Gaussian 09 GINC-KIMIK2028 CBGUSER 000149490 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 381.7508999999997 0 1 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16193.inp" -scrdir="/scratch/" chk=000149490.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149490 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 35 32 16 16 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 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 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 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 27 27 27 23 3 4 7 27 8 13 28 11 12 18 40 9 10 11 14 12 15 16 17 19 20 21 29 22 30 25 31 26 32 23 24 23 33 24 34 25 36 26 37 35 38 39 41 42 43 1.7272 1.451 1.4495 1.7207 1.7788 1.4213 1.401 1.0158 1.3471 1.347 1.4311 1.029 1.3986 1.3986 1.4051 1.4059 1.4051 1.4057 1.3923 1.3924 1.3996 1.3997 1.3916 1.0869 1.3917 1.0869 1.397 1.0886 1.397 1.0886 1.395 1.3948 1.3949 1.0879 1.3948 1.0873 1.389 1.0856 1.3889 1.0856 1.0869 1.0861 1.0861 1.0914 1.0925 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 8 8 13 11 2 2 18 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 19 9 9 21 10 10 22 11 11 25 12 12 26 7 7 23 13 13 23 13 13 24 14 14 25 15 15 26 1 1 18 18 18 20 16 16 21 17 17 22 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 7 27 7 27 27 13 28 28 12 18 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 19 20 20 21 29 29 22 30 30 25 31 31 26 32 32 23 24 24 23 33 33 24 34 34 25 36 36 26 37 37 18 19 19 20 35 35 21 38 38 22 39 39 41 42 43 42 43 43 120.5575 108.3253 106.8613 111.016 107.8694 100.2031 132.308 112.698 114.9939 120.0897 118.0948 115.0711 113.5598 119.7 119.7315 120.5685 117.7782 121.7775 120.4443 117.7716 121.7758 120.4526 121.8922 120.0623 118.0455 121.8998 120.0623 118.0379 120.3551 120.3076 119.3372 120.3827 122.0253 117.5914 120.3808 122.0231 117.5955 121.6602 119.7756 118.5642 121.6598 119.7687 118.5715 121.4412 118.5513 120.0075 120.331 120.3575 119.3115 120.3308 120.5031 119.1658 119.499 120.2452 120.2558 119.5015 120.2439 120.2546 121.4273 118.5803 119.9924 120.0011 121.0062 118.9859 119.9684 119.9358 120.0959 119.9675 119.9372 120.0953 109.1374 107.7318 109.4303 109.523 111.5301 109.408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 20 20 5 5 19 19 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 7 7 24 24 7 7 23 23 13 13 33 33 13 13 34 34 14 14 36 36 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 40 18 40 18 40 41 42 43 41 42 43 41 42 43 9 10 9 10 19 20 19 20 9 16 10 17 23 24 23 24 11 14 11 14 12 15 12 15 6 16 6 16 21 29 21 29 6 17 6 17 22 30 22 30 25 31 25 31 26 32 26 32 23 33 23 33 24 34 24 34 25 36 25 36 26 37 26 37 21 38 21 38 22 39 22 39 1 19 1 19 20 35 20 35 1 18 1 18 18 35 18 35 16 38 16 38 17 39 17 39 -169.1998 52.2131 -34.6947 -173.2819 79.0801 -59.5071 -55.5921 63.2459 -177.8904 173.4212 -67.7408 51.1229 57.2606 176.0987 -65.0376 90.0407 -89.9894 -89.8806 90.0892 -0.0448 179.9449 179.8751 -0.1352 -0.013 179.9947 0.0072 -179.9929 -109.3561 70.6468 29.8272 -150.17 179.9548 -0.0273 -0.0148 -179.9969 -179.9601 0.0293 0.0095 179.9989 0.0166 -179.9909 179.999 -0.0085 179.9914 0.2788 0.0098 -179.7029 -0.0055 179.9946 -179.995 0.0051 -179.9893 -0.2911 -0.0002 179.698 179.9968 -0.0048 0.0042 -179.9975 179.987 0.0083 -0.0131 -179.9919 -179.9955 -0.0106 0.0147 179.9996 -179.999 -0.1961 -0.0092 179.7937 -0.0064 -179.9287 179.7187 -0.2036 0.003 179.9331 -179.7083 0.2219 -0.0009 179.9816 -179.9993 -0.0168 0.0162 -179.9753 179.9952 0.0037 0.0061 -179.978 -179.9968 0.0191 179.9835 0.9432 -0.0137 -179.0539 179.9958 -0.0196 0.0108 179.9953 0.0088 179.0684 -179.7968 -0.7371 0.002 -179.9805 179.9243 -0.0581 -0.0108 179.9807 -179.9409 0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 103898 LenC2= 16535 LenP2D= 50457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.65D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00287 0.00434 0.01155 0.01465 0.01640 0.01888 0.01924 0.02004 0.02028 0.02069 0.02074 0.02087 0.02102 0.02113 0.02123 0.02126 0.02133 0.02136 0.02146 0.02156 0.02156 0.02162 0.02167 0.02173 0.02182 0.02187 0.02188 0.02203 0.02207 0.02214 0.02218 0.02229 0.02289 0.02361 0.03210 0.03872 0.06559 0.06670 0.08544 0.08875 0.11604 0.13094 0.14240 0.15737 0.15867 0.15952 0.15976 0.15997 0.15999 0.15999 0.16001 0.16005 0.16010 0.16041 0.16075 0.16123 0.16245 0.18044 0.19623 0.21990 0.21999 0.22423 0.22498 0.22590 0.22800 0.23003 0.23721 0.23996 0.24479 0.24622 0.24962 0.24983 0.25046 0.25149 0.25434 0.26164 0.27739 0.32126 0.34374 0.34591 0.34658 0.34759 0.34974 0.34989 0.35138 0.35148 0.35180 0.35224 0.35269 0.35289 0.35325 0.35401 0.35896 0.38643 0.39716 0.41678 0.42037 0.42166 0.42220 0.42666 0.42790 0.43064 0.44804 0.44977 0.45131 0.45374 0.45609 0.45749 0.45943 0.46324 0.46575 0.46693 0.46947 0.46967 0.47081 0.47518 0.49368 0.51357 0.53687 0.54853 0.55213 0.94707 RFO step: Lambda=-1.93345442D-08. 1 2 0.00075553 0.00000077 0.00000071 0.00000006 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 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 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 D110 D111 3.46268 3.06928 3.07556 3.90130 3.65244 2.68830 2.65554 1.93271 2.58881 2.59002 2.65493 1.96691 2.70490 2.70407 2.75902 2.71970 2.76332 2.71974 2.71976 2.72114 2.69476 2.69853 2.63283 2.07091 2.63067 2.06622 2.62886 2.06756 2.62754 2.06752 2.70203 2.70417 2.64002 2.06381 2.64290 2.07144 2.71527 2.06994 2.71628 2.06977 2.06576 2.06972 2.06975 2.07526 2.07674 2.07581 2.12861 1.86494 1.88256 1.83305 1.85616 1.88798 2.23660 2.02004 2.01261 2.05755 1.96239 1.77200 1.97074 2.06951 2.12778 2.08418 2.06048 2.15334 2.06924 2.05278 2.16185 2.06771 2.15179 2.05511 2.07616 2.15764 2.04910 2.07603 2.12960 2.07485 2.07832 2.10842 2.09157 2.08264 2.10785 2.08624 2.08904 2.10926 2.04183 2.13208 2.10924 2.04061 2.13322 2.19171 2.06500 2.02643 2.07385 2.10810 2.10098 2.10751 2.08800 2.08750 2.10412 2.09331 2.08565 2.10671 2.09077 2.08568 2.06444 2.06079 2.15790 2.12148 2.04687 2.11479 2.09816 2.09911 2.08579 2.09683 2.09951 2.08669 1.85725 1.83620 1.85801 1.96720 1.97122 1.96173 3.10048 0.98967 -0.89907 -3.00988 1.07768 -1.03313 -0.83145 1.25968 -2.93828 3.14116 -1.05089 1.03433 1.17984 -3.01221 -0.92699 2.21407 -0.99071 -0.73896 2.33945 -0.14340 3.02949 2.81030 -0.29999 -0.03679 3.12227 -0.01664 -3.12684 -1.82436 1.32803 0.16812 -2.96268 3.07663 -0.08218 -0.00339 3.12098 -3.12233 -0.02555 -0.04444 3.05234 0.04711 -3.11215 -3.07811 0.04582 3.11716 -0.06064 -0.04173 3.06365 0.05740 -3.11604 -3.04186 0.06788 3.13516 -0.01746 -0.05160 3.07896 3.10766 -0.02856 -0.01725 3.12972 3.07555 -0.05039 -0.03617 3.12107 -3.10764 0.00989 0.00259 3.12012 3.13024 -0.03139 0.01901 3.14057 0.00838 3.13437 -3.09719 0.02880 0.00238 3.13647 -3.12816 0.00593 -0.01662 -3.14116 3.11932 -0.00522 -0.01347 -3.13660 3.11163 -0.01150 0.04550 -3.08450 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0.00000 -0.00013 -0.00013 -0.00005 -0.00071 -0.00069 -0.00063 -0.00061 -0.00073 -0.00071 -0.00233 -0.00230 -0.00227 -0.00239 -0.00236 -0.00233 -0.00223 -0.00221 -0.00217 0.00026 0.00024 0.00018 0.00016 -0.00021 -0.00016 -0.00013 -0.00009 -0.00003 0.00000 -0.00009 -0.00002 0.00003 0.00013 0.00001 0.00011 -0.00008 -0.00005 -0.00007 -0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00010 0.00008 0.00007 0.00005 -0.00008 -0.00011 -0.00005 -0.00008 0.00011 0.00005 0.00012 0.00006 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00009 -0.00011 -0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00003 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00005 0.00001 -0.00003 -0.00007 -0.00008 -0.00017 -0.00017 0.00002 -0.00003 0.00011 0.00006 0.00013 0.00014 0.00013 0.00013 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 0.00006 0.00005 0.00008 3.46255 3.06929 3.07555 3.90131 3.65198 2.68826 2.65554 1.93272 2.58882 2.59001 2.65510 1.96694 2.70493 2.70409 2.75905 2.71970 2.76337 2.71976 2.71978 2.72116 2.69473 2.69855 2.63284 2.07091 2.63067 2.06622 2.62886 2.06757 2.62754 2.06752 2.70202 2.70415 2.64006 2.06383 2.64291 2.07145 2.71528 2.06995 2.71629 2.06978 2.06576 2.06973 2.06975 2.07528 2.07676 2.07582 2.12856 1.86517 1.88266 1.83306 1.85624 1.88753 2.23665 2.02001 2.01260 2.05754 1.96225 1.77205 1.97076 2.06947 2.12784 2.08417 2.06049 2.15335 2.06922 2.05277 2.16189 2.06768 2.15179 2.05510 2.07616 2.15766 2.04908 2.07603 2.12960 2.07485 2.07832 2.10842 2.09156 2.08265 2.10786 2.08623 2.08904 2.10926 2.04180 2.13211 2.10925 2.04058 2.13325 2.19167 2.06499 2.02648 2.07390 2.10808 2.10095 2.10749 2.08801 2.08752 2.10412 2.09330 2.08566 2.10672 2.09076 2.08568 2.06447 2.06082 2.15783 2.12148 2.04685 2.11481 2.09816 2.09911 2.08579 2.09683 2.09951 2.08670 1.85742 1.83640 1.85801 1.96707 1.97109 1.96168 3.09977 0.98898 -0.89969 -3.01048 1.07695 -1.03384 -0.83378 1.25738 -2.94055 3.13877 -1.05326 1.03200 1.17761 -3.01442 -0.92916 2.21433 -0.99047 -0.73878 2.33961 -0.14361 3.02933 2.81017 -0.30008 -0.03682 3.12226 -0.01672 -3.12686 -1.82432 1.32816 0.16813 -2.96257 3.07655 -0.08224 -0.00346 3.12094 -3.12234 -0.02557 -0.04447 3.05230 0.04721 -3.11207 -3.07804 0.04587 3.11708 -0.06075 -0.04178 3.06358 0.05752 -3.11599 -3.04174 0.06794 3.13513 -0.01747 -0.05165 3.07894 3.10763 -0.02858 -0.01726 3.12971 3.07546 -0.05050 -0.03620 3.12102 -3.10762 0.00991 0.00256 3.12009 3.13017 -0.03145 0.01899 3.14056 0.00839 3.13438 -3.09715 0.02883 0.00239 3.13645 -3.12818 0.00588 -0.01665 -3.14117 3.11928 -0.00524 -0.01348 -3.13665 3.11163 -0.01153 0.04543 -3.08457 -3.10684 0.04634 3.10851 -0.02303 -0.02321 3.12843 3.11663 -0.03653 -0.00100 3.12902 -0.00802 3.12313 -3.12960 0.00156 0.02162 -3.13691 -3.10443 0.02022 0.03131 -3.12857 -3.10277 0.02053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.007812 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.630734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 27 27 27 23 3 4 7 27 8 13 28 11 12 18 40 9 10 11 14 12 15 16 17 19 20 21 29 22 30 25 31 26 32 23 24 23 33 24 34 25 36 26 37 35 38 39 41 42 43 1.8324 1.6242 1.6275 2.0645 1.9328 1.4226 1.4053 1.0227 1.3699 1.3706 1.4049 1.0408 1.4314 1.4309 1.46 1.4392 1.4623 1.4392 1.4392 1.44 1.426 1.428 1.3932 1.0959 1.3921 1.0934 1.3911 1.0941 1.3904 1.0941 1.4299 1.431 1.397 1.0921 1.3986 1.0962 1.4369 1.0954 1.4374 1.0953 1.0932 1.0952 1.0953 1.0982 1.099 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 8 8 13 11 2 2 18 5 5 9 8 8 11 8 8 12 6 6 9 6 6 10 5 5 19 9 9 21 10 10 22 11 11 25 12 12 26 7 7 23 13 13 23 13 13 24 14 14 25 15 15 26 1 1 18 18 18 20 16 16 21 17 17 22 2 2 2 41 41 42 2 2 2 2 2 2 5 5 5 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 4 7 27 7 27 27 13 28 28 12 18 40 40 9 10 10 11 14 14 12 15 15 9 16 16 10 17 17 19 20 20 21 29 29 22 30 30 25 31 31 26 32 32 23 24 24 23 33 33 24 34 34 25 36 36 26 37 37 18 19 19 20 35 35 21 38 38 22 39 39 41 42 43 42 43 43 121.9604 106.8532 107.8625 105.0261 106.3502 108.1731 128.1477 115.7396 115.3141 117.8889 112.4364 101.5283 112.9151 118.5743 121.9128 119.415 118.057 123.3774 118.5585 117.6157 123.865 118.4711 123.2885 117.749 118.9551 123.6236 117.4048 118.9477 122.0171 118.8799 119.0792 120.8034 119.8382 119.3263 120.7708 119.5328 119.6934 120.8518 116.988 122.1594 120.8506 116.9185 122.2246 125.5756 118.3159 116.1058 118.8227 120.7855 120.3773 120.7514 119.6337 119.605 120.5569 119.9379 119.4992 120.7058 119.7923 119.5005 118.2835 118.0747 123.6386 121.5518 117.2768 121.1688 120.2158 120.2704 119.5067 120.1398 120.2932 119.5587 106.4128 105.2063 106.4562 112.7122 112.9424 112.3991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 13 13 28 28 8 8 28 28 12 12 11 11 2 2 40 40 5 5 10 10 5 5 9 9 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 6 6 9 9 6 6 10 10 5 5 20 20 5 5 19 19 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 7 7 24 24 7 7 23 23 13 13 33 33 13 13 34 34 14 14 36 36 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 27 27 27 27 27 27 27 27 27 8 8 8 8 13 13 13 13 11 11 12 12 18 18 18 18 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 40 18 40 18 40 41 42 43 41 42 43 41 42 43 9 10 9 10 19 20 19 20 9 16 10 17 23 24 23 24 11 14 11 14 12 15 12 15 6 16 6 16 21 29 21 29 6 17 6 17 22 30 22 30 25 31 25 31 26 32 26 32 23 33 23 33 24 34 24 34 25 36 25 36 26 37 26 37 21 38 21 38 22 39 22 39 1 19 1 19 20 35 20 35 1 18 1 18 18 35 18 35 16 38 16 38 17 39 17 177.6444 56.7039 -51.5128 -172.4532 61.7466 -59.1938 -47.6385 72.1746 -168.3509 179.9752 -60.2117 59.2628 67.5998 -172.5871 -53.1126 126.8569 -56.7633 -42.339 134.0408 -8.2162 173.577 161.0184 -17.1884 -2.108 178.8926 -0.9534 -179.1547 -104.5278 76.0907 9.6326 -169.7488 176.2779 -4.7088 -0.1944 178.8189 -178.8962 -1.4638 -2.546 174.8863 2.6992 -178.3129 -176.3627 2.6252 178.6003 -3.4742 -2.3911 175.5345 3.2889 -178.5358 -174.2858 3.8894 179.6317 -1.0005 -2.9564 176.4114 178.0559 -1.6364 -0.9881 179.3195 176.216 -2.8874 -2.0725 178.8241 -178.0546 0.5664 0.1487 178.7697 179.3494 -1.7986 1.0891 179.9412 0.4802 179.5859 -177.4559 1.6499 0.1364 179.7064 -179.2304 0.3396 -0.9521 -179.975 178.7241 -0.2988 -0.7719 -179.714 178.2831 -0.6591 2.6072 -176.7286 -177.9993 2.665 178.1033 -1.3179 -1.3364 179.2424 178.562 -2.101 -0.0649 179.2722 -0.4583 178.9405 -179.3107 0.0881 1.237 -179.7326 -177.8727 1.1577 1.7926 -179.2575 -177.7786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.7508999999997 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152684 0.000000 5.068200 1.451025 0.000000 4.985420 1.449505 2.518960 0.000000 5.115430 6.609543 7.948858 6.249711 0.000000 7.162469 10.051348 11.388653 9.924641 4.191480 0.000000 3.052550 1.720702 2.576105 2.617410 5.630807 9.016425 0.000000 5.545051 7.693493 9.044208 7.434725 1.421310 2.770170 6.676828 0.000000 5.993710 8.137604 9.544284 7.811581 2.438445 2.405990 7.335283 1.398605 0.000000 5.993992 8.554014 9.825938 8.440052 2.438821 2.406038 7.334926 1.398590 2.429351 0.000000 6.801568 9.353273 10.742511 9.113106 3.707267 1.347069 8.505051 2.400428 1.405078 2.764994 0.000000 6.801711 9.703660 10.983733 9.636472 3.707477 1.346987 8.504699 2.400360 2.764860 1.405111 2.334175 0.000000 3.999648 5.257060 6.572809 5.014794 1.401039 5.238350 4.229811 2.581434 3.449416 3.449535 4.727252 4.727294 0.000000 6.070585 7.645852 9.089747 7.159912 2.843444 3.681509 7.129038 2.450210 1.405873 3.725692 2.439786 4.170155 3.573807 0.000000 6.071064 8.513394 9.676116 8.477325 2.843968 3.681404 7.128255 2.450011 3.725502 1.405684 4.170102 2.439752 3.573943 4.900018 0.000000 7.560996 10.014429 11.422436 9.725282 4.836687 2.373234 9.343817 3.665352 2.398420 4.157275 1.392322 3.607894 5.771530 2.772116 5.562420 0.000000 7.561288 10.670820 11.879767 10.702074 4.837028 2.373202 9.343182 3.665287 4.157185 2.398392 3.607952 1.392366 5.771616 5.562518 2.772090 4.746210 0.000000 2.727950 2.707055 3.877487 3.018254 4.200063 7.676368 1.431088 5.263067 5.962479 5.962286 7.162246 7.162039 2.799025 5.822004 5.821552 8.055329 8.054971 0.000000 2.689568 4.882792 6.157002 4.992824 2.429793 5.281015 3.736162 3.069070 3.751779 3.752039 4.832753 4.832873 1.399647 3.938012 3.938405 5.808577 5.808805 2.416008 0.000000 4.516693 4.597435 5.850703 4.150868 2.429233 6.546341 3.712578 3.807076 4.650616 4.650360 5.993427 5.993215 1.399666 4.546031 4.545448 6.985078 6.984716 2.415854 2.416141 0.000000 6.928328 8.469160 9.909513 7.955529 4.235031 4.168560 8.134630 3.716288 2.427384 4.856497 2.821700 4.996184 4.896956 1.391639 6.133785 2.412384 6.355044 6.915078 5.110482 5.817612 0.000000 6.929017 9.621016 10.703010 9.690734 4.235584 4.168455 8.133658 3.716128 4.856334 2.427222 4.996160 2.821678 4.897142 6.133821 1.391668 6.354968 2.412321 6.914559 5.110987 5.816963 7.283003 0.000000 1.727159 3.705911 4.887208 4.116831 3.705390 6.602488 2.465108 4.462668 5.086792 5.086930 6.147788 6.147824 2.424149 5.103604 5.103801 7.034763 7.034851 1.395003 1.394869 2.789861 6.165066 6.165365 0.000000 4.018688 3.321049 4.495315 3.041485 3.704949 7.652266 2.429290 4.998930 5.781632 5.781330 7.096490 7.096223 2.424094 5.586148 5.585476 8.033619 8.033149 1.394784 2.789827 1.394789 6.762811 6.762020 2.416118 0.000000 7.626406 9.626422 11.052391 9.218325 5.058272 3.658940 9.188762 4.185026 2.786667 5.026837 2.435561 4.769632 5.852477 2.402035 6.408857 1.396983 6.012292 7.957886 5.935698 6.922229 1.389038 7.375794 7.052225 7.900532 0.000000 7.627024 10.643365 11.761596 10.736312 5.058729 3.658920 9.187881 4.184914 5.026728 2.786570 4.769690 2.435619 5.852619 6.408943 2.402015 6.012300 1.397011 7.957415 5.936126 6.921661 7.375860 1.388950 7.052473 7.899830 7.204928 0.000000 3.610564 1.778845 2.601368 2.616818 6.828495 9.705598 2.685051 7.669265 7.864548 8.576896 8.940559 9.549112 5.556585 7.296080 8.766716 9.420877 10.565631 3.341282 4.863419 5.301388 7.904989 9.879294 3.720470 4.277236 8.959335 10.724011 0.000000 5.994279 7.013929 8.338342 6.481353 1.015800 4.677957 6.123809 2.041126 2.937784 2.939594 4.186599 4.187824 2.048757 3.199955 3.203214 5.264736 5.266721 4.719669 3.312019 2.552833 4.544056 4.547481 4.471214 3.941912 5.420889 5.423720 7.400663 0.000000 5.771896 6.810942 8.260031 6.208949 2.541882 4.585145 6.399098 2.731906 2.185950 4.123929 3.436214 4.853522 3.018339 1.086880 5.083830 3.858546 6.227250 5.114774 3.572377 3.745931 2.125812 6.417009 4.612050 4.747748 3.371932 6.901878 6.600736 2.785222 0.000000 5.772509 7.796784 8.918077 7.727388 2.542388 4.585040 6.398249 2.731653 4.123695 2.185783 4.853430 3.436187 3.018468 5.083749 1.086912 6.227117 3.858554 5.114278 3.572858 3.745147 6.416898 2.125910 4.612331 4.746920 6.901748 3.371952 8.236267 2.788919 5.033365 0.000000 8.335416 10.998889 12.391108 10.761816 5.808290 2.617084 10.294112 4.547854 3.391273 4.797094 2.151528 3.960930 6.760768 3.860509 6.174196 1.088621 4.865608 9.021799 6.725386 8.010563 3.388564 6.781654 7.938877 9.053359 2.142653 6.223375 10.339704 6.237967 4.946687 6.951159 0.000000 8.335695 11.598722 12.813220 11.650586 5.808522 2.616957 10.293538 4.547740 4.796928 3.391214 3.960889 2.151486 6.760808 6.174202 3.860476 4.865506 1.088611 9.021472 6.725567 8.010215 6.781635 3.388536 7.938952 9.052922 6.223257 2.142749 11.390821 6.239578 6.951197 4.946688 4.738214 0.000000 2.811714 5.742958 6.994700 5.934314 2.671214 4.498408 4.610437 2.763617 3.289896 3.290576 4.138431 4.138850 2.163747 3.698180 3.699265 5.102414 5.103139 3.397311 1.087944 3.406693 4.770775 4.772089 2.148286 3.877716 5.378916 5.380084 5.465255 3.673053 3.637601 3.638793 5.934512 5.935122 0.000000 5.603962 5.304489 6.506556 4.633011 2.672536 6.854572 4.574234 4.088514 4.933232 4.931235 6.292572 6.291068 2.164757 4.787612 4.783421 7.276971 7.274328 3.395495 3.407026 1.087284 6.050048 6.045136 3.877058 2.146101 7.185528 7.181403 6.149140 2.356959 3.940855 3.935524 8.311550 8.309197 4.314232 0.000000 4.892664 3.225775 4.208691 2.736182 4.570965 8.636447 2.658727 5.929786 6.716043 6.710002 8.062636 8.057783 3.401247 6.442323 6.429590 8.983029 8.974174 2.165348 3.876552 2.143867 7.588981 7.572943 3.407741 1.086925 8.786940 8.773200 4.541987 4.626743 5.526784 5.511504 10.021026 10.013081 4.964468 2.451413 0.000000 7.275956 8.362974 9.790837 7.743399 4.878664 5.254137 8.250746 4.599645 3.412499 5.828173 3.907307 6.059264 5.372794 2.153408 7.047042 3.398654 7.427093 7.123785 5.607141 6.107952 1.085608 8.252177 6.508117 6.944272 2.151179 8.416076 7.749183 5.108920 2.442000 7.225780 4.284177 7.867083 5.402410 6.301682 7.681747 0.000000 7.276689 9.809527 10.793236 9.929252 4.879244 5.254039 8.249450 4.599466 5.828003 3.412325 6.059239 3.907291 5.372958 7.047063 2.153426 7.427018 3.398602 7.123071 5.607651 6.107124 8.252166 1.085615 6.508391 6.943237 8.416009 2.151091 10.214998 5.112756 7.225878 2.442095 7.867108 4.284178 5.403802 6.295700 7.661693 9.188487 0.000000 8.431308 10.360327 11.774656 9.934230 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381.7508999999997 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343326 0.000000 5.245964 1.624194 0.000000 5.369079 1.627518 2.843467 0.000000 5.252170 6.759451 8.284577 6.401131 0.000000 7.320485 10.329420 11.778508 10.305315 4.309537 0.000000 3.151441 2.064477 2.973944 2.941613 5.684390 9.158139 0.000000 5.619452 7.830823 9.335370 7.625201 1.422587 2.888120 6.695011 0.000000 6.588224 8.666299 10.225410 8.357490 2.453660 2.490767 7.773308 1.431371 0.000000 5.555858 8.386938 9.781632 8.398681 2.494695 2.497265 6.986062 1.430933 2.471490 0.000000 7.371744 9.901038 11.426684 9.705673 3.776902 1.369939 8.940327 2.479181 1.460010 2.821178 0.000000 6.471326 9.641799 11.022198 9.718592 3.801291 1.370579 8.275363 2.475015 2.812742 1.462286 2.347712 0.000000 4.110641 5.433249 6.922785 5.216055 1.405254 5.323492 4.280615 2.543254 3.649637 3.241852 4.922086 4.630951 0.000000 7.138985 8.570112 10.179274 8.051395 2.905705 3.769381 7.988684 2.527210 1.439203 3.815043 2.492381 4.247736 4.010081 0.000000 5.155780 8.065825 9.331465 8.204382 2.985129 3.772150 6.411122 2.532615 3.817157 1.439227 4.253444 2.493233 3.261785 5.055877 0.000000 8.529762 10.890308 12.444720 10.613170 4.949525 2.405023 10.108011 3.790856 2.497520 4.260131 1.439234 3.655644 6.116805 2.845390 5.690768 0.000000 6.874352 10.407165 11.677831 10.642104 4.992782 2.401825 8.877711 3.788976 4.252690 2.500018 3.653339 1.439965 5.637263 5.686925 2.846643 4.805907 0.000000 2.808018 2.906863 4.191756 3.279135 4.282119 7.832161 1.404930 5.302783 6.385608 5.665908 7.574196 6.986475 2.877539 6.631156 5.200860 8.750342 7.688908 0.000000 2.778271 5.073321 6.465913 5.279906 2.476499 5.365702 3.799925 3.045905 4.140500 3.343198 5.181589 4.573773 1.426004 4.689393 3.225021 6.412261 5.386586 2.491847 0.000000 4.625776 4.750154 6.216382 4.257794 2.439736 6.659083 3.728418 3.799741 4.811751 4.540691 6.173077 5.969168 1.428003 4.900830 4.369432 7.293706 6.943549 2.469445 2.460096 0.000000 8.295649 9.681194 11.293348 9.117649 4.297027 4.220444 9.251821 3.790135 2.462935 4.933031 2.852391 5.046188 5.384367 1.393234 6.269243 2.451877 6.441758 7.922663 5.989986 6.234633 0.000000 5.678346 8.976296 10.114106 9.279753 4.375915 4.217799 7.191437 3.792123 4.930134 2.461569 5.046027 2.850641 4.567682 6.266806 1.392089 6.440364 2.450808 6.124631 4.302015 5.619315 7.387924 0.000000 1.832371 3.905887 5.179625 4.420193 3.731521 6.697631 2.521050 4.438912 5.509482 4.655494 6.548903 5.855014 2.430242 5.942646 4.291929 7.748663 6.516542 1.429850 1.397040 2.793659 7.213364 5.171028 0.000000 4.119618 3.509804 4.887139 3.184549 3.725454 7.767291 2.434909 4.992619 6.039102 5.573176 7.360583 6.990735 2.457135 6.129025 5.196697 8.497023 7.837274 1.430987 2.836613 1.398562 7.435423 6.291982 2.427526 0.000000 8.941840 10.800578 12.392402 10.362018 5.156027 3.684718 10.250158 4.291003 2.860751 5.115528 2.461734 4.808548 6.308789 2.457877 6.539653 1.391131 6.070668 8.905657 6.753351 7.323383 1.436861 7.464349 8.038053 8.533665 0.000000 6.521136 10.112314 11.269022 10.450139 5.221674 3.681535 8.404610 4.291931 5.110869 2.862384 4.807293 2.461759 5.615069 6.537727 2.459174 6.069865 1.390437 7.322477 5.277193 6.803070 7.466278 1.437394 6.227828 7.545255 7.265806 0.000000 3.965294 1.932788 2.880883 2.855790 6.815827 9.853428 3.238323 7.657215 8.273952 8.259054 9.384381 9.334676 5.611593 8.116856 8.186606 10.233460 10.142302 3.614318 4.996705 5.341321 9.073106 9.100915 3.973909 4.423958 10.104069 10.036671 0.000000 6.102504 7.067493 8.621399 6.474976 1.022746 4.814805 6.158039 2.081701 2.688183 3.280396 4.083876 4.484330 2.061505 2.728768 3.816375 5.077681 5.733441 4.788096 3.344172 2.573276 4.054309 5.194703 4.475899 3.960143 5.068626 6.023892 7.213382 0.000000 6.832380 7.754643 9.375999 7.110322 2.590750 4.675737 7.299922 2.783459 2.200390 4.201939 3.489149 4.930714 3.501563 1.095876 5.243451 3.940198 6.357202 5.975323 4.349721 4.149668 2.153522 6.559599 5.480330 5.349045 3.447303 7.042223 7.404307 2.208610 0.000000 4.818084 7.286237 8.533160 7.367984 2.676121 4.675438 5.581406 2.785704 4.201526 2.195051 4.933058 3.486467 2.637397 5.238072 1.093395 6.356595 3.939694 4.385870 2.780522 3.512071 6.555305 2.154390 3.701278 4.271690 7.038179 3.448709 7.614937 3.452975 5.198456 0.000000 9.217841 11.827640 13.357669 11.621564 5.898846 2.584702 10.990034 4.643947 3.472265 4.854951 2.167407 3.951336 7.048190 3.939027 6.241451 1.094107 4.848181 9.645115 7.242726 8.275470 3.459892 6.796525 8.571634 9.461360 2.180049 6.200701 11.118996 6.084513 5.033745 7.023815 0.000000 7.721456 11.367344 12.636629 11.622488 5.932395 2.578021 9.882936 4.639830 4.844015 3.474303 3.944659 2.167256 6.639162 6.235086 3.940201 4.844858 1.094084 8.703346 6.358140 7.972619 6.795737 3.459481 7.484839 8.880924 6.199249 2.180074 10.995209 6.629381 7.021605 5.033228 4.639111 0.000000 2.891462 5.921620 7.268428 6.236783 2.741750 4.588265 4.683189 2.762326 3.752585 2.812889 4.552021 3.815841 2.195547 4.512220 2.898636 5.791998 4.577400 3.473190 1.092123 3.457774 5.725195 3.846744 2.165078 3.928615 6.286086 4.590003 5.582717 3.719557 4.420476 2.840826 6.526663 5.481500 0.000000 5.721902 5.448496 6.894257 4.672295 2.663440 6.958501 4.595619 4.079781 4.960015 4.947528 6.364641 6.359112 2.188312 4.884520 4.860901 7.402193 7.399153 3.456824 3.453650 1.096159 6.162876 6.144056 3.889818 2.161538 7.321368 7.314432 6.146881 2.372437 4.057364 4.008707 8.414733 8.414448 4.367742 0.000000 4.969275 3.365905 4.591971 2.750434 4.613245 8.771558 2.611995 5.948487 6.957182 6.565727 8.319008 8.002685 3.454941 6.935005 6.143056 9.419690 8.847077 2.162522 3.929538 2.175661 8.206452 7.211580 3.412753 1.093154 9.375871 8.511433 4.656252 4.677558 6.071579 5.159696 10.409622 9.902396 5.021453 2.505922 0.000000 8.868949 9.821291 11.435051 9.128134 4.952651 5.314781 9.602140 4.682571 3.455662 5.918226 3.947426 6.122074 5.938375 2.159668 7.203831 3.436176 7.526870 8.322988 6.612411 6.608066 1.095366 8.378749 7.740440 7.759302 2.194173 8.524492 9.186124 4.564411 2.476789 7.390166 4.360652 7.889951 6.460404 6.447088 8.436433 0.000000 5.765755 8.980813 9.991898 9.365574 5.039041 5.311598 7.071380 4.685000 5.915633 3.453448 6.121318 3.945540 5.015025 7.201080 2.157008 7.524097 3.435187 6.150512 4.705597 5.878212 8.377529 1.095277 5.336364 6.374134 8.520895 2.194594 9.276794 5.834870 7.394926 2.477914 7.889089 4.360649 4.408471 6.419606 7.211595 9.339122 0.000000 9.915785 11.694146 13.286229 11.219355 6.224040 4.564583 11.242946 5.386167 3.955837 6.183395 3.456624 5.777713 7.363023 3.441259 7.612645 2.161223 6.966245 9.915730 7.799177 8.337894 2.194159 8.496168 9.057445 9.536909 1.095249 8.215637 10.918051 6.082951 4.338501 8.129843 2.525674 6.977696 7.322323 8.299921 10.353784 2.515742 9.562982 0.000000 7.146015 10.882857 11.952154 11.313739 6.292936 4.560589 9.109834 5.387111 6.178326 3.957435 5.775404 3.456926 6.617027 7.610967 3.442241 6.964466 2.160854 8.119136 6.197814 7.763434 8.498337 2.195218 7.031951 8.421930 8.215315 1.095264 10.825107 7.096112 8.134520 4.340501 6.977763 2.526428 5.506307 8.294375 9.366656 9.567210 2.517127 9.124218 0.000000 2.625276 2.490843 3.040057 3.734865 6.203734 9.309335 1.040842 7.056233 8.144836 7.195113 9.204069 8.388706 4.809973 8.467650 6.568422 10.389327 8.867662 2.048397 4.041495 4.507513 9.714395 7.196436 2.655862 3.328358 10.620367 8.340052 3.280470 6.797562 7.869529 5.836737 11.210445 9.833987 4.748826 5.457141 3.630468 10.122371 7.028881 11.613022 8.963365 0.000000 3.631525 2.478133 2.969773 3.759738 7.336284 10.079706 3.423007 8.059660 8.728290 8.500588 9.737856 9.503205 6.102177 8.710796 8.347671 10.626205 10.183690 3.962329 5.263949 5.975886 9.676950 9.125396 4.134022 5.023122 10.607808 10.011432 1.098181 7.850546 8.091074 7.833616 11.448229 11.005109 5.723999 6.875625 5.330498 9.870213 9.245679 11.432980 10.719647 3.119023 0.000000 5.041452 2.461230 3.147218 3.015975 7.551354 10.621886 4.159981 8.421446 8.922803 9.131094 10.054210 10.193584 6.417266 8.611419 9.144312 10.801992 11.068490 4.561079 5.926654 6.061729 9.467705 10.110588 4.993926 5.181712 10.548889 11.029885 1.098963 7.848903 7.848594 8.571387 11.707033 11.902067 6.512142 6.755103 5.278393 9.460103 10.320769 11.296181 11.844689 4.281296 1.829116 0.000000 3.551251 2.478950 3.769497 3.027946 5.863355 8.827736 3.288815 6.654868 7.208645 7.319963 8.315826 8.370474 4.739737 7.037174 7.368045 9.142349 9.246074 3.212331 4.148735 4.625154 7.985533 8.348590 3.330738 3.935095 9.006124 9.235215 1.098473 6.270054 6.351555 6.856560 10.034795 10.084242 4.693372 5.449006 4.364761 8.122305 8.624929 9.824234 10.073756 3.441330 1.831149 1.826025 0.000000 0.2916149 0.0814139 0.0709577 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= 300 300 300 301 301 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 103898 LenC2= 16358 LenP2D= 49698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.25D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 297 297 298 298 298 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1942.02597586260 -1942.03532175011 -0.009345887508 -1942.51546111095 -0.480139360845 -1942.59532669889 -0.079865587933 -1942.70087030173 -0.105543602838 -1942.71351479142 -0.012644489698 -1942.72796953220 -0.014454740773 -1942.72929868826 -0.001329156068 -1942.72944865497 -0.000149966705 -1942.72945930986 -0.000010654889 -1942.72929678984 0.000162520017 -1942.72930472722 -0.000007937375 -1942.72929862659 0.000006100625 -1942.72930906563 -0.000010439038 -1942.72930938011 -0.000000314483 -1942.72930938983 -0.000000009721 -1942.72930939035 -0.000000000515 -1942.72930939041 -0.000000000064 -1942.72930939051 -0.000000000095 -1942.72930939038 0.000000000128 -1942.72930939 20 1.938059018630e+03 -9.868140322090e+03 3.335400357181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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. 1.81723605e+00 -1.82614356e-01 1.86995613e-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 17 16 8 8 7 7 7 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 -0.009373936 0.001300449 0.043284605 0.072374540 0.005617067 0.095635979 -0.160279184 0.068591832 0.028773860 0.041660648 -0.076801176 -0.154977410 -0.005155263 0.001633294 -0.022949812 0.028826754 -0.005072722 0.017024136 0.037983043 0.036038046 0.002422854 -0.022086223 0.003383459 0.004257381 -0.025135092 0.007290146 -0.014252037 -0.025997447 0.001381956 -0.014338555 0.012959348 0.010924757 0.005716327 0.008902118 -0.014524477 0.005006061 0.024534957 -0.004410378 0.005785928 -0.013556272 -0.025351934 -0.006333623 -0.005054179 0.028719545 -0.004907803 0.015754572 -0.040141901 0.011230565 0.027110923 0.032734172 0.013210772 -0.031746832 0.007399476 0.004285528 0.004839339 0.000214040 0.015723545 -0.008119123 0.000736981 -0.013252521 -0.025666122 0.006858261 -0.014886076 -0.026407322 0.002121259 -0.015102967 0.020759815 -0.003786051 -0.032304827 0.009570667 0.000222136 -0.014555088 0.029392642 0.002062807 0.016518828 0.027323003 -0.011853259 0.016186346 0.005904399 -0.032853114 0.030415503 -0.002576279 0.000427747 -0.007638203 -0.003776880 0.006409386 -0.001863707 -0.005545684 -0.004849059 -0.002068063 0.004016459 0.003793528 0.001960073 0.002653891 -0.004925483 0.001736521 0.003783173 -0.000289749 0.002300934 0.001968898 -0.000238885 -0.005817337 -0.005160748 0.000772040 0.000901402 -0.004163108 -0.004648576 -0.002054939 -0.002538321 0.005790112 -0.001733875 0.003005287 -0.005205319 0.001992615 0.004409462 0.003906238 0.002254950 -0.008101900 -0.000206011 -0.002320956 0.000745846 0.002296945 0.003926962 -0.003579086 -0.005053737 0.000126966 0.005539220 -0.000413846 0.000679156 0.160279184 0.028288020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1942.82803325915 -1942.82804766447 -0.000014405317 -1942.82804366896 0.000003995516 -1942.82804801722 -0.000004348263 -1942.82804812121 -0.000000103990 -1942.82804813571 -0.000000014505 -1942.82804814757 -0.000000011861 -1942.82804814776 -0.000000000182 -1942.82804814785 -0.000000000097 -1942.82804814779 0.000000000062 -1942.82804815 10 1.935160635505e+03 -9.716406181921e+03 3.261646951934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 939524096 MDV= 939316355 LenX= 939316355 LenY= 939214790 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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-0.003879 0.020443 0.034074 0.063268 0.074823 0.079630 0.086613 0.088910 0.097286 0.098658 0.112788 0.119995 0.122415 0.123240 0.125187 0.130226 0.137446 0.139099 0.141687 0.145041 0.147992 0.154408 0.162385 0.163207 0.186057 0.189646 0.195740 0.203447 0.207999 0.211265 0.215013 0.219212 0.225937 0.228196 0.233151 0.235255 0.241160 0.244385 0.254473 0.257447 0.262021 0.268546 0.273290 0.281847 0.289608 0.293783 0.300549 0.304788 0.312816 0.317519 0.327898 0.330126 0.333045 0.338499 0.343375 0.344894 0.353592 0.355986 0.359068 0.362282 0.365297 0.365791 0.367268 0.370119 0.373332 0.377671 0.381897 0.386584 0.389581 0.392996 0.399116 0.406729 0.411097 0.415344 0.417584 0.420403 0.430951 0.438510 0.444097 0.452796 0.461378 0.465016 0.469996 0.477058 0.492968 0.504906 0.513165 0.515394 0.522358 0.533794 0.544266 0.545738 0.558393 0.561259 0.579101 0.584941 0.587453 0.593877 0.604806 0.610870 0.615717 0.618797 0.626633 0.630209 0.640938 0.648471 0.662085 0.667461 0.672440 0.683543 0.691412 0.691711 0.695008 0.714039 0.720753 0.728243 0.736055 0.756665 0.760678 0.771954 0.784726 0.791801 0.805637 0.815286 0.833955 0.848291 0.860597 0.883965 0.885860 0.894240 0.909124 0.921624 0.927429 0.933696 0.944654 0.952826 0.960504 0.965928 0.984791 0.991626 0.997289 1.001997 1.013781 1.031031 1.045182 1.070061 1.090170 1.100439 1.119086 1.128266 1.137202 1.138991 1.158390 1.167351 1.185116 1.194802 1.216219 1.232600 1.240598 1.290669 1.333119 1.336516 1.359184 1.426019 1.452885 1.458255 1.487166 1.498347 1.532193 1.562454 5.067053 5.076970 5.098949 5.863173 5.889016 5.903916 7.275927 8.819447 22.239966 22.298718 22.433408 22.490114 22.499103 22.518545 22.547988 22.553087 22.565839 22.586925 22.617944 22.623036 22.663337 22.668308 22.674131 22.695661 22.740653 22.753120 22.757497 22.783064 31.492426 31.529462 31.567310 41.407963 41.430155 191.494708 217.725237 137.016881 121.097999 29.119191 29.119223 22.045126 22.047434 22.045175 15.955321 15.956787 15.954690 15.955218 15.953312 15.953470 15.954480 15.952448 15.952704 15.953113 15.954063 15.954720 15.954307 15.955763 15.955681 15.955189 15.955159 15.954570 15.953991 15.953940 21.398387 18.405451 20.479742 20.497668 20.497415 17.467119 17.473974 17.476738 2.611215 1.826379 2.854449 1.821203 1.874617 2.278011 1.530007 1.910384 1.733241 1.694260 1.806442 1.638051 1.795582 1.709419 1.785212 1.775488 1.670860 1.989013 1.569527 1.914104 1.849644 1.500223 1.547153 1.511211 1.424998 1.369759 1.330745 1.495361 1.540334 1.526211 1.429168 1.313252 1.455207 1.435418 1.735235 1.467245 1.613180 1.415767 1.185310 1.250706 1.366422 1.502361 1.177680 1.888974 1.701976 1.553273 1.391888 1.483863 1.046012 1.515275 1.423015 1.402648 1.573281 1.562585 1.437915 2.211958 1.338543 2.059575 1.344046 1.576756 1.606834 2.164130 1.871435 1.505182 2.294020 1.910672 1.470778 1.739184 2.467953 1.743480 1.501638 1.514579 2.276357 1.999643 2.596268 2.038259 1.707279 2.635382 1.615205 2.742831 1.469402 1.411148 1.733095 1.654090 1.342192 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97484 1.00993 1.08788 0.93669 1.80242 1.80077 1.78414 0.22731 0.22784 0.22882 0.91896 0.89383 0.68558 0.95418 0.94121 0.61440 0.74111 1.22726 0.97870 1.00508 1.16123 0.57507 1.79703 1.79669 1.79595 0.20943 0.20973 0.20932 0.69462 0.68926 0.68621 0.41633 0.44982 0.37556 1.13289 0.85889 0.98190 1.01961 0.91126 1.12897 1.21162 0.33147 0.45500 0.50099 1.13287 0.85891 0.98001 1.01899 1.19973 1.07615 0.98076 0.49285 0.43305 0.36417 1.15904 0.83119 0.80848 0.77679 0.96320 1.14058 1.02973 0.13172 0.40110 0.26419 1.15977 0.83021 0.88636 0.78544 1.08087 0.92124 0.91425 0.28026 -0.09894 0.26820 1.15989 0.83026 0.87455 0.90755 0.93045 0.87913 1.07388 0.19852 0.31295 0.30588 1.17434 0.81382 0.75589 0.36354 0.81638 0.94886 0.80865 0.05763 -0.10381 0.14483 1.17431 0.81376 0.74927 0.48108 0.89280 0.91198 0.81484 -0.11486 -0.12561 0.15447 1.17431 0.81377 0.75037 0.45065 0.87376 0.91416 0.83068 -0.04298 -0.10981 0.10872 1.17438 0.81378 0.76619 0.40397 0.87702 0.90152 0.80107 0.13474 0.02232 0.20115 1.17438 0.81378 0.76558 0.41188 0.86970 0.89672 0.81069 0.15581 0.03534 0.17769 1.17441 0.81406 0.76648 0.32897 0.83670 0.80355 0.92379 -0.07298 0.16500 -0.22508 1.17436 0.81402 0.74909 0.55313 0.91171 0.90828 0.79934 0.18809 0.03908 0.25149 1.17436 0.81397 0.75199 0.54723 0.89871 0.90504 0.81667 0.18546 0.01726 0.22694 1.17440 0.81399 0.75699 0.54739 0.90853 0.90782 0.79008 0.18604 0.01335 0.20527 1.17440 0.81398 0.75637 0.55099 0.89557 0.91160 0.80024 0.18380 0.00409 0.21376 1.17432 0.81403 0.75595 0.34019 0.83578 0.85100 0.90664 -0.05510 0.17027 -0.13584 1.17428 0.81401 0.74749 0.51115 0.91851 0.82451 0.90554 0.09626 0.21488 0.12921 1.17431 0.81410 0.74469 0.56060 0.90201 0.82111 0.91447 0.12828 0.25419 0.16356 1.17442 0.81411 0.75502 0.54526 0.88268 0.93662 0.78184 0.04335 0.12072 0.20113 1.17441 0.81410 0.75460 0.55010 0.86537 0.94295 0.79394 0.06386 0.13644 0.16219 1.17451 0.81378 0.74010 0.75614 0.95009 0.83171 0.74317 0.07351 0.24702 -0.04819 1.17443 0.81399 0.76136 0.53698 0.93079 0.76445 0.90249 0.08194 0.18447 0.08400 1.17442 0.81413 0.75588 0.54983 0.88178 0.93940 0.78128 0.04747 0.10360 0.18452 1.17442 0.81412 0.75579 0.55394 0.86613 0.93984 0.79629 0.06605 0.08820 0.18060 1.17433 0.81426 0.73636 0.79732 0.95722 0.89125 0.82827 0.21265 0.19879 0.15149 0.49423 0.19123 0.51627 0.25430 0.51549 0.21801 0.51166 0.21912 0.51175 0.21961 0.50867 0.19098 0.51335 0.24727 0.50713 0.20859 0.51527 0.25175 0.51517 0.24940 0.51481 0.24831 0.51486 0.24830 0.49193 0.22958 0.50171 0.22670 0.50071 0.20494 0.50194 0.22193 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 Cl S O O N N N 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 -0.056656 0.981597 -0.532583 -0.537500 -0.505999 -0.027678 -0.473071 0.219871 0.247972 0.236372 -0.096128 -0.111575 0.485112 -0.388605 -0.337618 -0.303865 -0.304806 0.342774 -0.335829 -0.477326 -0.255135 -0.257971 -0.281842 -0.234895 -0.232305 -0.235394 -0.761939 0.314548 0.229429 0.266494 0.269218 0.268640 0.300346 0.239383 0.284276 0.232983 0.235434 0.236881 0.236843 0.278490 0.271585 0.294342 0.276130 0.00000 2.16730878e+00 -9.07937049e-01 1.99009441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5087 -2.3077 0.5058 5.9940 -230.2233 -154.2489 -164.9538 10.4136 -14.9318 2.8507 -47.0813 28.8931 18.1882 10.4136 -14.9318 2.8507 672.0539 -79.5719 -71.0051 150.9311 -106.5303 94.8356 47.9867 -19.4151 -11.9560 29.8951 -18590.4991 -3255.3319 -1347.7364 1411.9573 -173.0313 734.5513 -245.5680 171.2917 -330.7383 -2889.3501 -2652.4416 -881.6180 -201.1021 69.7319 294.2084 0 -1942.8280481 5.665E-9 1.145E-5 -35.0038048,21.4813284,13.5224764,7.7422706,-11.1014482,2.1194107 C01 [X(C20H16Cl1N3O2S1)] 2.1673088 -0.907937 0.1990094 @ -0.000003290 0.000002991 0.000013865 -0.000029482 -0.000048748 0.000017598 0.000018785 -0.000014879 -0.000002878 0.000012505 0.000005681 0.000012317 0.000014154 0.000014057 0.000003377 0.000008995 0.000007649 0.000001606 -0.000024552 0.000021101 0.000005849 -0.000017197 0.000002151 -0.000008608 0.000006479 0.000002246 0.000005828 -0.000005800 -0.000000023 -0.000005928 -0.000005401 0.000009227 -0.000003147 -0.000006335 -0.000008621 0.000000323 -0.000002272 0.000001461 0.000016969 0.000003267 -0.000007605 -0.000002012 0.000004378 0.000010519 0.000001580 0.000006400 -0.000013040 -0.000002321 0.000001514 0.000024358 0.000002697 0.000033017 -0.000028057 0.000005704 0.000009736 -0.000007256 -0.000010896 -0.000007283 -0.000002294 -0.000004948 -0.000005189 0.000006861 -0.000004417 -0.000014243 -0.000001966 -0.000005045 -0.000015983 0.000000249 -0.000024703 0.000007670 0.000000709 -0.000006301 0.000013864 0.000009773 0.000006508 0.000009761 -0.000002951 0.000004034 -0.000016603 0.000025396 -0.000050408 0.000002483 -0.000005102 -0.000001369 0.000000027 0.000002530 0.000002077 -0.000004064 0.000000862 -0.000000347 0.000002684 0.000009865 0.000001487 -0.000001719 -0.000001058 0.000000271 -0.000002109 -0.000004454 0.000002725 0.000001722 -0.000003832 -0.000000231 -0.000003315 -0.000004555 0.000003204 0.000004988 0.000000356 0.000001019 -0.000003206 0.000003319 -0.000001031 0.000003964 0.000002462 -0.000001726 -0.000006242 0.000005576 0.000000766 -0.000004674 0.000003374 0.000008310 0.000013828 -0.000004932 0.000005315 -0.000002256 -0.000003875 0.000013203 0.000000996 -0.000009524 -0.000000315 381.7508999999997 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000149490 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H16ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7508999999997 0 1 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17432.inp" -scrdir="/scratch/" chk=000149490-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 000149490 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 35 32 16 16 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 2 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 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| 0.000207 0.000047 0.079357 0.026272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.101311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2576.7705856990 318 736 318 103 103 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 43 43 43 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 0 381.7508999999997 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343326 0.000000 5.245965 1.624193 0.000000 5.369079 1.627519 2.843467 0.000000 5.252171 6.759451 8.284577 6.401131 0.000000 7.320486 10.329420 11.778508 10.305315 4.309537 0.000000 3.151441 2.064478 2.973944 2.941613 5.684389 9.158139 0.000000 5.619453 7.830824 9.335370 7.625200 1.422588 2.888120 6.695011 0.000000 6.588225 8.666299 10.225411 8.357489 2.453661 2.490767 7.773308 1.431371 0.000000 5.555858 8.386938 9.781632 8.398681 2.494695 2.497265 6.986062 1.430933 2.471490 0.000000 7.371745 9.901038 11.426684 9.705673 3.776903 1.369938 8.940328 2.479182 1.460011 2.821178 0.000000 6.471326 9.641799 11.022198 9.718592 3.801291 1.370579 8.275363 2.475015 2.812743 1.462286 2.347712 0.000000 4.110642 5.433250 6.922786 5.216055 1.405253 5.323492 4.280616 2.543254 3.649637 3.241852 4.922086 4.630951 0.000000 7.138986 8.570113 10.179275 8.051394 2.905706 3.769381 7.988685 2.527210 1.439203 3.815043 2.492382 4.247736 4.010081 0.000000 5.155780 8.065826 9.331465 8.204382 2.985129 3.772150 6.411122 2.532615 3.817157 1.439227 4.253444 2.493232 3.261785 5.055877 0.000000 8.529762 10.890308 12.444720 10.613169 4.949525 2.405022 10.108010 3.790856 2.497520 4.260131 1.439234 3.655644 6.116804 2.845390 5.690768 0.000000 6.874352 10.407165 11.677831 10.642103 4.992782 2.401826 8.877710 3.788975 4.252689 2.500018 3.653338 1.439965 5.637262 5.686925 2.846643 4.805906 0.000000 2.808018 2.906863 4.191757 3.279135 4.282119 7.832161 1.404930 5.302783 6.385608 5.665908 7.574196 6.986475 2.877540 6.631157 5.200861 8.750343 7.688908 0.000000 2.778272 5.073322 6.465913 5.279906 2.476498 5.365701 3.799926 3.045905 4.140499 3.343197 5.181589 4.573772 1.426004 4.689393 3.225021 6.412261 5.386585 2.491847 0.000000 4.625776 4.750154 6.216383 4.257794 2.439735 6.659083 3.728418 3.799741 4.811750 4.540691 6.173077 5.969168 1.428003 4.900830 4.369432 7.293706 6.943549 2.469446 2.460096 0.000000 8.295649 9.681195 11.293348 9.117649 4.297027 4.220443 9.251821 3.790135 2.462935 4.933031 2.852391 5.046188 5.384366 1.393233 6.269242 2.451877 6.441757 7.922663 5.989985 6.234633 0.000000 5.678346 8.976296 10.114106 9.279752 4.375914 4.217798 7.191437 3.792122 4.930133 2.461568 5.046026 2.850640 4.567681 6.266806 1.392089 6.440363 2.450807 6.124630 4.302014 5.619315 7.387923 0.000000 1.832371 3.905887 5.179625 4.420193 3.731520 6.697631 2.521050 4.438911 5.509482 4.655494 6.548903 5.855014 2.430243 5.942646 4.291929 7.748662 6.516541 1.429851 1.397040 2.793659 7.213363 5.171028 0.000000 4.119619 3.509804 4.887139 3.184549 3.725454 7.767291 2.434909 4.992619 6.039102 5.573176 7.360583 6.990735 2.457135 6.129026 5.196697 8.497023 7.837273 1.430987 2.836613 1.398562 7.435422 6.291981 2.427526 0.000000 8.941841 10.800578 12.392402 10.362017 5.156027 3.684718 10.250158 4.291003 2.860751 5.115528 2.461734 4.808548 6.308789 2.457877 6.539653 1.391131 6.070668 8.905658 6.753351 7.323382 1.436861 7.464349 8.038053 8.533665 0.000000 6.521136 10.112314 11.269022 10.450138 5.221673 3.681535 8.404610 4.291930 5.110868 2.862384 4.807292 2.461758 5.615067 6.537726 2.459173 6.069864 1.390436 7.322477 5.277193 6.803070 7.466277 1.437393 6.227827 7.545255 7.265805 0.000000 3.965294 1.932787 2.880882 2.855789 6.815826 9.853428 3.238323 7.657215 8.273952 8.259053 9.384382 9.334675 5.611594 8.116856 8.186606 10.233460 10.142302 3.614318 4.996705 5.341320 9.073105 9.100914 3.973908 4.423958 10.104068 10.036670 0.000000 6.102505 7.067493 8.621399 6.474976 1.022747 4.814805 6.158039 2.081700 2.688182 3.280395 4.083876 4.484330 2.061504 2.728768 3.816375 5.077680 5.733441 4.788096 3.344171 2.573276 4.054308 5.194703 4.475899 3.960143 5.068626 6.023891 7.213381 0.000000 6.832381 7.754644 9.375999 7.110321 2.590750 4.675737 7.299922 2.783460 2.200390 4.201940 3.489149 4.930715 3.501564 1.095876 5.243452 3.940198 6.357202 5.975324 4.349721 4.149668 2.153521 6.559598 5.480331 5.349045 3.447303 7.042223 7.404307 2.208610 0.000000 4.818085 7.286237 8.533161 7.367983 2.676121 4.675438 5.581406 2.785703 4.201526 2.195051 4.933058 3.486467 2.637397 5.238072 1.093395 6.356595 3.939693 4.385870 2.780522 3.512071 6.555305 2.154390 3.701278 4.271690 7.038179 3.448708 7.614937 3.452975 5.198457 0.000000 9.217842 11.827641 13.357670 11.621564 5.898847 2.584702 10.990035 4.643947 3.472265 4.854952 2.167407 3.951337 7.048190 3.939026 6.241452 1.094107 4.848181 9.645116 7.242727 8.275470 3.459891 6.796525 8.571634 9.461361 2.180049 6.200701 11.118996 6.084513 5.033746 7.023815 0.000000 7.721456 11.367344 12.636629 11.622487 5.932395 2.578021 9.882936 4.639830 4.844015 3.474303 3.944658 2.167255 6.639162 6.235086 3.940200 4.844857 1.094085 8.703346 6.358140 7.972619 6.795736 3.459481 7.484838 8.880924 6.199248 2.180074 10.995209 6.629381 7.021605 5.033228 4.639111 0.000000 2.891463 5.921621 7.268429 6.236783 2.741749 4.588265 4.683190 2.762325 3.752585 2.812888 4.552021 3.815840 2.195547 4.512220 2.898635 5.791998 4.577400 3.473190 1.092123 3.457774 5.725194 3.846743 2.165078 3.928614 6.286086 4.590002 5.582718 3.719556 4.420476 2.840826 6.526663 5.481500 0.000000 5.721903 5.448497 6.894257 4.672295 2.663439 6.958501 4.595619 4.079781 4.960014 4.947527 6.364641 6.359112 2.188312 4.884520 4.860900 7.402193 7.399152 3.456824 3.453650 1.096159 6.162876 6.144055 3.889818 2.161538 7.321368 7.314431 6.146881 2.372437 4.057364 4.008707 8.414733 8.414447 4.367741 0.000000 4.969275 3.365906 4.591971 2.750433 4.613244 8.771558 2.611995 5.948487 6.957182 6.565726 8.319009 8.002685 3.454942 6.935005 6.143056 9.419690 8.847076 2.162522 3.929538 2.175661 8.206452 7.211580 3.412754 1.093154 9.375871 8.511432 4.656252 4.677558 6.071579 5.159697 10.409622 9.902396 5.021453 2.505922 0.000000 8.868950 9.821291 11.435051 9.128134 4.952651 5.314780 9.602140 4.682571 3.455662 5.918226 3.947426 6.122074 5.938374 2.159667 7.203830 3.436176 7.526869 8.322989 6.612411 6.608065 1.095366 8.378748 7.740439 7.759302 2.194173 8.524490 9.186124 4.564411 2.476789 7.390165 4.360652 7.889950 6.460403 6.447087 8.436433 0.000000 5.765756 8.980814 9.991899 9.365574 5.039041 5.311598 7.071380 4.685000 5.915634 3.453448 6.121317 3.945539 5.015025 7.201080 2.157008 7.524097 3.435187 6.150512 4.705597 5.878213 8.377529 1.095277 5.336364 6.374135 8.520895 2.194593 9.276794 5.834870 7.394926 2.477914 7.889090 4.360648 4.408470 6.419606 7.211595 9.339122 0.000000 9.915786 11.694147 13.286230 11.219355 6.224040 4.564582 11.242946 5.386168 3.955837 6.183395 3.456625 5.777713 7.363023 3.441258 7.612645 2.161223 6.966245 9.915730 7.799177 8.337894 2.194159 8.496168 9.057445 9.536909 1.095249 8.215637 10.918052 6.082951 4.338501 8.129843 2.525674 6.977695 7.322323 8.299921 10.353784 2.515742 9.562982 0.000000 7.146016 10.882857 11.952155 11.313739 6.292936 4.560589 9.109834 5.387110 6.178326 3.957435 5.775403 3.456926 6.617027 7.610967 3.442241 6.964465 2.160854 8.119137 6.197815 7.763435 8.498336 2.195218 7.031952 8.421930 8.215314 1.095265 10.825107 7.096112 8.134520 4.340502 6.977763 2.526428 5.506307 8.294374 9.366657 9.567209 2.517127 9.124218 0.000000 2.625275 2.490843 3.040058 3.734865 6.203733 9.309335 1.040843 7.056233 8.144836 7.195113 9.204069 8.388706 4.809974 8.467650 6.568422 10.389326 8.867662 2.048396 4.041495 4.507513 9.714394 7.196436 2.655862 3.328358 10.620367 8.340051 3.280469 6.797562 7.869529 5.836737 11.210445 9.833987 4.748826 5.457141 3.630468 10.122371 7.028882 11.613022 8.963365 0.000000 3.631525 2.478133 2.969773 3.759737 7.336283 10.079706 3.423007 8.059660 8.728290 8.500587 9.737856 9.503204 6.102177 8.710796 8.347670 10.626204 10.183689 3.962328 5.263948 5.975885 9.676949 9.125395 4.134021 5.023122 10.607807 10.011431 1.098181 7.850545 8.091074 7.833616 11.448229 11.005108 5.723999 6.875625 5.330497 9.870213 9.245678 11.432980 10.719647 3.119022 0.000000 5.041452 2.461230 3.147217 3.015974 7.551354 10.621887 4.159981 8.421446 8.922803 9.131094 10.054210 10.193584 6.417266 8.611419 9.144312 10.801992 11.068490 4.561079 5.926654 6.061728 9.467705 10.110588 4.993926 5.181712 10.548889 11.029885 1.098964 7.848903 7.848595 8.571387 11.707034 11.902067 6.512143 6.755103 5.278393 9.460104 10.320769 11.296182 11.844689 4.281296 1.829116 0.000000 3.551251 2.478950 3.769497 3.027945 5.863354 8.827736 3.288816 6.654868 7.208646 7.319963 8.315827 8.370474 4.739738 7.037174 7.368046 9.142349 9.246074 3.212331 4.148735 4.625154 7.985533 8.348590 3.330738 3.935095 9.006124 9.235215 1.098473 6.270054 6.351555 6.856560 10.034795 10.084242 4.693372 5.449007 4.364761 8.122305 8.624930 9.824235 10.073756 3.441330 1.831149 1.826026 0.000000 C20H16ClN3O2S 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 0 381.7508999999997 AuxInfo=1/0/N:27,21,22,25,26,14,15,16,17,20,24,19,13,9,10,23,11,12,18,8,1,5,6,7,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(17,18)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,25.1,26.1/rA:43ClSO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;s5;s8;s8;s6s9;s6s10;s5;s9;s10;s11;s12;s7;s13;s13;s14;s15;s1s18s19;s18s20;s16s21;s17s22;s2;s5;s14;s15;s16;s17;s19;s20;s24;s21;s22;s25;s26;s7;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2916149 0.0814139 0.0709577 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= 103898 LenC2= 16358 LenP2D= 49698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.25D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 299 299 299 299 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1942.09982828953 -1941.68661690174 0.413211387786 -1942.18193283050 -0.495315928760 -1942.48084585381 -0.298913023305 -1942.65846480956 -0.177618955754 -1942.69620319961 -0.037738390049 -1942.81823618406 -0.122032984451 -1942.82324078606 -0.005004601993 -1942.82631844331 -0.003077657251 -1942.82761542529 -0.001296981985 -1942.82773404903 -0.000118623742 -1942.82774672641 -0.000012677370 -1942.82804682353 -0.000300097121 -1942.82805859383 -0.000011770308 -1942.82803936659 0.000019227242 -1942.82806157211 -0.000022205520 -1942.82806275842 -0.000001186309 -1942.82806277756 -0.000000019136 -1942.82806278313 -0.000000005569 -1942.82806278341 -0.000000000288 -1942.82806278348 -0.000000000064 -1942.82806278347 0.000000000011 -1942.82806278346 0.000000000009 -1942.82806278 23 1.935160706563e+03 -9.716406715658e+03 3.261647360613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523344 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= 680000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 3.25D+03 5.01D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 9.74D+02 7.32D+00. 129 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 5.04D+00 2.67D-01. 129 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 8.01D-03 1.40D-02. 113 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 5.06D-06 1.54D-04. 18 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 5.18D-10 2.86D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.08D-13 5.69D-08. 1 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 4.50D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 651 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 542.706 -4.426 352.338 16.658 -1.114 198.673 1217.603 -12.046 823.663 50.385 30.764 439.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7680.100S 2017-07-30T15:56:14.000+02:00 -100.73103 -88.28300 -18.76952 -18.76873 -14.06334 -14.03933 -14.00660 -9.99288 -9.98954 -9.98380 -9.97008 -9.95886 -9.95837 -9.95259 -9.94393 -9.94287 -9.93948 -9.93408 -9.93373 -9.93129 -9.92969 -9.92727 -9.92609 -9.92509 -9.92502 -9.92102 -9.91897 -9.20987 -7.87511 -7.03538 -7.02197 -7.02181 -5.89541 -5.89307 -5.89174 -0.96834 -0.90922 -0.88140 -0.87826 -0.86359 -0.80950 -0.79549 -0.78817 -0.77352 -0.74001 -0.71159 -0.70581 -0.70058 -0.69518 -0.68039 -0.66739 -0.61840 -0.59629 -0.59263 -0.58448 -0.57602 -0.55245 -0.55215 -0.52031 -0.51328 -0.49947 -0.49319 -0.48188 -0.46026 -0.44479 -0.44039 -0.43461 -0.42826 -0.42662 -0.42607 -0.42235 -0.41747 -0.40878 -0.40480 -0.40102 -0.39669 -0.39213 -0.38928 -0.38492 -0.37948 -0.37537 -0.35508 -0.34665 -0.34342 -0.34067 -0.33183 -0.32570 -0.32079 -0.30956 -0.30229 -0.29840 -0.29117 -0.26268 -0.25271 -0.24964 -0.24651 -0.24387 -0.24358 -0.24309 -0.23934 -0.21827 -0.20938 -0.19229 -0.12966 -0.11750 -0.06853 -0.06522 -0.05130 -0.04946 -0.04282 -0.03559 -0.02146 -0.01824 -0.00387 0.02044 0.03408 0.06326 0.07483 0.07963 0.08664 0.08892 0.09730 0.09866 0.11280 0.12001 0.12243 0.12325 0.12520 0.13024 0.13745 0.13909 0.14170 0.14505 0.14800 0.15443 0.16241 0.16321 0.18609 0.18967 0.19574 0.20347 0.20800 0.21130 0.21503 0.21924 0.22595 0.22820 0.23316 0.23530 0.24122 0.24440 0.25448 0.25743 0.26205 0.26862 0.27332 0.28183 0.28967 0.29384 0.30057 0.30479 0.31286 0.31754 0.32790 0.33016 0.33308 0.33851 0.34337 0.34491 0.35359 0.35598 0.35907 0.36231 0.36529 0.36583 0.36728 0.37010 0.37333 0.37767 0.38189 0.38652 0.38960 0.39301 0.39913 0.40673 0.41112 0.41534 0.41759 0.42040 0.43093 0.43851 0.44411 0.45281 0.46137 0.46502 0.46999 0.47704 0.49294 0.50490 0.51316 0.51542 0.52237 0.53380 0.54429 0.54574 0.55842 0.56125 0.57911 0.58493 0.58743 0.59387 0.60481 0.61087 0.61570 0.61879 0.62659 0.63023 0.64094 0.64846 0.66209 0.66746 0.67243 0.68353 0.69142 0.69172 0.69502 0.71407 0.72077 0.72823 0.73604 0.75664 0.76068 0.77194 0.78475 0.79187 0.80562 0.81528 0.83395 0.84829 0.86063 0.88395 0.88586 0.89425 0.90913 0.92163 0.92743 0.93371 0.94466 0.95286 0.96051 0.96597 0.98484 0.99175 0.99733 1.00205 1.01381 1.03102 1.04520 1.07006 1.09014 1.10047 1.11910 1.12831 1.13717 1.13898 1.15842 1.16740 1.18515 1.19483 1.21624 1.23263 1.24063 1.29071 1.33310 1.33652 1.35917 1.42602 1.45285 1.45827 1.48718 1.49839 1.53221 1.56248 5.06704 5.07694 5.09895 5.86312 5.88900 5.90387 7.27590 8.81944 22.23997 22.29872 22.43342 22.49013 22.49910 22.51854 22.54800 22.55310 22.56584 22.58694 22.61796 22.62303 22.66335 22.66831 22.67414 22.69566 22.74066 22.75311 22.75751 22.78308 31.49242 31.52948 31.56732 41.40796 41.43015 191.49470 217.72522 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 Cl S O O N N N 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 -0.056494 0.981547 -0.532570 -0.537497 -0.505962 -0.027748 -0.473137 0.220144 0.247799 0.236286 -0.096051 -0.111539 0.485047 -0.388557 -0.337515 -0.303897 -0.304822 0.342896 -0.335649 -0.477274 -0.255215 -0.258039 -0.282234 -0.234831 -0.232307 -0.235375 -0.761920 0.314522 0.229392 0.266459 0.269216 0.268657 0.300243 0.239417 0.284274 0.233017 0.235435 0.236880 0.236841 0.278513 0.271579 0.294339 0.276131 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 27 Cl S O O N N N C C C C C C C C C C C C C C C C C C C C -0.056494 0.981547 -0.532570 -0.537497 -0.191440 -0.027748 -0.194625 0.220144 0.247799 0.236286 -0.096051 -0.111539 0.485047 -0.159165 -0.071055 -0.034681 -0.036165 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