.08962 2.08726 2.08931 2.09103 2.08710 2.08973 2.09157 2.08743 1.78198 1.76446 2.02255 2.16194 2.09823 2.02003 2.17385 2.08689 1.97323 1.91177 1.87186 1.92346 1.92168 1.85765 1.96285 1.88700 1.87476 1.91571 1.92690 1.89476 1.97899 1.86299 1.89287 1.91370 1.93387 1.87747 1.96409 1.87511 1.88380 1.92882 1.91228 1.89797 1.94356 1.90345 1.90571 1.92173 1.91994 1.86778 1.94371 1.89139 1.91213 1.92254 1.92051 1.87195 1.94342 1.91351 1.90587 1.92125 1.91597 1.86199 1.94201 1.91387 1.88964 1.92109 1.92438 1.87125 2.15088 1.93761 2.19444 2.12526 1.94491 2.21096 1.94707 1.93938 1.93263 1.88370 1.88080 1.87754 1.94575 1.93698 1.93562 1.88282 1.88034 1.87968 1.93881 1.94225 1.93656 1.88176 1.88117 1.88070 1.93746 1.94699 1.93440 1.88287 1.87930 1.88013 1.43434 -0.02544 3.13937 0.64811 -2.55808 -1.56405 2.56675 0.55751 1.54467 -0.60771 -2.61695 -1.64627 2.51899 0.47732 1.52691 -0.59102 -2.63268 0.00281 -3.11485 3.11018 -0.00749 1.61927 -0.48977 -2.50808 -1.59755 2.57659 0.55828 1.52323 -0.60378 -2.64772 -1.54713 2.60905 0.56511 0.25229 -2.95779 -2.96722 0.10589 3.13281 -1.02612 1.00927 -1.00446 1.11980 -3.12800 1.03957 -3.11936 -1.08397 3.12637 -1.03950 0.99765 -1.05537 1.06195 3.09910 1.03272 -3.13314 -1.09599 -3.07359 -0.94320 1.09102 -0.99340 1.13699 -3.11198 1.07639 -3.07640 -1.04219 -3.12761 -0.99810 1.03818 -1.03135 1.09815 3.13444 1.05973 -3.09395 -1.05767 -1.03951 1.06347 -3.13420 3.13007 -1.05014 1.03538 1.07574 -3.10447 -1.01895 -1.04827 1.05104 3.13965 3.13586 -1.04801 1.04060 1.07558 -3.10829 -1.01968 -1.04033 1.05654 -3.13263 3.11695 -1.06937 1.02464 1.07235 -3.11397 -1.01995 -1.05450 1.04604 3.14104 3.10338 -1.07926 1.01573 1.04248 -3.14016 -1.04516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.004338 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307038e-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 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 2 15 16 15 16 7 8 15 9 10 16 11 21 22 12 23 24 13 25 26 14 27 28 17 29 30 18 31 32 19 33 34 20 35 36 37 38 39 40 41 42 43 44 45 46 47 48 2.2174 1.9131 1.9142 1.6993 1.6952 1.4895 1.4896 1.3676 1.4914 1.4899 1.3675 1.5477 1.107 1.1064 1.5454 1.1044 1.1069 1.5459 1.1064 1.1052 1.5461 1.1073 1.1046 1.5434 1.1056 1.1077 1.5435 1.1053 1.1081 1.5434 1.1081 1.1074 1.5432 1.1078 1.1049 1.1067 1.1059 1.1042 1.1067 1.1058 1.1045 1.1056 1.1065 1.1044 1.1058 1.1068 1.1046 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 2 1 7 7 8 9 9 10 5 5 5 11 11 21 5 5 5 12 12 23 6 6 6 13 13 25 6 6 6 14 14 27 7 7 7 17 17 29 8 8 8 18 18 31 9 9 9 19 19 33 10 10 10 20 20 35 1 1 3 2 2 4 11 11 11 37 37 38 12 12 12 40 40 41 13 13 13 43 43 44 14 14 14 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 16 8 15 15 10 16 16 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 17 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 20 35 36 35 36 36 3 5 5 4 6 6 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 102.1058 101.0898 115.8823 123.878 120.2126 115.7383 124.5443 119.5782 113.0566 109.5358 107.2543 110.1989 110.1103 106.4333 112.4591 108.1162 107.4203 109.7577 110.4051 108.5655 113.3844 106.7487 108.4476 109.6533 110.7957 107.5751 112.5339 107.4394 107.9286 110.5144 109.5648 108.7473 111.3632 109.0516 109.1926 110.1073 110.0025 107.0163 111.3671 108.3679 109.5546 110.1549 110.0375 107.2549 111.344 109.6361 109.2 110.0794 109.7788 106.6868 111.2683 109.6578 108.2686 110.0697 110.2589 107.2146 123.2365 111.0324 125.7167 121.7721 111.4223 126.6865 111.5609 111.1202 110.7271 107.9301 107.7613 107.5739 111.4832 110.9814 110.9027 107.8778 107.7356 107.6974 111.0842 111.2831 110.956 107.8182 107.7835 107.7568 111.0067 111.5544 110.8355 107.88 107.6761 107.7231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 2 2 1 1 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 10 10 10 16 16 16 9 9 9 16 16 16 9 9 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 2 15 15 16 16 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 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 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 3 5 4 6 11 21 22 11 21 22 12 23 24 12 23 24 1 3 1 3 13 25 26 13 25 26 14 27 28 14 27 28 2 4 2 4 17 29 30 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 82.1707 -1.4645 179.8462 37.136 -146.5826 -89.6203 147.0672 31.9462 88.4843 -34.8283 -149.9492 -94.3514 144.3092 27.3244 87.4696 -33.8698 -150.8546 0.1697 -178.48 178.1963 -0.4534 92.7848 -28.0649 -143.7104 -91.5397 147.6105 31.9651 87.2718 -34.6004 -151.711 -88.6328 149.495 32.3845 14.5043 -169.4383 -169.9752 6.0822 179.4967 -58.7937 57.8237 -57.5579 64.1517 -179.2309 59.5533 -178.7371 -62.1197 179.1235 -59.5607 57.1582 -60.4792 60.8366 177.5554 59.1623 -179.522 -62.8031 -176.107 -54.0483 62.5079 -56.9101 65.1486 -178.2952 61.6846 -176.2567 -59.7006 -179.19 -57.1791 59.4921 -59.0785 62.9324 179.6036 60.7338 -177.2553 -60.5841 -59.5685 60.9281 -179.5835 179.3371 -60.1663 59.3221 61.6329 -177.8705 -58.3821 -60.0778 60.2049 179.873 179.6543 -60.063 59.6051 61.6075 -178.1098 -58.4417 -59.6017 60.5404 -179.4814 178.5965 -61.2614 58.7168 61.4453 -178.4126 -58.4344 -60.4178 59.933 179.9685 177.8105 -61.8387 58.1968 59.7301 -179.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 324.4231999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.062503 0.000000 2.976482 3.886861 0.000000 3.511785 2.976688 4.653932 0.000000 2.715550 3.689057 2.759393 5.865089 0.000000 4.019796 2.715273 3.986561 2.759129 5.200695 0.000000 3.048503 3.868245 4.128968 6.385779 1.466128 5.944827 0.000000 4.111718 4.922057 3.175864 7.033113 1.465097 5.981466 2.451074 0.000000 4.420352 3.003886 4.079216 4.112822 4.840858 1.465025 5.565591 5.380458 0.000000 5.243127 4.124213 4.758669 3.218646 6.446293 1.466254 7.316717 7.103889 2.451102 0.000000 3.655766 4.952384 4.906482 7.153298 2.484666 7.161456 1.523915 3.273226 6.952932 8.495773 0.000000 4.878053 5.082128 3.788647 7.361870 2.483991 5.761431 3.254871 1.524007 4.828269 6.843378 4.415237 0.000000 5.353513 3.543901 5.504013 4.877240 5.778930 2.483904 6.208267 6.336537 1.524064 3.290093 7.653432 5.597624 0.000000 5.498949 4.905121 4.263283 3.808610 6.475194 2.484925 7.573528 6.958929 3.272124 1.523946 8.652566 6.813101 4.450353 0.000000 1.777203 2.979332 1.691808 4.622895 1.409811 4.213363 2.542134 2.518032 4.191802 5.368504 3.384645 3.359757 5.341563 5.316164 0.000000 2.979322 1.777195 3.857421 1.691811 4.792703 1.409596 5.355091 5.856404 2.517974 2.541886 6.400754 5.942956 3.344918 3.370063 3.708164 0.000000 4.645359 5.672598 6.336858 7.995276 3.840059 8.133403 2.536169 4.595931 7.905546 9.531599 1.522107 5.526093 8.382263 9.855065 4.731928 7.287458 0.000000 6.323881 6.566111 4.810448 8.717888 3.839183 6.956625 4.582548 2.536193 5.932421 7.883517 5.537093 1.522078 6.671474 7.694688 4.700736 7.297952 6.608361 0.000000 6.221109 4.553058 6.127628 6.312406 6.017031 3.839053 6.372668 6.294446 2.536184 4.594872 7.885992 5.251562 1.522035 5.549662 5.905052 4.701250 8.554502 6.107775 0.000000 6.956264 6.359634 5.609418 4.880383 7.953522 3.840291 9.085109 8.359201 4.582300 2.536205 10.142730 8.169154 5.560845 1.522111 6.786665 4.732199 11.362615 8.920577 6.606020 0.000000 2.628762 3.097319 4.387991 5.756988 2.119555 5.460360 1.092236 3.329985 5.174984 6.888896 2.156323 3.894413 5.663602 7.339134 2.725549 4.745934 2.745729 5.329729 5.958712 8.860427 0.000000 4.028596 4.487337 4.806426 7.200905 2.092762 6.430537 1.097129 2.502200 5.816047 7.812574 2.156140 2.912157 6.294584 8.121584 3.361018 6.009555 2.782549 4.105036 6.197372 9.625496 1.736723 0.000000 4.402073 5.404423 2.766830 7.120382 2.108603 6.130520 3.334269 1.094344 5.648497 7.093619 3.930208 2.155882 6.784348 6.715050 2.669402 6.066390 5.362995 2.754058 6.832582 8.031599 4.187694 3.553148 0.000000 4.766971 5.707175 4.147922 7.922484 2.093846 7.009317 2.517817 1.097017 6.397560 8.171933 2.942878 2.162030 7.259294 8.045329 3.344566 6.797125 4.136308 2.785421 7.126481 9.446752 3.563371 2.362347 1.744331 0.000000 5.174557 4.007211 4.182467 4.808311 5.286342 2.090851 6.189749 5.572269 1.097485 2.491175 7.577056 4.889427 2.155805 2.941513 4.654154 3.350791 8.632759 5.766235 2.768996 4.098732 5.953157 6.383899 5.691629 6.625364 0.000000 3.766309 2.603344 3.429184 4.360194 3.798412 2.120251 4.530482 4.325374 1.093439 3.323217 5.944029 3.809400 2.160906 3.889317 3.307973 2.699573 6.928401 5.015557 2.761985 5.309791 4.229050 4.754058 4.676600 5.322618 1.735491 0.000000 6.091217 4.760546 5.514617 4.194839 7.047729 2.096963 7.887630 7.587891 2.515740 1.096776 9.165908 7.114785 2.975772 2.166767 6.104819 3.365340 10.163931 8.054262 4.135435 2.773585 7.456903 8.258919 7.626537 8.657917 2.329620 3.554385 0.000000 5.544664 4.414585 5.454979 2.827372 7.123061 2.101398 7.899149 7.918576 3.325140 1.094785 8.996273 7.764427 3.929488 2.152891 5.969799 2.698038 9.961174 8.874877 5.348781 2.772259 7.373974 8.470335 7.922322 8.963253 3.536118 4.178899 1.748922 0.000000 3.168755 4.801866 4.633521 6.619327 2.727682 6.996117 2.161783 3.725540 7.010051 8.266629 1.096099 5.004626 7.824686 8.356588 3.183645 6.101454 2.143614 6.177802 8.252264 9.814330 2.539922 3.066584 4.159536 3.579964 7.653027 6.072142 9.038637 8.677152 0.000000 4.428829 5.804522 5.085799 7.934800 2.739075 7.798097 2.159014 3.042929 7.509405 9.077646 1.096481 4.297964 8.293109 9.089936 3.784758 7.149539 2.143911 5.172861 8.418878 10.551109 3.062670 2.499560 3.572862 2.416243 8.011557 6.461675 9.732864 9.652632 1.753524 0.000000 4.628829 4.570154 3.288073 6.657505 2.727590 4.827894 3.703241 2.162358 3.848013 5.832003 4.999879 1.096203 4.712674 5.803415 3.155283 5.181824 6.159874 2.143744 4.454388 7.138801 4.119262 3.550885 2.530573 3.071181 3.818206 2.893155 6.060499 6.791142 5.437450 5.038264 0.000000 5.016802 4.975214 4.532804 7.554278 2.739805 5.947716 3.016861 2.159906 4.924447 7.143966 4.283018 1.096401 5.419775 7.333513 3.773487 6.067717 5.144186 2.143143 4.933158 8.729568 3.522262 2.381409 3.064065 2.510851 5.141607 3.895149 7.354649 8.022980 5.026684 4.298238 1.752883 0.000000 6.146799 4.307862 6.220940 5.049287 6.782643 2.724312 7.258288 7.340230 2.156660 3.056437 8.680071 6.598784 1.096714 4.343476 6.227786 3.735145 9.413093 7.604963 2.142113 5.211016 6.687516 7.381860 7.713920 8.294258 2.504578 3.065028 2.459797 3.557936 8.791778 9.333235 5.660879 6.473384 0.000000 5.015936 3.028781 5.761214 4.606766 5.714110 2.744909 5.913793 6.467690 2.167259 3.767122 7.302937 5.870814 1.095566 5.046240 5.309931 3.150263 7.878010 7.084755 2.143315 6.220845 5.210786 6.037271 7.024216 7.317260 3.070182 2.543346 3.644359 4.188817 7.459086 8.052318 5.112073 5.558327 1.751901 0.000000 5.517100 5.007858 3.809231 4.512899 6.015678 2.726562 7.206983 6.295019 3.031967 2.158631 8.338255 6.035870 4.330445 1.096440 4.989077 3.747865 9.600202 6.786617 5.184169 2.142306 7.099563 7.661830 6.006271 7.388705 2.427273 3.496434 2.529114 3.061508 8.141337 8.675077 5.005447 6.627825 4.373682 5.066621 0.000000 4.928093 4.694024 3.756312 3.287367 6.129314 2.741638 7.241668 6.716872 3.743732 2.162286 8.173962 6.814193 5.038960 1.095862 4.850185 3.174349 9.405207 7.767607 6.202221 2.143842 7.031641 7.910600 6.406907 7.770599 3.615320 4.147396 3.074317 2.508544 7.760731 8.609296 5.893362 7.384432 5.073416 5.475447 1.754127 0.000000 5.368586 6.143477 6.843597 8.689647 4.164753 8.537308 2.799983 4.673187 8.130399 9.961377 2.168745 5.385056 8.489650 10.329118 5.259272 7.816892 1.094646 6.340092 8.470241 11.846824 3.088036 2.598546 5.550696 4.089215 8.823344 7.124107 10.500575 10.460210 3.062336 2.503928 6.123974 4.850603 9.551620 8.008864 9.996383 9.973702 0.000000 4.374912 5.195975 6.510942 7.493224 4.158088 7.804025 2.803605 5.149984 7.667756 9.220608 2.168640 5.972246 8.029301 9.683144 4.840209 6.860609 1.094506 7.194241 8.305092 11.188594 2.565780 3.155681 5.950262 4.877358 8.496899 6.770297 9.854231 9.557537 2.502553 3.062511 6.461730 5.515630 9.018944 7.407071 9.532328 9.242918 1.774844 0.000000 5.332007 6.562071 6.992294 8.675444 4.639896 9.025551 3.481259 5.322772 8.880159 10.392770 2.161273 6.386259 9.415428 10.645671 5.460145 8.114340 1.094462 7.375333 9.628504 12.134886 3.755213 3.778348 5.966565 4.757707 9.594114 7.907929 11.079048 10.785465 2.466056 2.465315 7.062216 6.087328 10.433936 8.906798 10.411863 10.119188 1.772852 1.772562 0.000000 6.814173 7.208679 5.533770 9.486590 4.164001 7.878991 4.664664 2.800271 6.880570 8.874967 5.400841 2.168724 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8.442236 11.156261 10.841313 6.288213 5.033426 3.114734 2.558645 11.518592 10.551443 9.369805 9.045213 6.135502 7.209560 7.221521 0.000000 6.657682 7.728531 4.490364 8.620704 4.205493 8.466063 5.255953 2.814805 8.251364 9.342285 6.099145 2.197164 9.470852 8.734085 4.791398 8.139858 7.332190 1.105779 9.618553 9.967664 6.048601 4.986650 2.608711 3.161361 8.332461 7.296664 10.054222 9.985560 6.575093 5.630469 2.541108 3.110742 10.393804 9.565993 8.166100 8.132977 7.194170 7.960591 8.036989 1.788535 0.000000 7.105779 8.321002 5.391505 9.620161 4.708182 9.511714 5.484116 3.515567 9.212313 10.553888 6.588608 2.195233 10.263748 10.128838 5.420972 9.077396 7.596875 1.104539 10.315799 11.452579 6.108238 4.944089 3.809196 3.814259 9.428435 8.172676 11.248620 11.171475 7.233310 6.290008 2.536370 2.528620 11.264941 10.217062 9.584664 9.540202 7.268988 8.109904 8.441119 1.785915 1.784748 0.000000 6.183016 4.313320 5.059069 6.632798 7.449444 4.223956 8.538724 8.071692 2.811283 5.240172 9.344703 8.174760 2.198229 6.024718 6.146042 4.938673 10.572830 9.146538 1.105612 7.244902 8.261648 9.291475 7.685488 9.125306 3.118044 2.633233 4.960761 6.064524 8.782289 9.779946 7.214936 8.711598 3.111885 2.546711 5.518102 6.515549 11.231073 10.369843 11.231363 10.114378 8.846214 9.428044 0.000000 7.274018 5.287033 5.963494 6.892900 8.518375 4.193354 9.663101 9.066375 2.822188 4.721300 10.275312 9.337621 2.201434 5.432312 7.195214 5.290241 11.562471 10.197676 1.106528 6.370277 9.489141 10.485071 8.509146 10.072727 2.583845 3.203247 4.122112 5.620573 9.602706 10.613574 8.437663 9.997188 2.553881 3.111041 4.883477 6.181050 12.298089 11.429718 12.101453 11.129728 9.744322 10.563805 1.787594 0.000000 7.249864 5.138412 6.607149 7.165183 8.893876 4.722056 9.866123 9.647559 3.516043 5.465149 10.553566 9.848151 2.195725 6.515579 7.548514 5.552610 11.694404 10.877693 1.104444 7.509911 9.493762 10.694107 9.270506 10.667572 3.790301 3.832230 4.904116 6.141836 9.878869 11.059516 8.916963 10.341836 2.531653 2.524903 6.181038 7.177073 12.438058 11.395178 12.282776 11.821000 10.585807 11.185870 1.785516 1.785952 0.000000 7.619168 6.669809 7.202986 4.481108 8.594766 4.205934 9.315994 9.144574 5.229370 2.815204 8.795598 10.377467 6.136540 2.197259 7.710613 4.782498 9.892097 11.140751 7.300445 1.105838 9.539213 10.324915 8.422349 9.547519 4.909126 5.978158 3.162716 2.607793 7.809643 8.781214 10.151513 11.117728 5.705308 6.687413 3.110710 2.540480 10.866734 10.077418 9.754798 11.522673 10.602425 12.058539 7.900017 7.091250 8.051573 0.000000 8.187312 6.911224 7.235817 5.462955 9.107388 4.204497 10.038809 9.550148 4.745105 2.820085 9.756923 10.606479 5.542396 2.204906 8.093673 5.205307 10.987563 11.291078 6.421797 1.106813 10.249305 11.017779 8.732290 10.100357 4.110030 5.583094 2.614099 3.172184 8.827491 9.739848 10.229063 11.429517 5.059920 6.334305 2.561285 3.115813 11.914976 11.163286 10.988379 11.803416 10.651761 12.115761 7.092759 5.982224 7.162363 1.788709 0.000000 8.010273 7.185108 6.889853 5.364846 8.473581 4.708725 9.387091 8.740605 5.409777 3.514452 8.959155 9.905205 6.545298 2.194177 7.665625 5.423023 10.209616 10.450875 7.456625 1.104626 9.771606 10.302419 7.866746 9.146595 4.812451 5.993973 3.813688 3.806911 8.099628 8.764492 9.687026 10.768648 6.294144 7.258787 2.526136 2.538252 11.082713 10.545986 10.129969 10.836157 9.772539 11.351492 7.929880 7.060033 8.336108 1.784624 1.785945 0.000000 0.2947291 0.1252180 0.1141660 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= 276 276 276 276 276 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 87236 LenC2= 15094 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.47D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2250.30942916449 -2250.42012758402 -0.110698419522 -2250.49487545426 -0.074747870242 -2249.19491842249 1.299957031772 -2250.66736743225 -1.472449009765 -2250.73003949986 -0.062672067612 -2250.76034475232 -0.030305252451 -2250.77072128264 -0.010376530320 -2250.77148306281 -0.000761780178 -2250.77158944953 -0.000106386713 -2250.77162573104 -0.000036281515 -2250.77162784259 -0.000002111544 -2250.77187304882 -0.000245206237 -2250.77187357540 -0.000000526581 -2250.77187300592 0.000000569484 -2250.77187377391 -0.000000767992 -2250.77187387075 -0.000000096834 -2250.77187387350 -0.000000002754 -2250.77187387397 -0.000000000469 -2250.77187387384 0.000000000126 -2250.77187387397 -0.000000000123 -2250.77187387 21 2.244234173210e+03 -9.947801364012e+03 3.135677413817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21034442e+00 -2.43039324e+00 8.92041736e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036982080 0.060707463 -0.029396141 0.003569819 -0.029118935 0.067551488 0.001600603 -0.009159954 -0.010456605 0.010548134 0.003851666 -0.005403006 0.023383207 0.013473721 -0.008217681 -0.021882945 0.019717719 0.005390188 -0.000884127 0.004368455 0.008336596 0.000964513 -0.002707184 -0.011280218 -0.005850484 -0.008297217 -0.000397698 0.006384990 0.013296269 0.000970421 -0.004074692 0.004292192 -0.005235112 0.005273957 -0.003594632 0.006154139 0.003193666 -0.000254362 0.006245225 -0.004632196 -0.000804277 -0.008653195 -0.028763778 -0.042081814 -0.001012883 0.050065795 -0.018328242 -0.019255987 -0.000978913 -0.000051990 0.002390943 -0.001404388 -0.001398987 -0.001744800 -0.001011416 -0.002136376 0.000147170 0.002956049 -0.000164353 0.001035622 0.005238902 0.005267307 0.002365840 -0.002379307 -0.006887147 0.000554140 0.006253785 0.001756203 -0.006188516 -0.006713052 0.001218909 0.002942439 0.004693662 -0.003133436 -0.003650980 -0.006937333 0.003408585 -0.000046616 0.000424492 -0.006635773 0.003746896 0.001240956 0.008717944 0.000469433 0.005414286 0.003833842 -0.003440363 -0.002963421 -0.004627931 -0.005931663 0.006791394 0.003384351 -0.001516469 -0.002357690 0.002036171 0.007842799 0.007876699 0.001571432 0.000197600 -0.003142127 0.007475436 0.001741026 -0.005728631 -0.005757127 -0.000284639 -0.004488435 0.005395398 0.000545929 -0.004238567 -0.004441338 0.005100536 0.002745558 0.004105875 0.005335464 -0.004995256 0.003793228 -0.000946111 -0.007572434 -0.002267850 -0.000745095 0.001434481 -0.001659396 -0.006745615 0.001714404 -0.005828027 0.002421297 -0.007477423 -0.001407062 -0.000256992 0.001691469 -0.006922695 -0.003150213 0.000592926 -0.002359484 0.006071333 0.005102003 0.005319650 0.000322925 0.005552872 -0.005900122 0.002310836 0.000750074 -0.001066104 -0.006233686 0.067551488 0.012273702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2250.81496911809 -2250.81499579898 -0.000026680886 -2250.81499462797 0.000001171008 -2250.81499603954 -0.000001411567 -2250.81499611224 -0.000000072706 -2250.81499613495 -0.000000022705 -2250.81499613821 -0.000000003267 -2250.81499613840 -0.000000000186 -2250.81499613836 0.000000000042 -2250.81499614 9 2.242956152803e+03 -9.794982508997e+03 3.060444002253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 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 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-0.00787 -0.00311 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74119 1.22712 0.98053 1.00586 1.10116 0.90528 1.78970 1.79942 1.80184 0.21278 0.21108 0.21053 0.57099 0.70507 0.73920 0.55648 0.67665 0.71817 0.74118 1.22713 0.98052 1.00564 1.10114 0.90174 1.78549 1.80815 1.79751 0.21308 0.20962 0.21171 0.52242 0.82007 0.67588 0.40033 0.84380 0.67330 0.74103 1.22738 0.97735 1.00937 1.06397 0.86950 1.79961 1.79469 1.80178 0.21129 0.21258 0.21145 0.70649 0.63731 0.72687 0.64568 0.53438 0.79969 0.74104 1.22737 0.97744 1.00933 1.06664 0.86891 1.80379 1.79148 1.80074 0.21092 0.21302 0.21152 0.75599 0.59738 0.71553 0.81752 0.41096 0.72753 1.15923 0.83108 0.82829 0.65978 0.98208 1.02256 1.05765 0.01171 0.17863 0.22362 1.15926 0.83105 0.83114 0.65936 1.00093 0.98173 1.07258 0.06501 0.05550 0.28613 1.17435 0.81419 0.73523 0.65216 0.86781 0.82791 0.93223 0.15374 0.06177 0.18236 1.17436 0.81418 0.73768 0.63747 0.93722 0.85401 0.83301 0.18855 0.07992 0.11684 1.17434 0.81417 0.73468 0.65218 0.96783 0.76252 0.90055 0.21800 0.05582 0.10950 1.17437 0.81418 0.73797 0.63783 0.82973 0.94852 0.84487 0.12272 0.21393 0.05902 1.17429 0.81430 0.72643 0.60165 0.91886 0.84665 0.89235 0.16682 0.04893 0.13727 1.17430 0.81430 0.72726 0.59699 0.90992 0.86007 0.88670 0.15333 0.07229 0.13574 1.17431 0.81428 0.72709 0.60280 0.90848 0.87939 0.86641 0.15237 0.10725 0.10112 1.17429 0.81430 0.72728 0.59686 0.90819 0.91372 0.83597 0.14844 0.16449 0.04385 1.17468 0.81412 0.77533 0.64602 0.84878 0.84104 0.78978 0.15266 0.19309 0.23779 1.17468 0.81412 0.77431 0.65038 0.81112 0.87278 0.79429 0.20098 0.18647 0.22394 1.17425 0.81440 0.72422 0.68624 0.89361 0.89138 0.91973 0.17604 0.17212 0.22397 1.17425 0.81440 0.72443 0.68484 0.91411 0.89902 0.89041 0.21499 0.18799 0.17374 1.17425 0.81440 0.72437 0.68536 0.92150 0.86596 0.91715 0.22560 0.13166 0.21723 1.17425 0.81440 0.72431 0.68516 0.88678 0.91467 0.90176 0.16773 0.21638 0.19450 0.51103 0.24580 0.51447 0.25935 0.50725 0.23902 0.51555 0.27594 0.51526 0.26904 0.50470 0.21254 0.51534 0.27635 0.50756 0.24110 0.50977 0.24137 0.51345 0.28784 0.51029 0.24881 0.51371 0.29343 0.51324 0.28621 0.51249 0.26445 0.51385 0.29126 0.50978 0.24506 0.51051 0.28513 0.50981 0.27025 0.50990 0.26149 0.51066 0.28410 0.50991 0.26923 0.51029 0.26539 0.50962 0.26610 0.51034 0.28230 0.51027 0.26620 0.51003 0.26945 0.51074 0.28511 0.51033 0.26592 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 46 47 48 S S S S N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.046957 0.081290 0.029572 0.052897 0.045362 0.057299 -0.401751 -0.373231 -0.389614 -0.383142 -0.327538 -0.330893 -0.333510 -0.327405 -0.473286 -0.503066 -0.675951 -0.678179 -0.677483 -0.679944 0.243172 0.226181 0.253727 0.208507 0.215703 0.282756 0.208309 0.251339 0.248855 0.198710 0.240901 0.192858 0.200548 0.223065 0.194892 0.245161 0.204360 0.219948 0.228606 0.205235 0.220861 0.224319 0.224284 0.207356 0.223537 0.220524 0.204157 0.223746 0.00000 -4.41236758e-01 -7.72984072e-01 -6.20503103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1215 -1.9647 -1.5772 2.7578 -115.9745 -160.5550 -155.3293 -6.3072 4.8160 -2.5096 27.9784 -16.6021 -11.3763 -6.3072 4.8160 -2.5096 14.8676 108.9401 -221.9503 -0.4799 19.7718 -69.5059 21.8084 32.7212 -78.7292 -13.4513 -8770.9732 -3155.1757 -2356.3256 -194.7606 -365.9622 -190.8241 103.7202 -409.9324 101.1895 -2020.3254 -1917.3264 -920.1874 23.3747 -137.3518 -90.3255 0 -2250.8149961 4.11E-9 1.468E-5 20.80126,-12.343227,-8.458033,-4.6892203,3.5806011,-1.8658102 C01 [X(C14H28N2S4)] -0.4412368 -0.7729841 -0.6205031 @ -0.000024006 0.000042727 0.000024898 -0.000042560 0.000017248 -0.000023707 0.000023599 0.000008438 0.000005936 0.000019651 -0.000022943 0.000010096 0.000006676 0.000054817 0.000003706 0.000008767 -0.000002170 -0.000036586 0.000038786 -0.000007807 0.000021814 -0.000009476 -0.000003978 -0.000001294 -0.000015473 0.000005409 0.000010265 -0.000043516 0.000007735 0.000011222 0.000025359 -0.000005394 0.000002313 -0.000014380 0.000005188 0.000006688 0.000024144 -0.000033003 -0.000001886 -0.000002694 -0.000007873 -0.000008413 -0.000036165 -0.000074194 -0.000033014 0.000037133 -0.000001158 0.000011911 -0.000000321 0.000005590 -0.000002380 -0.000002280 -0.000005192 -0.000003108 -0.000002055 0.000009728 0.000007124 0.000005479 0.000007334 -0.000000036 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-0.000000688 0.000001889 -0.000000067 0.000000301 0.000006435 324.4231999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000017368 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H28N2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.4231999999998 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2484.inp" -scrdir="/scratch/" chk=000017368-Freq.chk nprocshared=8 mem=21GB #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 000017368 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 32 32 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000146 0.000040 0.081605 0.024589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2240.7673299386 288 640 288 95 95 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 48 48 48 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 0 0 0 324.4231999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.217361 0.000000 3.179794 3.392988 0.000000 3.502267 3.155138 4.731004 0.000000 2.721830 4.482834 2.733351 5.225797 0.000000 4.364145 2.728763 4.124401 2.741062 5.949693 0.000000 2.936294 5.079149 4.125432 5.551676 1.489504 6.805291 0.000000 4.159577 5.691099 3.110597 6.323645 1.489636 6.812748 2.524831 0.000000 4.852458 2.987877 3.953724 4.128824 6.243325 1.491442 7.280262 6.972650 0.000000 5.606203 4.153667 5.257237 3.119482 7.023601 1.489895 7.853679 7.780363 2.524702 0.000000 3.496480 5.578435 4.899887 5.150676 2.533695 6.920331 1.547680 3.367307 7.673342 7.741384 0.000000 4.953850 6.345860 3.666248 7.543506 2.523120 7.699485 3.402947 1.545388 7.596350 8.790619 4.584895 0.000000 5.589235 3.432220 5.152145 5.007292 7.335084 2.538609 8.264338 8.178556 1.545933 3.401953 8.742089 8.669067 0.000000 6.069323 5.024776 5.153576 3.645341 6.908236 2.525022 7.842259 7.410722 3.333908 1.546090 7.626534 8.499432 4.547052 0.000000 1.913106 3.218061 1.699269 4.352231 1.367612 4.689660 2.521907 2.477843 4.906825 5.864829 3.376333 3.309135 5.968228 5.904865 0.000000 3.195874 1.914186 3.809795 1.695182 5.062598 1.367462 5.712701 6.120672 2.531266 2.470036 5.760298 7.097803 3.415389 3.312984 3.871819 0.000000 4.469533 6.600275 6.352513 6.081160 3.890732 8.119753 2.552996 4.693636 8.946684 8.921273 1.543423 5.715476 9.901779 8.907341 4.743558 6.866335 0.000000 6.422332 7.717377 4.719343 8.740003 3.883825 8.787271 4.715924 2.551252 8.620748 9.765018 5.689145 1.543532 9.767841 9.280182 4.674102 8.313074 6.781674 0.000000 6.559283 4.504373 5.634991 6.444476 8.028894 3.892980 9.077417 8.715520 2.551248 4.691200 9.738496 8.969842 1.543407 5.609044 6.683440 4.793693 10.951189 9.958759 0.000000 7.499352 6.467798 6.647257 4.703322 8.301437 3.883968 9.176808 8.739820 4.666108 2.550078 8.802165 9.884706 5.677006 1.543226 7.374006 4.671002 10.018461 10.574774 6.689429 0.000000 2.463324 4.644057 4.378819 5.467235 2.132357 6.712921 1.107035 3.395831 7.164504 7.862400 2.191804 4.028878 7.971817 8.065852 2.703325 5.547136 2.784614 5.464020 8.797760 9.441294 0.000000 3.941640 6.055731 4.801185 6.652405 2.102443 7.829787 1.106366 2.569057 8.214489 8.892403 2.190167 3.094929 9.193816 8.819715 3.337488 6.778800 2.798863 4.264842 9.908714 10.151098 1.772725 0.000000 4.440663 5.637165 2.676518 6.083048 2.112276 6.326425 3.368802 1.104365 6.451276 7.178846 3.959982 2.182134 7.765253 6.654289 2.606739 5.810562 5.409188 2.798205 8.277089 7.939320 4.215278 3.601921 0.000000 4.773063 6.498517 4.115685 6.747868 2.105121 7.565123 2.550181 1.106903 7.868865 8.433383 3.037322 2.192323 9.112172 7.978750 3.314910 6.794686 4.217267 2.798596 9.729629 9.217779 3.596084 2.354276 1.795346 0.000000 5.734310 4.030655 4.336615 4.759630 6.801248 2.097497 7.944715 7.342561 1.106374 2.540169 8.291742 7.965421 2.182766 2.973756 5.522207 3.330492 9.638132 8.832642 2.768755 4.163975 7.949369 8.846984 6.678550 8.226816 0.000000 4.238146 2.597119 3.001460 4.313876 5.398298 2.118714 6.513891 6.080079 1.105165 3.370370 7.075515 6.587177 2.196467 3.926712 4.059072 2.685257 8.389266 7.624840 2.824056 5.379516 6.414554 7.382794 5.604469 7.035713 1.784341 0.000000 6.446522 4.745546 5.947177 4.133167 7.927646 2.105894 8.812089 8.657052 2.585057 1.107310 8.784985 9.568104 3.080615 2.194640 6.708048 3.305901 9.969428 10.517202 4.228418 2.798317 8.775638 9.838768 8.028330 9.370859 2.384599 3.620578 0.000000 5.697696 4.383586 5.895028 2.695835 7.317698 2.110235 7.963683 8.190783 3.396240 1.104582 7.686779 9.298227 4.063596 2.180430 6.227142 2.585052 8.731708 10.339327 5.480490 2.795964 7.921601 9.040478 7.673069 8.754270 3.593568 4.202689 1.797898 0.000000 2.973851 4.869595 4.618430 4.081544 2.774157 6.025534 2.175949 3.812758 6.909050 6.778287 1.105603 5.137521 7.970125 6.727439 3.173344 4.831258 2.185811 6.303504 9.071700 7.875818 2.544127 3.095437 4.176041 3.694552 7.542107 6.427237 7.835722 6.652143 0.000000 4.293631 6.249142 5.046816 5.592650 2.769763 7.275615 2.179319 3.118721 8.019052 7.978090 1.107683 4.454732 9.216012 7.645991 3.750240 6.230799 2.186025 5.309403 10.176325 8.744925 3.100006 2.532102 3.582273 2.518215 8.511422 7.419554 9.038331 7.977925 1.779353 0.000000 4.728224 5.802039 3.098344 7.376272 2.756364 7.182474 3.856105 2.164820 6.899938 8.349892 5.143669 1.105304 7.886171 8.158416 3.081965 6.693516 6.341203 2.186292 8.063350 9.596437 4.269999 3.758687 2.501480 3.090277 7.272390 5.843172 9.038595 8.937040 5.525574 5.154718 0.000000 5.037144 6.632266 4.396088 7.942765 2.757419 8.293923 3.176489 2.182314 8.233675 9.454891 4.494269 1.108117 9.203124 9.280447 3.698056 7.564634 5.381615 2.186895 9.530945 10.691468 3.659393 2.598883 3.095403 2.544912 8.710959 7.217384 10.251489 9.887698 5.191028 4.510748 1.782199 0.000000 6.316405 4.152049 6.050624 5.151026 8.170347 2.754462 9.043527 9.040767 2.183853 3.160769 9.380969 9.632283 1.108130 4.449237 6.814531 3.755316 10.500761 10.723130 2.187333 5.336990 8.753875 10.019719 8.590446 9.925989 2.550857 3.106123 2.565878 3.694487 8.528321 9.847346 8.893282 10.179594 0.000000 5.038602 2.829012 5.173032 4.811338 7.062918 2.811821 7.845832 8.055302 2.177690 3.899297 8.366447 8.521311 1.107423 5.160658 5.710048 3.256735 9.415605 9.739086 2.182945 6.357939 7.421379 8.777652 7.786638 8.975716 3.092944 2.524365 3.770329 4.347149 7.607987 8.956846 7.753732 8.932671 1.777379 0.000000 6.233444 5.151013 4.752063 4.369786 6.812734 2.761253 7.910494 7.157572 3.073688 2.184000 7.864778 8.114586 4.391504 1.107766 5.788897 3.710142 9.243188 8.793258 5.196194 2.186776 8.181669 8.822941 6.316474 7.807070 2.437607 3.536809 2.549610 3.094911 7.064300 7.830002 7.698195 8.969608 4.447799 5.139956 0.000000 5.476274 4.821389 4.723512 3.057763 6.135127 2.756268 6.992544 6.636245 3.772258 2.163816 6.658622 7.839652 5.106682 1.104871 5.260653 3.087561 7.930378 8.629176 6.237328 2.187026 7.289525 7.964277 5.913007 7.108736 3.621636 4.133266 3.090807 2.495905 5.764090 6.628197 7.618684 8.593504 5.150708 5.554954 1.781104 0.000000 5.214093 7.407701 6.856929 7.115482 4.209223 9.025215 2.820250 4.767246 9.757818 9.874197 2.205093 5.590090 10.723722 9.807200 5.265380 7.801419 1.106721 6.528151 11.688209 10.942625 3.139203 2.612371 5.606111 4.148020 10.432086 9.119712 10.915082 9.743881 3.115174 2.559131 6.335597 5.112416 11.383083 10.236395 10.068902 8.825672 0.000000 4.190503 6.280711 6.544989 5.982813 4.214185 8.038270 2.824045 5.250979 8.858236 8.916594 2.198928 6.156742 9.665111 9.092448 4.869703 6.723041 1.105916 7.367896 10.733799 10.242598 2.601392 3.174660 6.002440 4.954776 9.646848 8.324949 9.926548 8.673690 2.543257 3.111253 6.648742 5.734507 10.252412 9.071886 9.470963 8.179231 1.789267 0.000000 5.166723 7.176130 7.028698 6.167682 4.715437 8.434463 3.515812 5.444027 9.397137 9.077643 2.192650 6.592893 10.389158 8.999285 5.495125 7.186526 1.104193 7.565955 11.527298 9.978552 3.803695 3.810016 6.032449 4.877886 10.047515 8.938396 10.154119 8.788369 2.531069 2.524547 7.248541 6.345368 10.899314 9.939732 9.430219 7.979599 1.785956 1.783173 0.000000 6.883168 8.374686 5.469786 9.105972 4.204548 9.427705 4.776902 2.821820 9.398699 10.339408 5.553383 2.204185 10.598754 9.784849 5.210546 8.869892 6.511507 1.106686 10.887019 11.018457 5.635565 4.179866 3.173793 2.615351 9.616045 8.442237 11.156262 10.841314 6.288213 5.033426 3.114734 2.558645 11.518593 10.551443 9.369805 9.045213 6.135502 7.209560 7.221521 0.000000 6.657683 7.728531 4.490364 8.620705 4.205492 8.466063 5.255954 2.814805 8.251364 9.342285 6.099145 2.197165 9.470852 8.734086 4.791397 8.139858 7.332190 1.105779 9.618554 9.967664 6.048601 4.986650 2.608711 3.161361 8.332462 7.296665 10.054222 9.985561 6.575093 5.630469 2.541108 3.110741 10.393805 9.565993 8.166100 8.132977 7.194171 7.960591 8.036990 1.788536 0.000000 7.105780 8.321001 5.391505 9.620161 4.708181 9.511714 5.484116 3.515567 9.212313 10.553888 6.588608 2.195233 10.263748 10.128838 5.420971 9.077396 7.596875 1.104539 10.315799 11.452578 6.108238 4.944089 3.809197 3.814259 9.428435 8.172676 11.248620 11.171475 7.233310 6.290008 2.536370 2.528620 11.264941 10.217063 9.584664 9.540202 7.268988 8.109904 8.441119 1.785915 1.784748 0.000000 6.183016 4.313320 5.059069 6.632798 7.449444 4.223955 8.538724 8.071692 2.811283 5.240172 9.344703 8.174759 2.198229 6.024718 6.146042 4.938673 10.572830 9.146538 1.105612 7.244901 8.261648 9.291475 7.685488 9.125306 3.118043 2.633232 4.960761 6.064523 8.782289 9.779946 7.214936 8.711598 3.111885 2.546712 5.518103 6.515549 11.231074 10.369842 11.231364 10.114378 8.846214 9.428044 0.000000 7.274018 5.287033 5.963494 6.892901 8.518375 4.193353 9.663101 9.066375 2.822188 4.721300 10.275312 9.337621 2.201434 5.432312 7.195213 5.290241 11.562471 10.197676 1.106528 6.370276 9.489141 10.485071 8.509146 10.072727 2.583844 3.203247 4.122113 5.620573 9.602706 10.613574 8.437662 9.997188 2.553882 3.111041 4.883478 6.181049 12.298090 11.429718 12.101453 11.129728 9.744322 10.563805 1.787594 0.000000 7.249864 5.138412 6.607149 7.165183 8.893876 4.722056 9.866123 9.647559 3.516044 5.465149 10.553566 9.848151 2.195725 6.515579 7.548513 5.552610 11.694404 10.877693 1.104444 7.509910 9.493761 10.694107 9.270507 10.667572 3.790300 3.832230 4.904116 6.141836 9.878868 11.059516 8.916962 10.341836 2.531654 2.524903 6.181038 7.177073 12.438059 11.395177 12.282776 11.821001 10.585807 11.185870 1.785516 1.785953 0.000000 7.619167 6.669809 7.202986 4.481108 8.594766 4.205933 9.315993 9.144574 5.229369 2.815204 8.795598 10.377466 6.136540 2.197259 7.710613 4.782497 9.892096 11.140750 7.300444 1.105837 9.539213 10.324915 8.422348 9.547519 4.909126 5.978158 3.162715 2.607793 7.809643 8.781214 10.151512 11.117729 5.705307 6.687412 3.110709 2.540480 10.866734 10.077418 9.754798 11.522673 10.602425 12.058539 7.900016 7.091250 8.051572 0.000000 8.187312 6.911225 7.235817 5.462954 9.107388 4.204497 10.038808 9.550149 4.745104 2.820085 9.756923 10.606479 5.542396 2.204906 8.093672 5.205306 10.987563 11.291077 6.421797 1.106813 10.249304 11.017779 8.732290 10.100357 4.110030 5.583094 2.614098 3.172184 8.827490 9.739848 10.229063 11.429517 5.059920 6.334304 2.561285 3.115813 11.914977 11.163286 10.988379 11.803417 10.651761 12.115761 7.092759 5.982224 7.162362 1.788709 0.000000 8.010273 7.185107 6.889853 5.364845 8.473581 4.708724 9.387090 8.740605 5.409777 3.514451 8.959154 9.905204 6.545298 2.194177 7.665624 5.423022 10.209616 10.450874 7.456625 1.104626 9.771605 10.302419 7.866745 9.146595 4.812452 5.993973 3.813687 3.806911 8.099627 8.764492 9.687025 10.768648 6.294144 7.258786 2.526135 2.538252 11.082712 10.545985 10.129969 10.836157 9.772539 11.351492 7.929879 7.060033 8.336107 1.784623 1.785946 0.000000 C14H28N2S4 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 0 0 0 324.4231999999998 AuxInfo=1/0/N:17,18,19,20,11,12,13,14,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,17.1,18.1/rA:48SSS1S1NNCCCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;s5;s6;s6;s7;s8;s9;s10;s1s3s5;s2s4s6;s11;s12;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2947291 0.1252180 0.1141660 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= 18528 NPrTT= 87236 LenC2= 15094 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.47D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2250.38405402612 -2250.46479397607 -0.080739949949 -2250.29582991200 0.168964064062 -2250.58823035486 -0.292400442860 -2250.74788113607 -0.159650781210 -2250.78202398109 -0.034142845014 -2250.81087435388 -0.028850372788 -2250.81441374320 -0.003539389323 -2250.81481248173 -0.000398738532 -2250.81491981766 -0.000107335927 -2250.81493608072 -0.000016263059 -2250.81494052605 -0.000004445333 -2250.81492058776 0.000019938284 -2250.81492017474 0.000000413023 -2250.81492072072 -0.000000545974 -2250.81492096719 -0.000000246478 -2250.81492105108 -0.000000083891 -2250.81492105361 -0.000000002524 -2250.81492105401 -0.000000000407 -2250.81492105392 0.000000000094 -2250.81492105397 -0.000000000047 -2250.81492105 21 2.242956480889e+03 -9.794983299034e+03 3.060444567152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 2818572288 MDV= 1952333763 LenX= 1952333763 LenY= 1952250378 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049281. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 5.21D+02 9.83D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.61D+02 3.55D+00. 144 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.45D+00 2.57D-01. 144 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 6.91D-04 1.54D-03. 74 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 5.36D-08 1.78D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.99D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 8.77D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 657 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.785 20.888 240.511 3.891 4.387 199.129 524.069 110.741 491.499 21.111 22.634 364.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3535.900S 2017-04-22T19:04:11.000+02:00 -88.11501 -88.11176 -88.03687 -88.03094 -14.05571 -14.05176 -9.99514 -9.99072 -9.94850 -9.93879 -9.93572 -9.93447 -9.90419 -9.90306 -9.90070 -9.89496 -9.89207 -9.89019 -9.88980 -9.88590 -7.71409 -7.71091 -7.63891 -7.63299 -5.73856 -5.73556 -5.73255 -5.72956 -5.72285 -5.71928 -5.66248 -5.65645 -5.65476 -5.65032 -5.64928 -5.64404 -0.89601 -0.88995 -0.74481 -0.72886 -0.72486 -0.72102 -0.70180 -0.68250 -0.66603 -0.64457 -0.63266 -0.61435 -0.60904 -0.59775 -0.54839 -0.54658 -0.54481 -0.53925 -0.49187 -0.48230 -0.45716 -0.44426 -0.43361 -0.42815 -0.41173 -0.40668 -0.40293 -0.39858 -0.39217 -0.38002 -0.37498 -0.37014 -0.36101 -0.35149 -0.34997 -0.34680 -0.33727 -0.33632 -0.33171 -0.33129 -0.32762 -0.32195 -0.31541 -0.30991 -0.30820 -0.30550 -0.30475 -0.29812 -0.29558 -0.29217 -0.29057 -0.28837 -0.27586 -0.22396 -0.21244 -0.19322 -0.18766 -0.18022 -0.17065 -0.10123 -0.05379 -0.04913 -0.00928 -0.00435 0.06467 0.07316 0.07431 0.07978 0.08323 0.08674 0.08897 0.09302 0.09469 0.10007 0.10776 0.11471 0.12766 0.13232 0.13502 0.13980 0.14145 0.14405 0.14721 0.15220 0.16176 0.16675 0.16967 0.16998 0.17258 0.17396 0.17603 0.17866 0.18034 0.18495 0.18662 0.19058 0.19126 0.19450 0.20146 0.20515 0.20725 0.21127 0.21637 0.22164 0.23491 0.23991 0.24760 0.24869 0.25363 0.25980 0.26454 0.26720 0.27019 0.27171 0.27602 0.28887 0.29087 0.29525 0.29806 0.30710 0.31402 0.31431 0.32526 0.32952 0.33123 0.33823 0.35036 0.35715 0.36093 0.37379 0.37757 0.38379 0.38974 0.39870 0.40202 0.40627 0.41040 0.41603 0.42853 0.43120 0.43439 0.44878 0.46075 0.48403 0.49537 0.49653 0.50451 0.51081 0.53506 0.53691 0.53991 0.55191 0.58381 0.59550 0.60580 0.62523 0.63146 0.64647 0.65204 0.68554 0.69064 0.69861 0.71638 0.72828 0.73930 0.75925 0.77806 0.79587 0.80248 0.82226 0.83842 0.86023 0.86302 0.87563 0.87889 0.88451 0.91944 0.93606 0.95315 0.95665 0.96869 0.97712 0.98189 0.98406 1.01156 1.02873 1.03107 1.03572 1.04761 1.05355 1.05444 1.07008 1.07276 1.07787 1.08098 1.09552 1.11497 1.12212 1.12581 1.12689 1.13752 1.15485 1.16915 1.18493 1.18770 1.19341 1.20633 1.22315 1.24839 1.25337 1.31266 1.33219 1.42151 1.43306 1.48819 1.49051 5.09040 5.10772 5.12043 5.14101 5.14793 5.16339 5.16980 5.20363 5.21389 5.24233 5.27151 5.33683 7.34724 7.37638 7.43724 7.49862 22.40182 22.40905 22.48166 22.49023 22.51044 22.51514 22.58741 22.59599 22.60622 22.61298 22.64767 22.65369 22.65878 22.66709 31.47030 31.47439 191.57826 191.60638 191.67826 191.74016 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 46 47 48 S S S S N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.047010 0.081283 0.029600 0.052971 0.045429 0.057051 -0.401901 -0.373197 -0.389558 -0.383105 -0.327553 -0.330812 -0.333463 -0.327450 -0.473462 -0.502819 -0.675919 -0.678148 -0.677433 -0.679991 0.243220 0.226200 0.253715 0.208512 0.215671 0.282726 0.208316 0.251301 0.248862 0.198707 0.240890 0.192824 0.200538 0.223038 0.194921 0.245154 0.204359 0.219944 0.228604 0.205217 0.220849 0.224298 0.224273 0.207342 0.223521 0.220539 0.204169 0.223758 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 S S S S N N C C C C C C C C C C C C C C 0.047010 0.081283 0.029600 0.052971 0.045429 0.057051 0.067519 0.089030 0.108839 0.076512 0.120016 0.102901 0.090113 0.112625 -0.473462 -0.502819 -0.023012 -0.027784 -0.022297 -0.031525 0.00000 -5.50015064e-01 6.43011929e-01 6.78864206e-01 3.10784754e+02 2.08883679e+01 2.40510932e+02 3.89133847e+00 4.38650570e+00 1.99129069e+02 -9.0678 -7.4854 -4.8118 -0.0030 -0.0018 0.0015 10.0512 12.7390 20.8369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.6585 10.4181 20.7536 39.1847 43.4039 46.6956 54.8647 57.5732 66.4292 76.8942 91.0432 97.2619 100.8680 107.4409 108.6340 138.6108 160.8728 198.9747 211.8901 217.2427 226.7829 228.5803 239.7231 242.0779 269.7122 275.6968 277.7706 279.7554 280.8356 327.1318 334.6880 344.7027 357.3470 405.3397 406.9021 468.3380 490.9922 506.3191 553.8870 558.9354 609.0781 613.0203 741.7306 742.6456 745.0749 748.7558 823.9595 824.3642 864.7217 866.7638 871.9440 873.8130 886.6526 889.2281 901.1234 902.2160 960.9803 966.3243 1046.7464 1047.4854 1048.4921 1049.2095 1077.3552 1079.0801 1102.3430 1102.9745 1109.7746 1110.3886 1154.4712 1155.6179 1185.4457 1189.2898 1237.9173 1239.0996 1261.9395 1262.9425 1292.2867 1292.7111 1293.8608 1294.2399 1300.7022 1302.5346 1304.6883 1304.9101 1350.3640 1353.6078 1354.4596 1357.9100 1389.8019 1390.6882 1390.9745 1392.9708 1418.8246 1420.3048 1453.7005 1457.4284 1471.4073 1471.5170 1472.1379 1474.7308 1476.3475 1478.2966 1479.4594 1479.9096 1482.8444 1483.0317 1484.5431 1484.9439 1494.2740 1501.1456 2975.5342 2976.0692 2977.1542 2977.3152 2978.1121 2982.7058 2986.5776 2986.6026 2993.5426 2994.0800 2995.3809 2996.6224 3024.8787 3033.4624 3042.8589 3044.7130 3054.0370 3060.5201 3062.8881 3063.5036 3075.1727 3077.5796 3079.7021 3080.0140 3081.8413 3082.0094 3083.0568 3084.4164 4.6862 4.1728 4.6184 5.2650 3.3476 4.2257 3.8313 5.2337 4.1406 1.7933 2.0757 3.1814 2.2561 1.7833 2.0327 12.3845 6.6253 2.8590 1.1839 1.2865 1.4034 1.1703 2.9615 2.8530 4.9404 2.7225 3.3565 4.6913 3.6847 5.5284 4.6130 4.2216 3.8440 3.8213 3.7663 18.0565 5.0124 4.7775 4.9651 5.3354 5.2949 5.0092 1.0969 1.0956 1.0920 1.0870 3.1435 2.9993 1.3863 1.2706 1.4332 1.5348 1.6051 1.5402 2.1226 2.2224 3.4346 3.7602 3.0079 3.0136 2.9557 2.9151 2.1126 1.9877 2.1224 2.1271 2.2186 2.2141 1.9507 1.9601 2.5074 2.5322 1.4172 1.3996 1.3230 1.3627 1.1849 1.1839 1.1594 1.1500 1.2605 1.2815 1.2476 1.2515 1.4040 1.3429 1.3955 1.3725 1.2092 1.2074 1.2090 1.2069 1.8367 1.7553 1.1531 1.1796 1.0677 1.0632 1.0885 1.0659 1.0439 1.0437 1.0487 1.0492 1.1172 1.0840 1.0859 1.1073 1.2510 1.2409 1.0361 1.0361 1.0463 1.0370 1.0490 1.0605 1.0619 1.0602 1.0632 1.0609 1.0619 1.0599 1.1007 1.0995 1.0965 1.0964 1.1024 1.1035 1.1025 1.1021 1.1018 1.1023 1.0999 1.1013 1.1024 1.1012 1.0995 1.0990 0.0002 0.0003 0.0012 0.0048 0.0037 0.0054 0.0068 0.0102 0.0108 0.0062 0.0101 0.0177 0.0135 0.0121 0.0141 0.1402 0.1010 0.0667 0.0313 0.0358 0.0425 0.0360 0.1003 0.0985 0.2117 0.1219 0.1526 0.2163 0.1712 0.3486 0.3044 0.2955 0.2892 0.3699 0.3674 2.3335 0.7119 0.7216 0.8975 0.9821 1.1573 1.1091 0.3556 0.3560 0.3572 0.3591 1.2574 1.2009 0.6107 0.5624 0.6420 0.6904 0.7435 0.7176 1.0155 1.0659 1.8688 2.0687 1.9418 1.9482 1.9145 1.8908 1.4447 1.3637 1.5195 1.5246 1.6099 1.6084 1.5319 1.5423 2.0761 2.1102 1.2795 1.2661 1.2414 1.2806 1.1659 1.1657 1.1435 1.1350 1.2565 1.2810 1.2512 1.2556 1.5084 1.4498 1.5084 1.4910 1.3762 1.3758 1.3782 1.3798 2.1785 2.0862 1.4358 1.4762 1.3619 1.3564 1.3899 1.3658 1.3405 1.3438 1.3524 1.3539 1.4473 1.4047 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