Gaussian 09 GINC-KIMIK2022 CBGUSER 000170311 EM64L-G09RevD.01 6-Sep-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 286.2443999999998 0 1 AuxInfo=1/0/N:21,12,10,11,8,9,15,18,14,7,13,17,16,19,20,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:40SOO1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1;s13;s13;s4s14;s5s16;s15s17;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s4;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20300.inp" -scrdir="/scratch/" chk=000170311.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 000170311 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 32 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 21 21 21 7 13 20 21 20 16 19 36 17 19 19 20 37 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 18 34 17 18 35 38 39 40 1.8246 1.7878 1.3702 1.4324 1.2248 1.3712 1.3671 1.0112 1.3759 1.3142 1.3705 1.3959 1.0169 1.5317 1.5316 1.0966 1.5286 1.098 1.097 1.5287 1.0951 1.098 1.5261 1.0959 1.097 1.526 1.097 1.0959 1.0958 1.097 1.3982 1.3962 1.3952 1.0847 1.4005 1.0881 1.3921 1.4051 1.0854 1.0942 1.094 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 16 16 19 17 19 19 20 1 1 1 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 14 13 13 16 13 13 18 4 4 14 5 5 16 15 15 17 4 4 5 2 2 3 2 2 2 38 38 39 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 19 36 36 19 20 37 37 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 18 34 34 14 17 17 16 18 18 17 35 35 5 6 6 3 6 6 38 39 40 39 40 40 101.1725 116.0865 107.7774 126.1321 126.0906 105.0475 127.3344 116.2018 116.4638 110.0686 110.0564 108.1441 111.4567 107.9235 109.1024 111.1312 110.4385 110.4373 108.7049 108.9013 107.1181 111.1251 111.7674 110.4536 107.5024 108.684 107.151 111.6735 109.6219 109.4137 109.6454 109.4353 106.9333 111.6806 109.4089 109.6379 109.4478 109.61 106.9379 111.6686 109.66 109.3892 109.6606 109.3979 106.9472 119.2224 119.4399 121.3377 116.7087 122.6158 120.6726 120.9622 120.6869 118.3509 132.2882 104.3947 123.3171 110.8243 130.0078 119.1679 118.5063 120.4595 121.0341 111.9561 120.3557 127.6882 123.2933 109.304 127.4027 110.2244 110.233 108.0852 110.7806 108.7238 108.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 21 21 20 20 20 19 19 36 36 16 16 36 36 19 19 17 17 20 20 37 37 19 19 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 4 4 14 14 5 5 16 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 13 13 20 20 21 21 21 16 16 16 16 19 19 19 19 17 17 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 8 9 22 14 15 3 6 38 39 40 14 17 14 17 5 6 5 6 16 18 4 6 4 5 4 5 2 3 2 3 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 18 34 18 34 4 17 4 17 17 35 17 35 5 18 5 18 15 35 15 35 178.3913 -58.3814 60.7132 -60.0606 120.0015 -0.0053 -179.991 61.3021 -61.297 179.9998 -179.994 0.0026 0.0077 -179.9957 -0.0031 -179.9839 179.9952 0.0144 -0.0004 -179.9953 0.0022 179.9812 179.9959 0.0185 -0.0069 -179.9844 179.9908 0.0058 -0.0064 -179.9913 177.5959 56.8693 -61.4305 55.1917 -65.535 176.1652 -64.5895 174.6839 56.3841 -177.5935 62.3106 -56.8872 -55.1823 -175.2782 65.5241 63.8992 -56.1967 -175.3944 -54.7191 -176.4386 66.5929 67.0239 -54.6956 -171.6641 -176.5914 61.6892 -55.2793 54.7125 -66.6167 176.4029 177.3073 55.9781 -61.0023 -67.0316 171.6393 54.6589 54.4238 176.1856 -66.8213 176.1297 -62.1085 54.8845 -66.8757 54.886 171.8791 -54.4218 -176.1832 66.8183 66.8848 -54.8766 -171.8751 -176.1283 62.1103 -54.8882 -179.9318 -0.5403 0.0049 179.3964 179.9362 -0.1147 -0.0004 179.9487 179.9959 -0.0002 0.5918 -179.4043 -0.0087 179.9843 -179.959 0.0341 -0.0014 179.9941 179.9956 -0.0089 -179.9924 0.0145 0.0131 -179.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 11315 LenP2D= 35212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00388 0.00558 0.00579 0.00691 0.01258 0.01746 0.01823 0.01919 0.01945 0.01963 0.02000 0.02051 0.02060 0.02083 0.02089 0.02099 0.02110 0.02139 0.02150 0.02171 0.02218 0.02274 0.02426 0.03733 0.03994 0.04105 0.04359 0.04567 0.04848 0.04897 0.05489 0.05586 0.05990 0.06009 0.06691 0.07339 0.07872 0.08001 0.08106 0.08166 0.08268 0.08392 0.08935 0.10140 0.10731 0.12044 0.12161 0.14075 0.14412 0.15816 0.15914 0.16000 0.16004 0.16011 0.16043 0.16054 0.16231 0.17457 0.18809 0.21497 0.22110 0.22366 0.22692 0.23572 0.24109 0.24554 0.24897 0.25004 0.25190 0.25394 0.25607 0.26661 0.27635 0.28094 0.28419 0.28703 0.29562 0.29985 0.30351 0.33902 0.33912 0.33987 0.34015 0.34021 0.34063 0.34119 0.34143 0.34148 0.34205 0.34292 0.34343 0.34363 0.34899 0.35307 0.35372 0.35590 0.37767 0.39707 0.41818 0.44097 0.44851 0.45372 0.45495 0.45798 0.45905 0.46424 0.47039 0.47900 0.50022 0.50892 0.51823 0.61335 0.92564 RFO step: Lambda=-4.22545356D-08. 1 2 0.00159535 0.00000094 0.00000057 0.00000003 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 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 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 3.64031 3.48673 2.67556 2.79227 2.34871 2.66183 2.66477 1.92454 2.67554 2.52461 2.64158 2.64523 1.93036 2.91336 2.90887 2.09206 2.93158 2.09632 2.09090 2.93235 2.09001 2.09517 2.92471 2.09223 2.09728 2.92395 2.09741 2.09206 2.09242 2.09705 2.67482 2.69383 2.65750 2.06823 2.66797 2.06793 2.71622 2.66767 2.06668 2.08451 2.08451 2.07699 1.75359 1.99638 1.86262 2.19825 2.22229 1.82401 2.21787 2.07025 1.99507 1.87472 1.95324 1.83850 1.95133 1.92046 1.92181 1.92966 1.90322 1.92288 1.90799 1.92822 1.87073 1.92988 1.92267 1.89698 1.92912 1.91272 1.87126 1.94729 1.91124 1.90554 1.92814 1.90572 1.86390 1.94107 1.90948 1.91280 1.90739 1.92822 1.86317 1.93826 1.92247 1.90564 1.92529 1.90525 1.86533 2.08267 2.08247 2.11748 2.03646 2.10036 2.14625 2.11962 2.06721 2.09634 2.31509 1.82527 2.14275 1.93401 2.26033 2.08881 2.06115 2.12169 2.10035 1.97886 2.07260 2.23172 2.18242 1.84471 2.25605 1.92645 1.92657 1.82963 1.90563 1.93736 1.93752 2.93149 -1.20363 0.88459 -1.40075 1.77639 0.00109 -3.14080 1.05765 -1.05065 -3.13821 -3.12872 -0.00077 0.00582 3.13377 -0.00021 -3.14077 -3.13462 0.00801 -0.00160 3.13159 0.00110 3.14155 -3.13919 0.00360 -0.00026 -3.14065 3.14009 -0.00182 0.00106 -3.14085 3.12848 1.03026 -1.01834 0.97925 -1.11898 3.11561 -1.16207 3.02289 0.97430 -3.09170 1.05398 -0.99146 -0.98765 -3.12515 1.11259 1.15290 -0.98461 -3.03006 -0.96191 -3.10205 1.14609 1.13346 -1.00669 -3.04173 -3.09514 1.04790 -0.98714 0.97589 -1.13284 3.11304 3.10962 1.00090 -1.03641 -1.11490 3.05955 1.02225 0.96101 3.09920 -1.14074 3.09144 -1.05355 0.98969 -1.14689 0.99131 3.03455 -0.96581 -3.10237 1.13616 1.14414 -0.99242 -3.03707 -3.09403 1.05259 -0.99206 -3.11824 0.00714 -0.01293 3.11244 3.10863 -0.02655 0.00332 -3.13186 3.13875 0.01286 0.01384 -3.11205 0.00696 -3.13564 -3.14115 -0.00056 0.00149 -3.13264 3.13114 -0.00298 -3.13965 0.00294 -0.00710 3.13549 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00049 0.00052 0.00044 0.00034 0.00037 0.00029 0.00049 0.00052 0.00044 -0.00045 -0.00047 -0.00056 -0.00036 -0.00038 -0.00047 -0.00047 -0.00048 -0.00057 -0.00007 -0.00015 -0.00021 -0.00020 -0.00028 -0.00034 -0.00004 -0.00012 -0.00019 0.00018 0.00019 0.00021 0.00026 0.00028 0.00029 0.00025 0.00027 0.00029 -0.00009 -0.00009 -0.00011 0.00006 0.00006 0.00004 0.00009 0.00009 0.00007 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00004 -0.00007 -0.00006 -0.00007 -0.00065 -0.00019 -0.00031 0.00015 0.00044 0.00029 0.00009 -0.00005 0.00047 0.00028 0.00000 -0.00019 0.00016 -0.00003 0.00030 0.00011 -0.00005 -0.00018 0.00010 -0.00004 -0.00035 -0.00016 -0.00018 0.00001 -0.00002 0.00009 -0.00014 -0.00008 0.00004 0.00009 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00021 -0.00005 -0.00001 -0.00007 -0.00001 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00008 0.00001 0.00000 -0.00002 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00022 0.00002 -0.00014 0.00002 -0.00007 -0.00008 -0.00012 0.00003 0.00008 -0.00001 0.00011 -0.00015 0.00012 0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00012 -0.00010 0.00001 -0.00003 0.00004 0.00000 -0.00006 0.00006 0.00003 -0.00001 -0.00002 0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00008 0.00009 0.00000 -0.00006 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00003 0.00005 0.00002 0.00004 -0.00014 0.00003 0.00001 0.00127 0.00122 0.00126 0.00003 -0.00030 -0.00016 -0.00019 -0.00040 -0.00027 -0.00032 -0.00022 -0.00003 -0.00017 0.00003 0.00007 0.00016 0.00002 0.00010 0.00007 0.00024 -0.00009 -0.00018 0.00030 0.00039 0.00044 0.00054 0.00014 0.00011 0.00000 -0.00003 0.00056 0.00059 0.00052 0.00040 0.00043 0.00035 0.00057 0.00060 0.00053 -0.00044 -0.00046 -0.00056 -0.00042 -0.00044 -0.00054 -0.00055 -0.00056 -0.00066 -0.00006 -0.00013 -0.00019 -0.00021 -0.00028 -0.00034 -0.00004 -0.00011 -0.00017 0.00021 0.00021 0.00024 0.00028 0.00028 0.00031 0.00029 0.00030 0.00032 -0.00014 -0.00015 -0.00018 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00005 0.00006 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00061 -0.00017 -0.00027 0.00017 0.00041 0.00029 0.00007 -0.00005 0.00046 0.00024 0.00001 -0.00021 0.00017 -0.00004 0.00029 0.00009 -0.00003 -0.00018 0.00014 -0.00001 -0.00038 -0.00018 -0.00019 0.00001 3.64029 3.48682 2.67542 2.79218 2.34874 2.66191 2.66475 1.92454 2.67555 2.52461 2.64155 2.64526 1.93035 2.91357 2.90883 2.09205 2.93151 2.09631 2.09086 2.93230 2.08997 2.09517 2.92470 2.09221 2.09723 2.92398 2.09739 2.09206 2.09241 2.09701 2.67483 2.69385 2.65746 2.06822 2.66797 2.06791 2.71624 2.66764 2.06669 2.08452 2.08452 2.07695 1.75361 1.99646 1.86264 2.19825 2.22227 1.82404 2.21782 2.07030 1.99507 1.87469 1.95346 1.83851 1.95120 1.92048 1.92174 1.92958 1.90309 1.92291 1.90807 1.92821 1.87083 1.92974 1.92279 1.89700 1.92914 1.91269 1.87128 1.94725 1.91136 1.90543 1.92816 1.90569 1.86395 1.94107 1.90942 1.91287 1.90742 1.92821 1.86315 1.93833 1.92244 1.90560 1.92526 1.90525 1.86534 2.08267 2.08249 2.11747 2.03645 2.10028 2.14634 2.11962 2.06715 2.09640 2.31510 1.82524 2.14277 1.93401 2.26035 2.08880 2.06115 2.12169 2.10034 1.97885 2.07264 2.23170 2.18242 1.84475 2.25602 1.92650 1.92659 1.82966 1.90549 1.93739 1.93753 2.93276 -1.20242 0.88585 -1.40072 1.77609 0.00093 -3.14099 1.05725 -1.05092 -3.13853 -3.12894 -0.00080 0.00565 3.13379 -0.00013 -3.14061 -3.13460 0.00811 -0.00153 3.13183 0.00102 3.14137 -3.13890 0.00399 0.00018 -3.14012 3.14022 -0.00171 0.00105 -3.14088 3.12904 1.03085 -1.01782 0.97964 -1.11855 3.11596 -1.16150 3.02349 0.97482 -3.09214 1.05353 -0.99202 -0.98807 -3.12559 1.11205 1.15235 -0.98517 -3.03072 -0.96196 -3.10218 1.14590 1.13325 -1.00697 -3.04207 -3.09518 1.04779 -0.98731 0.97610 -1.13262 3.11328 3.10990 1.00118 -1.03610 -1.11461 3.05985 1.02257 0.96086 3.09905 -1.14091 3.09143 -1.05357 0.98965 -1.14686 0.99133 3.03455 -0.96576 -3.10231 1.13622 1.14414 -0.99241 -3.03706 -3.09405 1.05258 -0.99207 -3.11885 0.00697 -0.01320 3.11261 3.10904 -0.02626 0.00339 -3.13191 3.13921 0.01310 0.01385 -3.11225 0.00713 -3.13567 -3.14085 -0.00047 0.00146 -3.13282 3.13129 -0.00300 -3.14003 0.00276 -0.00729 3.13549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.007234 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.315180e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 21 21 21 7 13 20 21 20 16 19 36 17 19 19 20 37 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 14 15 16 33 18 34 17 18 35 38 39 40 1.9264 1.8451 1.4158 1.4776 1.2429 1.4086 1.4101 1.0184 1.4158 1.336 1.3979 1.3998 1.0215 1.5417 1.5393 1.1071 1.5513 1.1093 1.1065 1.5517 1.106 1.1087 1.5477 1.1072 1.1098 1.5473 1.1099 1.1071 1.1073 1.1097 1.4155 1.4255 1.4063 1.0945 1.4118 1.0943 1.4374 1.4117 1.0936 1.1031 1.1031 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 20 16 16 19 17 19 19 20 1 1 1 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 1 1 14 13 13 16 13 13 18 4 4 14 5 5 16 15 15 17 4 4 5 2 2 3 2 2 2 38 38 39 1 2 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 13 21 19 36 36 19 20 37 37 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 15 15 16 33 33 18 34 34 14 17 17 16 18 18 17 35 35 5 6 6 3 6 6 38 39 40 39 40 40 100.4733 114.3843 106.7204 125.9504 127.3278 104.508 127.0744 118.6166 114.3089 107.4134 111.9126 105.338 111.8031 110.0343 110.1116 110.5611 109.0463 110.1729 109.3198 110.479 107.1847 110.5742 110.1607 108.6889 110.5302 109.5907 107.2154 111.5715 109.5057 109.1792 110.4745 109.1895 106.7939 111.2151 109.4049 109.5955 109.2855 110.4789 106.7518 111.0541 110.1492 109.1849 110.311 109.1626 106.8755 119.328 119.317 121.3228 116.6806 120.3416 122.9708 121.4453 118.4423 120.1114 132.6448 104.5801 122.7706 110.8109 129.5074 119.68 118.0952 121.5637 120.3411 113.3806 118.7515 127.8679 125.0434 105.6942 129.2624 110.3777 110.3843 104.8298 109.1845 111.0023 111.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 21 21 20 20 20 19 19 36 36 16 16 36 36 19 19 17 17 20 20 37 37 19 19 37 37 1 1 1 9 9 9 22 22 22 1 1 1 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 1 1 15 15 1 1 14 14 13 13 33 33 13 13 34 34 4 4 14 14 5 5 16 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 13 13 20 20 21 21 21 16 16 16 16 19 19 19 19 17 17 19 19 19 19 19 19 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 8 9 22 14 15 3 6 38 39 40 14 17 14 17 5 6 5 6 16 18 4 6 4 5 4 5 2 3 2 3 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 16 33 16 33 18 34 18 34 4 17 4 17 17 35 17 35 5 18 5 18 15 35 15 167.9621 -68.9632 50.6832 -80.2572 101.7797 0.0622 -179.9548 60.5991 -60.1977 -179.8065 -179.2627 -0.0444 0.3332 179.5515 -0.0119 -179.9526 -179.6005 0.4588 -0.0917 179.4268 0.0632 179.9974 -179.8626 0.2064 -0.0151 -179.9461 179.9136 -0.1044 0.0605 -179.9575 179.2486 59.0293 -58.3466 56.1066 -64.1127 178.5114 -66.5816 173.1991 55.8231 -177.1412 60.3888 -56.8066 -56.5881 -179.0582 63.7464 66.056 -56.414 -173.6094 -55.1132 -177.7344 65.6664 64.9422 -57.679 -174.2782 -177.3386 60.0401 -56.5591 55.9145 -64.9067 178.3643 178.1683 57.3471 -59.382 -63.8793 175.2994 58.5704 55.0617 177.5713 -65.3594 177.1264 -60.3641 56.7052 -65.7118 56.7977 173.867 -55.337 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2443999999998 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13.487836 12.158601 14.231398 12.971656 14.323389 9.638428 8.767955 9.320730 7.387863 6.948950 8.044629 5.151519 2.721587 1.103073 11.441569 14.096313 13.541574 11.195213 12.790577 15.271093 13.819258 12.454273 13.213823 14.936258 14.937209 9.279743 10.210311 8.025890 6.595690 4.222411 0.000000 11.446924 2.129679 2.738825 6.346647 5.564268 3.974264 11.784077 13.236609 11.752959 13.803700 12.380846 13.776707 9.639657 8.770716 9.320843 7.387330 6.946714 8.044016 5.150219 2.718703 1.103074 11.115163 13.905888 13.378367 10.764630 12.457256 14.867850 13.331530 11.779503 12.543365 14.281744 14.448674 9.288562 10.211147 8.025488 6.599196 4.223469 1.798120 0.000000 11.989575 2.054911 3.826160 6.651201 6.381650 4.298112 12.407448 13.785083 12.585197 14.397177 13.244953 14.550745 10.244506 9.208021 10.124114 7.878001 7.702778 8.937996 5.662893 3.320212 1.099095 11.664600 14.506603 13.785078 11.670208 13.336169 15.417969 13.856135 12.596021 13.536594 15.070330 15.272087 9.558708 11.091540 9.073698 6.664078 4.166023 1.814892 1.814993 0.000000 0.7723930 0.0874147 0.0855247 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 11061 LenP2D= 34315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1294.02544466853 -1293.85024693593 0.175197732598 -1294.35048808252 -0.500241146588 -1294.31002523330 0.040462849211 -1294.45123157441 -0.141206341103 -1294.51922818735 -0.067996612945 -1294.52029086514 -0.001062677793 -1294.52057467771 -0.000283812566 -1294.52061092061 -0.000036242897 -1294.52061380188 -0.000002881270 -1294.52087692046 -0.000263118583 -1294.52087768858 -0.000000768114 -1294.52087740728 0.000000281291 -1294.52087789860 -0.000000491317 -1294.52087792644 -0.000000027842 -1294.52087792732 -0.000000000873 -1294.52087792746 -0.000000000142 -1294.52087792749 -0.000000000028 -1294.52087793 18 1.290633520203e+03 -6.482065710683e+03 2.174050524993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28797909e-01 2.25120322e+00 -1.28463109e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 7 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 -0.014635958 -0.033427253 -0.014374751 -0.008326766 0.023915430 -0.028457652 0.003459697 -0.022899801 0.025646760 -0.001794556 0.029233015 -0.031416949 0.024710677 -0.013959237 0.024597444 0.014505184 0.015837371 -0.011202371 -0.005376319 0.018456470 0.010629804 -0.001334152 -0.003742894 -0.003847324 -0.000294019 0.006987957 0.003956830 -0.001926951 0.002119235 0.000118975 -0.001840160 0.002767624 0.002136561 -0.002135747 0.004357184 0.001440516 -0.001692789 0.009246561 -0.008524176 0.006042560 0.005050119 -0.004888778 0.008099548 -0.011949054 0.014165030 -0.028259068 0.004899546 -0.014259998 -0.009777536 -0.025486198 0.023387808 0.002616583 -0.004675546 0.003649330 0.012887950 -0.006476650 0.011677118 -0.013449802 -0.001826820 -0.003381800 0.017354329 0.000273549 0.006251823 0.003910811 0.005205287 -0.003924622 -0.001397238 -0.006198137 0.003899752 0.000383079 -0.003873205 -0.006251463 0.007434571 -0.004635796 -0.001132745 -0.002712263 -0.007007971 0.001198728 -0.006784080 -0.000053500 -0.002932494 0.003212673 0.005761028 -0.004912435 0.004051268 0.006244129 -0.004015108 0.002232691 0.002061386 0.006865749 -0.003740306 0.006665397 0.002041058 -0.004127253 -0.004911694 0.004809073 -0.005540350 0.001718243 -0.005253497 -0.005070114 -0.001241996 0.000604987 0.003695539 -0.002419510 0.004010962 -0.002117642 0.003980402 -0.005285367 0.005416488 0.003981833 -0.002224582 0.002597253 -0.006274932 0.003338690 0.001128697 -0.002242170 0.007215469 -0.001406529 0.004540599 -0.005356357 0.033427253 0.010653445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1294.54184143808 -1294.54195653955 -0.000115101479 -1294.54195574759 0.000000791968 -1294.54203322809 -0.000077480500 -1294.54203284431 0.000000383779 -1294.54203356841 -0.000000724107 -1294.54203371537 -0.000000146958 -1294.54203376228 -0.000000046911 -1294.54203376381 -0.000000001528 -1294.54203376390 -0.000000000087 -1294.54203376397 -0.000000000072 -1294.54203376398 -0.000000000006 -1294.54203376 12 1.289111866192e+03 -6.397803458580e+03 2.132944523185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.065515 -18.813000 -18.761879 -14.068947 -14.066364 -13.992621 -10.062224 -10.020376 -9.956653 -9.954156 -9.934144 -9.931580 -9.924915 -9.917397 -9.906298 -9.904509 -9.893997 -9.892758 -9.890066 -9.889229 -9.888081 -7.666590 -5.690019 -5.685321 -5.675376 -1.021887 -0.958441 -0.940961 -0.880203 -0.820580 -0.778380 -0.756106 -0.707546 -0.689602 -0.676704 -0.667004 -0.659653 -0.617826 -0.595937 -0.581451 -0.560624 -0.545358 -0.533882 -0.528817 -0.514580 -0.491882 -0.488008 -0.461477 -0.446848 -0.440376 -0.422140 -0.413729 -0.409283 -0.404162 -0.392914 -0.392438 -0.387742 -0.386785 -0.384786 -0.375390 -0.365500 -0.338805 -0.335121 -0.330746 -0.323008 -0.320626 -0.314787 -0.307432 -0.297922 -0.285877 -0.281826 -0.273396 -0.269776 -0.261222 -0.260068 -0.247265 -0.245645 -0.218083 -0.209996 -0.196913 -0.182699 -0.060171 -0.026058 -0.024782 0.016544 0.021410 0.028758 0.035204 0.036684 0.057363 0.089130 0.094877 0.102643 0.103442 0.112168 0.114126 0.114812 0.118741 0.127476 0.132211 0.143032 0.147677 0.154343 0.158079 0.166500 0.168421 0.174350 0.175641 0.182415 0.184483 0.190006 0.195271 0.199657 0.201848 0.205943 0.212453 0.215670 0.216453 0.217340 0.226529 0.230271 0.236039 0.240797 0.254522 0.258375 0.263810 0.280084 0.285995 0.287801 0.295425 0.304691 0.307302 0.310024 0.316499 0.318344 0.324465 0.329024 0.337002 0.338072 0.350690 0.359453 0.361145 0.368007 0.371844 0.377878 0.386233 0.390837 0.399734 0.404607 0.412967 0.414428 0.423345 0.427580 0.433565 0.436987 0.449367 0.452284 0.473845 0.476273 0.489217 0.496002 0.505244 0.510381 0.524797 0.528637 0.543811 0.548351 0.557260 0.573816 0.577782 0.593234 0.619173 0.628695 0.637591 0.649629 0.651359 0.663909 0.667750 0.687871 0.708574 0.711428 0.726131 0.751024 0.771468 0.786278 0.793145 0.803992 0.808001 0.825903 0.831893 0.846752 0.847709 0.868622 0.885280 0.900128 0.934726 0.945225 0.954291 0.957943 0.970570 0.972886 0.989988 1.012960 1.032334 1.038888 1.041609 1.058736 1.078053 1.098391 1.105064 1.106554 1.112179 1.114233 1.146095 1.152302 1.165934 1.182928 1.192155 1.198970 1.230238 1.260043 1.292692 1.343388 1.391033 1.410410 1.440154 1.444741 1.455015 1.502639 1.642563 1.672472 5.176043 5.203538 5.297600 7.506470 22.302519 22.390168 22.446822 22.467533 22.499326 22.543231 22.580812 22.593447 22.603050 22.644032 22.664166 22.676967 22.686755 22.694923 22.779187 31.438574 31.480722 31.562925 41.493307 41.520386 191.761888 121.096100 29.116739 29.117028 22.044699 22.044794 22.046437 15.959007 15.956833 15.958698 15.953915 15.953174 15.956558 15.958994 15.954627 15.954830 15.955463 15.957817 15.958445 15.958495 15.958498 15.957528 18.392744 17.452600 17.460215 17.473042 2.406665 1.852660 2.791615 2.054339 2.068619 1.567334 1.353070 1.748342 1.653936 1.632791 1.409622 1.681836 1.900712 1.802666 1.542867 1.597830 1.378621 1.741212 1.619283 1.510122 1.101132 1.765880 1.640775 1.659686 1.309765 1.004728 1.187360 1.568646 1.703497 1.238666 1.374460 1.142557 0.992600 1.940346 1.282744 1.425144 1.288511 1.254555 1.207256 2.073345 1.410247 1.370939 1.272101 1.119953 1.580227 1.495882 1.198007 1.391070 2.277444 1.369818 1.682299 2.281685 2.134598 1.396742 1.636377 1.865470 1.810363 1.781074 1.885055 1.599240 2.024036 2.040034 2.018593 2.156891 1.502865 1.471892 1.181840 1.070288 1.164007 1.492438 1.281127 1.964155 1.325535 1.246677 1.311649 1.711249 1.064701 1.254784 1.565729 1.669188 1.090448 1.472573 1.576730 1.842768 1.532913 1.318443 1.415335 1.615607 1.467921 1.477851 1.249630 1.470219 1.467185 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74104 1.22734 0.97805 1.00768 1.06753 0.89015 1.78985 1.79651 1.80884 0.21233 0.21183 0.20963 0.58910 0.66727 0.82882 0.33941 0.57995 0.88097 1.13238 0.85935 0.94855 0.88864 0.98851 1.23163 1.19877 0.20059 0.44394 0.42978 1.13256 0.85912 0.98192 0.84586 1.27308 1.06505 1.03627 0.40523 0.34552 0.25079 1.15912 0.83114 0.82367 0.74008 0.97553 1.11753 1.03330 0.16339 0.39249 0.26791 1.15979 0.83026 0.88762 0.76990 0.96929 0.92056 1.02451 0.06193 0.19989 0.20470 1.15905 0.83127 0.82180 0.70711 0.97060 1.13321 1.04638 0.13764 0.37194 0.22688 1.17447 0.81404 0.71640 0.73449 0.87580 0.79693 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1.17450 0.81431 0.79910 0.13994 0.82551 0.80325 0.84009 0.10387 0.13097 0.09853 1.17437 0.81434 0.75184 0.66962 0.71172 0.98214 0.93439 0.08020 0.20313 0.17104 0.51351 0.23098 0.51128 0.28253 0.51332 0.27264 0.51386 0.26025 0.51067 0.28662 0.51461 0.28280 0.51330 0.29449 0.51310 0.29590 0.51438 0.28239 0.51506 0.28399 0.51294 0.29558 0.51228 0.22922 0.51342 0.23368 0.51172 0.23472 0.49026 0.20346 0.48849 0.17785 0.51008 0.24449 0.51006 0.24471 0.51310 0.25405 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 S O O N N N 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 0.173685 -0.322156 -0.195396 -0.504155 -0.028457 -0.405897 -0.454203 -0.370109 -0.325915 -0.396042 -0.396146 -0.384325 -0.181979 -0.364329 -0.234269 0.334547 0.016616 -0.322086 0.169304 0.269935 -0.492795 0.255511 0.206186 0.214031 0.225883 0.202713 0.202585 0.192208 0.191002 0.203227 0.200952 0.191475 0.258494 0.252896 0.253565 0.306280 0.333666 0.245426 0.245227 0.232844 0.00000 2.78604681e-01 1.88510753e+00 -1.44186347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7081 4.7915 -3.6649 6.0738 -108.9347 -132.7095 -127.7181 7.4582 -18.2068 -6.3173 14.1861 -9.5888 -4.5973 7.4582 -18.2068 -6.3173 271.2382 11.2162 2.1534 48.8829 99.7453 -37.1669 29.7079 9.5053 14.1579 12.3000 -11879.7377 -1207.6673 -816.9528 445.7324 -141.7360 -10.5013 -40.9789 -0.7900 -56.8074 -2555.3599 -2604.8140 -322.7310 15.9446 2.3013 22.3217 0 -1294.5420338 4.456E-9 1.711E-5 10.5470221,-7.1290122,-3.4180099,5.5450002,-13.5363369,-4.6967344 C01 [X(C15H19N3O2S1)] 0.2786047 1.8851075 -1.4418635 @ -0.000018455 0.000004199 -0.000004147 -0.000022258 -0.000018280 0.000029553 0.000002857 -0.000001912 0.000015356 0.000034108 0.000011487 0.000000764 0.000009841 0.000029911 -0.000020336 -0.000021630 -0.000001776 -0.000006234 0.000053274 -0.000007156 0.000023833 -0.000079770 0.000016428 -0.000038232 0.000013529 0.000020552 -0.000005034 -0.000009849 -0.000009653 -0.000023925 0.000015830 -0.000010726 -0.000000929 -0.000006933 -0.000010394 -0.000003371 0.000027740 0.000001995 0.000002986 0.000033467 -0.000002753 -0.000004778 -0.000005714 -0.000011766 0.000020566 -0.000044866 -0.000027877 0.000020968 -0.000030293 -0.000017925 0.000009958 0.000014406 0.000020633 -0.000003133 0.000011489 -0.000003417 0.000003499 0.000023504 0.000012985 -0.000043154 0.000009551 0.000018546 -0.000031285 -0.000004816 -0.000009134 0.000005102 0.000014597 0.000000554 0.000014302 0.000001667 -0.000001338 0.000019316 -0.000018666 0.000000710 0.000002641 -0.000003746 0.000008692 0.000002664 0.000004966 0.000005899 0.000003975 0.000000542 -0.000021005 0.000002467 -0.000002668 -0.000007501 -0.000003669 -0.000002378 0.000017245 -0.000010730 0.000004682 -0.000002260 -0.000009860 0.000009903 0.000012594 -0.000011115 -0.000009018 -0.000013511 0.000007736 -0.000000877 0.000014168 -0.000001214 0.000002647 0.000004552 0.000004147 0.000004193 -0.000011338 0.000002581 -0.000000223 0.000001678 0.000008959 -0.000002012 0.000001931 0.000014545 0.000002012 -0.000004439 -0.000000065 -0.000010633 -0.000010598 0.000005297 286.2443999999998 AuxInfo=1/0/N:21,12,10,11,8,9,15,18,14,7,13,17,16,19,20,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:40SOO1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1;s13;s13;s4s14;s5s16;s15s17;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s4;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000170311 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H19N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:21,12,10,11,8,9,15,18,14,7,13,17,16,19,20,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:40SOO1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1;s13;s13;s4s14;s5s16;s15s17;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s4;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4501.inp" -scrdir="/scratch/" chk=000170311-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 000170311 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 32 16 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000080 0.099255 0.027210 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.851312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.2051067799 256 592 256 81 81 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 40 40 40 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 0 286.2443999999998 AuxInfo=1/0/N:21,12,10,11,8,9,15,18,14,7,13,17,16,19,20,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:40SOO1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1;s13;s13;s4s14;s5s16;s15s17;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s4;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.936435 0.000000 9.095447 2.360132 0.000000 5.395342 4.619387 4.424665 0.000000 6.063288 4.403679 3.045602 2.295319 0.000000 7.692368 2.244162 2.388786 2.416366 2.455917 0.000000 1.926367 10.385031 9.651292 5.920501 6.710301 8.186040 0.000000 2.804498 11.772035 11.142870 7.251792 8.201937 9.578487 1.541681 0.000000 2.879861 10.587960 9.602970 6.399230 6.732995 8.443591 1.539311 2.551294 0.000000 4.233097 12.434942 11.881435 8.080826 9.056794 10.314854 2.542305 1.551325 2.983852 0.000000 4.283761 11.312843 10.444838 7.318666 7.746404 9.263425 2.540898 2.988335 1.551734 2.551478 0.000000 4.756631 12.605877 11.845001 8.441385 9.078464 10.522607 2.977209 2.562701 2.557277 1.547688 1.547288 0.000000 1.845096 8.189943 7.255630 3.777628 4.219503 5.951895 2.899564 4.253448 3.393418 5.431533 4.785762 5.720259 0.000000 2.822464 7.162177 6.571600 2.577911 3.684842 4.924773 3.558620 4.857934 4.264370 5.906886 5.424524 6.363965 1.415455 0.000000 2.830582 8.100464 6.783310 4.164121 3.785454 5.943002 3.803347 5.204411 3.755741 6.306452 5.175018 6.288177 1.425515 2.476590 0.000000 4.112706 5.824277 5.167917 1.408579 2.348757 3.580130 4.769336 6.159808 5.200044 7.098395 6.278187 7.400155 2.401818 1.406289 2.788285 0.000000 4.664800 5.681014 4.461194 2.251544 1.415836 3.552135 5.390740 6.874706 5.465073 7.810192 6.598995 7.867962 2.820466 2.496373 2.421414 1.437363 0.000000 4.160471 6.957002 5.455128 3.593205 2.557429 4.907559 4.993843 6.467730 4.837411 7.463432 6.102761 7.368069 2.474916 2.897886 1.411826 2.463380 1.411668 0.000000 6.358286 3.610459 3.032947 1.410136 1.335967 1.397863 6.917415 8.340327 7.157038 9.147061 8.076326 9.333062 4.584900 3.652918 4.547992 2.261746 2.176488 3.562487 0.000000 8.848039 1.415844 1.242881 3.750161 3.062441 1.399796 9.356408 10.795842 9.470982 11.513375 10.274516 11.608741 7.049606 6.156296 6.822906 4.765658 4.405941 5.617927 2.504532 0.000000 11.256550 1.477604 2.759130 6.023561 5.469390 3.610568 11.714147 13.133988 11.819474 13.780972 12.527079 13.871420 9.471712 8.523988 9.246459 7.153908 6.834118 8.010237 4.898480 2.432150 0.000000 2.462664 9.671082 9.136123 5.249721 6.304538 7.513826 1.107071 2.184443 2.183349 2.840907 2.836021 3.407674 2.915996 3.119291 3.990652 4.268937 5.086754 4.978449 6.329290 8.732934 11.030917 0.000000 2.940361 12.471587 11.689235 7.932659 8.687987 10.249762 2.173382 1.109326 2.821564 2.185388 3.397573 2.842205 4.591189 5.432911 5.362776 6.738476 7.310102 6.713590 8.955173 11.426623 13.807561 3.091779 0.000000 2.949965 11.784576 11.327137 7.214652 8.411389 9.602008 2.185756 1.106456 3.509107 2.198162 3.990673 3.523322 4.456291 4.851465 5.598470 6.218215 7.105426 6.843853 8.412932 10.883731 13.190312 2.499672 1.783295 0.000000 3.066714 9.686279 8.596383 5.678701 5.777267 7.575541 2.183164 3.509157 1.105987 3.990376 2.198825 3.519576 2.938620 3.783259 3.032441 4.483065 4.565610 3.925595 6.289361 8.529095 10.870008 2.501965 3.824632 4.346935 0.000000 3.012004 11.325622 10.184858 7.136684 7.271725 9.164440 2.166206 2.812285 1.108714 3.381482 2.188800 2.830597 3.780578 4.891666 3.921454 5.845349 5.959254 5.106713 7.829516 10.144423 12.524552 3.087152 2.628142 3.818278 1.782777 0.000000 4.990219 13.458254 12.948525 9.064842 10.105872 11.335376 3.499564 2.186185 3.985733 1.107159 3.515231 2.195427 6.363368 6.848257 7.264876 8.091712 8.840453 8.473514 10.173699 12.558008 14.821622 3.845627 2.500363 2.531897 5.035297 4.202002 0.000000 4.579284 11.940955 11.568785 7.699289 8.863073 9.887420 2.823859 2.183937 3.402713 1.109831 2.833967 2.180880 5.534418 5.748137 6.517239 6.871152 7.705654 7.553778 8.810502 11.111943 13.301998 2.672308 3.096817 2.505925 4.233472 4.070590 1.779768 0.000000 4.625301 10.709546 10.013981 6.853902 7.450470 8.729735 2.819894 3.401990 2.187279 2.834005 1.109903 2.181830 4.868830 5.224584 5.373253 5.976026 6.411451 6.143342 7.636443 9.758411 11.934172 2.663910 4.080352 4.225308 2.515386 3.101760 3.846772 2.664996 0.000000 5.064949 11.642638 10.621724 7.880463 8.030189 9.658574 3.498655 3.992518 2.187640 3.515324 1.107073 2.195065 5.405694 6.128479 5.529978 6.835174 6.951228 6.344316 8.483561 10.561521 12.777527 3.839566 4.223180 5.038360 2.529900 2.511702 4.362753 3.845664 1.779272 0.000000 5.819219 13.176242 12.486595 9.160509 9.830456 11.163150 3.979992 3.522181 3.519757 2.191342 2.193061 1.107259 6.694581 7.236446 7.253385 8.208099 8.689144 8.253839 10.037147 12.230555 14.423454 4.232738 3.851744 4.364402 4.365367 3.843965 2.540801 2.499576 2.503635 2.542557 0.000000 4.906996 13.299895 12.394738 9.082245 9.560236 11.179114 3.393384 2.843037 2.833807 2.180730 2.180091 1.109711 6.033277 6.870723 6.467747 7.939266 8.295308 7.626659 9.930017 12.235443 14.546028 4.089037 2.672763 3.852931 3.841612 2.655668 2.503816 3.093072 3.093611 2.503985 1.780693 0.000000 2.947851 7.552447 7.269285 2.958533 4.550506 5.373751 3.517022 4.584125 4.537848 5.603530 5.560395 6.300620 2.183229 1.094462 3.466321 2.202435 3.500034 3.991987 4.253611 6.699977 8.975492 2.905011 5.280478 4.360434 4.278515 5.238062 6.467658 5.328547 5.277839 6.403920 7.132296 6.886149 0.000000 2.922743 9.088934 7.629466 5.257233 4.713726 6.970196 3.899748 5.167373 3.619583 6.281000 5.085615 6.123152 2.171523 3.451198 1.094303 3.882065 3.420318 2.177364 5.583775 7.775035 10.179809 4.361413 5.108412 5.682440 3.011847 3.474844 7.180465 6.667805 5.498730 5.323979 7.121939 6.118140 4.347043 0.000000 5.022223 7.184449 5.386365 4.429492 2.868690 5.324257 5.829711 7.289532 5.458802 8.246487 6.681787 7.997182 3.472126 3.991506 2.192201 3.459438 2.179130 1.093642 4.096802 5.786967 8.078294 5.905697 7.441110 7.748963 4.499579 5.596589 9.254910 8.400554 6.792068 6.762324 8.862954 8.171193 5.085556 2.533325 0.000000 5.741316 4.721842 5.007552 1.018424 3.269283 2.731894 6.171673 7.381254 6.819254 8.155935 7.643656 8.658830 4.323763 2.966618 4.947961 2.169254 3.243045 4.538170 2.183419 4.131656 6.187503 5.385061 8.146307 7.218805 6.209043 7.624635 9.091344 7.668651 7.092957 8.295100 9.331423 9.370978 2.972415 6.038530 5.421043 0.000000 7.982375 2.245270 3.221839 2.587775 3.337167 1.021504 8.412861 9.726696 8.805132 10.422335 9.560277 10.742825 6.343224 5.162392 6.539414 3.943307 4.241206 5.642527 2.089327 2.044542 3.722087 7.648485 10.468181 9.656620 8.012746 9.591068 11.408580 9.908978 8.952263 10.034586 11.347491 11.462523 5.410132 7.604656 6.174127 2.499476 0.000000 11.436911 2.129594 2.744890 6.346203 5.567746 3.975382 12.053169 13.487835 12.158601 14.231398 12.971655 14.323388 9.638428 8.767955 9.320730 7.387862 6.948951 8.044630 5.151519 2.721587 1.103072 11.441569 14.096312 13.541575 11.195213 12.790577 15.271094 13.819258 12.454272 13.213824 14.936258 14.937209 9.279743 10.210311 8.025890 6.595689 4.222411 0.000000 11.446923 2.129679 2.738826 6.346647 5.564268 3.974265 11.784077 13.236608 11.752959 13.803700 12.380845 13.776706 9.639657 8.770716 9.320843 7.387330 6.946715 8.044016 5.150219 2.718703 1.103075 11.115163 13.905888 13.378368 10.764630 12.457256 14.867850 13.331529 11.779503 12.543365 14.281743 14.448673 9.288563 10.211147 8.025487 6.599196 4.223469 1.798120 0.000000 11.989574 2.054911 3.826160 6.651201 6.381650 4.298112 12.407448 13.785083 12.585197 14.397177 13.244953 14.550745 10.244506 9.208020 10.124113 7.878001 7.702778 8.937997 5.662892 3.320212 1.099095 11.664600 14.506603 13.785078 11.670208 13.336168 15.417969 13.856135 12.596021 13.536594 15.070330 15.272087 9.558709 11.091540 9.073697 6.664077 4.166023 1.814891 1.814993 0.000000 C15H19N3O2S 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 0 286.2443999999998 AuxInfo=1/0/N:21,12,10,11,8,9,15,18,14,7,13,17,16,19,20,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:40SOO1NN2NCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s8;s9;s10s11;s1;s13;s13;s4s14;s5s16;s15s17;s4s5s6;s2s3s6;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s18;s4;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7723931 0.0874147 0.0855247 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= 14196 NPrTT= 71373 LenC2= 11061 LenP2D= 34315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1294.07099239717 -1293.84857572391 0.222416673259 -1294.36563925149 -0.517063527574 -1294.33050024654 0.035139004946 -1294.47302391220 -0.142523665663 -1294.54050837893 -0.067484466722 -1294.54168935043 -0.001180971499 -1294.54212200174 -0.000432651315 -1294.54216479408 -0.000042792338 -1294.54216924882 -0.000004454738 -1294.54205031685 0.000118931965 -1294.54205029586 0.000000020993 -1294.54205060109 -0.000000305231 -1294.54205083036 -0.000000229275 -1294.54205088077 -0.000000050405 -1294.54205088202 -0.000000001253 -1294.54205088216 -0.000000000138 -1294.54205088213 0.000000000033 -1294.54205088 18 1.289111798388e+03 -6.397803499410e+03 2.132944543360e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589017. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.81D+02 1.53D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.04D+02 1.96D+00. 120 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.46D-01 6.44D-02. 120 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.46D-04 1.04D-03. 80 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.66D-08 1.58D-05. 13 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.06D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.18D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.356 16.841 154.146 6.250 -17.995 169.388 514.908 52.579 278.029 15.338 -71.723 348.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3088.300S Wed Sep 6 19:17:31 2017 -88.06553 -18.81300 -18.76188 -14.06895 -14.06636 -13.99262 -10.06222 -10.02037 -9.95665 -9.95415 -9.93414 -9.93158 -9.92492 -9.91739 -9.90630 -9.90450 -9.89400 -9.89276 -9.89007 -9.88923 -9.88808 -7.66660 -5.69003 -5.68534 -5.67539 -1.02189 -0.95844 -0.94096 -0.88020 -0.82058 -0.77838 -0.75611 -0.70755 -0.68960 -0.67670 -0.66700 -0.65965 -0.61783 -0.59594 -0.58145 -0.56062 -0.54536 -0.53388 -0.52882 -0.51458 -0.49188 -0.48801 -0.46148 -0.44685 -0.44038 -0.42214 -0.41373 -0.40928 -0.40416 -0.39291 -0.39244 -0.38774 -0.38678 -0.38479 -0.37539 -0.36550 -0.33881 -0.33512 -0.33074 -0.32301 -0.32062 -0.31478 -0.30743 -0.29792 -0.28588 -0.28183 -0.27340 -0.26978 -0.26122 -0.26007 -0.24726 -0.24564 -0.21808 -0.21000 -0.19692 -0.18270 -0.06017 -0.02606 -0.02478 0.01655 0.02141 0.02876 0.03520 0.03668 0.05736 0.08913 0.09488 0.10264 0.10344 0.11217 0.11413 0.11482 0.11875 0.12747 0.13221 0.14303 0.14767 0.15434 0.15809 0.16650 0.16842 0.17436 0.17565 0.18242 0.18448 0.19001 0.19527 0.19966 0.20185 0.20596 0.21246 0.21567 0.21646 0.21735 0.22653 0.23027 0.23604 0.24080 0.25458 0.25840 0.26382 0.28009 0.28603 0.28780 0.29544 0.30470 0.30731 0.31004 0.31650 0.31836 0.32445 0.32903 0.33700 0.33809 0.35071 0.35946 0.36115 0.36802 0.37186 0.37788 0.38626 0.39083 0.39973 0.40464 0.41297 0.41441 0.42338 0.42760 0.43360 0.43699 0.44937 0.45229 0.47384 0.47628 0.48922 0.49600 0.50525 0.51038 0.52480 0.52864 0.54383 0.54836 0.55725 0.57383 0.57778 0.59322 0.61917 0.62870 0.63759 0.64963 0.65138 0.66388 0.66776 0.68786 0.70857 0.71144 0.72614 0.75103 0.77146 0.78627 0.79314 0.80400 0.80800 0.82592 0.83188 0.84675 0.84772 0.86864 0.88529 0.90014 0.93474 0.94525 0.95429 0.95795 0.97057 0.97289 0.98999 1.01297 1.03234 1.03889 1.04162 1.05873 1.07805 1.09838 1.10506 1.10654 1.11217 1.11422 1.14610 1.15233 1.16594 1.18293 1.19215 1.19897 1.23025 1.26005 1.29269 1.34339 1.39106 1.41041 1.44018 1.44474 1.45504 1.50264 1.64257 1.67248 5.17604 5.20354 5.29758 7.50645 22.30252 22.39017 22.44683 22.46753 22.49933 22.54323 22.58081 22.59345 22.60305 22.64403 22.66417 22.67696 22.68676 22.69492 22.77919 31.43857 31.48073 31.56293 41.49331 41.52039 191.76187 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 S O O N N N 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 0.173769 -0.322158 -0.195423 -0.504193 -0.028537 -0.405988 -0.454303 -0.370182 -0.325807 -0.395921 -0.396294 -0.384370 -0.182174 -0.364340 -0.234131 0.334542 0.016558 -0.322016 0.169543 0.270002 -0.492822 0.255531 0.206209 0.214034 0.225883 0.202709 0.202571 0.192191 0.191040 0.203245 0.200970 0.191491 0.258476 0.252903 0.253535 0.306272 0.333669 0.245433 0.245238 0.232847 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 S O O N N N C C C C C C C C C C C C C C C 0.173769 -0.322158 -0.195423 -0.197921 -0.028537 -0.072319 -0.198773 0.050061 0.102784 -0.001159 -0.002009 0.008091 -0.182174 -0.105863 0.018772 0.334542 0.016558 -0.068481 0.169543 0.270002 0.230695 0.00000 3.02509285e-01 1.78079858e+00 -1.56461041e+00 3.53355616e+02 1.68411211e+01 1.54145766e+02 6.24992461e+00 -1.79947991e+01 1.69388128e+02 -29.3465 -8.9110 0.0007 0.0012 0.0020 3.5324 9.9606 11.4221 20.7445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.3341 9.2981 19.3442 32.2823 51.1627 74.4632 79.6302 108.6253 123.8717 157.3517 192.3805 203.1003 211.0564 222.7843 248.5427 271.1839 300.7649 304.2285 330.1350 333.8370 385.7440 400.3658 427.9697 433.1642 442.3026 478.8460 489.7018 490.9226 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