Gaussian 09 GINC-KIMIK2023 CBGUSER 000187726 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.2719999999997 0 1 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7581.inp" -scrdir="/scratch/" chk=000187726.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187726 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 32 16 16 16 16 16 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 3 4 7 14 8 10 25 26 25 9 11 9 10 27 28 29 30 31 12 13 32 15 16 33 34 35 17 18 19 36 20 37 21 25 22 38 23 39 23 40 24 41 24 42 43 44 45 46 47 1.4551 1.4487 1.7177 1.7401 1.4667 1.4635 1.3685 1.4573 1.2079 1.483 1.4949 1.5204 1.5033 1.0953 1.116 1.1233 1.0879 1.0875 1.5249 1.5259 1.1298 1.4034 1.4006 1.106 1.0962 1.0974 1.3991 1.3977 1.3976 1.088 1.3976 1.0981 1.3979 1.5046 1.401 1.1013 1.3985 1.0881 1.3983 1.089 1.4012 1.0907 1.3957 1.0906 1.088 1.0911 1.0935 1.0939 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 3 3 4 4 7 25 1 1 9 2 2 9 9 10 7 7 7 8 8 28 2 2 8 8 30 7 7 7 12 12 13 11 11 15 11 11 11 33 33 34 1 1 17 12 12 19 12 12 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 5 5 6 5 5 5 45 45 46 1 1 1 1 1 1 5 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 7 14 7 14 14 26 9 11 11 9 27 10 27 27 8 28 29 28 29 29 30 31 30 31 31 12 13 32 13 32 32 15 16 16 33 34 35 34 35 35 17 18 18 19 36 36 20 37 37 21 25 25 22 38 38 23 39 39 23 40 40 24 41 41 24 42 42 20 43 43 22 44 44 6 17 17 45 46 47 46 47 47 118.8597 109.5617 108.8122 106.3809 109.1774 102.8588 116.2097 116.682 123.3971 114.7678 115.532 112.7231 119.8774 115.9818 120.0858 109.3692 111.6312 110.833 109.4609 110.0236 105.4596 114.12 114.183 121.1286 120.8232 114.3647 112.0369 111.5125 105.4844 111.679 108.4427 107.3323 118.8555 121.6893 119.4547 113.6136 112.5595 110.5422 106.734 105.6554 107.2953 122.2978 118.3752 119.3201 120.2645 120.2862 119.4476 120.1815 120.0057 119.8128 120.7876 121.4715 117.736 120.2817 120.641 119.0773 120.0902 119.9252 119.9845 120.2431 119.6973 120.0595 119.5044 120.3555 120.14 120.0202 119.5944 120.3854 119.7657 120.1102 120.1241 120.0852 119.7061 120.2087 123.9484 108.5157 127.3685 110.4469 102.543 107.3963 112.5199 111.3724 112.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3 3 4 4 14 14 3 3 4 4 7 7 26 26 25 25 25 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 10 10 10 27 27 27 9 9 27 27 7 7 13 13 32 32 7 7 7 12 12 12 32 32 32 11 11 16 16 11 11 15 15 1 1 18 18 1 1 17 17 12 12 36 36 12 12 37 37 14 14 25 25 14 14 21 21 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 7 7 14 14 14 14 14 14 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 11 9 11 9 11 17 18 17 18 17 18 6 17 45 46 47 8 28 29 8 28 29 12 13 32 12 13 32 7 28 29 7 28 29 7 28 29 30 31 30 31 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 25 21 25 22 38 22 38 23 39 23 39 23 40 23 40 24 41 24 41 5 6 5 6 24 42 24 42 20 43 20 43 19 43 19 43 22 44 22 44 21 44 21 44 139.9325 -13.3128 10.2632 -142.9821 -104.4643 102.2904 1.3408 -177.6952 132.5147 -46.5212 -114.8002 66.1638 -15.1729 169.2291 49.5439 169.6564 -72.083 114.8358 -123.8777 -6.6382 -89.615 31.6714 148.911 84.6325 -41.3763 -157.5744 -69.0731 164.9181 48.7199 -96.1675 141.2412 25.7943 -163.6293 73.7794 -41.6675 38.9857 -83.6057 160.9475 2.2784 -154.875 158.7319 1.5785 108.9026 -71.348 -125.1795 54.5699 -7.1118 172.6376 67.7979 -53.6615 -173.6259 -58.4077 -179.8671 60.1685 -177.1381 61.4025 -58.5619 179.8863 0.3773 0.1312 -179.3778 -179.958 0.1078 -0.2101 179.8557 -179.2768 1.5429 -0.2496 -179.43 179.4128 -0.6333 0.3474 -179.6986 0.0442 -179.8672 179.5574 -0.3541 0.1142 -179.8643 -179.9515 0.07 0.0031 179.9257 179.2132 -0.8642 -86.8319 97.7632 93.9636 -81.4412 -0.2 179.7987 179.8453 -0.156 -0.1412 179.9339 179.7702 -0.1547 0.0623 179.9872 -179.9592 -0.0343 0.1475 -179.9689 -179.7753 0.1083 -0.0498 -179.9328 179.9515 0.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17884 LenP2D= 54836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.64D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00323 0.00330 0.00424 0.00502 0.00690 0.00969 0.01372 0.01462 0.01532 0.01745 0.01877 0.02065 0.02085 0.02090 0.02095 0.02105 0.02109 0.02111 0.02112 0.02113 0.02115 0.02116 0.02121 0.02126 0.02152 0.02218 0.02436 0.02804 0.03073 0.04094 0.04554 0.04720 0.05023 0.05291 0.05476 0.05506 0.05857 0.05895 0.06749 0.07991 0.09327 0.10211 0.10570 0.10744 0.12382 0.12704 0.13675 0.13845 0.15542 0.15565 0.15734 0.15875 0.15986 0.15989 0.15994 0.16000 0.16000 0.16001 0.16001 0.16003 0.16015 0.16017 0.16031 0.16090 0.16190 0.16439 0.18194 0.19357 0.19572 0.20282 0.21504 0.21615 0.22002 0.22018 0.22251 0.22694 0.23433 0.23576 0.23959 0.24851 0.25198 0.25550 0.26264 0.28250 0.28819 0.28986 0.29770 0.29959 0.30527 0.31362 0.31573 0.31951 0.32073 0.32466 0.32781 0.33321 0.33657 0.33775 0.33939 0.33978 0.34091 0.34207 0.34360 0.34382 0.34669 0.34725 0.34738 0.34865 0.34957 0.35019 0.35038 0.35046 0.35102 0.35424 0.35674 0.37680 0.40250 0.41024 0.41651 0.41748 0.43073 0.44559 0.45390 0.45496 0.45583 0.45904 0.45917 0.46063 0.46824 0.50709 0.56330 0.59247 0.93101 0.97741 RFO step: Lambda=-6.58513136D-08. 1 2 3 0.00125763 0.00000219 0.00000000 0.00000217 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.09357 3.07882 3.62443 3.62783 2.85813 2.85452 2.61841 2.79915 2.36556 2.80382 2.84597 2.87325 2.83294 2.07663 2.09837 2.09093 2.07319 2.07235 2.90458 2.92054 2.10282 2.68013 2.68280 2.08117 2.08716 2.08552 2.66929 2.65354 2.67233 2.07602 2.66887 2.07212 2.68060 2.83642 2.67412 2.06785 2.67023 2.07102 2.67448 2.07111 2.66559 2.06887 2.67126 2.06867 2.07091 2.06906 2.08324 2.07543 2.08343 2.08311 1.95734 1.90119 1.84490 1.92020 1.72273 2.03915 1.93540 2.07026 2.03429 2.02472 1.96084 2.11290 2.03145 2.05555 1.91030 1.95824 1.88518 1.91075 1.91756 1.88132 1.99780 2.00319 2.07649 2.09015 2.02523 2.01940 1.96389 1.77146 1.97261 1.86274 1.85022 2.07837 2.13079 2.07394 1.95408 1.92802 1.89942 1.90210 1.88770 1.89107 2.10132 2.03293 2.14843 2.11147 2.08586 2.08581 2.09828 2.08513 2.09977 2.04974 2.17991 2.05295 2.06286 2.10690 2.11322 2.09146 2.09432 2.09739 2.10464 2.08629 2.09225 2.10667 2.06031 2.11603 2.09882 2.07982 2.10443 2.08656 2.09796 2.09866 2.09722 2.08945 2.09646 2.18241 1.91464 2.18336 1.92721 1.83152 1.88456 1.95059 1.92916 1.93748 2.12855 -0.29540 -0.16869 -2.59264 -2.15407 1.70517 -0.54194 2.56635 1.77188 -1.40302 -2.58590 0.52239 -0.23219 2.98613 0.78861 2.89316 -1.32235 2.36864 -1.78979 0.28134 -1.47445 0.65031 2.72143 1.52080 -0.78350 -2.75388 -0.86366 3.11523 1.14485 -1.18341 2.94670 0.88386 -2.39501 1.73510 -0.32774 1.18320 -0.96988 -3.03271 0.01606 -2.66213 2.71524 0.03705 1.99566 -1.16070 -1.98730 1.13952 0.03978 -3.11658 1.26483 -0.85852 -2.93260 -1.06245 3.09739 1.02330 -3.09695 1.06289 -1.01120 3.12167 -0.01006 -0.00564 -3.13738 -3.12491 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0.00003 0.00001 0.00005 0.00004 -0.00003 -0.00008 0.00004 0.00009 0.00004 -0.00001 -0.00009 -0.00004 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 -0.00006 0.00005 0.00016 -0.00026 -0.00002 0.00007 -0.00002 -0.00035 -0.00031 -0.00023 -0.00019 -0.00029 -0.00025 0.00002 0.00002 0.00005 0.00006 0.00004 0.00004 -0.00030 -0.00014 -0.00305 -0.00295 -0.00301 0.00006 0.00007 0.00003 0.00007 0.00008 0.00004 0.00006 0.00006 0.00005 0.00012 0.00011 0.00011 0.00047 0.00051 0.00046 0.00049 0.00053 0.00048 0.00049 0.00053 0.00048 -0.00006 0.00010 -0.00005 0.00011 0.00043 0.00028 0.00049 0.00034 0.00042 0.00027 -0.00001 -0.00003 -0.00004 -0.00010 -0.00012 -0.00013 -0.00001 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0.00012 -0.00003 0.00007 -0.00003 -0.00004 -0.00010 -0.00008 -0.00003 -0.00002 -0.00001 0.00010 0.00019 0.00014 0.00001 -0.00014 -0.00017 -0.00006 -0.00009 0.00008 0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00002 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00006 0.00007 -0.00003 -0.00002 0.00005 -0.00005 0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00009 -0.00002 -0.00008 0.00005 0.00017 -0.00031 0.00001 0.00005 0.00003 -0.00056 -0.00044 -0.00044 -0.00032 -0.00049 -0.00038 0.00029 0.00037 0.00051 0.00060 0.00043 0.00051 -0.00049 -0.00031 -0.00361 -0.00347 -0.00350 -0.00035 -0.00032 -0.00041 -0.00051 -0.00048 -0.00058 -0.00005 -0.00017 -0.00016 0.00017 0.00006 0.00007 0.00068 0.00066 0.00082 0.00068 0.00066 0.00081 0.00068 0.00066 0.00082 0.00008 -0.00010 0.00011 -0.00007 0.00057 0.00045 0.00082 0.00070 0.00056 0.00045 0.00013 0.00007 0.00014 -0.00014 -0.00020 -0.00014 0.00017 0.00011 0.00018 -0.00014 -0.00014 -0.00003 -0.00003 0.00005 -0.00006 -0.00007 -0.00017 0.00003 0.00005 -0.00006 -0.00004 -0.00009 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00011 0.00011 0.00010 0.00010 0.00020 0.00020 0.00008 -0.00002 0.00006 -0.00004 -0.00039 -0.00022 -0.00037 -0.00020 0.00004 0.00002 0.00004 0.00002 -0.00008 -0.00009 -0.00008 -0.00009 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00005 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 3.09388 3.07893 3.62464 3.62733 2.85804 2.85458 2.61844 2.79908 2.36549 2.80361 2.84578 2.87327 2.83301 2.07665 2.09839 2.09100 2.07318 2.07232 2.90468 2.92057 2.10288 2.68011 2.68279 2.08117 2.08717 2.08552 2.66929 2.65348 2.67232 2.07602 2.66885 2.07212 2.68058 2.83645 2.67414 2.06786 2.67020 2.07102 2.67447 2.07111 2.66557 2.06887 2.67124 2.06867 2.07091 2.06906 2.08324 2.07544 2.08345 2.08318 1.95717 1.90129 1.84479 1.92027 1.72276 2.03923 1.93522 2.07023 2.03437 2.02467 1.96082 2.11288 2.03153 2.05550 1.91042 1.95821 1.88525 1.91072 1.91752 1.88122 1.99772 2.00316 2.07647 2.09014 2.02533 2.01959 1.96403 1.77147 1.97247 1.86257 1.85016 2.07827 2.13087 2.07395 1.95407 1.92801 1.89940 1.90216 1.88772 1.89103 2.10128 2.03290 2.14850 2.11146 2.08589 2.08578 2.09827 2.08507 2.09984 2.04971 2.17989 2.05301 2.06281 2.10699 2.11318 2.09147 2.09431 2.09741 2.10465 2.08630 2.09224 2.10666 2.06030 2.11605 2.09883 2.07983 2.10442 2.08656 2.09797 2.09865 2.09723 2.08945 2.09644 2.18250 1.91462 2.18328 1.92726 1.83169 1.88425 1.95060 1.92920 1.93752 2.12799 -0.29585 -0.16912 -2.59296 -2.15456 1.70479 -0.54165 2.56672 1.77239 -1.40243 -2.58547 0.52290 -0.23268 2.98581 0.78501 2.88969 -1.32585 2.36829 -1.79011 0.28092 -1.47496 0.64982 2.72085 1.52074 -0.78367 -2.75404 -0.86348 3.11529 1.14492 -1.18273 2.94736 0.88468 -2.39433 1.73576 -0.32692 1.18388 -0.96922 -3.03190 0.01614 -2.66223 2.71535 0.03698 1.99623 -1.16024 -1.98648 1.14023 0.04034 -3.11613 1.26496 -0.85844 -2.93247 -1.06259 3.09719 1.02317 -3.09678 1.06300 -1.01102 3.12153 -0.01020 -0.00568 -3.13740 -3.12487 0.01995 0.00188 -3.13649 3.02982 -0.14924 -0.07628 3.02785 -3.07195 0.04831 0.03544 -3.12749 0.00572 -3.13807 3.13745 -0.00634 0.00185 -3.14086 3.14019 -0.00251 0.05807 -3.10358 -3.04884 0.07270 -0.74055 2.47798 2.36351 -0.70114 0.02468 -3.13267 -3.09550 0.03033 -0.00191 3.13906 -3.14130 -0.00033 -0.00184 3.14038 3.14086 -0.00010 -0.00157 3.12846 -3.12247 0.00756 -0.04113 3.11207 3.11645 -0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.007636 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588062e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 3 4 7 14 8 10 25 26 25 9 11 9 10 27 28 29 30 31 12 13 32 15 16 33 34 35 17 18 19 36 20 37 21 25 22 38 23 39 23 40 24 41 24 42 43 44 45 46 47 1.637 1.6292 1.918 1.9198 1.5125 1.5105 1.3856 1.4812 1.2518 1.4837 1.506 1.5205 1.4991 1.0989 1.1104 1.1065 1.0971 1.0966 1.537 1.5455 1.1128 1.4183 1.4197 1.1013 1.1045 1.1036 1.4125 1.4042 1.4141 1.0986 1.4123 1.0965 1.4185 1.501 1.4151 1.0943 1.413 1.0959 1.4153 1.096 1.4106 1.0948 1.4136 1.0947 1.0959 1.0949 1.1024 1.0983 1.1025 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 3 3 3 4 4 7 25 1 1 9 2 2 9 9 10 7 7 7 8 8 28 2 2 8 8 30 7 7 7 12 12 13 11 11 15 11 11 11 33 33 34 1 1 17 12 12 19 12 12 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 5 5 6 5 5 5 45 45 46 1 1 1 1 1 1 5 7 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119.8771 120.7035 118.0469 121.2395 120.2538 119.1651 120.5749 119.5512 120.2044 120.2444 120.1616 119.7168 120.1183 125.0428 109.7008 125.0975 110.4211 104.9385 107.9773 111.7608 110.5325 111.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 4 4 14 14 3 3 4 4 7 7 26 26 25 25 25 1 1 1 11 11 11 1 1 1 9 9 9 2 2 2 10 10 10 27 27 27 9 9 27 27 7 7 13 13 32 32 7 7 7 12 12 12 32 32 32 11 11 16 16 11 11 15 15 1 1 18 18 1 1 17 17 12 12 36 36 12 12 37 37 14 14 25 25 14 14 21 21 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 7 7 14 14 14 14 14 14 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 9 11 9 11 9 11 17 18 17 18 17 18 6 17 45 46 47 8 28 29 8 28 29 12 13 32 12 13 32 7 28 29 7 28 29 7 28 29 30 31 30 31 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 25 21 25 22 38 22 38 23 39 23 39 23 40 23 40 24 41 24 41 5 6 5 6 24 42 24 42 20 43 20 43 19 43 19 43 22 44 22 44 21 44 21 121.9569 -16.9253 -9.6651 -148.5474 -123.4189 97.6989 -31.0506 147.041 101.521 -80.3874 -148.1609 29.9307 -13.3032 171.0925 45.1843 165.7659 -75.765 135.7128 -102.5474 16.1193 -84.4799 37.2598 155.9266 87.1353 -44.8913 -157.7858 -49.4838 178.4896 65.5951 -67.8044 168.8333 50.6415 -137.2239 99.4138 -18.778 67.7925 -55.5698 -173.7617 0.9204 -152.5288 155.572 2.1228 114.343 -66.503 -113.864 65.2899 2.2792 -178.5668 72.4694 -49.1893 -168.0259 -60.8737 177.4675 58.631 -177.4422 60.899 -57.9375 178.8586 -0.5766 -0.3232 -179.7584 -179.0444 1.1462 0.1117 -179.6978 173.594 -8.554 -4.367 173.485 -176.0046 2.7731 2.0306 -179.1917 0.3217 -179.8043 179.7569 -0.3691 0.1001 -179.9633 179.908 -0.1555 3.3222 -177.821 -174.6895 4.1673 -42.408 141.9907 135.4404 -40.1609 1.412 -179.49 -177.3612 1.7369 -0.1048 179.8601 -179.9785 -0.0137 -0.1042 179.931 179.9595 -0.0053 -0.0872 179.2502 -178.9072 0.4303 -2.3561 178.3091 178.5586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066661 0.000000 1.455134 5.467984 0.000000 1.448722 3.956840 2.500243 0.000000 3.519293 7.081225 2.802537 4.336584 0.000000 3.759576 6.926152 2.991391 5.078261 2.275469 0.000000 1.717677 3.331600 2.596454 2.540236 4.939301 4.453886 0.000000 3.724436 1.466717 4.951052 3.882088 6.977441 6.508652 2.450776 0.000000 2.727133 2.526877 3.828589 2.803442 6.202590 5.915211 1.482970 1.520380 0.000000 4.919368 1.463491 6.236946 4.714581 8.206108 7.926870 3.844377 1.503281 2.616962 0.000000 2.830576 4.448625 3.045403 3.867449 5.399581 4.339430 1.494948 3.271723 2.508312 4.717853 0.000000 3.570817 5.474625 3.443080 4.327740 6.072357 5.173411 2.504153 4.200466 3.111078 5.466632 1.524883 0.000000 3.164869 5.389130 2.914339 4.516098 4.641177 3.095841 2.497248 4.418771 3.831415 5.919342 1.525899 2.524425 0.000000 1.740124 3.953434 2.603554 2.604432 3.172280 3.385962 2.703486 4.041891 3.665297 5.177016 3.729526 4.885626 3.621240 0.000000 4.797943 5.893861 4.820895 5.371623 7.472600 6.493487 3.488476 4.484761 3.600901 5.536754 2.522008 1.403438 3.630413 6.082543 0.000000 3.624005 6.377916 3.028881 4.287700 5.615048 5.005469 3.200814 5.254269 3.950196 6.490987 2.555518 1.400566 3.073808 5.123096 2.421640 0.000000 2.754459 5.212259 2.963464 3.773680 2.333303 2.434947 3.755095 5.265144 4.925048 6.463082 4.413754 5.571453 3.799200 1.399059 6.853239 5.670620 0.000000 2.700605 3.071457 3.879703 3.060200 4.403144 4.641913 3.227606 3.623646 3.702694 4.469084 4.428348 5.677259 4.573913 1.397684 6.697495 6.126520 2.413711 0.000000 5.794413 7.075741 5.645529 6.207943 8.326059 7.465637 4.686701 5.695886 4.701940 6.600330 3.814675 2.428971 4.795497 7.235353 1.397569 2.796539 7.989955 7.912302 0.000000 4.866629 7.482027 4.219959 5.297184 6.710268 6.216032 4.475492 6.317694 4.972585 7.416833 3.835782 2.425523 4.389116 6.449545 2.793370 1.397632 7.002381 7.434628 2.419223 0.000000 4.050429 5.709393 4.360355 4.928580 3.184863 3.231251 4.897178 5.994689 5.945556 7.069632 5.540119 6.816513 4.847288 2.431750 8.041463 7.015639 1.397850 2.799050 9.241616 8.364670 0.000000 4.012964 3.843504 5.030282 4.404051 4.912281 5.108808 4.502599 4.611916 4.975291 5.298831 5.550631 6.903375 5.476325 2.427172 7.908511 7.390753 2.789274 1.401009 9.174684 8.731901 2.423227 0.000000 5.825047 7.792247 5.401641 6.177330 7.996847 7.349248 5.091219 6.509342 5.292392 7.467779 4.330603 2.806038 5.105997 7.394893 2.422551 2.424311 8.056828 8.237148 1.398482 1.398303 9.386529 9.543133 0.000000 4.543577 5.130245 5.222470 5.180329 4.417949 4.533956 5.199240 5.712841 5.961450 6.560187 6.027327 7.399058 5.591701 2.804087 8.509572 7.774458 2.417948 2.422294 9.774217 9.141371 1.401171 1.395729 10.057951 0.000000 3.120235 6.373353 2.567689 4.280444 1.368453 1.207875 4.187138 6.164154 5.554968 7.485437 4.482906 5.378614 3.553944 2.533628 6.744696 5.189243 1.504627 3.806674 7.740292 6.431263 2.485071 4.293277 7.608169 3.779184 0.000000 4.361389 8.227056 3.234556 5.144967 1.457286 2.720755 5.698667 7.952380 7.000861 9.232955 5.914319 6.282701 5.078283 4.438192 7.671524 5.547503 3.689126 5.746840 8.332435 6.432204 4.560383 6.347081 7.792152 5.846724 2.399558 0.000000 4.077843 2.142903 5.155525 4.568141 7.054502 6.248346 2.644915 1.095297 2.229414 2.260605 3.048582 4.173936 4.001741 4.181879 4.422930 5.364573 5.212305 3.842030 5.740419 6.492007 5.843946 4.655238 6.654173 5.597707 6.069324 8.024300 0.000000 3.508958 3.376897 4.350085 3.547705 6.946802 6.543977 2.159858 2.165123 1.116050 3.002546 2.622147 2.711763 4.123105 4.666316 2.820166 3.636946 5.859640 4.809592 3.793420 4.431987 6.943922 6.080021 4.500105 7.033449 6.313936 7.581582 2.733595 0.000000 2.701710 2.605289 3.912104 2.188391 6.184655 6.306542 2.155440 2.177831 1.123311 2.792954 3.417546 3.843834 4.640152 3.716414 4.392011 4.387983 5.070130 3.654473 5.311008 5.305812 6.095502 4.975160 5.714458 6.051112 5.758062 7.003782 3.120137 1.782063 0.000000 5.162422 2.150914 6.473630 4.667292 8.546313 8.484597 4.249501 2.265858 2.849787 1.087857 5.217585 5.736581 6.523056 5.635952 5.754480 6.628938 6.993639 4.972409 6.652596 7.419653 7.686479 5.898331 7.432748 7.205442 7.969372 9.517440 3.201100 3.067909 2.667680 0.000000 5.876953 2.151389 7.176595 5.765778 9.067270 8.640152 4.709993 2.262276 3.574909 1.087515 5.411410 6.205953 6.551442 5.977953 6.136843 7.335019 7.188975 5.173126 7.209311 8.251010 7.663950 5.804691 8.198391 7.045127 8.259957 10.129380 2.609746 3.854954 3.868894 1.828182 0.000000 3.694237 4.213535 4.118117 4.630243 6.329122 5.104787 2.100749 2.904167 2.628724 4.292408 1.129795 2.166043 2.152204 4.327675 2.568389 3.457830 5.046913 4.751194 3.963943 4.589057 6.000655 5.751575 4.793064 6.306479 5.298283 6.932410 2.397709 2.633977 3.714668 4.932839 4.799985 0.000000 2.945799 5.973432 2.215106 4.312945 3.809855 2.398174 2.869150 5.118699 4.304542 6.601585 2.214401 2.818243 1.105983 3.527127 4.110767 2.831379 3.509343 4.719037 5.085927 4.121796 4.684219 5.649894 5.093292 5.634827 2.887459 4.059726 4.866503 4.628103 4.914375 7.100544 7.336081 3.112640 0.000000 3.280381 5.098304 3.278110 4.676173 4.476031 2.813470 2.741155 4.334754 4.058768 5.818912 2.193982 3.492958 1.096231 3.177122 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7.459074 1.812013 1.813825 0.000000 0.2622028 0.1440725 0.1137384 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= 294 296 296 296 296 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 17621 LenP2D= 53462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.89D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1562.96901818717 -1562.82822287986 0.140795307305 -1563.40884294017 -0.580620060309 -1563.49150824477 -0.082665304597 -1563.65761423872 -0.166105993952 -1563.67150610803 -0.013891869310 -1563.67505385484 -0.003547746805 -1563.67556665388 -0.000512799041 -1563.67560257264 -0.000035918758 -1563.67560679524 -0.000004222600 -1563.67554187147 0.000064923771 -1563.67554849852 -0.000006627057 -1563.67554427157 0.000004226956 -1563.67554953024 -0.000005258671 -1563.67554967513 -0.000000144895 -1563.67554967893 -0.000000003800 -1563.67554967907 -0.000000000137 -1563.67554967910 -0.000000000029 -1563.67554967906 0.000000000045 -1563.67554968 19 1.559367077498e+03 -9.072078292292e+03 3.246504318092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. -1.26770064e-01 -1.16322610e+00 -6.06862714e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 7 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 1 1 1 1 1 -0.033046860 -0.072084377 -0.081118321 -0.035783131 0.011141266 0.006177409 0.070409935 0.147830286 -0.046813067 -0.005463064 -0.041312664 0.177313449 -0.009961154 -0.000450841 0.013556658 0.029277330 0.006581080 -0.059087384 0.026600644 -0.042227237 -0.011544768 0.016577633 0.000174836 0.001789137 -0.000086755 -0.003259478 0.005855439 0.006780295 -0.010548388 -0.001433925 -0.003556795 -0.000876738 -0.005925689 -0.008130895 -0.009712077 -0.006273865 -0.000250382 0.012304276 -0.008106576 -0.056146769 -0.001979607 -0.019210562 -0.000402250 -0.003435584 -0.000885372 -0.006917866 0.014219276 0.002541138 0.011988129 0.012434969 -0.007776764 0.003751321 -0.015047205 0.012404817 0.008518306 -0.006800968 -0.000956641 0.000555230 0.008016020 0.003105814 -0.006579396 -0.000939891 -0.003261971 -0.000447564 -0.008633376 0.005072532 0.010308387 0.000514660 0.002645040 -0.010358038 0.004149545 -0.006366450 -0.029338442 -0.007420983 0.043679249 -0.000219350 0.003537727 0.005363449 0.002533392 -0.002329119 -0.001805094 -0.002756685 0.005644594 -0.003227365 0.000406694 -0.000500318 -0.011273057 0.006514771 0.001388948 0.005080038 0.001409670 -0.005586047 -0.004771971 -0.000495437 0.009513663 0.007620778 0.001034409 -0.006672600 -0.001223293 -0.004978060 -0.002994084 -0.000461875 0.003542611 -0.003164715 -0.003471449 -0.002648408 -0.005451990 -0.003086328 0.002072921 -0.002971016 0.000468016 -0.001438027 0.002987647 -0.002427148 0.003977052 -0.003788038 -0.000579819 0.001271973 0.004079000 0.001750004 0.000563808 0.002326154 -0.001226341 -0.000702936 -0.002201356 0.000890245 0.005235429 0.000726825 0.001460612 -0.002687560 -0.000059908 -0.000849889 0.001876479 0.004359659 -0.004524909 0.003632457 0.006438992 0.001023436 0.003556951 0.002079183 -0.000107371 0.177313449 0.025772680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1563.76072014375 -1563.76073410958 -0.000013965825 -1563.76072949251 0.000004617063 -1563.76073439523 -0.000004902711 -1563.76073454142 -0.000000146193 -1563.76073455207 -0.000000010651 -1563.76073455812 -0.000000006046 -1563.76073455859 -0.000000000475 -1563.76073455863 -0.000000000038 -1563.76073455864 -0.000000000011 -1563.76073456 10 1.557073491583e+03 -8.880648703941e+03 3.152632411972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299192 -18.807531 -18.785968 -18.767970 -18.765948 -18.763755 -14.039269 -10.036460 -9.971141 -9.971137 -9.962889 -9.957920 -9.955056 -9.941781 -9.940621 -9.935971 -9.934761 -9.934316 -9.933719 -9.917224 -9.911374 -9.910810 -9.909374 -9.907223 -9.900237 -9.888818 -7.889354 -5.909337 -5.907828 -5.906335 -1.011063 -0.974568 -0.971359 -0.934467 -0.879734 -0.846691 -0.814403 -0.778511 -0.726107 -0.719834 -0.717001 -0.677732 -0.674918 -0.661603 -0.655027 -0.632831 -0.605343 -0.584679 -0.580428 -0.561367 -0.548840 -0.547239 -0.523609 -0.511521 -0.487881 -0.473342 -0.468251 -0.454791 -0.446397 -0.443640 -0.438826 -0.431060 -0.427083 -0.418191 -0.416831 -0.407438 -0.403968 -0.400724 -0.395557 -0.386517 -0.376460 -0.375987 -0.371650 -0.364002 -0.356374 -0.352946 -0.348464 -0.342155 -0.338999 -0.336414 -0.329191 -0.326974 -0.321739 -0.305468 -0.303476 -0.298640 -0.290107 -0.266774 -0.263792 -0.257418 -0.252446 -0.247141 -0.239319 -0.237368 -0.231104 -0.230127 -0.229076 -0.224742 -0.203468 -0.101951 -0.092967 -0.071196 -0.045827 -0.041751 -0.038127 -0.023506 -0.010236 0.009592 0.015099 0.030325 0.052592 0.065981 0.082542 0.087229 0.089582 0.098858 0.106486 0.107132 0.107821 0.118119 0.121778 0.126381 0.127067 0.129893 0.133596 0.136771 0.139568 0.152143 0.155174 0.160657 0.167427 0.168272 0.172124 0.176582 0.179744 0.184365 0.185339 0.190710 0.199452 0.205946 0.210763 0.216318 0.223940 0.227006 0.232210 0.237179 0.241153 0.247987 0.252929 0.261144 0.269167 0.269997 0.274065 0.278288 0.281911 0.289828 0.290244 0.295205 0.300059 0.310184 0.314705 0.318484 0.319474 0.330774 0.335649 0.341712 0.344557 0.345639 0.349520 0.355880 0.357716 0.369367 0.372765 0.375128 0.378382 0.379152 0.387479 0.393132 0.394496 0.401019 0.404106 0.409630 0.414741 0.419342 0.429564 0.437356 0.441846 0.445577 0.448060 0.448963 0.456151 0.462954 0.472815 0.483873 0.491199 0.504718 0.508492 0.519249 0.537332 0.543618 0.545747 0.568719 0.575202 0.589765 0.594440 0.600178 0.613578 0.629380 0.637346 0.641353 0.643032 0.654866 0.655416 0.670949 0.685059 0.691934 0.700616 0.715596 0.723975 0.734074 0.739613 0.748498 0.761038 0.804150 0.815432 0.822984 0.825115 0.842339 0.854560 0.864517 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0.29943 0.34506 1.15974 0.83053 0.84376 0.85807 1.12430 0.84143 0.93135 0.38160 0.26592 0.12495 1.17445 0.81406 0.76834 0.49456 0.72050 0.91744 0.91542 0.02837 0.03967 0.11418 1.17426 0.81415 0.73188 0.66423 0.95528 0.83931 0.86592 0.21654 0.04710 0.10230 1.17441 0.81423 0.76508 0.61359 0.77690 0.95352 0.86113 0.10837 0.19316 0.10060 1.17440 0.81396 0.73062 0.63323 0.84123 0.93321 0.80387 0.05316 0.19886 0.03750 1.17441 0.81395 0.75488 0.39481 0.89015 0.90572 0.78474 -0.15301 -0.25646 0.17738 1.17421 0.81427 0.72100 0.72252 0.91974 0.92740 0.87418 0.19953 0.20792 0.17747 1.17448 0.81367 0.74813 0.63337 0.78545 0.94862 0.81527 0.05657 0.00310 0.14669 1.17440 0.81404 0.75179 0.55129 0.91871 0.91139 0.78006 0.08940 0.20073 0.25594 1.17439 0.81396 0.75244 0.58211 0.93380 0.92038 0.75952 0.09241 0.16241 0.21383 1.17433 0.81384 0.75713 0.44933 0.88324 0.89684 0.83055 -0.07576 -0.12573 0.08373 1.17440 0.81394 0.76008 0.55148 0.88277 0.94209 0.78719 -0.00489 0.10646 0.19331 1.17442 0.81415 0.75515 0.52158 0.91935 0.91359 0.77102 0.05624 0.07542 0.22193 1.17442 0.81411 0.75554 0.53356 0.91625 0.91908 0.76680 -0.00225 0.12454 0.23666 1.17441 0.81400 0.75680 0.56488 0.86637 0.94869 0.78932 0.12099 0.13979 0.18311 1.17443 0.81412 0.75861 0.54006 0.86620 0.94254 0.78972 0.06806 0.11637 0.17056 1.17443 0.81416 0.75557 0.53853 0.93590 0.89680 0.76799 0.13560 -0.00155 0.22200 1.17442 0.81413 0.75847 0.52852 0.89192 0.90975 0.80054 0.17187 -0.03712 0.20310 1.17458 0.81383 0.80103 0.26295 0.75527 0.90540 0.79562 0.17198 0.09331 0.06281 1.17437 0.81431 0.75234 0.68052 0.91639 0.75492 0.95943 0.16659 0.09089 0.19033 0.51749 0.24484 0.50718 0.25684 0.50033 0.21740 0.51253 0.25690 0.51343 0.26060 0.51378 0.25479 0.50535 0.22146 0.50952 0.25707 0.50909 0.25922 0.51666 0.26190 0.50654 0.18546 0.50066 0.16467 0.51614 0.25762 0.51572 0.25571 0.51028 0.21588 0.51330 0.23706 0.51579 0.25517 0.51394 0.24447 0.50868 0.24834 0.51252 0.24961 0.50768 0.23117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N 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 H H H H H 0.916378 -0.310165 -0.544499 -0.518983 -0.256403 -0.232927 -0.361641 0.013014 -0.410967 -0.360993 -0.220037 0.513427 -0.738225 -0.125347 -0.447750 -0.405251 0.312494 -0.206826 -0.222840 -0.238708 -0.358355 -0.240666 -0.239441 -0.215610 0.163216 -0.500076 0.237673 0.235981 0.282263 0.230574 0.225965 0.231428 0.273187 0.233401 0.231684 0.221444 0.307996 0.334665 0.226238 0.228565 0.273835 0.249639 0.229042 0.241594 0.242982 0.237874 0.261150 0.00000 2.66665526e-01 -1.72939756e+00 -1.64578543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6778 -4.3957 -0.4183 4.4673 -142.1243 -149.1464 -162.8897 -2.9318 7.3382 6.0069 9.2625 2.2404 -11.5029 -2.9318 7.3382 6.0069 16.9366 -80.9344 70.3752 53.0824 -21.9128 -17.7204 -1.9311 -46.5360 93.0006 -7.8398 -6285.1041 -4279.7174 -1528.9556 833.3075 234.6211 829.6569 362.2954 -9.6995 153.6489 -1938.8182 -1484.3514 -959.5875 136.8540 -101.4695 306.0252 0 -1563.7607346 4.341E-9 1.897E-5 6.8864343,1.6656922,-8.5521265,-2.1797534,5.4557996,4.4659496 C01 [X(C19H21N1O5S1)] 0.2666655 -1.7293976 -0.1645785 @ -0.000123156 -0.000016436 0.000024668 0.000018608 -0.000007231 0.000005722 0.000054963 0.000057894 -0.000027204 0.000008424 -0.000005601 0.000027627 0.000033974 0.000015594 -0.000015677 -0.000006071 -0.000027686 0.000015859 -0.000021510 -0.000065315 -0.000064391 0.000014977 0.000019823 -0.000025752 -0.000008058 -0.000021311 0.000014625 -0.000022096 -0.000008880 0.000001459 0.000020779 0.000007805 0.000018472 -0.000001260 0.000033586 -0.000004358 0.000005278 0.000011499 -0.000007018 0.000034780 -0.000009491 -0.000000094 0.000000762 -0.000003069 -0.000007138 0.000015845 0.000000320 0.000005972 -0.000009748 -0.000007369 -0.000001544 0.000022913 0.000013484 0.000013834 -0.000001531 0.000001870 -0.000002838 0.000000056 -0.000008401 -0.000001987 0.000007089 -0.000004094 -0.000000132 -0.000006487 0.000005864 -0.000003971 -0.000002366 0.000003366 0.000000929 0.000003589 0.000001867 0.000003254 0.000001899 0.000051997 0.000018288 -0.000034283 -0.000027996 0.000016343 -0.000006210 -0.000007830 -0.000005535 -0.000002138 0.000005133 -0.000008289 0.000002234 0.000002293 0.000008888 -0.000000864 -0.000004304 -0.000007740 0.000001895 -0.000001844 -0.000013896 0.000003615 -0.000004109 0.000002842 0.000003267 -0.000000497 0.000004656 -0.000000991 0.000001625 -0.000001567 -0.000001627 0.000003255 -0.000002523 0.000002692 0.000000830 -0.000001162 -0.000002213 -0.000003445 -0.000002395 -0.000006144 -0.000006113 -0.000007080 -0.000000834 0.000002396 -0.000006167 -0.000000859 -0.000000982 0.000006643 -0.000000449 0.000002549 0.000004523 0.000001386 0.000001788 -0.000005352 -0.000000912 0.000000860 0.000001620 -0.000000461 0.000003157 0.000000767 0.000003437 0.000002979 0.000005847 -0.000004698 0.000007830 0.000010453 0.000002503 -0.000017658 0.000010517 354.2719999999997 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000187726 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2719999999997 0 1 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8859.inp" -scrdir="/scratch/" chk=000187726-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187726 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 32 16 16 16 16 16 14 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000169 0.000044 0.040935 0.011601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.886076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2607.1821508536 310 720 310 99 99 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.260350 0.000000 1.637044 5.769608 0.000000 1.629241 4.259003 2.819428 0.000000 2.990761 6.755052 2.822310 3.280482 0.000000 4.342289 7.975523 3.714209 5.256327 2.340675 0.000000 1.917966 3.088464 2.953957 2.832788 4.874831 5.891173 0.000000 4.011777 1.512457 5.307869 4.094762 6.855894 8.111711 2.452703 0.000000 2.812373 2.572171 3.979276 2.904417 5.725568 7.103152 1.483718 1.520458 0.000000 4.954478 1.510547 6.404780 4.602852 7.546420 9.017638 3.743925 1.499126 2.628915 0.000000 2.951888 4.114508 3.288735 4.151346 5.690140 6.250139 1.506023 3.254552 2.543130 4.729511 0.000000 3.751764 5.152848 3.671769 4.713218 6.389378 7.049410 2.576530 3.959158 3.055165 5.384267 1.537038 0.000000 3.250734 5.101167 3.146430 4.784385 5.375497 5.353506 2.537664 4.562946 3.900331 5.992760 1.545481 2.570803 0.000000 1.919767 4.329958 2.899061 2.912288 2.918837 3.665374 2.911810 4.670562 3.989291 5.468954 3.821652 5.063019 3.581694 0.000000 5.061539 5.578877 5.087056 5.878321 7.789848 8.436889 3.613344 4.232154 3.713675 5.589015 2.548154 1.418265 3.605475 6.303681 0.000000 3.747100 6.106671 3.175562 4.594480 5.963624 6.693031 3.264313 4.946439 3.729267 6.264720 2.587691 1.419677 3.228603 5.323900 2.443087 0.000000 2.902570 5.700873 3.266573 3.842279 2.361144 2.445518 4.190178 6.079852 5.340156 6.864292 4.881257 6.040671 4.275544 1.412528 7.350982 6.110957 0.000000 2.839199 3.415908 4.087938 3.593433 4.242549 4.886997 3.014537 4.107413 3.902521 4.763416 3.964599 5.390176 3.897627 1.404191 6.431209 5.971051 2.476510 0.000000 6.089296 6.801034 5.906313 6.765885 8.673143 9.362046 4.839741 5.370420 4.773859 6.604829 3.860263 2.464932 4.807020 7.508780 1.414135 2.830861 8.500149 7.748240 0.000000 5.042341 7.233962 4.361912 5.678166 7.072887 7.823020 4.577300 5.942570 4.777630 7.178878 3.879178 2.455314 4.525906 6.701626 2.814518 1.412305 7.448805 7.365259 2.443818 0.000000 4.206779 6.246813 4.625927 5.097739 3.537303 2.991095 5.210034 6.861928 6.367201 7.562351 5.815118 7.110566 5.053716 2.419540 8.345193 7.327101 1.418511 2.835706 9.569522 8.691671 0.000000 4.166710 4.291596 5.241979 4.901830 4.969248 5.167901 4.347346 5.223338 5.239856 5.742621 5.106946 6.597931 4.779095 2.419042 7.583525 7.232250 2.845090 1.415083 8.940930 8.640264 2.447765 0.000000 6.083395 7.544477 5.609915 6.681200 8.361234 9.092942 5.235181 6.131213 5.228730 7.336646 4.383572 2.847083 5.185609 7.682048 2.446317 2.455967 8.545134 8.157095 1.413023 1.415272 9.725487 9.412053 0.000000 4.706928 5.663110 5.455354 5.532372 4.691624 4.386461 5.276497 6.505391 6.328404 7.085983 5.913363 7.354627 5.275696 2.790904 8.450241 7.819372 2.458695 2.452812 9.769003 9.224489 1.410569 1.413569 10.116778 0.000000 3.277308 6.855436 3.004246 4.083218 1.385602 1.251802 4.924684 7.035892 6.041414 7.859686 5.515281 6.393312 4.858415 2.583452 7.787235 6.125600 1.500970 3.873834 8.771378 7.331232 2.497923 4.341524 8.574187 3.806194 0.000000 3.975102 7.983776 3.319660 4.107247 1.481245 2.801882 5.860667 7.911193 6.630797 8.626864 6.537819 6.953165 6.224316 4.317585 8.353544 6.238585 3.740217 5.675822 9.044982 7.132433 4.851858 6.437356 8.506114 6.096766 2.442740 0.000000 4.663895 2.181525 5.783630 5.006979 7.582023 8.614389 2.854919 1.098907 2.237159 2.233905 3.142941 3.777331 4.438283 5.255997 3.749190 4.977128 6.631644 4.633379 4.923200 5.905744 7.339570 5.637383 5.890926 6.917915 7.622832 8.630398 0.000000 3.429531 3.501174 4.248331 3.488066 6.310137 7.689091 2.163185 2.161187 1.110408 3.206660 2.702920 2.608102 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4.854855 4.606563 4.630912 5.885127 5.597010 5.086400 6.051623 5.771848 7.136681 4.875534 4.835731 5.531175 7.296228 7.328486 2.434486 1.785590 1.790343 0.000000 5.481637 5.216488 5.735189 6.310913 8.319357 8.912476 3.783603 3.933054 3.822710 5.261245 2.734082 2.180219 3.793900 6.486770 1.098584 3.439416 7.604979 6.379328 2.176480 3.913087 8.467972 7.428894 3.438943 8.392662 8.227641 9.029440 3.204337 3.325202 4.890093 5.964747 5.576019 2.266190 4.523828 4.492825 3.596546 0.000000 3.068821 6.173563 2.187151 3.980888 4.950319 5.701894 3.164155 5.202598 3.842153 6.468303 2.797333 2.179335 3.134414 4.667717 3.436973 1.096521 5.303725 5.523782 3.927380 2.181741 6.581819 6.775449 3.449764 7.222839 5.154057 5.158346 5.410714 3.533563 4.189033 6.568200 7.367556 3.848683 2.591436 4.050453 3.664814 4.345560 0.000000 2.925006 2.330179 4.363783 3.484221 4.936968 5.817809 2.510747 3.075207 3.110423 3.700729 3.583434 4.980021 3.909162 2.176893 5.870018 5.719913 3.462466 1.094258 7.198406 7.070639 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3.406482 9.203065 8.045642 2.161290 3.930356 10.384391 9.370127 1.094801 3.447625 10.461546 2.188626 2.655574 4.929178 8.404646 8.246066 7.257182 8.744148 9.535586 7.219849 5.477027 5.051218 6.566069 9.373084 7.235297 5.024254 11.347143 9.654772 0.000000 5.008277 4.152890 6.186437 5.638664 6.024687 6.247142 4.871996 5.275408 5.596221 5.634195 5.598289 7.116440 5.388488 3.410825 7.954352 7.902422 3.939571 2.170401 9.345244 9.296535 3.442619 1.094695 9.949717 2.184211 5.435053 7.499366 5.603971 6.661409 5.677954 6.039969 6.197689 5.453848 5.859055 4.392667 6.110365 7.655554 7.557359 2.513662 10.058562 9.982882 4.359264 0.000000 7.080997 8.540450 6.534142 7.587764 9.240842 9.983141 6.302357 7.096448 6.212320 8.229256 5.479416 3.942961 6.246107 8.727434 3.441346 3.448263 9.559200 9.234732 2.180746 2.183200 10.762428 10.499664 1.095881 11.190689 9.506337 9.266831 6.848768 5.232557 6.820983 8.453717 8.728173 5.876527 6.202508 7.314012 6.094309 4.345609 4.354310 8.796459 2.515159 2.513213 11.472320 11.042150 0.000000 5.800892 6.448988 6.507849 6.601938 5.619261 5.072882 6.298084 7.391244 7.333117 7.904836 6.865560 8.331665 6.153945 3.885712 9.379561 8.841528 3.446847 3.444714 10.718301 10.246955 2.172484 2.179501 11.112104 1.094897 4.668356 6.979007 7.748028 8.342528 7.323617 8.178000 8.590023 6.999042 6.276373 5.128032 6.832450 9.257784 8.262249 4.356912 11.545556 10.762609 2.521158 2.519844 12.189973 0.000000 4.900739 8.866843 4.172571 5.140469 2.132815 2.552541 6.767861 8.870254 7.632034 9.598131 7.365985 7.828961 6.872723 4.949678 9.239728 7.113660 4.091410 6.292838 9.938112 7.995103 4.967588 6.867274 9.382840 6.306879 2.646198 1.102403 9.561644 8.059903 7.177022 9.289822 10.684621 8.356886 5.967897 6.867980 7.727856 9.905293 6.021147 7.041463 11.032145 7.732073 4.798216 7.944492 10.129458 7.073251 0.000000 4.297821 8.086521 3.886358 3.998171 2.058887 3.820392 6.185597 8.021898 6.731970 8.584364 7.021545 7.368298 6.919048 4.811538 8.730703 6.621965 4.417353 6.088213 9.368573 7.436934 5.538188 6.914154 8.792182 6.687214 3.302956 1.098271 8.833193 7.100223 6.091851 8.117949 9.679640 8.007149 6.118001 7.009210 7.877805 9.421677 5.579945 6.617525 10.443943 7.168079 5.682689 7.929506 9.509864 7.581440 1.821870 0.000000 3.812934 8.019005 2.765021 4.147626 2.101827 3.064923 5.573227 7.748911 6.378865 8.600666 6.053316 6.277999 5.734587 4.500554 7.661640 5.425005 4.080615 5.892496 8.250414 6.223272 5.299919 6.776371 7.620723 6.528655 2.824641 1.102506 8.383642 6.629738 6.014079 8.327850 9.685065 7.115371 4.786563 5.977519 6.568695 8.417286 4.332297 6.437854 9.345250 5.931629 5.441196 7.839253 8.339064 7.459073 1.812013 1.813825 0.000000 C19H21NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2719999999997 AuxInfo=1/0/N:13,26,23,19,20,24,22,15,16,21,18,9,10,11,12,8,17,14,25,7,6,3,4,5,2,1/E:(4,5)(8,9)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:47SOO1O1OO1NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s2;s7s8;s2s8;s7;s11;s11;s1;s12;s12;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s5s6s17;s5;s8;s9;s9;s10;s10;s11;s13;s13;s13;s15;s16;s18;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2622028 0.1440725 0.1137384 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= 20503 NPrTT= 103893 LenC2= 17621 LenP2D= 53462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.89D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 294 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1563.00909559602 -1562.19505812585 0.814037470167 -1563.04046357676 -0.845405450910 -1562.90355764801 0.136905928753 -1563.54812336925 -0.644565721239 -1563.65715633726 -0.109032968010 -1563.74266004199 -0.085503704735 -1563.75638337942 -0.013723337427 -1563.75946536450 -0.003081985081 -1563.76064803663 -0.001182672133 -1563.76070181731 -0.000053780681 -1563.76071044857 -0.000008631258 -1563.76065781155 0.000052637023 -1563.76066508964 -0.000007278089 -1563.76065991967 0.000005169974 -1563.76066572351 -0.000005803849 -1563.76066607576 -0.000000352246 -1563.76066608372 -0.000000007964 -1563.76066608529 -0.000000001568 -1563.76066608566 -0.000000000371 -1563.76066608571 -0.000000000042 -1563.76066608573 -0.000000000022 -1563.76066609 22 1.557073903945e+03 -8.880649764651e+03 3.152633043767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 760000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.66D+02 6.27D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 3.08D+02 3.23D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 9.20D-01 1.38D-01. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 5.11D-04 1.60D-03. 108 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.03D-08 1.49D-05. 13 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 6.38D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.54D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.087 2.023 265.764 -21.852 -21.992 190.174 512.364 -31.573 562.547 -41.931 -51.115 405.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9344.700S 2017-10-11T21:47:58.000+02:00 -88.29918 -18.80754 -18.78596 -18.76796 -18.76594 -18.76375 -14.03924 -10.03646 -9.97114 -9.97112 -9.96288 -9.95792 -9.95504 -9.94179 -9.94061 -9.93596 -9.93475 -9.93431 -9.93371 -9.91723 -9.91137 -9.91081 -9.90938 -9.90723 -9.90024 -9.88883 -7.88934 -5.90932 -5.90782 -5.90632 -1.01107 -0.97456 -0.97135 -0.93447 -0.87973 -0.84668 -0.81440 -0.77851 -0.72610 -0.71983 -0.71700 -0.67773 -0.67492 -0.66161 -0.65503 -0.63283 -0.60534 -0.58468 -0.58043 -0.56136 -0.54884 -0.54724 -0.52361 -0.51152 -0.48788 -0.47334 -0.46824 -0.45479 -0.44639 -0.44364 -0.43882 -0.43105 -0.42708 -0.41819 -0.41683 -0.40744 -0.40396 -0.40073 -0.39555 -0.38652 -0.37646 -0.37599 -0.37165 -0.36400 -0.35637 -0.35295 -0.34846 -0.34215 -0.33900 -0.33641 -0.32919 -0.32697 -0.32174 -0.30547 -0.30348 -0.29864 -0.29010 -0.26677 -0.26379 -0.25742 -0.25244 -0.24714 -0.23931 -0.23736 -0.23110 -0.23013 -0.22908 -0.22475 -0.20345 -0.10194 -0.09296 -0.07118 -0.04583 -0.04176 -0.03811 -0.02350 -0.01023 0.00960 0.01511 0.03033 0.05258 0.06598 0.08255 0.08723 0.08959 0.09888 0.10649 0.10714 0.10782 0.11812 0.12179 0.12638 0.12707 0.12990 0.13359 0.13678 0.13958 0.15217 0.15517 0.16066 0.16743 0.16828 0.17211 0.17658 0.17972 0.18431 0.18535 0.19073 0.19946 0.20595 0.21078 0.21633 0.22396 0.22699 0.23221 0.23718 0.24114 0.24799 0.25294 0.26108 0.26917 0.27001 0.27406 0.27831 0.28192 0.28985 0.29024 0.29522 0.30008 0.31020 0.31471 0.31850 0.31949 0.33081 0.33567 0.34173 0.34455 0.34565 0.34957 0.35588 0.35772 0.36937 0.37276 0.37511 0.37840 0.37914 0.38751 0.39316 0.39452 0.40108 0.40411 0.40968 0.41476 0.41936 0.42958 0.43735 0.44187 0.44558 0.44806 0.44898 0.45620 0.46298 0.47286 0.48390 0.49123 0.50472 0.50850 0.51928 0.53732 0.54365 0.54576 0.56874 0.57519 0.58979 0.59443 0.60019 0.61357 0.62939 0.63735 0.64137 0.64301 0.65489 0.65544 0.67097 0.68506 0.69195 0.70060 0.71558 0.72397 0.73407 0.73962 0.74848 0.76106 0.80416 0.81542 0.82299 0.82510 0.84234 0.85454 0.86451 0.87229 0.88373 0.89032 0.90335 0.91505 0.91839 0.92267 0.93403 0.94035 0.94866 0.95576 0.96247 0.97573 0.99262 1.00396 1.01183 1.04476 1.05694 1.06784 1.08001 1.08633 1.09120 1.11105 1.11680 1.12543 1.13073 1.13614 1.14114 1.15177 1.16606 1.18842 1.19140 1.20257 1.22093 1.23230 1.24693 1.26259 1.29569 1.31579 1.36884 1.39543 1.40766 1.42770 1.49325 1.51719 1.53492 1.61566 1.64578 1.64697 1.74256 5.12163 5.15007 5.21368 7.44643 22.25759 22.31614 22.39541 22.48844 22.51459 22.53177 22.55534 22.55794 22.56114 22.56787 22.60396 22.63807 22.65357 22.65715 22.66575 22.67323 22.68934 22.77199 22.78310 31.47832 41.43622 41.44987 41.46736 41.49849 41.55546 191.69542 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O N 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 H H H H H 0.916319 -0.310182 -0.544538 -0.518979 -0.256331 -0.232944 -0.361756 0.012988 -0.410906 -0.360948 -0.219632 0.513329 -0.738375 -0.124963 -0.447987 -0.405152 0.312368 -0.206947 -0.222822 -0.238694 -0.358428 -0.240658 -0.239410 -0.215643 0.163261 -0.500214 0.237669 0.235954 0.282288 0.230554 0.225962 0.231373 0.273188 0.233388 0.231709 0.221506 0.308002 0.334658 0.226232 0.228576 0.273825 0.249627 0.229023 0.241607 0.243007 0.237915 0.261184 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 26 S O O O O O N C C C C C C C C C C C C C C C C C C C 0.916319 -0.310182 -0.544538 -0.518979 -0.256331 -0.232944 -0.361756 0.250657 0.107336 0.095568 0.011741 0.513329 -0.000091 -0.124963 -0.226481 -0.097151 0.312368 0.127711 0.003410 -0.010119 -0.084602 0.008969 -0.010387 0.025964 0.163261 0.241891 0.00000 -1.06950877e+00 1.34193155e+00 -3.79746778e-01 3.03087356e+02 2.02274337e+00 2.65764379e+02 -2.18524872e+01 -2.19921237e+01 1.90174362e+02 -4.9249 -1.6154 -0.0007 -0.0005 -0.0004 5.7996 24.0464 25.5426 33.9948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9848 25.5099 33.9041 42.9064 48.9051 57.0479 65.6066 73.8812 80.6915 82.9971 91.7098 109.0882 132.1541 147.5494 163.4683 184.3180 197.2758 215.9779 230.0739 245.2261 252.3471 255.9987 266.8910 276.9461 290.8636 300.2971 323.8215 345.6378 362.3950 386.6420 406.9846 425.6342 426.8548 466.1510 477.5004 493.3976 535.8494 537.3756 579.9032 611.8255 621.9904 630.7940 670.1339 676.3519 693.9744 713.3674 736.6226 741.0756 771.1643 776.5919 787.0361 790.2347 804.6207 826.6625 865.2672 883.0210 895.9353 913.4774 917.4269 935.2935 944.5725 974.3961 986.5573 987.0817 990.9204 998.2574 1005.3640 1015.8410 1024.9158 1029.7503 1035.0838 1045.3432 1072.8708 1089.5428 1094.1414 1098.5831 1113.8779 1116.5967 1122.4983 1127.7912 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