Gaussian 09 GINC-KIMIK2063 CBGUSER 000283894 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.4077999999997 0 1 AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.3,25.3/rA:41SS3S3OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15591.inp" -scrdir="/scratch/" chk=000283894.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283894 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 32 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 23 24 25 3 24 25 18 19 10 12 18 11 13 19 14 16 20 15 17 21 14 26 15 27 16 28 17 29 30 31 32 33 22 23 34 35 36 37 38 39 24 40 25 41 1.741 1.741 2.1159 1.7439 1.7439 1.2585 1.2586 1.4045 1.4076 1.4752 1.4045 1.4076 1.4752 1.406 1.4053 1.4923 1.406 1.4053 1.4923 1.3938 1.0914 1.3938 1.0914 1.393 1.095 1.393 1.095 1.0883 1.0883 1.0886 1.0886 1.4547 1.4547 1.0989 1.0986 1.1013 1.0987 1.1013 1.0989 1.3554 1.0821 1.3554 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 3 2 10 10 12 11 11 13 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 4 4 6 5 5 7 8 8 8 34 34 35 9 9 9 37 37 38 18 18 24 19 19 25 1 1 2 1 1 3 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 24 25 12 18 18 13 19 19 16 20 20 17 21 21 14 26 26 15 27 27 16 28 28 17 29 29 10 30 30 11 31 31 12 32 32 13 33 33 6 22 22 7 23 23 34 35 36 35 36 36 37 38 39 38 39 39 24 40 40 25 41 41 2 22 22 3 23 23 99.6475 98.9847 98.9802 119.2809 122.0774 118.6417 119.2809 122.0758 118.6432 119.468 120.2397 120.2879 119.4679 120.2337 120.294 120.3339 120.0622 119.6038 120.3335 120.062 119.6045 120.4563 119.0104 120.5333 120.4565 119.0107 120.5328 120.3025 119.9159 119.7817 120.3028 119.9144 119.7828 120.1583 120.056 119.7856 120.1583 120.0572 119.7846 120.577 116.3666 123.0564 120.5748 116.3623 123.0628 112.4642 112.5264 110.6229 106.8927 106.9706 107.0344 112.5184 110.6231 112.4721 107.0347 106.8926 106.9704 113.7674 121.0501 125.1824 113.7631 121.0539 125.1829 121.1921 122.8127 115.9952 121.1955 122.8164 115.9881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 24 24 24 3 3 2 2 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 16 16 20 20 14 14 20 20 14 14 14 16 16 16 17 17 21 21 15 15 21 21 15 15 15 17 17 17 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 4 4 6 6 5 5 7 7 18 18 40 40 19 19 41 41 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 25 25 3 24 24 25 25 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 22 3 23 25 1 22 1 23 14 26 14 26 16 28 16 28 4 22 4 22 15 27 15 27 17 29 17 29 5 23 5 23 10 30 10 30 12 32 12 32 34 35 36 34 35 36 11 31 11 31 13 33 13 33 37 38 39 37 38 39 8 30 8 30 9 31 9 31 8 32 8 32 9 33 9 33 24 40 24 40 25 41 25 41 1 2 1 2 1 3 1 3 0.0014 179.9995 0.0152 -179.9903 0.018 -0.0127 179.989 -0.0218 179.9834 0.0463 -179.9452 -179.9757 0.0328 -0.0565 179.9457 179.9648 -0.033 -179.4841 0.527 0.494 -179.4949 0.0452 -179.947 -179.9766 0.0313 -0.0553 179.947 179.9657 -0.032 -179.4958 0.515 0.4826 -179.5066 -0.1244 179.8408 -179.3658 0.5994 0.1141 -179.8475 179.3551 -0.6065 -150.849 -30.0582 89.6078 29.9159 150.7067 -89.6274 -0.1238 179.8413 -179.3654 0.5997 0.1136 -179.8486 179.3547 -0.6074 -30.3016 89.3594 -151.0923 150.4631 -89.8759 29.6724 0.0443 -179.921 -179.9642 0.0706 0.0445 -179.9206 -179.9633 0.0716 -0.024 179.9378 179.9737 -0.0645 -0.0243 179.9379 179.9733 -0.0645 0.0121 -179.9614 -179.9985 0.0279 0.0161 -179.9602 -179.9942 0.0295 -179.9985 -0.0003 -0.0262 179.972 -179.9923 0.0024 -0.0172 179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 18915 NPrTT= 94098 LenC2= 12762 LenP2D= 38216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.97D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00681 0.00868 0.01048 0.01093 0.01094 0.01142 0.01322 0.01540 0.01541 0.01571 0.01736 0.01737 0.01751 0.01837 0.01998 0.02010 0.02013 0.02014 0.02050 0.02051 0.02066 0.02067 0.02089 0.02089 0.02099 0.02099 0.02116 0.02116 0.02122 0.02122 0.02295 0.02475 0.06366 0.06515 0.07151 0.07156 0.07303 0.07306 0.07532 0.15353 0.15955 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16014 0.16023 0.16064 0.20440 0.22000 0.22052 0.22105 0.22955 0.22963 0.23703 0.24001 0.24197 0.24994 0.24996 0.24999 0.25000 0.25000 0.25004 0.25035 0.25108 0.25124 0.25810 0.29130 0.30443 0.30774 0.31315 0.33197 0.33375 0.33534 0.33578 0.33803 0.33812 0.33831 0.33892 0.34237 0.34241 0.34652 0.34761 0.34974 0.34983 0.35012 0.35021 0.35137 0.35737 0.35875 0.36812 0.37269 0.37655 0.41164 0.41352 0.41576 0.41789 0.44512 0.44685 0.44816 0.45286 0.45585 0.45700 0.46732 0.47962 0.50138 0.53946 0.78836 0.80184 1.24214 RFO step: Lambda=-3.13825753D-07. 1 2 3 0.00153437 0.00000195 0.00000000 0.00000132 0.00000084 0.00000084 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 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 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 3.43156 3.43052 4.72410 3.36410 3.36471 2.46164 2.46213 2.68588 2.68640 2.81784 2.68608 2.68635 2.81752 2.68308 2.68549 2.86641 2.68338 2.68544 2.86646 2.66225 2.06901 2.66206 2.06908 2.65760 2.06883 2.65750 2.06880 2.07215 2.07217 2.07216 2.07208 2.73490 2.73452 2.08630 2.08621 2.09320 2.08626 2.09321 2.08620 2.62454 2.06409 2.62483 2.06405 1.81653 1.67302 1.67288 2.06766 2.14890 2.06663 2.06784 2.14961 2.06573 2.05972 2.11185 2.11145 2.05980 2.11098 2.11226 2.10353 2.10794 2.07171 2.10325 2.10754 2.07239 2.10669 2.06181 2.11467 2.10676 2.06198 2.11443 2.11528 2.08241 2.08550 2.11538 2.08246 2.08534 2.11348 2.08256 2.08715 2.11332 2.08257 2.08729 2.08612 2.06828 2.12879 2.08544 2.06771 2.13003 1.94678 1.94881 1.93385 1.88850 1.87045 1.87195 1.94820 1.93389 1.94708 1.87169 1.88859 1.87090 2.06816 2.11873 2.09630 2.06718 2.11884 2.09716 2.13109 2.03083 2.12127 2.13123 2.03179 2.12017 0.00670 -3.13664 -0.00172 3.13907 0.00486 -0.00716 3.13627 -0.00196 3.14049 -0.00126 3.13712 -3.14115 -0.00278 0.00069 -3.13759 3.14067 0.00239 -3.13624 0.00655 0.00705 -3.13334 -0.00053 3.13827 -3.13906 -0.00025 0.00016 -3.13728 3.13883 0.00139 -3.13212 0.01224 0.01253 -3.12629 0.00616 -3.13449 -3.11631 0.02623 -0.00672 3.13431 3.11575 -0.02640 -2.61428 -0.49884 1.58665 0.54700 2.66245 -1.53525 0.00578 -3.13484 -3.11732 0.02524 -0.00615 3.13412 3.11693 -0.02598 -0.51638 1.56840 -2.63173 2.64426 -1.55414 0.52891 -0.00225 3.13840 -3.14069 -0.00005 -0.00252 3.13810 -3.14138 -0.00075 0.00339 -3.13765 3.14156 0.00053 0.00327 -3.13700 3.14059 0.00032 0.00229 -3.13856 -3.14049 0.00185 -0.00035 -3.13930 3.13850 -0.00045 -3.13973 0.00013 0.00113 3.14098 -3.13976 0.00103 -0.00077 3.14002 0.00004 0.00003 0.00001 0.00007 0.00006 0.00012 0.00011 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 -0.00006 0.00007 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00007 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 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0.00006 -0.00002 -0.00001 0.00005 0.00007 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00060 -0.00060 0.00068 0.00069 -0.00030 -0.00031 0.00042 0.00042 0.00014 0.00010 0.00014 0.00009 0.00012 0.00009 0.00012 0.00009 -0.00057 -0.00065 -0.00021 0.00007 0.00012 0.00027 0.00031 0.00001 0.00001 -0.00008 0.00003 -0.00001 -0.00009 0.00003 0.00002 0.00002 0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 0.00003 -0.00036 -0.00037 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00020 0.00006 0.00021 0.00006 -0.00003 -0.00011 -0.00013 0.00002 -0.00007 0.00005 0.00002 -0.00008 0.00006 -0.00006 0.00006 0.00000 -0.00006 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00004 -0.00008 -0.00008 0.00016 -0.00011 -0.00005 0.00016 -0.00008 -0.00006 0.00001 0.00010 -0.00003 0.00008 -0.00006 0.00000 -0.00007 0.00004 0.00010 0.00000 -0.00014 0.00032 -0.00018 -0.00009 0.00029 -0.00020 0.00013 0.00006 -0.00020 0.00015 0.00007 -0.00022 -0.00048 -0.00067 -0.00013 -0.00039 -0.00059 0.00067 0.00086 0.00045 0.00073 0.00003 0.00001 0.00005 0.00003 -0.00003 0.00002 -0.00005 -0.00001 0.00065 -0.00024 0.00067 -0.00022 0.00003 0.00007 0.00001 0.00005 -0.00003 0.00002 -0.00001 0.00003 0.00120 -0.00035 0.00118 -0.00037 0.00006 0.00011 0.00008 0.00013 -0.00006 -0.00011 -0.00009 -0.00014 0.00378 0.00381 0.00387 0.00381 0.00384 0.00390 0.00007 0.00010 0.00011 0.00015 -0.00006 -0.00011 -0.00011 -0.00016 0.00139 0.00139 0.00135 0.00144 0.00144 0.00140 -0.00004 -0.00009 -0.00003 -0.00008 -0.00005 -0.00009 -0.00009 -0.00012 0.00005 0.00010 0.00000 0.00005 0.00004 0.00009 0.00000 0.00005 0.00027 0.00033 0.00116 0.00122 -0.00049 -0.00038 0.00105 0.00115 0.00056 0.00037 0.00049 0.00031 0.00038 0.00012 0.00028 0.00002 -0.00006 -0.00009 0.00076 0.00004 0.00005 0.00019 0.00020 0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00017 -0.00018 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00001 0.00010 0.00000 0.00004 -0.00012 -0.00012 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00008 -0.00013 0.00021 -0.00006 -0.00014 0.00020 -0.00005 -0.00004 -0.00005 0.00008 0.00000 0.00007 -0.00005 -0.00005 -0.00004 0.00005 0.00008 0.00002 -0.00013 0.00027 -0.00015 -0.00014 0.00028 -0.00013 0.00010 0.00003 -0.00013 0.00011 0.00005 -0.00016 -0.00061 -0.00085 -0.00028 -0.00058 -0.00088 0.00092 0.00117 0.00072 0.00104 0.00010 0.00001 0.00009 0.00000 -0.00009 0.00001 -0.00008 0.00001 0.00130 -0.00089 0.00129 -0.00090 0.00008 0.00004 0.00004 0.00000 -0.00007 0.00001 -0.00004 0.00004 0.00148 -0.00080 0.00144 -0.00084 0.00006 0.00009 0.00007 0.00009 -0.00005 -0.00009 -0.00006 -0.00010 0.00244 0.00248 0.00251 0.00244 0.00248 0.00251 0.00006 0.00007 0.00008 0.00010 -0.00005 -0.00008 -0.00007 -0.00011 0.00091 0.00090 0.00087 0.00093 0.00093 0.00089 -0.00008 -0.00011 0.00001 -0.00002 -0.00008 -0.00009 -0.00004 -0.00005 0.00007 0.00011 -0.00003 0.00001 0.00006 0.00009 -0.00002 0.00001 -0.00033 -0.00026 0.00184 0.00191 -0.00079 -0.00069 0.00147 0.00157 0.00070 0.00047 0.00063 0.00040 0.00050 0.00020 0.00041 0.00011 3.43150 3.43042 4.72486 3.36414 3.36477 2.46183 2.46233 2.68590 2.68641 2.81782 2.68611 2.68636 2.81751 2.68307 2.68551 2.86643 2.68338 2.68544 2.86648 2.66225 2.06899 2.66206 2.06907 2.65757 2.06883 2.65749 2.06879 2.07217 2.07218 2.07218 2.07210 2.73473 2.73434 2.08631 2.08619 2.09320 2.08625 2.09321 2.08620 2.62465 2.06409 2.62493 2.06405 1.81657 1.67291 1.67276 2.06763 2.14893 2.06662 2.06782 2.14963 2.06573 2.05969 2.11189 2.11145 2.05976 2.11099 2.11228 2.10353 2.10800 2.07165 2.10325 2.10759 2.07234 2.10670 2.06179 2.11469 2.10677 2.06195 2.11445 2.11530 2.08238 2.08550 2.11541 2.08244 2.08534 2.11349 2.08255 2.08714 2.11335 2.08257 2.08727 2.08603 2.06815 2.12900 2.08537 2.06757 2.13024 1.94672 1.94876 1.93380 1.88858 1.87045 1.87202 1.94815 1.93384 1.94703 1.87173 1.88868 1.87092 2.06803 2.11900 2.09615 2.06704 2.11912 2.09702 2.13118 2.03086 2.12113 2.13134 2.03184 2.12001 0.00608 -3.13749 -0.00200 3.13848 0.00398 -0.00624 3.13744 -0.00124 3.14152 -0.00116 3.13713 -3.14106 -0.00278 0.00060 -3.13758 3.14059 0.00241 -3.13494 0.00566 0.00835 -3.13425 -0.00045 3.13831 -3.13901 -0.00025 0.00009 -3.13728 3.13880 0.00143 -3.13065 0.01143 0.01398 -3.12713 0.00622 -3.13440 -3.11624 0.02632 -0.00678 3.13422 3.11569 -0.02650 -2.61184 -0.49636 1.58915 0.54945 2.66493 -1.53274 0.00584 -3.13477 -3.11723 0.02534 -0.00620 3.13404 3.11686 -0.02609 -0.51547 1.56930 -2.63086 2.64520 -1.55321 0.52981 -0.00233 3.13829 -3.14069 -0.00007 -0.00260 3.13801 -3.14142 -0.00081 0.00346 -3.13754 3.14153 0.00054 0.00333 -3.13691 3.14056 0.00033 0.00195 -3.13882 -3.13865 0.00376 -0.00114 -3.13999 3.13998 0.00112 -3.13903 0.00060 0.00176 3.14138 -3.13925 0.00124 -0.00036 3.14013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.008398 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.430086e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 20 20 20 21 21 21 22 22 23 23 24 25 3 24 25 18 19 10 12 18 11 13 19 14 16 20 15 17 21 14 26 15 27 16 28 17 29 30 31 32 33 22 23 34 35 36 37 38 39 24 40 25 41 1.8159 1.8154 2.4999 1.7802 1.7805 1.3026 1.3029 1.4213 1.4216 1.4911 1.4214 1.4216 1.491 1.4198 1.4211 1.5168 1.42 1.4211 1.5169 1.4088 1.0949 1.4087 1.0949 1.4063 1.0948 1.4063 1.0948 1.0965 1.0965 1.0965 1.0965 1.4472 1.447 1.104 1.104 1.1077 1.104 1.1077 1.104 1.3888 1.0923 1.389 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 24 3 2 10 10 12 11 11 13 14 14 16 15 15 17 6 6 14 7 7 15 6 6 16 7 7 17 8 8 10 9 9 11 8 8 12 9 9 13 4 4 6 5 5 7 8 8 8 34 34 35 9 9 9 37 37 38 18 18 24 19 19 25 1 1 2 1 1 3 1 2 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 24 25 12 18 18 13 19 19 16 20 20 17 21 21 14 26 26 15 27 27 16 28 28 17 29 29 10 30 30 11 31 31 12 32 32 13 33 33 6 22 22 7 23 23 34 35 36 35 36 36 37 38 39 38 39 39 24 40 40 25 41 41 2 22 22 3 23 23 104.0796 95.8571 95.8492 118.4679 123.1229 118.409 118.4785 123.1634 118.3578 118.0131 121.0002 120.9775 118.0176 120.95 121.0238 120.5236 120.7761 118.7001 120.5074 120.7533 118.7391 120.7045 118.1333 121.1619 120.7085 118.143 121.1481 121.1965 119.3131 119.4903 121.2026 119.3161 119.4813 121.0932 119.3219 119.5849 121.0845 119.3226 119.5928 119.5257 118.5038 121.9706 119.4868 118.4711 122.042 111.542 111.6585 110.8013 108.2028 107.1691 107.2547 111.6234 110.8037 111.5593 107.2398 108.2085 107.1949 118.4968 121.3942 120.109 118.441 121.4006 120.1583 122.1022 116.3582 121.5396 122.1104 116.4128 121.4768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 25 25 24 24 24 3 3 2 2 12 12 18 18 10 10 18 18 10 10 12 12 13 13 19 19 11 11 19 19 11 11 13 13 16 16 20 20 14 14 20 20 14 14 14 16 16 16 17 17 21 21 15 15 21 21 15 15 15 17 17 17 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 4 4 6 6 5 5 7 7 18 18 40 40 19 19 41 1 1 1 1 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 24 24 25 25 3 24 24 25 25 10 10 10 10 12 12 12 12 18 18 18 18 11 11 11 11 13 13 13 13 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 20 20 15 15 15 15 17 17 17 17 21 21 21 21 21 21 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 22 3 23 25 1 22 1 23 14 26 14 26 16 28 16 28 4 22 4 22 15 27 15 27 17 29 17 29 5 23 5 23 10 30 10 30 12 32 12 32 34 35 36 34 35 36 11 31 11 31 13 33 13 33 37 38 39 37 38 39 8 30 8 30 9 31 9 31 8 32 8 32 9 33 9 33 24 40 24 40 25 41 25 41 1 2 1 2 1 3 1 0.3837 -179.7165 -0.0984 179.8552 0.2782 -0.4102 179.6951 -0.1121 179.9366 -0.072 179.7437 -179.9748 -0.159 0.0398 -179.7704 179.9472 0.137 -179.6932 0.3754 0.404 -179.5274 -0.0305 179.8096 -179.8547 -0.0146 0.0093 -179.7531 179.842 0.0796 -179.4575 0.7011 0.7181 -179.1232 0.353 -179.5929 -178.5514 1.5028 -0.3852 179.583 178.5194 -1.5124 -149.7872 -28.5813 90.9082 31.3411 152.5469 -87.9636 0.3313 -179.6134 -178.6091 1.4463 -0.3524 179.5718 178.5872 -1.4887 -29.5865 89.8626 -150.7872 151.5051 -89.0458 30.3044 -0.1289 179.8168 -179.9484 -0.0027 -0.1444 179.8001 -179.9877 -0.0431 0.194 -179.7741 179.9984 0.0303 0.1873 -179.7367 179.9424 0.0185 0.1309 -179.8262 -179.937 0.1059 -0.0199 -179.8687 179.823 -0.0258 -179.893 0.0074 0.0647 179.9651 -179.8948 0.0591 -0.0441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.4077999999997 AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.3,25.3/rA:41SS3S3OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035994 0.000000 3.036040 2.115927 0.000000 4.296674 2.034678 4.148065 0.000000 4.296451 4.147570 2.034186 6.174823 0.000000 5.295386 4.161856 6.216307 2.376777 8.238180 0.000000 5.295432 6.216001 4.161513 8.238367 2.376783 10.076414 0.000000 7.949241 6.943276 9.020467 5.026341 11.046717 2.812550 12.877148 0.000000 7.949384 9.020135 6.942894 11.046886 5.026339 12.877177 2.812550 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2.428175 14.516622 0.000000 4.016637 2.716275 4.744820 1.258541 6.763825 1.475209 8.616851 4.287292 11.422520 2.519810 9.311972 2.479547 9.495131 3.792069 10.703910 3.766232 10.863546 0.000000 4.016578 4.744561 2.716013 6.764048 1.258606 8.616843 1.475183 11.422486 4.287268 9.311789 2.519780 9.495279 2.479538 10.703749 3.792027 10.863652 3.766225 7.152728 0.000000 9.394332 8.427638 10.510225 6.488502 12.537673 4.304816 14.364841 1.492316 17.156054 3.794393 14.960421 3.792439 15.274308 2.513435 16.352699 2.513455 16.640170 5.779512 12.912173 0.000000 9.394463 10.509892 8.427259 12.537839 6.488525 14.364866 4.304815 17.156046 1.492314 14.960326 3.794344 15.274432 3.792486 16.352611 2.513373 16.640262 2.513520 12.912205 5.779486 18.639339 0.000000 2.725005 2.636311 4.250248 2.307861 6.144780 2.575556 7.717582 5.245208 10.479923 3.014725 8.252521 3.832534 8.739598 4.408308 9.644256 5.004179 10.064362 1.454695 6.299699 6.708828 11.954694 0.000000 2.725048 4.250168 2.636253 6.145136 2.307829 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10.835161 2.464302 13.451535 0.000000 5.543467 7.603524 5.500351 9.757695 3.723990 10.838640 1.421411 13.452528 2.464426 11.018628 0.000000 6.560367 5.222895 7.678364 2.811878 10.067865 1.421579 11.608164 2.462023 14.393946 2.442787 12.067388 0.000000 6.559912 7.673181 5.216909 10.067605 2.809962 11.605831 1.421556 14.390324 2.461846 12.061993 2.442991 12.668628 0.000000 6.916876 6.843987 9.000296 4.872849 11.160352 2.457393 12.215913 1.419824 14.799686 1.408802 12.355096 2.814678 13.456686 0.000000 6.922061 9.001099 6.842201 11.166371 4.872226 12.219945 2.457201 14.801376 1.419981 12.356047 1.408703 13.462402 2.814607 13.674625 0.000000 7.755208 6.621499 9.062768 4.218215 11.435031 2.457708 12.902585 1.421103 15.656754 2.817449 13.294342 1.406339 13.999462 2.435317 14.677211 0.000000 7.756230 9.058141 6.615734 11.435541 4.216247 12.901467 2.457692 15.654240 1.421071 13.290406 2.817765 14.000390 1.406289 14.672840 2.435482 15.315014 0.000000 4.090331 3.020522 5.329753 1.302645 7.653347 1.491139 9.111337 4.356400 11.891729 2.561211 9.569928 2.502279 10.195332 3.843903 10.967776 3.804152 11.514134 0.000000 4.089874 5.327688 3.017924 7.655622 1.302902 9.110351 1.490969 11.889151 4.356013 9.565229 2.561642 10.197025 2.501446 10.962745 3.843902 11.514651 3.803497 7.712207 0.000000 9.386090 8.863430 11.196449 6.580788 13.468474 4.382751 14.674356 1.516840 17.306744 3.855495 14.873341 3.853135 15.875376 2.556390 16.206118 2.557205 17.125800 5.872877 13.374423 0.000000 9.390019 11.194743 8.859523 13.472313 6.579469 14.676907 4.382615 17.307482 1.516864 14.873206 3.855179 15.879614 3.853419 16.205261 2.555914 17.128969 2.557783 13.377619 5.872558 18.727439 0.000000 2.732369 2.772114 4.593491 2.364479 6.719987 2.569694 7.926181 5.295456 10.642232 3.034328 8.269485 3.840305 9.094954 4.442600 9.653106 5.024938 10.365267 1.447249 6.593718 6.784794 12.107401 0.000000 2.732790 4.593527 2.771703 6.723677 2.364118 7.926074 2.570256 10.639920 5.296745 8.265426 3.036496 9.097265 3.840015 9.648453 4.444609 10.366105 5.025323 6.595034 1.447047 12.104383 6.786119 5.367020 0.000000 1.815903 1.780205 3.213540 2.732577 5.344548 3.818967 6.676465 6.628906 9.455381 4.420632 7.150267 4.939019 7.786997 5.827760 8.553381 6.227564 9.089190 2.437499 5.292888 8.131668 10.944037 1.388845 4.159047 0.000000 1.815351 3.213556 1.780529 5.348025 2.730734 6.676261 3.818868 9.453590 6.629491 7.146318 4.422817 7.789363 4.937295 8.549229 5.829715 9.090311 6.226604 5.293853 2.436751 10.941741 8.132413 4.158401 1.389000 2.863019 0.000000 4.872656 5.438462 7.281424 4.102676 9.273560 2.193483 10.152550 3.443702 12.680830 1.094873 10.227596 3.445115 11.432171 2.159844 11.533074 3.912050 12.608838 2.813277 8.957769 4.715539 14.071055 2.722021 7.598984 4.071140 6.589383 0.000000 4.879013 7.285112 5.439500 9.281787 4.103180 10.157847 2.193368 12.683117 3.444140 10.229242 1.094911 11.439182 3.445163 11.533489 2.160212 12.614163 3.912418 8.964558 2.813706 14.072388 4.715446 7.605168 2.724658 6.595493 4.074520 9.386112 0.000000 6.721753 4.873896 7.373330 2.434636 9.809498 2.164971 11.529356 3.459053 14.362139 3.427151 12.110958 1.094776 12.500306 3.909313 13.517609 2.183966 13.864560 2.669756 10.076972 4.739513 15.865979 4.114816 9.091202 4.974992 7.733611 4.342987 11.568305 0.000000 6.719110 7.365530 4.866053 9.806522 2.432116 11.524481 2.165044 14.356461 3.458802 12.103162 3.427380 12.497957 1.094760 13.509747 3.909226 13.861500 2.183762 10.072517 2.668720 15.859785 4.739875 9.086122 4.113643 7.728576 4.971783 11.558887 4.342997 12.237335 0.000000 7.343637 7.661256 9.685075 5.845998 11.737399 3.446537 12.610559 2.177784 15.092052 2.169806 12.630783 3.911199 13.901432 1.096537 13.905901 3.431229 15.064353 4.727864 11.430987 2.759590 16.455651 5.091704 10.064933 6.474798 9.062352 2.474394 11.748354 5.005795 14.032683 0.000000 7.350598 9.687742 7.660662 11.745455 5.845667 12.616829 3.446364 15.095697 2.177963 12.634086 2.169625 13.909124 3.911135 13.908054 1.096543 15.070604 3.431389 11.438292 4.728058 16.458410 2.758760 10.071956 5.094245 9.068604 6.477779 11.750452 2.474819 14.042392 5.005715 14.055357 0.000000 8.709534 7.304766 9.788668 4.855024 12.199841 3.447093 13.775921 2.179029 16.562123 3.913970 14.229637 2.168616 14.826328 3.431080 15.621950 1.096538 16.163770 4.670441 12.360632 2.760543 18.046561 5.979516 11.265411 7.107538 9.957062 5.008576 13.584616 2.514271 14.631662 4.340472 16.050114 0.000000 8.709577 9.782284 7.297757 12.198545 4.852664 13.773316 3.447083 16.558399 2.178977 14.224424 3.914246 14.825757 2.168624 15.616423 3.431211 16.162418 1.096498 12.358476 4.669625 18.042220 2.761485 11.263102 5.979503 9.954478 7.105810 13.578119 5.008905 14.633114 2.514096 16.042844 4.340603 16.979655 0.000000 10.062042 9.275249 11.674404 6.908511 14.000683 4.903302 15.317724 2.179324 17.996631 4.609631 15.581517 4.113257 16.480965 3.425881 16.931925 2.728318 17.758783 6.360428 13.981825 1.104021 19.434997 7.401105 12.754184 8.704523 11.546517 5.545205 14.814076 4.831945 16.412656 3.747173 17.223963 2.527319 18.649311 0.000000 9.604158 9.394316 11.640040 7.219106 13.838125 4.904695 14.899775 2.180740 17.457140 4.109877 15.004402 4.614862 16.146667 2.718967 16.305158 3.436404 17.357170 6.379347 13.653404 1.103974 18.845554 7.123807 12.335070 8.500167 11.240225 4.790882 14.153917 5.575067 16.196875 2.507938 16.491492 3.762703 18.305542 1.788600 0.000000 9.812734 9.293892 11.616893 7.023175 13.881026 4.874453 15.079566 2.172808 17.700562 4.352649 15.272463 4.335233 16.278250 3.093652 16.598769 3.073333 17.524003 6.336021 13.785986 1.107675 19.117564 7.237256 12.518503 8.572186 11.363609 5.173391 14.469998 5.175493 16.263223 3.210459 16.843994 3.175156 18.438961 1.779828 1.780771 0.000000 9.608758 11.637004 9.388877 13.840329 7.215657 14.900973 4.903457 17.455777 2.180344 15.003551 4.110968 16.148581 4.612020 16.303121 2.721429 17.357722 3.433374 13.655524 6.377736 18.843144 1.104000 12.337783 7.124828 11.242130 8.500347 14.152760 4.793630 16.200281 5.571231 16.487981 2.513595 18.306663 3.758294 19.596977 18.920348 19.201906 0.000000 9.815693 11.619474 9.293764 13.889941 7.025709 15.086496 4.874958 17.706690 2.172864 15.275282 4.347294 16.288705 4.341462 16.601512 3.085727 17.533765 3.081720 13.793146 6.337043 19.123442 1.107680 12.523781 7.237969 11.368051 8.573757 14.469830 5.165357 16.276645 5.184612 16.843809 3.196452 18.451081 3.189432 19.805670 19.210264 19.567480 1.780624 0.000000 10.065921 11.669711 9.269087 14.001087 6.905647 15.317315 4.903408 17.994137 2.179521 15.579201 4.611988 16.481405 4.111208 16.928683 3.428890 17.758077 2.725240 13.982166 6.359888 19.431577 1.103968 12.755230 7.402841 11.546962 8.704702 14.811443 5.548929 16.414523 4.828581 17.219379 3.751854 18.649230 2.521062 20.127832 19.596075 19.796087 1.788642 1.780084 0.000000 2.826571 3.779865 5.303247 3.357500 7.217352 2.825416 8.123193 5.181863 10.713690 2.738953 8.279813 4.231637 9.382886 4.096081 9.620794 5.209855 10.580688 2.221378 6.901006 6.594269 12.134576 1.092271 5.559195 2.154980 4.526517 2.062993 7.501999 4.739729 9.496193 4.536747 9.924863 6.249605 11.535493 7.321333 6.783220 7.040480 12.277339 12.543586 12.844391 0.000000 2.828579 5.304507 3.779981 7.222004 3.357305 8.123921 2.826660 10.711395 5.184835 8.276482 2.742227 9.385593 4.232513 9.616391 4.099653 10.581605 5.211775 6.903551 2.221244 12.131384 6.597251 5.560792 1.092248 4.528784 2.155624 7.496705 2.066881 9.501594 4.739645 9.917927 4.540919 11.537689 6.251202 12.842546 12.273883 12.539315 6.786918 7.040495 7.325749 5.537618 0.000000 0.7190008 0.0478285 0.0448715 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 94098 LenC2= 12436 LenP2D= 37208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2114.20982687217 -2113.45020291838 0.759623953796 -2114.38168173047 -0.931478812088 -2114.63774026915 -0.256058538682 -2114.76807791171 -0.130337642568 -2114.81038162766 -0.042303715942 -2114.81335835111 -0.002976723453 -2114.81415472881 -0.000796377702 -2114.81422270715 -0.000067978342 -2114.81422695839 -0.000004251235 -2114.81431288592 -0.000085927530 -2114.81432014677 -0.000007260855 -2114.81431279984 0.000007346932 -2114.81432202843 -0.000009228585 -2114.81432243985 -0.000000411424 -2114.81432244752 -0.000000007674 -2114.81432244901 -0.000000001489 -2114.81432244902 -0.000000000009 -2114.81432244911 -0.000000000083 -2114.81432244917 -0.000000000065 -2114.81432245 20 2.109311478638e+03 -9.679028689097e+03 3.106555203164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08048385e-02 -1.93905946e-01 1.78283202e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000971759 -0.003716178 0.034040114 0.018898416 0.001557906 -0.032917067 -0.017080464 0.005710731 -0.033650226 0.032330141 0.001662302 -0.045877242 -0.029775265 0.008424358 -0.046768829 -0.007197875 0.000872815 -0.000235349 0.007226443 -0.000880630 0.000027697 0.007146795 0.000750518 0.001904701 -0.007268716 -0.001076952 0.001278048 -0.005298522 -0.000867274 0.008117586 0.004801081 -0.000894978 0.008409665 -0.004222266 0.001331551 -0.011696507 0.004847645 0.001178588 -0.011471691 0.000191497 -0.000408204 0.003805570 -0.000372484 -0.000409184 0.003805131 -0.000060181 0.000386969 -0.003287920 0.000267754 0.000304779 -0.003320974 0.021311003 -0.007792089 0.049879655 -0.024057354 -0.002998109 0.049034765 0.012923892 -0.001436500 0.001512966 -0.013058159 0.001190906 0.001096527 0.031409367 -0.004086895 0.005127272 -0.031644200 0.003071489 0.004146962 0.009350554 -0.000818729 -0.001833856 -0.009155331 0.001241964 -0.002060323 -0.000293461 -0.000202650 0.002509526 0.000131998 -0.000334642 0.002544946 -0.001644069 0.000183777 0.000852333 0.001593191 -0.000362400 0.000899705 0.002819122 -0.000516252 0.004524255 -0.003029550 -0.000466163 0.004369921 0.003726183 0.000361488 -0.003372244 -0.003533909 0.000395182 -0.003554034 0.000885658 0.001285871 -0.003555486 0.000043804 0.000504504 0.004039511 0.002030878 -0.004121524 -0.000152666 -0.000254143 -0.001374896 0.003813605 -0.001994130 0.004050398 0.000640642 -0.000677466 -0.000473611 -0.003793850 -0.001689185 -0.000410876 0.005584834 0.001343068 -0.000817361 0.005582330 0.049879655 0.012757955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2114.90230870296 -2114.90239193326 -0.000083230292 -2114.90238848800 0.000003445251 -2114.90239255272 -0.000004064713 -2114.90239244766 0.000000105055 -2114.90239267978 -0.000000232116 -2114.90239271191 -0.000000032136 -2114.90239271242 -0.000000000507 -2114.90239271254 -0.000000000121 -2114.90239271259 -0.000000000043 -2114.90239271 10 2.106992382492e+03 -9.493671872253e+03 3.015167261241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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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AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:41SS1S1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283894 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H16O2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.4077999999997 0 1 AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:41SS1S1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16349.inp" -scrdir="/scratch/" chk=000283894-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283894 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 32 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000051 0.109349 0.027103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345964e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.6098591725 306 700 306 100 100 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 41 41 41 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 0 368.4077999999997 AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:41SS1S1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.146827 0.000000 3.146750 2.499885 0.000000 4.546165 2.452079 4.946313 0.000000 4.543903 4.941633 2.447272 7.377130 0.000000 5.297916 4.501609 6.815375 2.415550 9.114994 0.000000 5.299132 6.813449 4.498478 9.117744 2.415142 10.474853 0.000000 7.935868 7.351306 9.680319 5.098415 11.959644 2.866124 13.207720 0.000000 7.939329 9.678411 7.347369 11.963076 5.096962 13.209559 2.865945 15.871730 0.000000 5.538814 5.501143 7.602150 3.723811 9.751554 1.421305 10.835161 2.464302 13.451535 0.000000 5.543467 7.603523 5.500351 9.757695 3.723991 10.838640 1.421411 13.452527 2.464426 11.018628 0.000000 6.560367 5.222895 7.678364 2.811878 10.067865 1.421580 11.608164 2.462023 14.393946 2.442787 12.067388 0.000000 6.559912 7.673181 5.216910 10.067606 2.809962 11.605831 1.421556 14.390323 2.461845 12.061993 2.442991 12.668628 0.000000 6.916875 6.843987 9.000296 4.872849 11.160352 2.457393 12.215912 1.419824 14.799685 1.408802 12.355095 2.814679 13.456686 0.000000 6.922062 9.001100 6.842201 11.166371 4.872227 12.219945 2.457201 14.801376 1.419981 12.356047 1.408704 13.462402 2.814606 13.674625 0.000000 7.755208 6.621499 9.062768 4.218215 11.435032 2.457708 12.902584 1.421102 15.656754 2.817448 13.294342 1.406339 13.999462 2.435317 14.677211 0.000000 7.756230 9.058141 6.615734 11.435541 4.216247 12.901467 2.457692 15.654239 1.421071 13.290406 2.817765 14.000391 1.406288 14.672840 2.435482 15.315014 0.000000 4.090331 3.020522 5.329753 1.302645 7.653347 1.491139 9.111336 4.356400 11.891729 2.561211 9.569928 2.502280 10.195332 3.843903 10.967776 3.804152 11.514134 0.000000 4.089875 5.327689 3.017924 7.655622 1.302903 9.110351 1.490968 11.889151 4.356012 9.565229 2.561641 10.197025 2.501446 10.962744 3.843901 11.514652 3.803496 7.712207 0.000000 9.386090 8.863430 11.196449 6.580788 13.468475 4.382752 14.674356 1.516840 17.306744 3.855496 14.873341 3.853135 15.875376 2.556391 16.206119 2.557205 17.125800 5.872877 13.374423 0.000000 9.390019 11.194742 8.859522 13.472313 6.579469 14.676906 4.382615 17.307481 1.516864 14.873205 3.855179 15.879614 3.853419 16.205260 2.555914 17.128969 2.557783 13.377619 5.872557 18.727439 0.000000 2.732368 2.772113 4.593491 2.364479 6.719987 2.569694 7.926180 5.295456 10.642231 3.034328 8.269484 3.840305 9.094953 4.442600 9.653106 5.024938 10.365267 1.447249 6.593718 6.784794 12.107401 0.000000 2.732791 4.593527 2.771703 6.723678 2.364119 7.926074 2.570256 10.639920 5.296744 8.265426 3.036496 9.097265 3.840015 9.648453 4.444610 10.366105 5.025323 6.595034 1.447047 12.104383 6.786119 5.367020 0.000000 1.815902 1.780205 3.213541 2.732577 5.344548 3.818966 6.676465 6.628905 9.455381 4.420631 7.150267 4.939019 7.786998 5.827760 8.553381 6.227564 9.089190 2.437499 5.292889 8.131668 10.944037 1.388845 4.159047 0.000000 1.815351 3.213556 1.780529 5.348025 2.730734 6.676261 3.818867 9.453590 6.629490 7.146317 4.422817 7.789363 4.937295 8.549229 5.829715 9.090311 6.226604 5.293853 2.436751 10.941741 8.132413 4.158401 1.389000 2.863019 0.000000 4.872656 5.438462 7.281425 4.102676 9.273560 2.193483 10.152550 3.443702 12.680830 1.094873 10.227596 3.445115 11.432171 2.159843 11.533075 3.912050 12.608839 2.813277 8.957770 4.715539 14.071056 2.722022 7.598985 4.071140 6.589383 0.000000 4.879014 7.285113 5.439501 9.281788 4.103182 10.157848 2.193368 12.683117 3.444140 10.229242 1.094911 11.439183 3.445163 11.533489 2.160212 12.614164 3.912418 8.964558 2.813706 14.072389 4.715445 7.605168 2.724658 6.595494 4.074520 9.386113 0.000000 6.721752 4.873896 7.373330 2.434636 9.809498 2.164970 11.529356 3.459053 14.362138 3.427150 12.110957 1.094775 12.500306 3.909313 13.517609 2.183967 13.864560 2.669756 10.076972 4.739513 15.865979 4.114816 9.091202 4.974991 7.733611 4.342987 11.568305 0.000000 6.719111 7.365530 4.866052 9.806523 2.432116 11.524481 2.165044 14.356461 3.458802 12.103162 3.427380 12.497958 1.094761 13.509747 3.909226 13.861500 2.183762 10.072517 2.668720 15.859785 4.739875 9.086122 4.113643 7.728576 4.971783 11.558888 4.342997 12.237335 0.000000 7.343637 7.661256 9.685076 5.845998 11.737399 3.446537 12.610559 2.177784 15.092052 2.169806 12.630783 3.911200 13.901432 1.096536 13.905902 3.431228 15.064353 4.727864 11.430987 2.759590 16.455651 5.091705 10.064933 6.474798 9.062352 2.474393 11.748355 5.005795 14.032683 0.000000 7.350599 9.687742 7.660662 11.745455 5.845668 12.616830 3.446364 15.095697 2.177963 12.634086 2.169625 13.909125 3.911135 13.908055 1.096543 15.070605 3.431388 11.438293 4.728058 16.458411 2.758760 10.071956 5.094245 9.068605 6.477779 11.750453 2.474819 14.042392 5.005715 14.055357 0.000000 8.709533 7.304765 9.788667 4.855023 12.199840 3.447093 13.775921 2.179029 16.562122 3.913970 14.229636 2.168616 14.826328 3.431080 15.621950 1.096538 16.163769 4.670440 12.360632 2.760544 18.046560 5.979516 11.265411 7.107537 9.957062 5.008576 13.584616 2.514270 14.631662 4.340472 16.050114 0.000000 8.709577 9.782284 7.297757 12.198546 4.852664 13.773315 3.447083 16.558398 2.178976 14.224423 3.914246 14.825757 2.168624 15.616422 3.431210 16.162418 1.096498 12.358476 4.669624 18.042220 2.761485 11.263101 5.979503 9.954479 7.105810 13.578119 5.008905 14.633114 2.514096 16.042844 4.340602 16.979655 0.000000 10.062041 9.275249 11.674404 6.908510 14.000683 4.903303 15.317724 2.179324 17.996631 4.609632 15.581517 4.113257 16.480966 3.425882 16.931925 2.728318 17.758783 6.360428 13.981826 1.104021 19.434997 7.401105 12.754184 8.704523 11.546518 5.545205 14.814077 4.831945 16.412656 3.747172 17.223963 2.527319 18.649311 0.000000 9.604158 9.394316 11.640041 7.219106 13.838125 4.904695 14.899775 2.180740 17.457140 4.109878 15.004402 4.614862 16.146667 2.718967 16.305158 3.436403 17.357170 6.379347 13.653404 1.103974 18.845554 7.123808 12.335070 8.500167 11.240226 4.790882 14.153918 5.575067 16.196875 2.507938 16.491492 3.762704 18.305542 1.788600 0.000000 9.812733 9.293891 11.616893 7.023175 13.881026 4.874453 15.079565 2.172808 17.700562 4.352650 15.272462 4.335232 16.278250 3.093652 16.598769 3.073332 17.524003 6.336021 13.785986 1.107675 19.117563 7.237256 12.518503 8.572186 11.363609 5.173391 14.469998 5.175493 16.263223 3.210459 16.843994 3.175156 18.438960 1.779828 1.780771 0.000000 9.608758 11.637004 9.388877 13.840330 7.215658 14.900973 4.903458 17.455776 2.180344 15.003550 4.110968 16.148581 4.612020 16.303120 2.721429 17.357722 3.433374 13.655524 6.377736 18.843144 1.104000 12.337783 7.124828 11.242131 8.500347 14.152760 4.793629 16.200280 5.571231 16.487981 2.513594 18.306663 3.758295 19.596977 18.920348 19.201906 0.000000 9.815693 11.619474 9.293764 13.889941 7.025710 15.086495 4.874958 17.706689 2.172864 15.275281 4.347294 16.288705 4.341461 16.601511 3.085727 17.533765 3.081720 13.793146 6.337042 19.123442 1.107680 12.523780 7.237969 11.368051 8.573757 14.469830 5.165356 16.276645 5.184612 16.843808 3.196451 18.451081 3.189432 19.805670 19.210264 19.567480 1.780624 0.000000 10.065921 11.669712 9.269087 14.001088 6.905648 15.317314 4.903409 17.994137 2.179521 15.579201 4.611988 16.481406 4.111207 16.928682 3.428889 17.758077 2.725240 13.982166 6.359888 19.431577 1.103968 12.755229 7.402841 11.546963 8.704702 14.811444 5.548929 16.414523 4.828581 17.219379 3.751853 18.649230 2.521062 20.127833 19.596076 19.796087 1.788642 1.780084 0.000000 2.826571 3.779865 5.303247 3.357500 7.217352 2.825417 8.123192 5.181863 10.713689 2.738953 8.279812 4.231637 9.382886 4.096081 9.620794 5.209855 10.580688 2.221379 6.901006 6.594270 12.134576 1.092271 5.559195 2.154979 4.526517 2.062994 7.501999 4.739729 9.496193 4.536748 9.924863 6.249606 11.535493 7.321334 6.783221 7.040480 12.277338 12.543585 12.844391 0.000000 2.828580 5.304507 3.779981 7.222005 3.357305 8.123922 2.826659 10.711395 5.184834 8.276482 2.742226 9.385594 4.232513 9.616391 4.099653 10.581606 5.211774 6.903551 2.221244 12.131385 6.597251 5.560792 1.092248 4.528785 2.155624 7.496706 2.066881 9.501594 4.739645 9.917927 4.540919 11.537689 6.251202 12.842546 12.273884 12.539315 6.786918 7.040494 7.325748 5.537618 0.000000 C20H16O2S3 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 0 368.4077999999997 AuxInfo=1/0/N:20,21,14,16,15,17,10,12,11,13,22,23,8,9,6,7,18,19,24,25,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,23.1,24.1/rA:41SS1S1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s7;s6;s7;s8s10;s9s11;s8s12;s9s13;s4s6;s5s7;s8;s9;s18;s19;s1s2s22;s1s3s23;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7190009 0.0478285 0.0448715 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= 18915 NPrTT= 94098 LenC2= 12436 LenP2D= 37208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.71D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2114.27717672103 -2112.31845451051 1.958722210516 -2113.79382452650 -1.475370015983 -2114.51058171327 -0.716757186777 -2114.68264861452 -0.172066901242 -2114.83876541388 -0.156116799362 -2114.88701707965 -0.048251665776 -2114.89902219227 -0.012005112611 -2114.90189798480 -0.002875792534 -2114.90224926736 -0.000351282562 -2114.90230528823 -0.000056020868 -2114.90231463479 -0.000009346565 -2114.90238917447 -0.000074539676 -2114.90237898825 0.000010186217 -2114.90238904902 -0.000010060765 -2114.90238933583 -0.000000286812 -2114.90239408850 -0.000004752670 -2114.90239482153 -0.000000733028 -2114.90239482914 -0.000000007611 -2114.90239482940 -0.000000000256 -2114.90239482952 -0.000000000125 -2114.90239482953 -0.000000000005 -2114.90239483 22 2.106992296894e+03 -9.493671345526e+03 3.015166794631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 402653184 MDV= 402460055 LenX= 402460055 LenY= 402365978 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 3.31D+03 3.52D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.44D+03 1.24D+01. 123 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.39D+01 7.16D-01. 123 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 9.08D-03 9.54D-03. 103 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.30D-06 1.28D-04. 26 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 2.33D-10 1.49D-06. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.95D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 623 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 394.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 800.417 -0.077 273.829 -1.379 0.528 108.401 1545.326 -0.224 705.018 -0.970 1.994 164.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4513.500S 2018-03-26T21:41:03.000+02:00 -88.14688 -88.12736 -88.12705 -18.76685 -18.76647 -9.99334 -9.99321 -9.98967 -9.98949 -9.93232 -9.93220 -9.92795 -9.92780 -9.92479 -9.92459 -9.92362 -9.92347 -9.91675 -9.91664 -9.91464 -9.91454 -9.91425 -9.91414 -9.90303 -9.90296 -7.74817 -7.72521 -7.72492 -5.77149 -5.76549 -5.75816 -5.74690 -5.74661 -5.74477 -5.74448 -5.73588 -5.73559 -0.94799 -0.94767 -0.81650 -0.79269 -0.79258 -0.76228 -0.72412 -0.72193 -0.70204 -0.69180 -0.68726 -0.68376 -0.66711 -0.63986 -0.63492 -0.58169 -0.56720 -0.56060 -0.56026 -0.53668 -0.51959 -0.49445 -0.48002 -0.46696 -0.46232 -0.43111 -0.42940 -0.42564 -0.41616 -0.41195 -0.40833 -0.39307 -0.38604 -0.38520 -0.38413 -0.38391 -0.37920 -0.37671 -0.37355 -0.37147 -0.36444 -0.35074 -0.34995 -0.34661 -0.34463 -0.33811 -0.32197 -0.32082 -0.32041 -0.31162 -0.30647 -0.30566 -0.28899 -0.28773 -0.25683 -0.24029 -0.23945 -0.23931 -0.23169 -0.22985 -0.21009 -0.20399 -0.20237 -0.11307 -0.11293 -0.10375 -0.05371 -0.05188 -0.04441 -0.04178 -0.03670 -0.00181 0.01377 0.02125 0.02319 0.05792 0.07776 0.08417 0.09235 0.09275 0.10259 0.10303 0.10962 0.12339 0.13392 0.13722 0.14063 0.14344 0.14801 0.15119 0.15318 0.15975 0.16067 0.16264 0.16890 0.18512 0.18551 0.19061 0.19723 0.20544 0.21769 0.22603 0.22966 0.23287 0.23806 0.23815 0.23896 0.25450 0.25480 0.25915 0.25971 0.26009 0.26921 0.28611 0.28869 0.30027 0.30049 0.30302 0.31041 0.31542 0.31990 0.32155 0.32670 0.32907 0.32970 0.33688 0.35411 0.35533 0.36146 0.36215 0.37132 0.37413 0.37576 0.37866 0.38775 0.38848 0.38953 0.40078 0.40116 0.40483 0.40982 0.41055 0.41590 0.41680 0.42285 0.42390 0.42839 0.43357 0.43528 0.43799 0.44771 0.45001 0.45243 0.45934 0.47849 0.48502 0.48598 0.49734 0.50040 0.51910 0.53196 0.53519 0.53549 0.54755 0.55111 0.56890 0.57659 0.58878 0.60152 0.60616 0.61098 0.62346 0.63071 0.64630 0.64911 0.65810 0.66316 0.66352 0.69093 0.71174 0.72047 0.73496 0.73847 0.75777 0.76402 0.76611 0.77249 0.78304 0.79838 0.83704 0.84627 0.87553 0.88147 0.90665 0.90949 0.91597 0.91842 0.93935 0.93999 0.95572 0.96532 0.97495 0.97547 0.98960 1.01027 1.01622 1.02003 1.03590 1.03635 1.05049 1.06493 1.07223 1.07617 1.07879 1.08805 1.11635 1.15236 1.16015 1.19898 1.21244 1.24956 1.25871 1.26385 1.28726 1.31088 1.31469 1.39753 1.40463 1.48467 1.48686 1.65693 1.66711 5.06284 5.07239 5.09263 5.09819 5.11432 5.12317 5.22741 5.24620 5.27056 7.36664 7.46064 7.48551 22.26238 22.29082 22.44139 22.44319 22.50496 22.50545 22.56225 22.56240 22.57911 22.57948 22.63645 22.63659 22.68286 22.68306 22.70160 22.70488 22.72265 22.73384 22.77733 22.78014 41.53414 41.53695 191.60161 191.72663 191.74891 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 S S S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.341498 0.207807 0.208633 -0.274018 -0.274606 0.315156 0.314610 0.439532 0.439343 -0.330473 -0.330874 -0.350858 -0.350232 -0.402725 -0.400715 -0.381086 -0.382772 0.193794 0.195057 -0.804997 -0.804923 -0.166532 -0.167494 -0.518081 -0.517848 0.218593 0.218736 0.277194 0.277287 0.233813 0.233798 0.235699 0.235808 0.229843 0.228049 0.241121 0.228182 0.241134 0.229733 0.236740 0.237072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S S O O C C C C C C C C C C C C C C C C C C C C 0.341498 0.207807 0.208633 -0.274018 -0.274606 0.315156 0.314610 0.439532 0.439343 -0.111880 -0.112138 -0.073664 -0.072946 -0.168911 -0.166917 -0.145388 -0.146964 0.193794 0.195057 -0.105984 -0.105874 0.070208 0.069578 -0.518081 -0.517848 0.00000 1.09763413e-02 -2.38655371e+00 2.43199814e-03 8.00417026e+02 -7.68812468e-02 2.73828944e+02 -1.37939152e+00 5.27712547e-01 1.08400604e+02 -22.4662 -16.5586 -3.7210 -3.4612 -0.9384 -0.0011 0.0007 0.0022 15.1258 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.4365 -16.4895 15.0965 19.9534 27.0740 32.8173 35.1646 68.8898 70.0380 90.7590 135.2436 143.5074 148.3662 151.9406 173.0643 173.5446 189.6086 241.4107 289.8477 293.8002 298.6897 334.4940 337.3869 347.1622 360.5190 370.5195 401.9541 402.0118 439.6600 451.9308 460.7153 463.9592 466.5251 507.3881 507.5021 566.6772 576.8015 634.5208 634.5708 635.2459 641.4189 677.3586 678.4666 726.5091 728.3534 767.1206 769.6491 807.1626 812.1359 813.4093 818.3752 833.5527 833.7066 862.6996 862.8121 909.5983 945.9077 962.4857 962.6373 986.7354 986.8873 998.6356 998.6909 1009.5342 1009.9950 1046.8360 1046.9360 1067.5762 1068.6863 1127.2906 1127.7025 1195.6213 1197.0442 1223.9506 1224.7914 1246.1053 1249.7659 1305.3156 1306.8479 1335.9600 1345.8027 1361.9627 1367.5927 1394.0674 1396.9145 1397.0685 1403.3058 1423.2491 1433.0374 1469.0900 1470.1067 1472.2135 1472.2704 1494.9746 1503.1712 1513.6939 1521.1086 1577.7354 1578.3262 1620.2593 1620.4985 2976.4671 2976.5070 3058.2948 3058.3753 3088.9036 3089.0499 3124.9119 3124.9914 3128.7148 3129.0897 3151.9644 3152.1678 3163.2261 3163.3800 3172.9510 3173.2487 1.0143 1.0142 6.6964 3.8777 4.9704 6.3776 5.6681 5.8642 6.3227 5.9686 7.6041 4.7720 5.4472 8.9716 5.9573 9.7829 12.3538 6.7610 4.5734 4.7198 5.7358 4.7396 8.5889 5.0487 4.4804 18.8341 2.7880 2.7895 13.3835 6.0563 4.2082 5.6497 5.0587 3.5228 3.6197 6.9276 7.0049 6.8564 6.9261 6.7916 6.2546 3.0010 3.2176 2.3277 2.3683 6.1734 5.8665 1.5445 1.5273 6.6658 6.7854 1.6178 1.6150 1.3689 1.3705 7.1576 7.0101 1.3674 1.3667 1.4106 1.4099 1.3647 1.3638 3.0849 3.0533 1.5906 1.5910 3.0397 2.8926 1.3314 1.3339 1.1249 1.1241 3.0580 3.1878 1.6229 1.6751 1.5352 1.4321 2.7364 2.8971 4.6211 4.5127 7.4656 1.2312 1.2313 5.7824 3.7123 4.4161 1.1371 1.1516 1.0570 1.0573 3.9627 3.1459 3.1999 4.4655 6.0394 6.0737 6.2508 6.2638 1.0391 1.0391 1.0943 1.0943 1.1000 1.1000 1.0880 1.0880 1.0895 1.0895 1.0955 1.0955 1.0954 1.0954 1.0913 1.0914 0.0003 0.0002 0.0009 0.0009 0.0021 0.0040 0.0041 0.0164 0.0183 0.0290 0.0819 0.0579 0.0706 0.1220 0.1051 0.1736 0.2617 0.2322 0.2264 0.2400 0.3015 0.3124 0.5760 0.3585 0.3431 1.5234 0.2654 0.2656 1.5242 0.7288 0.5263 0.7165 0.6487 0.5343 0.5493 1.3107 1.3731 1.6264 1.6432 1.6148 1.5161 0.8112 0.8726 0.7239 0.7402 2.1404 2.0474 0.5929 0.5935 2.5985 2.6775 0.6623 0.6614 0.6002 0.6011 3.4891 3.6955 0.7463 0.7462 0.8092 0.8090 0.8019 0.8014 1.8524 1.8351 1.0270 1.0275 2.0412 1.9464 0.9968 0.9994 0.9474 0.9491 2.6991 2.8175 1.4848 1.5415 1.5412 1.4410 2.8775 3.0916 5.0504 4.9728 8.5483 1.4155 1.4160 6.7090 4.4306 5.3432 1.4459 1.4664 1.3498 1.3503 5.2180 4.1881 4.3197 6.0875 8.8575 8.9145 9.6684 9.6913 5.4237 5.4239 6.0303 6.0305 6.1837 6.1843 6.2597 6.2603 6.2835 6.2850 6.4126 6.4132 6.4576 6.4583 6.4733 6.4749 0.5828 0.5651 0.0003 0.0131 0.9032 0.0536 0.5154 5.6117 15.0326 0.0020 0.0430 0.0033 0.1783 3.4942 0.6363 140.9902 0.0008 3.4628 7.5317 0.0030 0.4412 15.6057 0.0347 94.0443 0.6752 20.7066 0.0212 0.0822 0.4888 3.2099 1.3377 0.0690 0.0832 8.7624 37.7126 1.3164 161.3472 0.0579 0.5625 25.3526 0.9747 5.2042 0.0023 1.6112 0.0693 25.8691 4.8001 147.5647 0.0369 2.4506 5.0571 8.2733 20.3656 10.8173 2.5587 17.6202 12.4775 1.5391 1.7008 0.6776 0.8145 1.7691 2.3102 30.7319 0.7814 62.7610 2.8908 13.4194 0.3605 44.8342 14.6779 153.4837 4.1030 49.0806 3.5325 263.4271 29.8796 46.0563 2.0067 84.3499 0.2400 0.2772 13.0795 85.2826 13.0086 20.2651 0.5931 100.1749 35.9470 94.3815 31.9712 17.6262 10.9936 1137.6201 32.8633 463.2904 39.8158 34.8999 4.9031 161.2363 22.4062 61.2018 11.9768 24.0640 22.1169 15.4042 15.9004 16.5804 17.4054 37.3308 27.9933 12.4224 13.3222 7.8424 6.5806 2.9365 0.9669 16 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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