Gaussian 09 GINC-KIMIK2123 CBGUSER 000049056 EM64L-G09RevD.01 12-May-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 270.24169999999987 0 1 AuxInfo=1/0/N:10,11,20,7,8,19,18,6,15,17,5,9,14,13,16,12,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2s3;s12;s13;s13;s1s14;s16;s15s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7125.inp" -scrdir="/scratch/" chk=000049056.chk nprocshared=8 mem=31GB #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 000049056 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 16 19 9 12 12 5 7 8 6 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 14 15 16 37 18 38 17 18 39 40 20 41 42 43 44 45 1.7822 1.8151 1.4209 1.362 1.2213 1.458 1.464 1.4641 1.5252 1.0981 1.0923 1.5227 1.0958 1.0982 1.5193 1.0975 1.095 1.5193 1.0973 1.0948 1.0964 1.0965 1.0954 1.0943 1.0959 1.0956 1.0942 1.0966 1.4847 1.3949 1.3949 1.3947 1.0879 1.3947 1.0868 1.3949 1.3949 1.087 1.086 1.5168 1.0942 1.0947 1.0957 1.0955 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 9 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 4 4 4 10 10 25 4 4 4 11 11 27 2 2 2 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 2 2 3 12 12 14 13 13 16 13 13 18 1 1 14 16 16 18 15 15 17 1 1 1 20 20 41 19 19 19 43 43 44 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 12 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 13 13 14 15 15 16 37 37 18 38 38 14 17 17 18 39 39 17 40 40 20 41 42 41 42 42 43 44 45 44 45 45 101.7293 116.0881 110.6201 110.6267 110.2733 110.3026 111.4792 113.3437 110.8278 104.8065 105.8215 111.5229 111.8907 110.3654 108.056 109.0703 105.7241 111.1857 111.8195 110.3566 109.36 106.8723 107.0417 111.1807 112.0169 110.4384 109.6242 105.6578 107.6699 108.8691 109.4437 109.3164 109.9949 110.0956 109.1054 111.7643 112.5613 109.4752 109.0229 107.2698 106.4781 112.1719 112.8739 109.234 109.3765 106.956 105.8685 125.9416 110.7973 123.261 120.0583 119.9486 119.9931 120.0027 120.5286 119.4641 120.0128 120.8966 119.0903 120.0301 119.9688 120.0011 119.9995 121.3218 118.677 119.9909 120.007 120.002 110.5667 110.438 107.8669 110.7738 109.6651 107.4313 109.4407 111.8027 112.5645 107.2701 106.7967 108.7103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 12 12 12 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 3 3 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 14 14 16 16 39 39 1 1 1 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 16 16 19 19 19 9 9 9 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 14 17 20 41 42 6 29 30 3 13 6 21 22 6 21 22 10 25 26 10 25 26 11 27 28 11 27 28 9 23 24 9 23 24 9 23 24 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 16 37 16 37 18 38 18 38 1 17 1 17 17 40 17 40 18 39 18 39 15 40 15 40 43 44 45 43 44 45 43 44 45 -120.018 60.0042 60.0029 -62.9601 179.9099 179.997 59.7412 -59.701 0.0072 -179.9388 -80.0007 43.5713 162.8415 157.5055 -78.9225 40.3477 177.2973 -60.1453 58.8843 -60.0029 62.5545 -178.4158 -57.3013 65.7372 -174.2563 -179.9973 -56.9588 63.0477 -179.1065 59.7267 -57.7051 56.9444 -64.2224 178.3458 -56.7763 -177.9431 64.6251 179.3589 -60.7263 59.5391 -57.2666 62.6482 -177.0864 57.2082 177.1229 -62.6116 -48.3121 74.7756 -167.0135 -172.2784 -49.1906 69.0203 72.1795 -164.7327 -46.5219 -42.7298 81.3791 -161.1365 -167.1318 -43.0228 74.4616 77.1077 -158.7834 -41.299 -30.0654 149.9404 149.987 -30.0072 179.9968 -0.7946 -0.009 179.1996 179.9972 -0.1988 0.003 179.807 -179.9688 0.009 0.8141 -179.208 0.003 179.8515 -179.8045 0.0439 179.9748 0.4706 -0.003 -179.5072 -0.003 -179.8515 179.5142 -0.3342 174.434 55.7309 -66.9774 -62.7985 178.4984 55.7901 55.6129 -63.0902 174.2015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 270 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= 15225 NPrTT= 75185 LenC2= 12060 LenP2D= 36589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.73D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00201 0.00428 0.00447 0.00452 0.00529 0.00629 0.00702 0.00743 0.00871 0.00954 0.01328 0.01814 0.01910 0.02102 0.02151 0.02157 0.02157 0.02162 0.02168 0.02179 0.02330 0.02390 0.03802 0.04395 0.04491 0.04733 0.04901 0.05048 0.05315 0.05399 0.05509 0.05563 0.05571 0.05613 0.05637 0.05679 0.05689 0.05720 0.05721 0.05741 0.05903 0.08174 0.09448 0.09547 0.09633 0.11060 0.11546 0.11877 0.12857 0.13001 0.13002 0.13580 0.13894 0.15319 0.15891 0.15956 0.15988 0.15997 0.15999 0.16000 0.16006 0.16021 0.16030 0.16066 0.16091 0.16186 0.19596 0.19828 0.20900 0.21774 0.22001 0.22129 0.22711 0.22806 0.23476 0.23678 0.23729 0.24791 0.24947 0.25014 0.25042 0.25708 0.26577 0.27218 0.28582 0.30035 0.30216 0.30551 0.30756 0.31599 0.33736 0.33879 0.33906 0.33979 0.34042 0.34062 0.34090 0.34132 0.34147 0.34164 0.34179 0.34194 0.34218 0.34241 0.34298 0.34309 0.34328 0.34378 0.34456 0.34524 0.34543 0.34916 0.35076 0.35162 0.35233 0.35336 0.37455 0.38054 0.40917 0.41390 0.42490 0.42806 0.46388 0.46468 0.46537 0.48015 0.51931 0.92634 RFO step: Lambda=-3.82991710D-08. 1 2 0.00139172 0.00000082 0.00000051 0.00000002 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 A80 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 3.48857 3.60758 2.81918 2.63916 2.37561 2.80702 2.81431 2.81307 2.92182 2.11885 2.09001 2.88905 2.08983 2.08697 2.91164 2.11736 2.08932 2.91145 2.11746 2.08800 2.09076 2.09056 2.08575 2.08865 2.09031 2.08579 2.08866 2.09033 2.82227 2.68281 2.67975 2.66731 2.06512 2.66547 2.06892 2.67777 2.67208 2.07052 2.06955 2.89728 2.08484 2.08614 2.09263 2.08584 2.08704 1.74722 2.02266 1.96145 1.96823 1.96540 1.95828 1.94640 1.89004 1.91526 1.89492 1.85518 1.94384 1.92685 1.89910 1.90243 1.92240 1.86774 1.97318 1.94117 1.88186 1.91683 1.89103 1.85491 1.97192 1.94463 1.87799 1.91731 1.89131 1.85579 1.86558 1.89187 1.89218 1.96356 1.96393 1.88443 1.92064 1.95605 1.92682 1.88333 1.89856 1.87675 1.92038 1.95617 1.92722 1.88302 1.89884 1.87651 2.14299 1.95742 2.18277 2.12691 2.05945 2.09681 2.09036 2.08937 2.10345 2.09079 2.07123 2.12115 2.08190 2.10480 2.09561 2.09476 2.08932 2.09893 2.09785 2.09543 2.08978 1.96990 1.87563 1.80823 1.95468 1.95594 1.89145 1.92566 1.93721 1.93711 1.89068 1.88456 1.88695 -2.03949 1.14689 1.21911 -0.94464 -2.94459 -3.14027 1.02232 -1.01906 0.00326 -3.13832 -1.39727 0.75947 2.79478 2.64155 -1.48489 0.55041 2.70801 -1.40917 0.61800 -1.32933 0.83668 2.86385 -1.31816 0.85021 2.87803 2.72271 -1.39211 0.63572 3.10197 0.98598 -1.05886 0.92789 -1.18810 3.05025 -1.09292 3.07427 1.02944 -3.13185 -1.05722 1.07612 -1.00167 1.07296 -3.07688 1.04258 3.11720 -1.03264 -1.01371 1.08200 -3.10959 3.09020 -1.09727 0.99432 1.07102 -3.11645 -1.02486 -1.01446 1.08077 -3.11078 3.08548 -1.10248 0.98916 1.06484 -3.12312 -1.03147 -0.00194 -3.13665 3.13968 0.00497 3.13528 -0.00968 -0.01334 3.12489 -3.13904 -0.00185 0.00931 -3.13668 -3.09550 0.00154 0.04948 -3.13665 0.00653 3.13127 -3.13053 -0.00579 3.11071 -0.01126 0.01425 -3.10772 -0.01832 3.14006 3.10354 -0.02126 3.13249 1.03649 -1.06241 -1.03110 -3.12711 1.05718 1.09894 -0.99706 -3.09596 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00100 0.00099 0.00003 -0.00013 -0.00031 -0.00027 -0.00029 -0.00013 -0.00009 -0.00011 0.00039 0.00026 0.00029 0.00026 0.00013 0.00017 0.00020 0.00016 0.00017 0.00042 0.00038 0.00039 -0.00036 -0.00040 -0.00035 -0.00040 -0.00043 -0.00039 -0.00046 -0.00049 -0.00045 0.00018 0.00023 0.00015 0.00016 0.00021 0.00013 0.00015 0.00020 0.00012 0.00045 0.00047 0.00049 0.00062 0.00064 0.00066 0.00055 0.00057 0.00059 0.00027 0.00028 0.00030 0.00031 0.00032 0.00034 0.00032 0.00033 0.00035 0.00054 0.00063 0.00038 0.00047 0.00013 -0.00007 0.00003 -0.00017 -0.00012 -0.00004 -0.00003 0.00005 -0.00006 -0.00002 0.00014 0.00018 0.00000 0.00007 -0.00008 -0.00001 0.00004 0.00006 0.00000 0.00002 0.00001 -0.00005 -0.00001 -0.00008 0.00004 0.00004 0.00003 0.00019 0.00020 0.00019 0.00008 0.00008 0.00007 -0.00011 -0.00018 -0.00017 -0.00009 0.00000 0.00012 0.00010 0.00011 -0.00005 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00005 -0.00002 0.00002 0.00002 0.00003 -0.00001 0.00006 -0.00002 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00008 -0.00025 0.00015 -0.00006 -0.00016 -0.00004 0.00001 0.00002 0.00017 0.00002 0.00000 -0.00011 0.00007 0.00011 -0.00002 -0.00005 0.00002 -0.00008 -0.00002 0.00003 0.00004 0.00001 0.00014 -0.00001 -0.00006 -0.00006 -0.00004 0.00002 0.00007 0.00006 0.00005 -0.00010 -0.00002 -0.00005 -0.00006 0.00005 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00007 -0.00006 0.00003 -0.00004 -0.00001 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00008 -0.00001 0.00008 -0.00007 0.00010 -0.00003 -0.00006 0.00003 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00011 0.00008 0.00003 -0.00006 -0.00011 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00000 0.00061 0.00060 0.00040 0.00034 0.00035 0.00139 0.00143 0.00143 -0.00013 -0.00031 -0.00035 -0.00047 -0.00047 -0.00018 -0.00031 -0.00030 0.00069 0.00069 0.00064 0.00063 0.00063 0.00058 0.00073 0.00075 0.00074 0.00099 0.00102 0.00100 -0.00102 -0.00109 -0.00100 -0.00087 -0.00093 -0.00085 -0.00100 -0.00106 -0.00097 0.00002 0.00008 -0.00008 -0.00005 0.00001 -0.00014 -0.00006 0.00000 -0.00016 0.00091 0.00095 0.00099 0.00097 0.00102 0.00105 0.00093 0.00097 0.00100 0.00074 0.00083 0.00083 0.00070 0.00078 0.00078 0.00072 0.00081 0.00081 0.00035 0.00039 0.00016 0.00020 0.00007 -0.00002 0.00003 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 -0.00005 -0.00004 0.00004 0.00005 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00006 0.00003 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00006 -0.00006 -0.00007 0.00008 0.00008 0.00007 -0.00010 -0.00010 -0.00011 3.48845 3.60740 2.81901 2.63906 2.37561 2.80714 2.81441 2.81318 2.92177 2.11887 2.08999 2.88908 2.08984 2.08697 2.91162 2.11739 2.08935 2.91140 2.11749 2.08800 2.09079 2.09057 2.08577 2.08864 2.09029 2.08580 2.08864 2.09034 2.82232 2.68276 2.67972 2.66733 2.06513 2.66550 2.06891 2.67784 2.67206 2.07053 2.06955 2.89732 2.08486 2.08615 2.09262 2.08585 2.08704 1.74723 2.02274 1.96120 1.96838 1.96534 1.95812 1.94636 1.89005 1.91527 1.89508 1.85520 1.94384 1.92674 1.89917 1.90254 1.92238 1.86769 1.97320 1.94109 1.88184 1.91686 1.89107 1.85492 1.97205 1.94462 1.87793 1.91725 1.89127 1.85581 1.86565 1.89193 1.89223 1.96346 1.96391 1.88438 1.92058 1.95610 1.92679 1.88337 1.89854 1.87677 1.92038 1.95625 1.92716 1.88305 1.89880 1.87650 2.14305 1.95738 2.18275 2.12690 2.05943 2.09683 2.09040 2.08942 2.10336 2.09078 2.07132 2.12108 2.08200 2.10477 2.09555 2.09479 2.08927 2.09895 2.09784 2.09542 2.08981 1.97001 1.87571 1.80826 1.95462 1.95584 1.89141 1.92561 1.93722 1.93712 1.89070 1.88458 1.88695 -2.03887 1.14749 1.21951 -0.94430 -2.94425 -3.13888 1.02375 -1.01763 0.00312 -3.13863 -1.39762 0.75900 2.79431 2.64137 -1.48520 0.55011 2.70870 -1.40848 0.61864 -1.32869 0.83731 2.86443 -1.31743 0.85096 2.87877 2.72370 -1.39109 0.63672 3.10094 0.98489 -1.05986 0.92702 -1.18904 3.04940 -1.09392 3.07321 1.02846 -3.13183 -1.05714 1.07604 -1.00172 1.07297 -3.07703 1.04251 3.11720 -1.03279 -1.01280 1.08295 -3.10860 3.09117 -1.09626 0.99537 1.07195 -3.11548 -1.02385 -1.01372 1.08159 -3.10995 3.08617 -1.10170 0.98994 1.06557 -3.12231 -1.03066 -0.00159 -3.13626 3.13984 0.00517 3.13535 -0.00970 -0.01331 3.12483 -3.13908 -0.00190 0.00931 -3.13669 -3.09556 0.00151 0.04952 -3.13660 0.00652 3.13130 -3.13053 -0.00576 3.11075 -0.01121 0.01428 -3.10768 -0.01833 3.14003 3.10352 -0.02131 3.13243 1.03643 -1.06248 -1.03102 -3.12702 1.05725 1.09884 -0.99716 -3.09607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.006948 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.746093e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 16 19 9 12 12 5 7 8 6 21 22 9 23 24 10 25 26 11 27 28 29 30 31 32 33 34 35 36 13 14 15 16 37 18 38 17 18 39 40 20 41 42 43 44 45 1.8461 1.9091 1.4918 1.3966 1.2571 1.4854 1.4893 1.4886 1.5462 1.1212 1.106 1.5288 1.1059 1.1044 1.5408 1.1205 1.1056 1.5407 1.1205 1.1049 1.1064 1.1063 1.1037 1.1053 1.1061 1.1038 1.1053 1.1062 1.4935 1.4197 1.4181 1.4115 1.0928 1.4105 1.0948 1.417 1.414 1.0957 1.0952 1.5332 1.1033 1.1039 1.1074 1.1038 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 9 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 4 4 4 10 10 25 4 4 4 11 11 27 2 2 2 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 2 2 3 12 12 14 13 13 16 13 13 18 1 1 14 16 16 18 15 15 17 1 1 1 20 20 41 19 19 19 43 43 44 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 12 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 13 13 14 15 15 16 37 37 18 38 38 14 17 17 18 39 39 17 40 40 20 41 42 41 42 42 43 44 45 44 45 45 100.1085 115.8897 112.3828 112.7715 112.609 112.2011 111.5204 108.2911 109.7361 108.5706 106.294 111.3737 110.4005 108.8105 109.0012 110.1455 107.0139 113.055 111.2208 107.8228 109.8263 108.3482 106.2786 112.9826 111.419 107.6009 109.8535 108.3643 106.3287 106.8898 108.3962 108.4137 112.5035 112.5249 107.9701 110.0446 112.0737 110.3986 107.907 108.7792 107.5297 110.0296 112.0805 110.4215 107.8893 108.7954 107.5161 122.7846 112.1519 125.0635 121.8629 117.9975 120.1384 119.769 119.712 120.5187 119.7936 118.6729 121.533 119.2842 120.5964 120.0696 120.021 119.7093 120.2601 120.198 120.0591 119.7358 112.867 107.4657 103.6037 111.9952 112.0672 108.3723 110.3322 110.994 110.9883 108.3279 107.9775 108.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 12 12 12 9 9 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 2 2 3 3 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 1 1 14 14 16 16 39 39 1 1 1 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 16 16 19 19 19 9 9 9 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 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-178.9415 -59.0991 -0.111 -179.7167 179.8903 0.2846 179.6385 -0.5545 -0.764 179.0429 -179.8536 -0.1059 0.5336 -179.7187 -177.3593 0.0885 2.8353 -179.7169 0.3741 179.4087 -179.3662 -0.3316 178.2304 -0.6454 0.8165 -178.0593 -1.0498 179.9124 177.8197 -1.218 179.4786 59.3866 -60.8718 -59.078 -179.17 60.5717 62.9648 -57.1273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 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11.710835 10.374623 10.499776 11.931123 5.109530 7.169086 4.790265 6.371109 2.543072 2.569162 0.000000 3.072673 5.921347 7.345987 8.823902 8.466753 7.063859 9.324687 9.937590 7.108278 9.459344 9.652117 6.218020 5.358989 4.203939 6.065211 3.847677 4.788723 5.816724 2.186676 1.103781 9.258307 8.674180 7.001206 6.314243 10.372802 8.778880 10.746218 10.460756 7.991675 7.355352 8.524305 10.159640 9.993986 9.008785 9.294165 10.642044 3.964452 7.037734 5.013301 6.661655 3.114585 2.540774 1.792574 0.000000 3.086046 5.233638 6.162918 8.930071 8.285966 6.846853 9.543097 10.044595 6.513666 9.955213 9.747695 5.166599 4.186171 3.336011 4.638002 2.968446 3.586352 4.374304 2.187080 1.104412 8.975984 8.386353 6.933284 6.217642 10.509737 8.942673 10.713448 10.725011 7.338510 6.618635 9.140655 10.691480 10.535572 9.270093 9.209468 10.743482 3.506845 5.541480 3.939471 5.151539 2.560836 3.116012 1.789116 1.787759 0.000000 0.4231549 0.1010834 0.0894565 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= 238 239 239 239 239 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75185 LenC2= 12073 LenP2D= 36318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1226.27500532807 -1226.33031069209 -0.055305364021 -1226.59618719299 -0.265876500900 -1225.25278302862 1.343404164373 -1226.58467884772 -1.331895819098 -1226.74055348012 -0.155874632399 -1226.74187103965 -0.001317559539 -1226.74230547626 -0.000434436610 -1226.74237634032 -0.000070864053 -1226.74251325354 -0.000136913228 -1226.74251102450 0.000002229042 -1226.74251390037 -0.000002875867 -1226.74251384281 0.000000057560 -1226.74251393668 -0.000000093869 -1226.74251394070 -0.000000004026 -1226.74251394090 -0.000000000198 -1226.74251394091 -0.000000000010 -1226.74251394087 0.000000000045 -1226.74251394 18 1.222944379183e+03 -6.099994260507e+03 2.038299771865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 4160749568 MDV= 3602363459 LenX= 3602363459 LenY= 3602296454 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.68431609e-02 -1.07911324e-01 9.49677073e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020633663 -0.027633348 -0.026415926 0.009758227 -0.019528122 -0.011057427 -0.015023577 0.044905261 0.022612700 -0.003491469 -0.000637680 0.003932835 0.020392432 -0.001923878 0.001056117 0.012609426 0.000675301 -0.005924550 0.003227847 -0.015012878 -0.006509313 0.000488202 -0.013161931 0.012594648 -0.032347330 0.002912206 0.005989265 -0.006401047 -0.003053849 -0.010636885 -0.008628781 0.001618041 0.013318828 0.033115815 -0.024864435 -0.016751526 -0.011223922 0.000059883 -0.000933442 -0.005845371 -0.013094826 0.000357800 0.003730154 0.016246135 0.000542700 0.003193965 0.002671040 0.003116116 0.012303614 0.003752763 -0.004670818 0.005713560 0.005685641 -0.001105418 0.013803709 0.002343013 0.015795111 0.006166492 -0.000648794 0.011687354 -0.002598168 0.013238518 -0.006434843 -0.006958015 -0.003178569 0.007185996 -0.000596727 -0.000364462 -0.007060394 -0.002308249 -0.004118582 0.003650217 -0.005943615 0.013851366 -0.002577651 0.007859158 0.001790373 -0.000165457 -0.008950454 0.011931442 -0.003213638 -0.001670873 -0.003366505 -0.007263404 -0.000986367 0.008259564 0.000028987 -0.000713447 0.004477235 0.007211938 0.002790081 -0.003803644 0.003597618 -0.005635252 -0.000776996 0.002510552 -0.000769253 -0.000422076 -0.007136840 0.004756939 -0.003228552 -0.001608133 0.003713449 0.004361852 0.003719815 -0.005555216 -0.001743247 0.003970346 -0.003421711 -0.001486148 0.000641022 -0.004122682 0.004937384 0.002153940 0.004223832 -0.004645477 -0.002151900 0.004399980 0.003888155 -0.001886815 0.005345606 0.002779456 -0.002742115 -0.001406547 -0.006216900 -0.004564672 0.005644710 -0.001029602 0.006330356 -0.005298809 -0.002232319 0.000272240 -0.002706652 0.005788188 -0.001465332 0.044905261 0.009934293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.76977159420 -1226.76978285255 -0.000011258350 -1226.76978287072 -0.000000018169 -1226.76978289596 -0.000000025237 -1226.76978290483 -0.000000008873 -1226.76978290730 -0.000000002467 -1226.76978290739 -0.000000000095 -1226.76978290745 -0.000000000056 -1226.76978291 8 1.221418399868e+03 -6.037758060521e+03 2.008234151995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 4160749568 MDV= 3602363459 LenX= 3602363459 LenY= 3602296454 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= 33411 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 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 -88.079555 -18.804344 -18.757526 -13.984248 -10.027690 -9.953823 -9.943787 -9.932173 -9.930671 -9.924114 -9.921585 -9.920847 -9.920264 -9.919255 -9.916675 -9.916394 -9.896466 -9.892306 -9.881075 -9.880358 -7.680558 -5.704047 -5.699207 -5.689257 -1.005113 -0.927069 -0.832899 -0.797320 -0.735862 -0.721479 -0.699438 -0.690398 -0.683897 -0.658106 -0.629032 -0.617431 -0.580181 -0.559269 -0.557335 -0.547325 -0.531301 -0.508115 -0.493622 -0.473019 -0.443555 -0.442864 -0.424517 -0.422601 -0.418061 -0.412192 -0.399124 -0.396179 -0.390881 -0.388609 -0.385796 -0.380532 -0.363162 -0.362685 -0.348461 -0.342232 -0.338148 -0.332828 -0.330441 -0.324448 -0.323088 -0.318460 -0.310892 -0.306949 -0.306427 -0.303827 -0.297527 -0.285319 -0.283642 -0.279133 -0.255972 -0.240706 -0.239084 -0.227686 -0.192432 -0.158603 -0.089029 -0.052947 -0.007940 0.019766 0.027521 0.048145 0.077351 0.082936 0.087219 0.091281 0.095762 0.103282 0.105618 0.111071 0.118232 0.119112 0.121785 0.129453 0.139244 0.140687 0.145426 0.150393 0.152664 0.155942 0.165644 0.167172 0.172523 0.173630 0.175958 0.179605 0.182841 0.186415 0.188001 0.190972 0.193718 0.199131 0.204929 0.212304 0.213272 0.215237 0.222987 0.226120 0.238112 0.240963 0.246198 0.251453 0.258704 0.265191 0.268838 0.274030 0.276386 0.278501 0.289226 0.291618 0.293075 0.298716 0.305627 0.310522 0.312270 0.320015 0.327888 0.335899 0.344878 0.346535 0.353804 0.357412 0.366648 0.376410 0.385385 0.386378 0.390449 0.400110 0.407315 0.410656 0.418849 0.424306 0.432136 0.437844 0.444839 0.449813 0.454767 0.464790 0.474311 0.486041 0.492458 0.495691 0.501713 0.506201 0.512035 0.522872 0.542949 0.562637 0.595633 0.609073 0.612375 0.618910 0.639146 0.650729 0.680010 0.705807 0.727825 0.736794 0.752359 0.778084 0.810000 0.812717 0.826775 0.841775 0.850175 0.860314 0.889374 0.897855 0.904930 0.911253 0.921109 0.931809 0.936920 0.949737 0.958769 0.965959 0.974247 0.991945 1.016729 1.023074 1.037235 1.040610 1.054285 1.057542 1.075029 1.081035 1.083650 1.085365 1.090563 1.099671 1.117518 1.118959 1.133670 1.156252 1.160547 1.162271 1.207501 1.212612 1.231039 1.239211 1.245006 1.267771 1.316714 1.358113 1.375709 1.450752 1.469395 1.541472 1.676561 1.769090 5.156800 5.174204 5.222510 7.464108 22.280218 22.478224 22.486189 22.506474 22.527548 22.543079 22.559180 22.591579 22.600736 22.623510 22.638423 22.648656 22.660403 22.668928 22.688122 22.772458 31.552038 41.517842 41.557967 191.714616 121.096155 29.115512 29.117136 22.049606 15.956075 15.958987 15.955812 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74105 1.22734 0.97799 1.00785 1.07326 0.87330 1.80645 1.79056 1.79814 0.20975 0.21233 0.21154 0.80131 0.59695 0.68849 0.78807 0.37219 0.64730 1.13240 0.85927 0.94937 0.90503 0.98194 1.18084 1.25342 0.18185 0.37839 0.45980 1.13253 0.85916 0.97492 0.86018 1.29969 1.05448 1.02105 0.43884 0.23604 0.37815 1.15942 0.83088 0.82935 0.77010 0.96815 1.09827 0.93642 0.13499 0.29124 0.08731 1.17434 0.81422 0.73022 0.63601 0.84671 0.83783 0.94097 0.06042 0.11570 0.18609 1.17427 0.81417 0.72663 0.61093 0.85670 0.87886 0.93620 0.06642 0.11882 0.21824 1.17436 0.81425 0.73359 0.61836 0.93572 0.89080 0.79399 0.17575 0.10592 0.08126 1.17436 0.81425 0.73394 0.61412 0.82387 0.93466 0.86251 0.11637 0.18859 0.06008 1.17443 0.81415 0.74716 0.61797 0.68609 0.92269 0.96839 0.00741 0.10768 0.21130 1.17426 0.81434 0.72714 0.67645 0.92074 0.86791 0.91544 0.22859 0.13635 0.21461 1.17426 0.81434 0.72736 0.67646 0.91611 0.92227 0.86531 0.21354 0.23558 0.12753 1.17460 0.81384 0.80397 0.23597 0.87866 0.83320 0.74007 0.07900 0.09522 0.16686 1.17435 0.81389 0.75473 0.45849 0.89116 0.91817 0.80046 -0.06243 -0.20387 0.22052 1.17441 0.81389 0.75443 0.57640 0.94221 0.92048 0.74095 0.13839 0.09396 0.20460 1.17440 0.81402 0.75506 0.56950 0.91210 0.94867 0.74349 0.04047 0.17883 0.21772 1.17445 0.81399 0.74173 0.62287 0.92930 0.84443 0.79033 -0.01210 0.02609 0.23789 1.17443 0.81405 0.75848 0.52368 0.93637 0.90629 0.75483 0.17110 -0.04259 0.21809 1.17441 0.81413 0.75578 0.52127 0.93247 0.91384 0.76113 0.07674 0.03238 0.23226 1.17439 0.81425 0.72129 0.76035 0.87510 0.92774 0.81494 0.18002 0.24219 0.11088 1.17426 0.81441 0.72700 0.65897 0.90752 0.93213 0.86525 0.19116 0.22106 0.11844 0.51201 0.30547 0.51732 0.28144 0.51296 0.27683 0.51064 0.25730 0.51246 0.30019 0.51836 0.27637 0.51272 0.30157 0.51803 0.27724 0.51252 0.26243 0.51272 0.26193 0.50894 0.26172 0.51241 0.28029 0.50949 0.28341 0.50897 0.26178 0.51281 0.27992 0.50946 0.28338 0.50918 0.19575 0.50994 0.21617 0.51393 0.23544 0.51492 0.24968 0.51151 0.23407 0.51012 0.23696 0.50838 0.27607 0.50848 0.26094 0.50879 0.25254 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.176148 -0.282321 -0.255056 -0.106118 -0.342502 -0.401238 -0.323987 -0.322747 -0.257269 -0.675824 -0.672771 0.178592 0.234528 -0.359719 -0.354267 -0.168991 -0.214745 -0.214410 -0.621151 -0.610196 0.182520 0.201240 0.210208 0.232061 0.187346 0.205265 0.185710 0.204730 0.225055 0.225346 0.229339 0.207300 0.207107 0.229253 0.207274 0.207155 0.295065 0.273887 0.250631 0.235400 0.254428 0.252913 0.215554 0.230580 0.238675 0.00000 -6.83622626e-02 -3.98401311e-01 3.98113811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1738 -1.0126 1.0119 1.4421 -100.1604 -135.6467 -131.5099 -3.4350 6.6889 -4.2084 22.2786 -13.2077 -9.0709 -3.4350 6.6889 -4.2084 21.7100 -3.5036 35.5105 14.1585 21.4394 32.5014 -37.3559 15.8311 14.6701 -21.6269 -11847.8875 -2635.1788 -980.5593 95.4074 292.5514 17.4781 -88.7620 276.8675 -45.4376 -2420.1711 -2383.2957 -601.3064 -80.0782 120.4111 29.3550 0 -1226.7697829 7.903E-9 1.58E-5 16.5635661,-9.8195683,-6.7439978,-2.5538499,4.9730151,-3.1288056 C01 [X(C16H25N1O2S1)] -0.0683623 -0.3984013 0.3981138 @ 0.000018684 0.000001954 0.000022673 -0.000022778 0.000041793 -0.000010410 -0.000000113 0.000018674 0.000003231 0.000023590 -0.000033523 0.000020245 0.000051712 0.000048625 -0.000000369 -0.000015616 -0.000005687 -0.000000723 -0.000002833 -0.000010746 -0.000058498 -0.000039223 -0.000015349 0.000041917 0.000054824 -0.000030869 0.000007539 -0.000014026 -0.000000096 -0.000002749 -0.000003406 0.000015696 -0.000009426 -0.000019038 -0.000034766 0.000003503 0.000014407 -0.000021127 -0.000000873 -0.000005761 0.000033637 0.000001098 -0.000019080 0.000005287 0.000007329 -0.000013366 -0.000040250 -0.000006849 0.000008749 0.000029634 0.000006289 0.000013386 -0.000009366 -0.000002366 -0.000023009 0.000020006 -0.000037139 0.000001580 -0.000008006 0.000021098 -0.000000935 -0.000000859 -0.000001422 -0.000011927 -0.000005341 -0.000000961 -0.000006736 -0.000007456 -0.000001222 -0.000000938 0.000002114 -0.000001041 0.000001052 0.000004181 0.000007867 0.000005835 0.000007299 -0.000004666 0.000003152 0.000000764 -0.000000263 -0.000002616 -0.000000066 -0.000003344 -0.000013808 0.000001076 -0.000004624 0.000001189 0.000007950 -0.000002483 0.000004327 -0.000000383 0.000005115 0.000002846 0.000006441 -0.000000792 0.000006924 -0.000000837 0.000002552 0.000001277 -0.000002140 -0.000000421 -0.000003085 -0.000001945 -0.000005747 -0.000002755 -0.000005849 0.000000166 0.000000498 -0.000006110 0.000000545 0.000004287 -0.000001048 0.000000404 -0.000000271 -0.000003974 -0.000001180 -0.000001428 0.000001351 0.000002013 0.000004257 -0.000002043 0.000007365 0.000001150 -0.000000734 0.000004033 0.000001555 0.000001774 -0.000005653 -0.000001317 0.000001173 -0.000000939 -0.000001215 -0.000000857 -0.000000821 270.24169999999987 AuxInfo=1/0/N:10,11,20,7,8,19,18,6,15,17,5,9,14,13,16,12,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2s3;s12;s13;s13;s1s14;s16;s15s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000049056 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:10,11,20,7,8,19,18,6,15,17,5,9,14,13,16,12,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2s3;s12;s13;s13;s1s14;s16;s15s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31800.inp" -scrdir="/scratch/" chk=000049056-Freq.chk nprocshared=8 mem=31GB #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 000049056 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000085 0.000026 0.108861 0.025748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.048890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.3357350719 258 592 258 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 270.24169999999987 AuxInfo=1/0/N:10,11,20,7,8,19,18,6,15,17,5,9,14,13,16,12,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2s3;s12;s13;s13;s1s14;s16;s15s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337992 0.000000 6.527251 2.330690 0.000000 9.049110 4.942526 6.594620 0.000000 8.515778 3.821087 5.206709 1.485409 0.000000 6.979345 2.426554 4.238937 2.516485 1.546162 0.000000 9.181041 5.451285 7.170881 1.489266 2.471660 3.196446 0.000000 10.413183 6.182167 7.623449 1.488612 2.476716 3.792396 2.477588 0.000000 6.763556 1.491846 2.743559 3.864099 2.539859 1.528821 4.517274 4.976270 0.000000 9.474054 6.480995 8.418548 2.527671 3.807491 4.307005 1.540775 3.173092 5.753718 0.000000 10.555708 6.444629 7.831661 2.525985 3.165332 4.243902 3.815067 1.540671 5.317886 4.310488 0.000000 5.361333 1.396582 1.257120 6.221257 4.977146 3.725015 6.733019 7.391160 2.448572 7.829907 7.603366 0.000000 4.146320 2.398720 2.442951 7.323514 6.215429 4.812983 7.743039 8.572013 3.774323 8.672792 8.745097 1.493481 0.000000 2.819459 2.770907 3.712937 7.301343 6.422152 4.900716 7.624296 8.626595 4.262204 8.328563 8.796484 2.546473 1.419684 0.000000 4.677907 3.700455 2.889994 8.640978 7.455132 6.125438 9.070321 9.847829 4.940707 10.051288 9.990536 2.495948 1.418061 2.459270 0.000000 1.846071 4.182354 4.890034 8.600335 7.793696 6.259038 8.861757 9.940665 5.673629 9.447262 10.080867 3.831422 2.449004 1.411478 2.832531 0.000000 2.842331 5.040408 5.125755 9.744679 8.812131 7.314375 10.038269 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0.000000 6.587526 2.629728 4.627539 2.758003 2.192187 1.105892 2.904886 4.210908 2.158990 3.880326 4.902073 3.956399 4.851772 4.746801 6.203737 6.033402 7.161831 7.232287 7.854956 7.470711 2.590106 3.091622 0.000000 6.660178 2.666204 4.649219 2.764897 2.170583 1.104378 3.656174 3.919664 2.172541 4.477180 4.025042 3.989265 4.893902 4.795325 6.241501 6.085600 7.213532 7.275155 7.536816 6.823566 3.099439 2.478944 1.776900 0.000000 10.096373 6.116525 7.589908 2.163639 2.927389 3.920042 1.120459 2.672620 5.044074 2.191000 4.187091 7.303500 8.406691 8.414885 9.673740 9.681716 10.795622 10.790814 11.410821 10.984111 2.699290 3.750755 3.689238 4.540213 0.000000 8.342387 4.740125 6.498314 2.109087 2.523028 2.767945 1.105620 3.396779 3.973886 2.160759 4.622690 5.993050 6.927255 6.787340 8.242758 8.000073 9.157796 9.263709 9.708619 9.372282 2.567065 3.601542 2.161245 3.387524 1.781100 0.000000 11.066357 6.489311 7.644427 2.165589 2.681991 4.192618 2.927629 1.120512 5.140083 3.873769 2.191301 7.585709 8.875187 9.088141 10.078437 10.447909 11.486061 11.316401 12.058249 11.324584 2.786461 2.601661 4.660065 4.534156 2.709950 3.778603 0.000000 10.945960 7.025767 8.592761 2.105123 3.394002 4.601721 2.531092 1.104923 5.897647 2.719507 2.160366 8.289428 9.406991 9.351888 10.721075 10.622193 11.800239 11.841088 11.917499 11.182135 3.814360 3.593296 4.825287 4.691000 2.638704 3.606724 1.781170 0.000000 7.300337 2.119307 2.686540 4.197542 2.828586 2.203668 4.613931 5.282229 1.106382 5.977695 5.848250 2.704022 4.086673 4.738906 5.106546 6.122817 6.841766 6.410480 8.494403 8.142999 2.564646 3.195799 2.542499 3.111241 4.927564 3.988920 5.250848 6.178041 0.000000 7.324244 2.119456 2.681919 4.226867 2.837458 2.203854 5.144601 5.084071 1.106279 6.401794 5.161280 2.702898 4.088087 4.741447 5.105052 6.128389 6.848571 6.411366 8.155834 7.508115 3.109764 2.635937 3.101398 2.544778 5.623558 4.784629 5.176123 6.104275 1.789741 0.000000 8.695389 6.160972 8.265637 2.777039 3.975418 4.137795 2.181279 3.600334 5.635958 1.103731 4.434648 7.544621 8.250772 7.762012 9.657233 8.807134 10.133511 10.510764 9.829421 9.350611 4.544060 4.763972 3.674291 4.075367 3.107240 2.504655 4.484460 3.274470 6.028734 6.294809 0.000000 10.403298 7.309180 9.194924 2.838496 4.279508 5.014779 2.208065 2.937316 6.476070 1.105268 3.979306 8.662761 9.562636 9.246611 10.943052 10.382799 11.663535 11.914031 11.523258 10.972780 4.665410 4.912061 4.766847 5.095418 2.575478 3.099776 3.654510 2.147507 6.734175 6.994608 1.786063 0.000000 9.744448 7.032527 8.947400 3.477129 4.613260 5.022071 2.187604 4.141984 6.386172 1.106141 5.373458 8.342333 9.121331 8.736126 10.478451 9.794805 11.064590 11.372169 11.082345 10.764405 4.774671 5.524224 4.410879 5.304968 2.512731 2.493800 4.692272 3.625921 6.480964 7.139936 1.796615 1.783718 0.000000 10.111231 6.483018 8.094718 2.775291 3.589142 4.348774 3.986799 2.181012 5.554062 4.164982 1.103753 7.708476 8.710239 8.595837 10.002191 9.804115 10.969396 11.052466 10.720543 9.737970 4.512841 3.296905 4.915606 3.888105 4.585047 4.745781 3.107255 2.501897 6.224899 5.469035 4.037936 3.832660 5.263631 0.000000 10.216756 5.876926 7.059341 2.836231 2.927726 3.902318 4.282546 2.208062 4.726394 5.026645 1.105272 6.923936 8.108428 8.283259 9.284549 9.589037 10.603751 10.461617 10.840301 9.855945 3.704833 2.151806 4.755492 3.667298 4.670836 4.906762 2.577873 3.099359 5.304492 4.379561 5.086972 4.872842 6.085362 1.785884 0.000000 11.642602 7.494360 8.760764 3.475932 4.136352 5.312096 4.621870 2.187816 6.318779 5.010332 1.106155 8.610171 9.785194 9.875321 11.001104 11.161810 12.242996 12.164423 12.291428 11.302516 4.753189 3.615147 5.973142 5.120449 4.816189 5.526494 2.511568 2.496443 6.792016 6.084338 5.235587 4.475472 6.025805 1.796828 1.783578 0.000000 2.946944 2.412973 4.023782 6.429487 5.693262 4.147615 6.724500 7.778715 3.817774 7.333232 7.971731 2.768215 2.178914 1.092813 3.446609 2.180164 3.444167 3.924484 4.147047 4.049216 6.145857 6.131142 3.911650 3.957448 7.579371 5.916070 8.319512 8.443251 4.415121 4.413764 6.718534 8.244136 7.756352 7.708126 7.548817 9.064844 0.000000 5.772253 4.039542 2.548005 8.874209 7.580191 6.390424 9.354861 10.000712 5.042028 10.456696 10.142180 2.668596 2.167802 3.441518 1.094825 3.927088 3.450277 2.191672 6.433505 6.473816 7.598467 7.665878 6.576681 6.607841 9.863095 8.562596 10.117817 10.929535 5.067420 5.063339 10.155281 11.317019 10.904443 10.262964 9.369155 11.106206 4.336758 0.000000 2.968921 6.107771 6.200497 10.734171 9.850947 8.338151 10.988004 12.062255 7.582220 11.598626 12.172276 5.414457 3.921670 3.440282 3.441872 2.178841 1.095670 2.182050 3.228257 4.189900 10.150483 10.174777 8.139625 8.200158 11.765963 10.094261 12.522035 12.773904 7.918654 7.933969 10.967011 12.549275 11.903530 11.914883 11.617174 13.239635 4.347036 4.360245 0.000000 5.018153 5.824431 4.964993 10.761741 9.614566 8.248305 11.141366 11.991123 7.111875 12.043271 12.097599 4.671148 3.441047 3.926877 2.176322 3.442599 2.175993 1.095157 5.353719 5.829883 9.741251 9.790650 8.255044 8.297517 11.765565 10.271827 12.248584 12.844486 7.255874 7.257654 11.585201 12.965587 12.415038 12.050104 11.385685 13.110635 5.019634 2.531693 2.509425 0.000000 2.475058 6.794391 7.479643 10.834797 10.187097 8.661802 11.198009 12.089217 8.241964 11.551340 11.984608 6.493738 5.129146 4.175670 5.139935 2.957000 2.981345 4.205647 1.103252 2.198818 10.737165 10.452415 8.507590 8.210500 12.133393 10.436568 12.736984 12.714084 8.863101 8.531018 10.734913 12.404895 11.944188 11.515631 11.503754 13.025490 4.653940 6.136244 2.554917 4.696402 0.000000 2.419615 7.297052 8.446902 10.703794 10.291689 8.791363 10.965578 11.958586 8.678602 11.080449 11.869537 7.321809 6.090608 4.860082 6.430941 3.806902 4.333902 5.671460 1.103939 2.200239 10.929683 10.644758 8.517030 8.243579 11.967260 10.248392 12.721979 12.449368 9.368483 9.077337 10.170146 11.904601 11.421333 11.270314 11.535819 12.905403 4.966382 7.489939 4.006637 6.302954 1.789860 0.000000 3.860019 6.968561 7.944872 10.307091 9.809452 8.404315 10.908053 11.371005 8.213374 11.142345 10.975472 6.954687 5.931871 4.998693 6.263531 4.355738 4.807145 5.756743 2.180995 1.107372 10.572172 9.899007 8.453784 7.675244 11.928781 10.355942 12.125403 11.972992 9.074004 8.307655 10.234075 11.828333 11.710835 10.374623 10.499776 11.931123 5.109530 7.169086 4.790265 6.371110 2.543072 2.569162 0.000000 3.072673 5.921346 7.345987 8.823902 8.466753 7.063858 9.324686 9.937590 7.108278 9.459344 9.652117 6.218021 5.358989 4.203939 6.065211 3.847677 4.788723 5.816725 2.186677 1.103782 9.258306 8.674180 7.001206 6.314242 10.372801 8.778879 10.746217 10.460756 7.991675 7.355351 8.524305 10.159639 9.993985 9.008784 9.294164 10.642044 3.964453 7.037734 5.013302 6.661655 3.114585 2.540774 1.792574 0.000000 3.086046 5.233637 6.162918 8.930071 8.285967 6.846852 9.543097 10.044595 6.513666 9.955214 9.747696 5.166599 4.186171 3.336011 4.638002 2.968446 3.586352 4.374304 2.187081 1.104412 8.975983 8.386353 6.933284 6.217642 10.509737 8.942672 10.713448 10.725012 7.338511 6.618635 9.140656 10.691480 10.535572 9.270092 9.209468 10.743482 3.506845 5.541480 3.939472 5.151539 2.560835 3.116012 1.789116 1.787759 0.000000 C16H25NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:10,11,20,7,8,19,18,6,15,17,5,9,14,13,16,12,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,18.1/rA:45SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s2s6;s7;s8;s2s3;s12;s13;s13;s1s14;s16;s15s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4231549 0.1010834 0.0894565 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75185 LenC2= 12073 LenP2D= 36318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1226.32747421117 -1226.33680751098 -0.009333299811 -1226.59274764188 -0.255940130901 -1225.57111301746 1.021634624423 -1226.66892510973 -1.097812092271 -1226.76684135583 -0.097916246096 -1226.76935429566 -0.002512939831 -1226.76974510808 -0.000390812419 -1226.76979182366 -0.000046715586 -1226.76979419876 -0.000002375096 -1226.76976553261 0.000028666154 -1226.76976548244 0.000000050167 -1226.76976568794 -0.000000205497 -1226.76976584079 -0.000000152854 -1226.76976589144 -0.000000050653 -1226.76976589395 -0.000000002505 -1226.76976589412 -0.000000000170 -1226.76976589411 0.000000000006 -1226.76976589 18 1.221418483513e+03 -6.037758106420e+03 2.008234121941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 4160749568 MDV= 3602363027 LenX= 3602363027 LenY= 3602296022 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= 33411 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864240. 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= 33411 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= 1.42D-14 1.00D-09 XBig12= 3.70D+02 1.04D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.61D+02 3.65D+00. 135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.20D-01 6.53D-02. 135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.30D-04 1.17D-03. 73 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.18D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.76D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.03D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.145 -10.474 225.440 -1.940 4.124 152.443 394.368 -22.032 421.074 -1.139 21.846 242.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465.800S 2017-05-12T15:57:38.000+02:00 -88.07955 -18.80434 -18.75753 -13.98424 -10.02769 -9.95382 -9.94379 -9.93217 -9.93067 -9.92412 -9.92159 -9.92085 -9.92027 -9.91926 -9.91667 -9.91639 -9.89647 -9.89231 -9.88108 -9.88036 -7.68055 -5.70404 -5.69920 -5.68925 -1.00511 -0.92707 -0.83290 -0.79732 -0.73586 -0.72148 -0.69944 -0.69040 -0.68390 -0.65811 -0.62903 -0.61743 -0.58018 -0.55927 -0.55734 -0.54733 -0.53130 -0.50812 -0.49362 -0.47302 -0.44356 -0.44286 -0.42452 -0.42260 -0.41806 -0.41219 -0.39913 -0.39618 -0.39088 -0.38861 -0.38580 -0.38053 -0.36316 -0.36269 -0.34846 -0.34223 -0.33815 -0.33283 -0.33044 -0.32445 -0.32309 -0.31846 -0.31089 -0.30695 -0.30643 -0.30383 -0.29753 -0.28532 -0.28364 -0.27913 -0.25597 -0.24071 -0.23909 -0.22769 -0.19243 -0.15860 -0.08903 -0.05295 -0.00794 0.01977 0.02752 0.04814 0.07735 0.08293 0.08722 0.09128 0.09576 0.10328 0.10562 0.11107 0.11823 0.11911 0.12177 0.12945 0.13925 0.14069 0.14542 0.15039 0.15266 0.15594 0.16564 0.16717 0.17252 0.17362 0.17596 0.17960 0.18284 0.18640 0.18800 0.19097 0.19372 0.19913 0.20492 0.21230 0.21327 0.21523 0.22299 0.22611 0.23811 0.24093 0.24619 0.25145 0.25869 0.26519 0.26883 0.27403 0.27639 0.27849 0.28922 0.29161 0.29306 0.29871 0.30563 0.31052 0.31228 0.32001 0.32786 0.33590 0.34488 0.34653 0.35380 0.35741 0.36665 0.37640 0.38538 0.38638 0.39045 0.40011 0.40731 0.41066 0.41884 0.42430 0.43212 0.43784 0.44484 0.44981 0.45475 0.46479 0.47431 0.48604 0.49246 0.49569 0.50170 0.50620 0.51205 0.52287 0.54293 0.56262 0.59562 0.60907 0.61237 0.61890 0.63915 0.65074 0.68003 0.70581 0.72783 0.73679 0.75238 0.77810 0.81001 0.81273 0.82677 0.84177 0.85016 0.86031 0.88937 0.89785 0.90493 0.91125 0.92111 0.93181 0.93692 0.94973 0.95873 0.96595 0.97424 0.99193 1.01672 1.02308 1.03724 1.04060 1.05426 1.05753 1.07503 1.08103 1.08365 1.08536 1.09056 1.09967 1.11751 1.11896 1.13367 1.15623 1.16054 1.16227 1.20750 1.21261 1.23104 1.23920 1.24500 1.26776 1.31671 1.35811 1.37570 1.45075 1.46938 1.54147 1.67657 1.76910 5.15681 5.17420 5.22250 7.46411 22.28022 22.47822 22.48619 22.50647 22.52755 22.54308 22.55918 22.59158 22.60073 22.62351 22.63843 22.64866 22.66040 22.66893 22.68812 22.77246 31.55204 41.51784 41.55797 191.71462 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.176084 -0.282313 -0.255051 -0.105954 -0.342715 -0.401200 -0.324084 -0.322843 -0.257232 -0.675735 -0.672807 0.178561 0.234505 -0.359707 -0.354258 -0.168881 -0.214779 -0.214403 -0.621082 -0.610209 0.182538 0.201304 0.210210 0.232055 0.187356 0.205281 0.185727 0.204748 0.225047 0.225334 0.229322 0.207283 0.207092 0.229264 0.207295 0.207174 0.295050 0.273877 0.250639 0.235390 0.254413 0.252904 0.215552 0.230578 0.238671 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 O O N C C C C C C C C C C C C C C C C 0.176084 -0.282313 -0.255051 -0.105954 0.041127 0.041064 0.068554 0.067632 0.193149 -0.032038 -0.029073 0.178561 0.234505 -0.064658 -0.080382 -0.168881 0.035859 0.020987 -0.113764 0.074591 0.00000 -7.65226909e-02 -3.78930455e-01 4.15343968e-01 2.57145019e+02 -1.04738746e+01 2.25439510e+02 -1.93986885e+00 4.12432645e+00 1.52442911e+02 -10.3743 -4.5130 -0.0024 -0.0011 -0.0010 3.8417 5.7495 9.8152 20.9119 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 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 -9.0490 9.3966 20.7965 27.5950 46.0679 56.0897 67.9906 75.9675 79.2902 95.1313 111.5710 126.4660 128.8212 169.5561 185.6586 199.5798 213.5071 223.8030 233.2233 254.8706 286.7017 294.4170 306.1401 327.5593 336.5174 380.0794 393.6778 425.6868 429.2019 464.2239 482.4510 513.2211 520.0460 595.1608 648.2296 682.8785 712.7380 724.3638 740.3797 760.5069 765.3211 795.3583 797.2553 816.8066 828.3608 852.2679 918.2245 921.4917 935.9776 949.0789 980.1643 986.6192 989.4724 998.8432 1042.5079 1044.1746 1056.2878 1065.7116 1074.3705 1075.0818 1076.0268 1079.6237 1084.8360 1086.8574 1109.0790 1129.2772 1164.8897 1175.8384 1204.7236 1219.5469 1233.3799 1245.6109 1263.4537 1267.9853 1271.4836 1281.3161 1287.6488 1291.6544 1299.2750 1361.0922 1365.3750 1370.5082 1378.8427 1383.4668 1388.9525 1389.8175 1391.4068 1403.0958 1444.0313 1459.3146 1461.7242 1463.1940 1464.7651 1468.9598 1470.6811 1477.5342 1479.2194 1480.4033 1485.7770 1489.4257 1491.2813 1572.0970 1596.0471 1616.5414 2839.0919 2846.1259 2859.8249 2979.5333 2982.8543 2983.3296 2996.3499 3008.9731 3023.1080 3026.6768 3029.7607 3035.4654 3051.7987 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