Gaussian 09 GINC-KIMIK2021 CBGUSER 000227022 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 342.26459999999975 0 1 AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18463.inp" -scrdir="/scratch/" chk=000227022.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227022 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 25 25 25 2 3 6 9 20 25 23 7 30 16 12 23 33 10 11 13 26 14 27 13 14 28 29 16 17 18 19 21 31 22 32 34 35 36 21 22 37 38 24 39 40 41 42 43 44 1.4502 1.4504 1.706 1.7684 1.3611 1.4269 1.2267 1.4517 1.0268 1.2989 1.395 1.4015 1.0179 1.3836 1.3836 1.3949 1.0857 1.3948 1.0856 1.3948 1.3949 1.081 1.0871 1.4894 1.3778 1.3778 1.5151 1.3949 1.0852 1.3949 1.0858 1.0941 1.0929 1.0937 1.3947 1.3948 1.0847 1.0867 1.5081 1.0935 1.0934 1.0936 1.0953 1.0949 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 20 1 1 7 6 12 12 23 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 16 16 17 7 7 15 15 15 21 15 15 22 16 16 16 34 34 35 4 4 21 17 17 20 18 18 20 5 5 8 23 23 23 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 4 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 6 9 6 9 9 25 7 30 30 16 23 33 33 10 11 11 13 26 26 14 27 27 13 14 14 12 28 28 12 29 29 17 18 18 15 19 19 21 31 31 22 32 32 34 35 36 35 36 36 21 22 22 20 37 37 20 38 38 8 24 24 39 40 41 40 41 41 42 43 44 43 44 44 120.4218 109.2772 106.9796 108.9384 107.939 101.6344 117.0752 115.68 118.0424 117.4397 116.6412 128.1334 115.253 116.6136 119.1953 119.1753 121.6294 119.1867 121.8336 118.9786 119.1855 121.9287 118.8839 119.9911 120.0037 120.0052 119.9952 115.7348 124.2699 119.998 119.2203 120.7816 118.7102 118.7782 122.5116 118.1565 123.7805 118.0623 118.741 122.8282 118.4081 118.7408 122.3794 118.8779 110.1939 112.2317 109.3814 106.2024 109.3591 109.4011 120.0061 119.9852 120.0086 119.9988 116.1848 123.8152 119.9991 119.672 120.3288 127.4341 120.7966 111.769 109.7327 109.8202 109.846 108.9882 109.5413 108.8924 111.5581 107.1741 111.5465 106.9655 112.2756 106.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 6 6 25 25 20 20 20 1 30 6 6 23 23 33 33 12 12 33 33 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 8 8 14 14 8 8 13 13 17 17 18 18 16 16 18 18 16 16 17 17 7 7 7 15 15 15 15 15 31 31 15 15 32 32 4 4 22 22 4 4 21 21 5 5 5 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 23 6 6 6 6 6 6 9 9 9 9 9 9 20 20 25 25 25 7 7 16 16 12 12 12 12 23 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 7 30 7 30 7 30 10 11 10 11 10 11 21 22 42 43 44 16 16 15 19 13 14 13 14 5 24 5 24 13 26 13 26 14 27 14 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 7 19 7 19 21 31 21 31 22 32 22 32 34 35 36 34 35 36 20 37 20 37 20 38 20 38 17 37 17 37 18 38 18 38 39 40 41 39 40 41 169.723 23.0599 -56.8723 156.4646 56.9005 -89.7627 155.4568 -24.5591 24.5108 -155.5051 -90.0053 89.9788 -0.0027 -179.9061 -63.1569 -179.9319 63.2982 -177.3202 -30.4494 -179.998 0.3191 0.0 -179.9662 -179.993 0.0408 0.1846 179.9965 -179.8224 -0.0105 179.9828 0.3594 -0.0009 -179.6243 -179.9839 -0.4975 -0.0001 179.4862 -0.0023 -179.9099 179.6319 -0.2757 0.0044 179.8695 -179.4977 0.3673 -179.9596 -0.0603 0.0066 179.9059 179.9586 0.0957 -0.0077 -179.8705 -149.698 30.0034 30.2695 -150.0292 179.9693 1.7283 0.0031 -178.2379 -179.9606 0.5349 0.0056 -179.4989 -43.0846 -161.2176 77.1677 137.2322 19.0992 -102.5155 -0.004 -179.6268 178.3155 -1.3073 -0.0132 -179.9214 179.5088 -0.3993 -179.907 -0.3144 -0.0036 179.589 179.9158 -0.1767 0.0124 179.9199 117.9956 -1.7876 -121.5233 -61.8305 178.3863 58.6506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14884 LenP2D= 44875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00076 0.00231 0.00478 0.00562 0.00725 0.01314 0.01373 0.01627 0.01670 0.01709 0.01715 0.01770 0.01974 0.02057 0.02144 0.02154 0.02158 0.02159 0.02166 0.02168 0.02179 0.02204 0.02214 0.02214 0.02230 0.02263 0.02278 0.02284 0.02296 0.02381 0.04104 0.04752 0.06794 0.07004 0.07095 0.07294 0.07864 0.08486 0.10024 0.10398 0.10707 0.13809 0.13932 0.14982 0.15472 0.15715 0.15793 0.15918 0.15940 0.15993 0.16000 0.16005 0.16006 0.16011 0.16044 0.16085 0.16107 0.16160 0.16210 0.16422 0.16858 0.17482 0.19871 0.21270 0.21872 0.22002 0.22147 0.22909 0.23113 0.23486 0.23844 0.24350 0.24638 0.24931 0.25030 0.25267 0.25884 0.27063 0.29355 0.30207 0.31129 0.32333 0.33147 0.34126 0.34204 0.34273 0.34316 0.34372 0.34493 0.34556 0.34683 0.34932 0.35157 0.35238 0.35256 0.35308 0.35320 0.35601 0.35690 0.36435 0.37855 0.39502 0.40389 0.41947 0.42585 0.42836 0.43633 0.43905 0.44679 0.45091 0.45631 0.46326 0.46370 0.46482 0.46966 0.48073 0.48180 0.49348 0.51573 0.54685 0.57363 0.61721 0.69817 0.82098 0.91320 RFO step: Lambda=-2.16255161D-08. 1 2 0.00054713 0.00000015 0.00000012 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.08239 3.05294 3.66649 3.55243 2.64707 2.76886 2.38810 2.59541 1.97100 2.50997 2.68246 2.65132 1.93207 2.65360 2.65562 2.66323 2.06777 2.65690 2.06869 2.69054 2.69198 2.06150 2.07317 2.80055 2.68210 2.70150 2.87166 2.66961 2.06934 2.64439 2.06673 2.09101 2.07897 2.09587 2.67510 2.68590 2.06741 2.06771 2.88385 2.08626 2.08444 2.08587 2.09255 2.07807 2.09275 2.14824 1.77035 1.90097 1.87195 1.88546 1.86721 2.05204 1.96095 1.81078 2.08845 2.09516 2.24532 2.01379 2.02407 2.07506 2.05824 2.14968 2.07376 2.09976 2.10945 2.05725 2.10395 2.12153 2.14365 2.04394 2.09556 2.08577 2.11434 2.08307 2.10429 2.08394 2.09495 2.12520 2.10418 2.05376 2.04505 2.11259 2.12544 2.12324 2.10070 2.05915 2.11791 2.06560 2.09966 1.91244 1.95557 1.95246 1.88247 1.87934 1.87861 2.17848 2.01387 2.09083 2.08554 2.08154 2.11610 2.09505 2.11888 2.06925 2.15415 2.13015 1.99887 1.90130 1.89955 1.99211 1.86980 1.89753 1.89978 1.94182 1.83491 1.94250 1.91517 1.91333 1.91470 2.62760 0.34729 -1.38245 2.62043 0.63696 -1.64335 2.83870 -0.28197 0.46642 -2.65426 -1.54397 1.61854 -0.01233 3.12876 -1.05592 -3.12791 1.08349 -2.95893 -0.82963 -3.11396 0.01215 0.01959 -3.13042 -3.12575 0.00742 -0.00588 3.12988 3.13948 -0.00794 -3.12508 -0.00541 -0.00557 3.11411 3.12175 0.01208 0.00204 -3.10764 0.00007 -3.14086 -3.11948 0.02278 0.00696 -3.13017 3.11629 -0.02084 -3.14157 -0.00063 0.00868 -3.13357 3.13742 -0.00866 -0.01235 3.12475 -2.99093 0.16626 0.14019 -2.98581 3.13503 0.00812 0.00362 -3.12329 -3.13858 0.00962 -0.00704 3.14116 -0.63651 -2.72530 1.44638 2.48888 0.40010 -1.71141 0.00299 -3.13786 3.13024 -0.01062 0.00379 -3.13338 3.13865 0.00148 3.13470 -0.00765 -0.00637 3.13447 -3.13807 -0.00078 0.00305 3.14034 1.09152 -0.94167 -3.06747 -2.04433 2.20567 0.07987 0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00011 -0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00034 0.00027 0.00038 0.00031 0.00042 0.00035 0.00043 0.00044 0.00039 0.00040 0.00036 0.00037 0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00020 0.00017 0.00000 -0.00010 -0.00004 -0.00002 0.00004 0.00008 0.00011 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00008 -0.00001 0.00007 -0.00002 0.00008 0.00003 0.00005 0.00000 0.00001 0.00009 -0.00005 0.00003 -0.00009 -0.00003 -0.00003 0.00003 0.00020 0.00036 0.00019 0.00036 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00003 -0.00001 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0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00008 0.00009 -0.00012 0.00001 0.00016 -0.00009 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00037 -0.00024 -0.00037 -0.00024 -0.00030 -0.00017 0.00055 0.00060 0.00058 0.00063 0.00051 0.00055 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00015 -0.00026 0.00008 0.00002 0.00004 0.00009 -0.00003 0.00002 -0.00006 -0.00021 0.00002 -0.00013 0.00002 0.00002 -0.00003 -0.00003 -0.00009 -0.00007 -0.00004 -0.00003 0.00005 -0.00003 0.00005 -0.00004 0.00009 0.00002 0.00007 0.00001 0.00005 0.00013 0.00000 0.00008 -0.00011 -0.00005 -0.00007 0.00000 -0.00021 -0.00015 -0.00018 -0.00012 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 0.00044 0.00045 0.00052 0.00037 0.00039 0.00045 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00063 -0.00046 -0.00058 -0.00048 -0.00031 -0.00043 3.08241 3.05297 3.66607 3.55262 2.64705 2.76887 2.38807 2.59561 1.97101 2.50995 2.68247 2.65135 1.93206 2.65359 2.65561 2.66325 2.06776 2.65691 2.06869 2.69054 2.69198 2.06151 2.07318 2.80056 2.68210 2.70149 2.87167 2.66961 2.06934 2.64439 2.06673 2.09100 2.07898 2.09586 2.67511 2.68591 2.06741 2.06771 2.88387 2.08627 2.08444 2.08584 2.09255 2.07807 2.09275 2.14826 1.77029 1.90089 1.87196 1.88546 1.86732 2.05205 1.96093 1.81076 2.08837 2.09501 2.24529 2.01379 2.02410 2.07510 2.05817 2.14971 2.07374 2.09981 2.10942 2.05723 2.10394 2.12157 2.14366 2.04394 2.09556 2.08578 2.11432 2.08308 2.10430 2.08393 2.09495 2.12517 2.10419 2.05378 2.04499 2.11273 2.12536 2.12324 2.10068 2.05918 2.11790 2.06560 2.09967 1.91248 1.95549 1.95246 1.88248 1.87938 1.87861 2.17849 2.01385 2.09084 2.08553 2.08155 2.11610 2.09505 2.11889 2.06924 2.15414 2.13007 1.99896 1.90118 1.89956 1.99227 1.86971 1.89755 1.89978 1.94181 1.83490 1.94250 1.91517 1.91333 1.91470 2.62723 0.34705 -1.38282 2.62018 0.63666 -1.64352 2.83926 -0.28137 0.46700 -2.65363 -1.54346 1.61909 -0.01233 3.12875 -1.05597 -3.12796 1.08344 -2.95909 -0.82989 -3.11388 0.01217 0.01963 -3.13033 -3.12578 0.00744 -0.00593 3.12968 3.13950 -0.00808 -3.12506 -0.00538 -0.00560 3.11408 3.12167 0.01200 0.00200 -3.10766 0.00012 -3.14089 -3.11944 0.02274 0.00704 -3.13015 3.11636 -0.02083 -3.14153 -0.00051 0.00868 -3.13349 3.13731 -0.00871 -0.01242 3.12475 -2.99115 0.16610 0.14001 -2.98592 3.13508 0.00815 0.00363 -3.12330 -3.13862 0.00958 -0.00705 3.14115 -0.63608 -2.72485 1.44689 2.48926 0.40048 -1.71096 0.00299 -3.13790 3.13025 -0.01064 0.00379 -3.13336 3.13865 0.00150 3.13468 -0.00763 -0.00637 3.13450 -3.13806 -0.00077 0.00305 3.14033 1.09089 -0.94212 -3.06805 -2.04481 2.20536 0.07943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002052 0.000547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.345464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 22 23 24 24 24 25 25 25 2 3 6 9 20 25 23 7 30 16 12 23 33 10 11 13 26 14 27 13 14 28 29 16 17 18 19 21 31 22 32 34 35 36 21 22 37 38 24 39 40 41 42 43 44 1.6311 1.6155 1.9402 1.8799 1.4008 1.4652 1.2637 1.3734 1.043 1.3282 1.4195 1.403 1.0224 1.4042 1.4053 1.4093 1.0942 1.406 1.0947 1.4238 1.4245 1.0909 1.0971 1.482 1.4193 1.4296 1.5196 1.4127 1.095 1.3994 1.0937 1.1065 1.1001 1.1091 1.4156 1.4213 1.094 1.0942 1.5261 1.104 1.103 1.1038 1.1073 1.0997 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 20 1 1 7 6 12 12 23 1 1 10 9 9 13 9 9 14 8 8 13 10 10 12 11 11 12 16 16 17 7 7 15 15 15 21 15 15 22 16 16 16 34 34 35 4 4 21 17 17 20 18 18 20 5 5 8 23 23 23 39 39 40 4 4 4 42 42 43 1 1 1 1 1 1 4 6 6 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 3 6 9 6 9 9 25 7 30 30 16 23 33 33 10 11 11 13 26 26 14 27 27 13 14 14 12 28 28 12 29 29 17 18 18 15 19 19 21 31 31 22 32 32 34 35 36 35 36 36 21 22 22 20 37 37 20 38 38 8 24 24 39 40 41 40 41 41 42 43 44 43 44 44 123.0853 101.4337 108.9174 107.2548 108.0287 106.9833 117.5731 112.3542 103.7498 119.6595 120.0441 128.6472 115.3817 115.9708 118.8924 117.9286 123.1673 118.8177 120.3074 120.8628 117.8718 120.5475 121.5546 122.8223 117.1092 120.0668 119.506 121.143 119.351 120.5668 119.4008 120.0319 121.765 120.5604 117.672 117.1727 121.0424 121.7787 121.6528 120.3614 117.9806 121.3472 118.3501 120.3017 109.5749 112.0459 111.8679 107.8575 107.6782 107.6365 124.818 115.3861 119.7959 119.4927 119.2635 121.2438 120.0376 121.4028 118.5591 123.4237 122.0485 114.5269 108.9364 108.8361 114.1395 107.1319 108.7205 108.8491 111.2579 105.1325 111.2969 109.7309 109.6256 109.7042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 6 6 25 25 20 20 20 1 30 6 6 23 23 33 33 12 12 33 33 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 8 8 14 14 8 8 13 13 17 17 18 18 16 16 18 18 16 16 17 17 7 7 7 15 15 15 15 15 31 31 15 15 32 32 4 4 22 22 4 4 21 21 5 5 5 8 8 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 23 6 6 6 6 6 6 9 9 9 9 9 9 20 20 25 25 25 7 7 16 16 12 12 12 12 23 23 23 23 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 7 30 7 30 7 30 10 11 10 11 10 11 21 22 42 43 44 16 16 15 19 13 14 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450220 0.000000 1.450353 2.517291 0.000000 8.846913 10.162965 8.768250 0.000000 6.882265 7.794286 7.037390 8.552687 0.000000 1.706031 2.578233 2.572970 7.748798 7.397476 0.000000 2.676654 3.876605 3.082953 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0.15614 1.17431 0.81393 0.74899 0.56053 0.84375 0.86476 0.93771 0.15815 0.14176 0.16601 1.17434 0.81397 0.75457 0.54062 0.84593 0.85464 0.93700 0.17543 0.14434 0.12404 1.17414 0.81428 0.72427 0.71505 0.93997 0.91719 0.90204 0.26058 0.20435 0.17261 1.17439 0.81399 0.78021 0.25270 0.82171 0.79344 0.95470 0.05397 0.06695 -0.06335 1.17426 0.81405 0.74617 0.51625 0.87094 0.87978 0.91540 0.21422 0.15454 0.11375 1.17430 0.81407 0.74869 0.53515 0.84800 0.86854 0.93282 0.13804 0.13023 0.17006 1.17451 0.81417 0.79406 0.21859 0.79718 0.87136 0.83246 0.11150 0.09180 0.07993 1.17415 0.81425 0.72716 0.71641 0.91778 0.91120 0.93327 0.18893 0.20061 0.22972 1.17427 0.81430 0.74877 0.67945 0.88704 0.94191 0.83959 0.15342 0.19416 0.13192 0.51188 0.20369 0.51419 0.20960 0.50892 0.17203 0.51882 0.24640 0.48724 0.17985 0.52206 0.23528 0.51475 0.20717 0.49962 0.18710 0.50901 0.22828 0.51201 0.22507 0.51119 0.25220 0.52030 0.22872 0.51506 0.22725 0.50988 0.25241 0.50723 0.22150 0.51006 0.25326 0.51662 0.25954 0.51618 0.23082 0.51655 0.25979 -1.5750 5.1065 8.9089 10.3888 -120.4157 -168.2391 -148.6054 15.9124 6.0530 -1.4794 25.3377 -22.4857 -2.8520 15.9124 6.0530 -1.4794 -46.1747 175.7475 18.8533 -71.3770 171.9290 128.9968 -14.2953 26.4523 89.4785 10.7825 -8984.0318 -5839.1632 -977.5051 56.9739 -33.3422 406.3237 -1.7001 89.3526 -87.6102 -2354.1907 -1787.5975 -1145.9922 224.7924 82.1410 49.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631131 0.000000 1.615546 2.854397 0.000000 8.853890 10.192341 9.069890 0.000000 7.048590 8.112424 7.282156 7.772447 0.000000 1.940221 2.771239 2.869491 7.785149 7.802766 0.000000 2.770875 3.932889 3.451671 6.418836 7.099039 1.373431 0.000000 6.084907 6.766186 6.774853 8.513470 2.349200 6.922746 6.485083 0.000000 1.879863 2.860540 2.832621 8.254840 5.291601 3.070679 3.200662 4.205523 0.000000 2.838419 4.128488 3.138636 7.556631 4.253362 3.820788 3.519354 3.766974 1.404227 0.000000 2.825487 3.106111 4.062283 8.877522 5.385606 3.852859 4.067355 3.726296 1.405292 2.471008 0.000000 4.667168 5.413468 5.388613 8.161701 2.986115 5.566693 5.224163 1.419498 2.787434 2.447410 2.458279 0.000000 4.153163 5.263365 4.519845 7.500393 2.896278 5.046147 4.578543 2.496607 2.421961 1.409321 2.852976 1.423770 0.000000 4.134337 4.497409 5.194065 8.827970 4.387440 5.063440 5.005597 2.426354 2.408102 2.831613 1.405971 1.424536 2.467535 0.000000 5.129594 6.277852 5.643227 4.251933 7.408242 3.679099 2.399646 7.186202 5.094262 4.990403 5.786838 6.232940 5.601361 6.317514 0.000000 4.038273 5.012394 4.723840 5.733117 7.793943 2.340326 1.328220 7.230765 4.395315 4.655742 5.078066 6.093622 5.535370 5.890426 1.481989 0.000000 6.452728 7.477406 7.029521 3.759766 8.331694 4.869954 3.703138 8.129241 6.399570 6.322390 6.947499 7.313540 6.801456 7.383793 1.419306 2.534823 0.000000 5.197951 6.573031 5.460736 3.680511 6.352966 4.189148 2.820909 6.513968 4.854057 4.362958 5.688947 5.642694 4.812718 6.036265 1.429570 2.528707 2.437760 0.000000 4.720205 5.293250 5.534914 6.690982 9.186236 2.801798 2.480938 8.407530 5.399919 5.924188 5.900133 7.262233 6.854504 6.830141 2.622512 1.519616 3.037732 3.921854 0.000000 7.600484 8.895063 7.896702 1.400767 7.450564 6.431036 5.075053 7.897253 7.130425 6.572882 7.773163 7.360106 6.694765 7.874242 2.854533 4.336461 2.443098 2.443260 5.304279 0.000000 7.572338 8.699905 8.042327 2.496091 8.361938 6.130464 4.868779 8.459057 7.308727 7.013659 7.856825 7.824833 7.285816 8.098950 2.472759 3.835697 1.412699 2.825274 4.448207 1.415603 0.000000 6.516030 7.918241 6.691955 2.385243 6.377836 5.587656 4.218484 6.907459 5.982088 5.293269 6.752633 6.274820 5.455876 6.877307 2.466422 3.818530 2.817377 1.399352 5.085057 1.421318 2.454318 0.000000 7.087094 7.940987 7.563274 8.342490 1.263731 7.875675 7.277785 1.403017 5.230106 4.474501 4.990263 2.543817 3.069182 3.776184 7.694984 7.963644 8.579204 6.817342 9.251153 7.939162 8.698985 6.954453 0.000000 8.492950 9.226816 9.044358 9.219627 2.443891 9.256518 8.658100 2.464744 6.617107 5.967250 6.186920 3.844332 4.572007 4.852252 8.933405 9.261830 9.691394 8.095321 10.495006 8.953603 9.709961 8.107529 1.526067 0.000000 10.040615 11.297710 10.339494 1.465219 9.042890 8.815859 7.479589 9.691530 9.497896 8.895895 10.036635 9.395325 8.836490 9.983156 5.158445 6.615526 4.302173 4.892991 7.335131 2.451341 2.890527 3.728014 9.534093 10.297534 0.000000 2.949275 4.456146 2.710355 7.336721 4.708674 3.811871 3.433552 4.672157 2.172543 1.094216 3.453214 3.447267 2.183034 3.925358 4.855041 4.582840 6.236125 4.100361 5.911533 6.372754 6.891652 5.017230 5.172550 6.695977 8.720945 0.000000 2.931518 2.622467 4.365441 9.595320 6.429303 3.874759 4.376354 4.612617 2.176463 3.455136 1.094705 3.459783 3.947149 2.187697 6.223760 5.319819 7.318677 6.348608 5.876490 8.423949 8.344510 7.492635 5.942509 7.035376 10.682712 4.343772 0.000000 5.021562 6.246305 5.138231 7.214146 2.173833 5.829158 5.205550 2.738617 3.421612 2.183230 3.943717 2.177110 1.090901 3.450964 5.917049 6.078704 7.066628 4.906640 7.490999 6.578519 7.362858 5.304172 2.771382 4.286656 8.592836 2.534920 5.037942 0.000000 4.992056 5.077742 6.158115 9.510971 4.897299 5.855716 5.860899 2.639185 3.405750 3.928640 2.166741 2.190254 3.461253 1.097076 7.081897 6.645249 8.038546 6.898048 7.454486 8.586960 8.741807 7.692922 4.039092 4.811570 10.587990 5.022300 2.517596 4.355736 0.000000 2.411287 2.616078 3.637656 8.309449 8.319170 1.043007 2.095687 7.179608 3.466301 4.455067 3.890720 5.862117 5.578639 5.133052 4.121570 2.694815 5.133941 4.846426 2.688417 6.931572 6.465854 6.225465 8.246278 9.547678 9.241099 4.637892 3.644897 6.455380 5.766321 0.000000 6.776747 7.610519 7.474917 4.644392 9.214990 5.034405 4.074811 8.807848 6.891329 7.008498 7.335110 7.961502 7.557272 7.859288 2.187400 2.770966 1.095049 3.440933 2.682948 3.423235 2.155563 3.912115 9.366257 10.446711 4.937859 6.981835 7.555396 7.926618 8.435011 5.106624 0.000000 4.415096 5.900021 4.533150 4.552116 5.768960 3.741226 2.468017 5.956203 4.031131 3.411467 5.023411 4.975786 3.985095 5.423371 2.173621 2.720578 3.424603 1.093666 4.227403 3.437853 3.918895 2.167637 6.286918 7.666505 5.858307 3.035872 5.759016 4.090800 6.377971 4.536669 4.342843 0.000000 6.550709 7.018144 7.397927 9.170644 3.222214 7.378427 7.032627 1.022410 4.704662 4.522034 3.933793 2.074728 3.377740 2.530442 7.759356 7.733504 8.632711 7.221606 8.794945 8.540187 8.998664 7.643357 2.066425 2.528181 10.270506 5.504329 4.640471 3.743244 2.292813 7.502169 9.226010 6.730854 0.000000 4.412906 4.854616 5.114821 7.574311 9.699196 2.504950 2.665670 8.888386 5.460317 6.090231 6.046314 7.647164 7.179806 7.138376 3.448807 2.158782 4.016146 4.600950 1.106517 6.187710 5.407161 5.844512 9.784028 11.086760 8.268381 5.997595 5.926193 7.860634 7.794900 2.369343 3.690837 4.714212 9.288147 0.000000 5.758944 6.374501 6.449884 6.390525 9.866108 3.832204 3.362837 9.224313 6.408630 6.816088 6.932664 8.140210 7.691465 7.792071 2.760633 2.185077 2.692425 4.145480 1.100142 5.061739 4.022341 5.105854 9.984355 11.199011 6.858302 6.731360 6.944755 8.240210 8.408670 3.775119 2.082109 4.665913 9.629385 1.783614 0.000000 4.913059 5.225912 5.989844 7.160533 9.265168 3.128040 2.985932 8.240178 5.444197 6.134833 5.677460 7.152747 6.963684 6.561417 3.220474 2.189705 3.488266 4.519733 1.109087 5.794276 4.865712 5.645035 9.179971 10.335137 7.733721 6.312936 5.517421 7.690898 7.042508 2.668313 2.987210 4.832912 8.504118 1.788798 1.783183 0.000000 8.556882 9.609240 9.075042 2.791126 9.259042 7.033680 5.829550 9.332458 8.316017 8.068906 8.788919 8.766021 8.302839 9.003151 3.453292 4.702536 2.168780 3.919146 5.061519 2.192578 1.094027 3.454853 9.555034 10.476134 2.591531 7.977365 9.224070 8.378333 9.577774 7.279623 2.461310 5.012703 9.816873 6.038741 4.463945 5.387705 0.000000 6.883185 8.366198 6.898718 2.563088 5.829876 6.217772 4.883000 6.716258 6.193165 5.283873 7.011262 6.199731 5.280885 7.005166 3.464745 4.706817 3.911350 2.179690 6.059946 2.168951 3.435844 1.094186 6.561889 7.698802 4.025197 4.937207 7.859066 4.915953 7.852671 6.935978 5.005919 2.521314 7.530843 6.753243 6.143012 6.628369 4.349103 0.000000 9.047159 9.858890 9.612550 8.694189 2.780972 9.615705 8.886739 3.165486 7.188001 6.482228 6.810103 4.473958 5.096535 5.505726 8.863926 9.351633 9.487309 8.006584 10.589430 8.564898 9.359429 7.847056 2.154342 1.104004 9.686575 7.154643 7.669767 4.720375 5.484241 9.913712 10.259216 7.706796 3.261283 11.268348 11.205663 10.435836 10.052584 7.413992 0.000000 9.098884 9.851443 9.511018 9.943919 2.727241 9.998797 9.429424 3.220873 7.244467 6.508986 6.890876 4.528696 5.114504 5.589237 9.776125 10.103616 10.584524 8.852789 11.381638 9.738447 10.577095 8.833034 2.152329 1.103036 11.058704 7.157667 7.757648 4.701839 5.584357 10.344473 11.380717 8.354009 3.345467 11.928559 12.099144 11.272398 11.367058 8.326013 1.775655 0.000000 8.629340 9.181221 9.333667 9.858919 3.365419 9.415536 8.920551 2.575596 6.755829 6.322494 6.103245 3.985850 4.990104 4.706990 9.302891 9.520908 10.038334 8.603628 10.652445 9.513688 10.144033 8.717482 2.219232 1.103793 10.882442 7.169095 6.824355 4.926014 4.419711 9.592759 10.707384 8.197486 2.185857 11.237263 11.394624 10.382912 10.880198 8.419455 1.794269 1.794925 0.000000 10.218947 11.459388 10.467751 2.132968 9.874955 8.857444 7.563366 10.465094 9.873863 9.337543 10.482706 10.051891 9.429083 10.563308 5.198155 6.599803 4.217404 5.114117 7.165741 2.769553 2.870654 4.089654 10.384629 11.226939 1.107327 9.088140 11.072770 9.238162 11.204432 9.277873 4.722369 6.117163 11.057878 8.043972 6.552653 7.643734 2.385277 4.515989 10.665905 11.994976 11.801327 0.000000 10.885517 12.191457 11.114401 2.048752 9.290095 9.755909 8.401338 10.145439 10.254425 9.548317 10.801521 9.959783 9.385011 10.656704 6.136930 7.610469 5.367716 5.713253 8.395780 3.326826 3.962388 4.433583 9.843671 10.518814 1.099669 9.350807 11.505070 9.030507 11.257494 10.222871 6.034203 6.600675 10.743670 9.314983 7.938071 8.804844 3.685418 4.489814 9.834783 11.215843 11.162783 1.804893 0.000000 10.111535 11.264162 10.577718 2.133534 9.087364 8.851463 7.546494 9.527075 9.500841 9.006464 9.893685 9.289598 8.890703 9.788178 5.221940 6.623986 4.237812 5.134186 7.241489 2.781359 2.883771 4.104857 9.438747 10.113087 1.107435 8.960836 10.482178 8.730439 10.295632 9.164243 4.736994 6.138490 10.009899 8.248367 6.774949 7.486462 2.386706 4.529259 9.470594 10.941731 10.606330 1.810067 1.804685 0.000000 0.1814857 0.1288851 0.0824274 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= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14861 LenP2D= 44541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1519.88237939552 -1519.67849822427 0.203881171251 -1520.35449816857 -0.675999944298 -1520.46454561948 -0.110047450907 -1520.61518265055 -0.150637031069 -1520.63081057856 -0.015627928015 -1520.63316546168 -0.002354883122 -1520.63355613554 -0.000390673855 -1520.63360724010 -0.000051104557 -1520.63361038036 -0.000003140264 -1520.63334346091 0.000266919450 -1520.63334319734 0.000000263569 -1520.63334386111 -0.000000663770 -1520.63334419951 -0.000000338404 -1520.63334423435 -0.000000034833 -1520.63334423810 -0.000000003755 -1520.63334423821 -0.000000000110 -1520.63334423821 -0.000000000001 -1520.63334423828 -0.000000000065 -1520.63334424 19 1.516866188664e+03 -8.109887767337e+03 2.800316847198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979470872. IVT= 285038 IEndB= 285038 NGot= 983040000 MDV= 16668017 LenX= 16668017 LenY= 16579960 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.19659898e-01 2.00905152e+00 3.50505039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032378722 0.103102387 0.049138833 0.092803540 -0.130233466 0.083503699 -0.036763239 -0.007844981 -0.167965751 -0.005906656 0.016781587 -0.029317082 -0.028955280 -0.002814221 -0.041594305 -0.065335341 0.014693950 0.025743137 0.035657003 -0.019175920 -0.012620941 0.003272970 0.004616070 0.002968660 0.008302161 0.018256539 0.001768362 -0.003137997 0.008440112 -0.006673815 0.008313804 -0.000251438 0.015461468 -0.000982395 0.012863434 -0.006952467 -0.015163820 -0.006505602 -0.020250080 0.004508171 -0.007543776 0.010360785 0.037433607 -0.044114334 0.012566909 -0.021034380 -0.001540773 0.013114756 -0.015745456 0.013202500 0.009768595 -0.007663162 0.019232405 -0.026188009 0.000398026 0.001001090 -0.005185264 -0.001275259 -0.002868998 0.013320574 0.001128842 -0.008672871 0.021832222 0.005077390 0.001337287 -0.018881828 0.024733121 0.004002522 0.034922218 0.003419232 0.003987019 0.002484676 -0.014008007 0.014946508 0.001543265 -0.002778194 -0.004014034 -0.003867278 0.001067334 -0.007208115 0.000836593 0.003944817 0.010317470 0.001636026 0.004138322 0.001459652 0.005081919 0.004136435 -0.005659198 -0.000194253 0.001752531 -0.004081939 0.004429169 0.004614174 -0.004432471 -0.000061733 0.002901975 0.003132411 0.002646598 0.004502707 -0.007520105 -0.001227419 -0.003672902 0.002983555 0.002043226 0.002610139 -0.001964762 0.010733822 -0.004684895 0.005299099 0.000477684 -0.002602499 0.003848053 -0.004161982 0.000073084 0.003293348 0.008217438 -0.000878261 0.002215532 -0.002099121 0.008218639 0.000835716 0.003092465 -0.002433738 -0.005762174 0.006726381 -0.000897205 0.003022646 -0.005680495 0.003289385 -0.000661711 0.008502344 0.167965751 0.027420396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.72213210971 -1520.72215581222 -0.000023702507 -1520.72215562072 0.000000191500 -1520.72215586600 -0.000000245274 -1520.72215588621 -0.000000020214 -1520.72215590711 -0.000000020899 -1520.72215590770 -0.000000000593 -1520.72215590775 -0.000000000047 -1520.72215590770 0.000000000051 -1520.72215591 9 1.514343120781e+03 -8.008901372473e+03 2.751711642429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979470872. IVT= 285038 IEndB= 285038 NGot= 983040000 MDV= 16668017 LenX= 16668017 LenY= 16579960 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294107 -18.799263 -18.766528 -18.765673 -18.757752 -14.067573 -14.061593 -14.038040 -10.029935 -9.984858 -9.970159 -9.960139 -9.957116 -9.956476 -9.942916 -9.939885 -9.937604 -9.925997 -9.922492 -9.918827 -9.915579 -9.912663 -9.909122 -9.906614 -9.906053 -7.885660 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74107 1.22732 0.97842 1.00453 1.14692 0.59014 1.79641 1.79738 1.79654 0.20994 0.20891 0.20814 0.68417 0.70733 0.70416 0.47733 0.44048 0.29437 1.13287 0.85890 0.98002 1.01186 1.11428 1.08515 1.06103 0.44826 0.42560 0.43158 1.13288 0.85887 0.98340 1.01651 1.20231 1.24268 0.81261 0.48026 0.49436 0.27631 1.13234 0.85935 0.94629 0.90049 1.09748 1.10570 1.22498 0.27137 0.31091 0.40958 1.13252 0.85919 0.97408 0.86281 1.03851 1.30889 1.03079 0.34035 0.44329 0.25400 1.15970 0.83060 0.85597 0.89245 0.89361 0.99690 1.03020 0.24813 0.28377 0.28391 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0.93110 0.90418 0.90733 0.24413 0.19494 0.19143 1.17448 0.81403 0.77798 0.31496 0.86724 0.77425 0.88246 -0.01116 0.03357 0.04838 1.17431 0.81411 0.74480 0.52830 0.89153 0.88661 0.86209 0.20642 0.08538 0.17665 1.17435 0.81408 0.74880 0.55480 0.85793 0.90564 0.86450 0.10897 0.12944 0.19740 1.17459 0.81417 0.79618 0.24133 0.77590 0.86507 0.82424 0.11779 0.09233 0.06737 1.17419 0.81432 0.72642 0.72018 0.92207 0.89668 0.92125 0.21542 0.18045 0.20760 1.17435 0.81432 0.74848 0.68756 0.77969 0.95207 0.90366 0.10046 0.21177 0.16513 0.50669 0.20984 0.50704 0.20714 0.50246 0.17696 0.51389 0.25479 0.48591 0.21262 0.51779 0.26533 0.51235 0.22034 0.49632 0.19617 0.50458 0.23319 0.51050 0.24282 0.50465 0.25534 0.51571 0.24509 0.51114 0.23469 0.50265 0.23480 0.50284 0.23253 0.51091 0.27446 0.51153 0.26558 0.51282 0.23972 0.51172 0.26751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.986433 -0.549557 -0.500179 -0.258493 -0.244434 -0.475232 -0.046192 -0.454684 -0.101615 -0.209662 -0.228875 0.501803 -0.327246 -0.422603 0.351450 0.078025 -0.375682 -0.320978 -0.804490 0.323799 -0.370214 -0.355903 0.231015 -0.778580 -0.537490 0.283474 0.285827 0.320575 0.231314 0.301468 0.216872 0.267309 0.307504 0.262225 0.246689 0.240007 0.239205 0.254173 0.262546 0.264638 0.214629 0.222898 0.247457 0.220772 0.00000 -5.97900295e-01 2.49226482e+00 3.21851692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5197 6.3347 8.1807 10.4576 -116.1180 -169.3326 -153.4718 20.4534 5.6786 -2.4477 30.1895 -23.0251 -7.1643 20.4534 5.6786 -2.4477 -119.2005 235.7652 8.1607 -79.0185 191.1651 111.7705 -17.0704 29.3002 91.0268 24.0164 -8070.5849 -6727.3783 -948.0883 62.6538 219.9135 573.4312 61.4734 324.2301 -16.4049 -2291.9976 -1673.9095 -1314.5473 191.4816 157.3709 67.2090 0 -1520.7221559 8.93E-9 1.179E-5 22.4451179,-17.1186349,-5.326483,15.2065722,4.2218673,-1.8198324 C01 [X(C17H19N3O4S1)] -0.5979003 2.4922648 3.2185169 @ -0.000048705 0.000007373 0.000025638 0.000010534 -0.000015636 0.000028015 -0.000001892 -0.000005132 -0.000031183 -0.000000209 -0.000005823 0.000000299 0.000007827 0.000005053 0.000024756 0.000034190 -0.000041974 -0.000020118 -0.000020785 0.000054930 -0.000001460 -0.000001910 -0.000012550 0.000010633 0.000012401 0.000019850 0.000002762 -0.000004743 -0.000009896 0.000000703 -0.000001746 -0.000003781 0.000003217 -0.000002590 -0.000003319 -0.000000016 -0.000000968 0.000005813 0.000005903 0.000001963 0.000002885 -0.000005426 -0.000002349 0.000008317 -0.000008733 0.000024966 -0.000018917 0.000005477 -0.000003956 -0.000000501 0.000002855 0.000001311 -0.000009772 0.000005110 -0.000004464 -0.000003394 0.000004351 0.000002002 0.000007145 -0.000006328 0.000000522 -0.000002818 0.000002290 -0.000002912 0.000001895 0.000000164 0.000002034 -0.000003828 -0.000035006 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AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227022 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H19N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.26459999999975 0 1 AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20532.inp" -scrdir="/scratch/" chk=000227022-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 000227022 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000043 0.102325 0.026103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.1244902238 296 688 296 95 95 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 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4.062283 8.877521 5.385606 3.852860 4.067355 3.726296 1.405292 2.471007 0.000000 4.667167 5.413468 5.388613 8.161700 2.986115 5.566693 5.224163 1.419498 2.787433 2.447409 2.458279 0.000000 4.153163 5.263365 4.519845 7.500393 2.896279 5.046147 4.578543 2.496607 2.421961 1.409320 2.852976 1.423770 0.000000 4.134336 4.497409 5.194064 8.827970 4.387440 5.063439 5.005597 2.426354 2.408101 2.831612 1.405971 1.424536 2.467534 0.000000 5.129594 6.277852 5.643227 4.251933 7.408243 3.679100 2.399646 7.186202 5.094262 4.990403 5.786838 6.232941 5.601361 6.317514 0.000000 4.038273 5.012394 4.723839 5.733116 7.793944 2.340327 1.328220 7.230765 4.395315 4.655743 5.078066 6.093622 5.535370 5.890426 1.481989 0.000000 6.452728 7.477406 7.029521 3.759765 8.331694 4.869955 3.703138 8.129241 6.399569 6.322390 6.947499 7.313540 6.801456 7.383793 1.419306 2.534823 0.000000 5.197951 6.573031 5.460735 3.680510 6.352966 4.189148 2.820909 6.513967 4.854056 4.362958 5.688946 5.642694 4.812717 6.036264 1.429571 2.528707 2.437760 0.000000 4.720205 5.293249 5.534914 6.690982 9.186236 2.801798 2.480938 8.407530 5.399918 5.924188 5.900133 7.262232 6.854504 6.830140 2.622512 1.519616 3.037732 3.921854 0.000000 7.600484 8.895063 7.896701 1.400767 7.450564 6.431036 5.075053 7.897253 7.130425 6.572883 7.773163 7.360107 6.694766 7.874242 2.854533 4.336460 2.443097 2.443259 5.304279 0.000000 7.572338 8.699904 8.042327 2.496091 8.361939 6.130464 4.868778 8.459057 7.308726 7.013660 7.856825 7.824833 7.285816 8.098950 2.472759 3.835697 1.412699 2.825274 4.448207 1.415603 0.000000 6.516029 7.918241 6.691954 2.385243 6.377835 5.587656 4.218484 6.907459 5.982087 5.293269 6.752632 6.274820 5.455876 6.877307 2.466423 3.818530 2.817378 1.399352 5.085057 1.421319 2.454318 0.000000 7.087095 7.940987 7.563274 8.342490 1.263731 7.875676 7.277785 1.403016 5.230106 4.474501 4.990263 2.543817 3.069182 3.776184 7.694984 7.963645 8.579205 6.817342 9.251153 7.939162 8.698986 6.954453 0.000000 8.492950 9.226816 9.044358 9.219628 2.443891 9.256519 8.658100 2.464743 6.617107 5.967250 6.186920 3.844333 4.572008 4.852252 8.933405 9.261830 9.691395 8.095321 10.495006 8.953604 9.709961 8.107529 1.526067 0.000000 10.040615 11.297709 10.339493 1.465219 9.042890 8.815859 7.479588 9.691530 9.497895 8.895895 10.036634 9.395325 8.836490 9.983155 5.158445 6.615525 4.302173 4.892990 7.335131 2.451341 2.890527 3.728014 9.534093 10.297535 0.000000 2.949275 4.456145 2.710354 7.336721 4.708675 3.811870 3.433551 4.672157 2.172543 1.094216 3.453213 3.447267 2.183034 3.925357 4.855041 4.582840 6.236125 4.100361 5.911532 6.372754 6.891651 5.017229 5.172550 6.695978 8.720945 0.000000 2.931517 2.622467 4.365441 9.595319 6.429304 3.874759 4.376354 4.612618 2.176463 3.455135 1.094705 3.459782 3.947149 2.187697 6.223760 5.319819 7.318677 6.348607 5.876490 8.423948 8.344509 7.492635 5.942509 7.035376 10.682711 4.343772 0.000000 5.021562 6.246305 5.138231 7.214145 2.173834 5.829158 5.205549 2.738617 3.421611 2.183230 3.943717 2.177110 1.090901 3.450964 5.917049 6.078704 7.066627 4.906640 7.490999 6.578519 7.362857 5.304171 2.771382 4.286657 8.592835 2.534919 5.037942 0.000000 4.992056 5.077742 6.158114 9.510971 4.897300 5.855716 5.860899 2.639186 3.405750 3.928640 2.166740 2.190254 3.461253 1.097077 7.081898 6.645249 8.038546 6.898047 7.454485 8.586960 8.741807 7.692922 4.039092 4.811570 10.587989 5.022300 2.517596 4.355736 0.000000 2.411286 2.616078 3.637655 8.309448 8.319170 1.043007 2.095687 7.179608 3.466300 4.455067 3.890720 5.862116 5.578638 5.133051 4.121570 2.694815 5.133941 4.846425 2.688417 6.931571 6.465854 6.225464 8.246278 9.547678 9.241098 4.637891 3.644896 6.455379 5.766321 0.000000 6.776747 7.610519 7.474916 4.644392 9.214991 5.034406 4.074811 8.807848 6.891329 7.008499 7.335109 7.961502 7.557272 7.859288 2.187401 2.770966 1.095050 3.440933 2.682948 3.423235 2.155563 3.912116 9.366258 10.446711 4.937859 6.981835 7.555396 7.926618 8.435011 5.106624 0.000000 4.415097 5.900022 4.533150 4.552115 5.768960 3.741226 2.468017 5.956203 4.031131 3.411467 5.023411 4.975786 3.985095 5.423371 2.173622 2.720578 3.424604 1.093666 4.227404 3.437853 3.918895 2.167637 6.286918 7.666505 5.858306 3.035872 5.759016 4.090800 6.377972 4.536669 4.342843 0.000000 6.550710 7.018145 7.397927 9.170644 3.222214 7.378427 7.032627 1.022410 4.704663 4.522034 3.933794 2.074728 3.377740 2.530443 7.759356 7.733504 8.632711 7.221605 8.794946 8.540187 8.998664 7.643356 2.066424 2.528180 10.270506 5.504330 4.640472 3.743244 2.292814 7.502169 9.226010 6.730855 0.000000 4.412905 4.854615 5.114820 7.574310 9.699196 2.504950 2.665669 8.888386 5.460317 6.090231 6.046314 7.647163 7.179805 7.138375 3.448807 2.158782 4.016146 4.600950 1.106517 6.187710 5.407160 5.844512 9.784028 11.086760 8.268380 5.997594 5.926193 7.860633 7.794899 2.369342 3.690836 4.714212 9.288147 0.000000 5.758944 6.374501 6.449884 6.390525 9.866108 3.832204 3.362838 9.224314 6.408630 6.816089 6.932664 8.140210 7.691465 7.792071 2.760633 2.185077 2.692425 4.145480 1.100143 5.061738 4.022341 5.105854 9.984355 11.199011 6.858301 6.731360 6.944755 8.240210 8.408670 3.775119 2.082109 4.665914 9.629385 1.783615 0.000000 4.913059 5.225911 5.989843 7.160533 9.265169 3.128040 2.985932 8.240178 5.444197 6.134833 5.677460 7.152746 6.963684 6.561417 3.220474 2.189706 3.488267 4.519733 1.109087 5.794276 4.865713 5.645036 9.179971 10.335137 7.733721 6.312936 5.517420 7.690897 7.042508 2.668313 2.987210 4.832913 8.504118 1.788797 1.783184 0.000000 8.556881 9.609240 9.075041 2.791126 9.259043 7.033680 5.829550 9.332458 8.316016 8.068906 8.788918 8.766021 8.302839 9.003151 3.453292 4.702535 2.168780 3.919146 5.061518 2.192577 1.094027 3.454853 9.555034 10.476134 2.591531 7.977365 9.224070 8.378332 9.577774 7.279623 2.461310 5.012702 9.816873 6.038741 4.463945 5.387706 0.000000 6.883186 8.366199 6.898718 2.563088 5.829877 6.217772 4.883001 6.716258 6.193166 5.283875 7.011263 6.199732 5.280885 7.005166 3.464745 4.706818 3.911351 2.179691 6.059946 2.168952 3.435844 1.094186 6.561889 7.698803 4.025196 4.937207 7.859067 4.915953 7.852671 6.935978 5.005919 2.521314 7.530843 6.753243 6.143012 6.628370 4.349103 0.000000 9.047160 9.858890 9.612549 8.694189 2.780972 9.615706 8.886739 3.165486 7.188001 6.482228 6.810103 4.473959 5.096536 5.505726 8.863926 9.351633 9.487309 8.006584 10.589430 8.564899 9.359429 7.847055 2.154342 1.104004 9.686575 7.154643 7.669768 4.720375 5.484242 9.913711 10.259216 7.706797 3.261283 11.268348 11.205663 10.435836 10.052584 7.413993 0.000000 9.098884 9.851443 9.511018 9.943919 2.727241 9.998797 9.429424 3.220872 7.244467 6.508986 6.890876 4.528696 5.114504 5.589237 9.776125 10.103616 10.584524 8.852788 11.381637 9.738448 10.577095 8.833034 2.152329 1.103036 11.058704 7.157667 7.757648 4.701840 5.584357 10.344472 11.380717 8.354009 3.345466 11.928559 12.099144 11.272398 11.367058 8.326013 1.775654 0.000000 8.629341 9.181222 9.333667 9.858920 3.365419 9.415537 8.920552 2.575597 6.755829 6.322494 6.103245 3.985851 4.990104 4.706991 9.302892 9.520908 10.038334 8.603628 10.652445 9.513688 10.144033 8.717482 2.219232 1.103793 10.882442 7.169096 6.824356 4.926014 4.419711 9.592759 10.707385 8.197487 2.185857 11.237263 11.394625 10.382913 10.880198 8.419456 1.794269 1.794924 0.000000 10.218947 11.459388 10.467750 2.132968 9.874955 8.857444 7.563366 10.465093 9.873863 9.337544 10.482706 10.051891 9.429083 10.563308 5.198155 6.599802 4.217404 5.114117 7.165741 2.769553 2.870654 4.089654 10.384629 11.226939 1.107327 9.088140 11.072770 9.238162 11.204432 9.277872 4.722369 6.117163 11.057878 8.043972 6.552653 7.643735 2.385278 4.515989 10.665905 11.994976 11.801327 0.000000 10.885517 12.191457 11.114400 2.048752 9.290095 9.755909 8.401338 10.145438 10.254425 9.548317 10.801521 9.959782 9.385011 10.656703 6.136930 7.610468 5.367716 5.713252 8.395780 3.326825 3.962387 4.433582 9.843671 10.518814 1.099670 9.350806 11.505069 9.030506 11.257494 10.222871 6.034203 6.600674 10.743670 9.314983 7.938071 8.804844 3.685418 4.489813 9.834783 11.215843 11.162783 1.804894 0.000000 10.111535 11.264162 10.577717 2.133533 9.087364 8.851463 7.546494 9.527074 9.500841 9.006464 9.893685 9.289598 8.890702 9.788178 5.221939 6.623986 4.237811 5.134186 7.241489 2.781359 2.883771 4.104857 9.438746 10.113087 1.107435 8.960836 10.482177 8.730438 10.295632 9.164243 4.736995 6.138490 10.009899 8.248366 6.774949 7.486463 2.386706 4.529259 9.470594 10.941731 10.606330 1.810068 1.804685 0.000000 C17H19N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.26459999999975 AuxInfo=1/0/N:19,24,25,17,18,13,14,21,22,10,11,16,23,15,12,20,9,8,7,6,5,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:44SO1O1OO1NN2NC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;;s1;s9;s9;s8;s10s12;s11s12;;s7s15;s15;s15;s16;s4;s17s20;s18s20;s5s8;s23;s4;s10;s11;s13;s14;s6;s17;s18;s8;s19;s19;s19;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1814857 0.1288851 0.0824274 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= 18528 NPrTT= 94109 LenC2= 14861 LenP2D= 44541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.80D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 281 281 281 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1519.93533316458 -1518.96140746557 0.973925699009 -1518.54619754825 0.415209917327 -1520.05903473667 -1.512837188426 -1520.55290892853 -0.493874191860 -1520.55325295336 -0.000344024828 -1520.65002023367 -0.096767280311 -1520.71763011690 -0.067609883231 -1520.72057516356 -0.002945046654 -1520.72210395476 -0.001528791200 -1520.72219098419 -0.000087029429 -1520.72221574287 -0.000024758679 -1520.72213091168 0.000084831187 -1520.72213136270 -0.000000451024 -1520.72212536433 0.000005998376 -1520.72213555630 -0.000010191976 -1520.72213623262 -0.000000676320 -1520.72213628369 -0.000000051071 -1520.72213628958 -0.000000005886 -1520.72213628975 -0.000000000166 -1520.72213628979 -0.000000000045 -1520.72213628976 0.000000000028 -1520.72213629 22 1.514343216996e+03 -8.008901227623e+03 2.751711384114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 8.22D+02 1.53D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.51D+02 3.69D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 9.51D-01 1.11D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 5.58D-04 2.03D-03. 106 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.02D-07 2.09D-05. 14 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.05D-11 2.29D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.13D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 651 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.840 35.782 335.472 -1.708 17.515 190.888 553.462 127.506 643.362 6.553 70.149 459.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5730.800S Mon Jan 8 13:00:25 2018 -88.29410 -18.79927 -18.76652 -18.76567 -18.75776 -14.06758 -14.06160 -14.03805 -10.02994 -9.98486 -9.97017 -9.96014 -9.95712 -9.95648 -9.94292 -9.93989 -9.93761 -9.92599 -9.92249 -9.91883 -9.91558 -9.91267 -9.90912 -9.90661 -9.90605 -7.88565 -5.90561 -5.90328 -5.90314 -0.97673 -0.97483 -0.97305 -0.92894 -0.88778 -0.88230 -0.80738 -0.78953 -0.75816 -0.72838 -0.70947 -0.69522 -0.68707 -0.68038 -0.66736 -0.64030 -0.63183 -0.59768 -0.57792 -0.56390 -0.55269 -0.53971 -0.52698 -0.51398 -0.49193 -0.48202 -0.46660 -0.45281 -0.44350 -0.43053 -0.42597 -0.42472 -0.41971 -0.41858 -0.41287 -0.40560 -0.40435 -0.40053 -0.39136 -0.38911 -0.38433 -0.37723 -0.37240 -0.36958 -0.36422 -0.36352 -0.34538 -0.34188 -0.33569 -0.33354 -0.33179 -0.31602 -0.29602 -0.28922 -0.28460 -0.26670 -0.25630 -0.24979 -0.24504 -0.23998 -0.23642 -0.23156 -0.22453 -0.22284 -0.21833 -0.18179 -0.10074 -0.08310 -0.07068 -0.06486 -0.04498 -0.04175 -0.01261 0.00127 0.00749 0.02273 0.02782 0.03856 0.05728 0.07546 0.08112 0.08316 0.08670 0.09521 0.10531 0.10701 0.11306 0.12269 0.12517 0.12903 0.13667 0.14680 0.14696 0.15051 0.15193 0.15559 0.15745 0.16295 0.16798 0.17226 0.17687 0.18318 0.18775 0.18999 0.19948 0.21496 0.21918 0.22533 0.22755 0.23062 0.24195 0.24896 0.25234 0.25616 0.26090 0.26930 0.28207 0.28374 0.28715 0.28819 0.29022 0.29448 0.30573 0.31210 0.31357 0.32255 0.32497 0.32800 0.33415 0.33896 0.34073 0.34450 0.35128 0.35854 0.36756 0.37358 0.37997 0.38170 0.38512 0.38870 0.39229 0.40282 0.40456 0.41283 0.41651 0.42117 0.42551 0.42729 0.42883 0.43269 0.44207 0.44880 0.46188 0.46434 0.47857 0.48226 0.48561 0.49144 0.49996 0.51256 0.52938 0.54093 0.55669 0.57541 0.58457 0.59137 0.59999 0.60704 0.61152 0.61531 0.62120 0.62864 0.64442 0.64768 0.65318 0.67056 0.67311 0.67737 0.70044 0.71350 0.72928 0.73290 0.75096 0.76082 0.76639 0.77501 0.78573 0.79027 0.80328 0.80927 0.82180 0.83603 0.85419 0.85810 0.86327 0.89774 0.91007 0.91207 0.92348 0.92617 0.93097 0.95461 0.96441 0.97285 0.99298 1.00278 1.01435 1.03107 1.03688 1.03792 1.03909 1.05809 1.06494 1.07126 1.08692 1.09404 1.09488 1.12042 1.12580 1.13463 1.16131 1.18218 1.20047 1.22234 1.24203 1.29160 1.30123 1.31655 1.34548 1.38379 1.40263 1.42702 1.46361 1.46764 1.49138 1.56172 1.66978 1.77613 5.08001 5.09267 5.12674 7.38596 22.26454 22.28669 22.38844 22.50551 22.51126 22.52179 22.55029 22.57143 22.58569 22.59176 22.60467 22.61430 22.68665 22.69268 22.72218 22.75507 22.78444 31.40187 31.46899 31.52579 41.43179 41.44664 41.52335 41.55033 191.62714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.986596 -0.549611 -0.500210 -0.258424 -0.244448 -0.475356 -0.046195 -0.454656 -0.101531 -0.209604 -0.229001 0.501798 -0.327166 -0.422598 0.351365 0.078054 -0.375706 -0.320790 -0.804473 0.323509 -0.369996 -0.355992 0.231053 -0.778614 -0.537516 0.283446 0.285811 0.320521 0.231287 0.301475 0.216908 0.267259 0.307515 0.262216 0.246676 0.239991 0.239211 0.254199 0.262541 0.264644 0.214641 0.222927 0.247457 0.220786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N N C C C C C C C C C C C C C C C C C 0.986596 -0.549611 -0.500210 -0.258424 -0.244448 -0.173881 -0.046195 -0.147142 -0.101531 0.073842 0.056810 0.501798 -0.006645 -0.191311 0.351365 0.078054 -0.158798 -0.053531 -0.055589 0.323509 -0.130784 -0.101793 0.231053 -0.036788 0.153654 0.00000 9.94527009e-01 2.36413471e+00 -3.21729603e+00 3.17840473e+02 3.57819063e+01 3.35472016e+02 -1.70772317e+00 1.75149430e+01 1.90888262e+02 -6.5602 -3.2229 0.0005 0.0014 0.0016 4.5019 8.4937 15.8322 24.0671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6208 15.7326 24.0229 37.1936 45.6957 55.6936 60.3218 73.9763 76.5472 80.1040 88.3983 102.1827 121.2483 140.2659 157.6955 172.4018 180.7642 205.4849 210.0865 232.7894 269.7440 281.5070 304.3246 318.9765 327.5688 340.3976 358.9589 374.6790 379.9614 406.9445 413.7543 414.4219 455.0054 463.8844 478.3528 496.0882 526.0240 547.0452 556.8507 577.1201 596.5769 618.4559 630.6532 644.5688 647.1605 672.1519 726.3598 734.9511 766.3696 802.9605 806.7491 811.3603 824.1220 832.1550 848.5667 864.5016 929.8764 930.4739 933.9948 960.1514 970.5632 985.3802 986.5757 987.3083 994.4043 998.2591 999.5986 1026.4480 1040.9727 1050.6960 1058.2838 1073.6577 1113.1140 1119.3539 1123.7106 1157.3081 1181.2605 1185.4871 1214.0758 1235.4639 1263.1581 1276.5468 1295.2432 1302.9112 1331.8796 1368.2912 1370.4536 1390.1525 1390.8031 1406.6532 1429.0949 1437.7295 1448.4935 1463.1959 1468.1074 1468.6817 1472.8099 1474.0793 1481.7903 1499.4348 1508.4894 1539.5327 1577.5220 1593.6463 1599.4814 1621.5609 1632.5526 2961.0337 2967.0900 2996.7363 3044.5126 3049.6099 3095.8706 3103.6147 3109.5320 3123.6582 3127.5160 3140.1411 3156.1215 3159.5790 3163.6979 3164.7101 3176.6908 3197.5017 3257.3916 3533.0016 5.4406 4.8431 3.9807 4.3446 4.2968 1.7543 1.3908 2.2593 3.6159 2.7733 5.1713 6.0307 4.5359 5.1675 7.4906 6.5415 4.9435 2.7359 6.6305 1.5805 3.0990 5.2477 5.3316 6.7846 3.6629 3.6855 3.7193 5.8315 5.0630 6.6271 2.9644 2.9764 5.3855 6.4402 3.3527 3.5593 2.8556 4.6131 2.5901 3.5627 3.0962 6.9916 6.1645 3.5716 1.2037 6.1829 3.2141 3.7059 3.7280 2.7462 1.4098 11.5619 5.2384 1.4339 1.5217 1.4269 2.8873 2.4234 2.0598 1.3637 9.5137 4.3005 3.0959 1.8847 1.6984 1.6810 1.9319 1.5593 1.6406 2.4424 4.0181 2.2310 1.2605 1.3118 1.3491 1.3180 1.1427 1.2424 3.3836 2.9617 1.8708 1.2260 1.4085 1.2845 3.7053 4.4755 4.0323 1.2258 1.2530 4.8832 3.9338 1.1835 1.0468 1.1182 1.0501 1.1906 1.0841 1.9635 1.1295 2.2760 2.3299 6.8405 7.1680 6.8007 5.7719 6.2858 5.0108 1.0330 1.0412 1.0365 1.0954 1.1040 1.0995 1.0990 1.0957 1.0898 1.0993 1.0870 1.0879 1.0950 1.0916 1.0949 1.0970 1.0953 1.0744 1.0766 0.0001 0.0007 0.0014 0.0035 0.0053 0.0032 0.0030 0.0073 0.0125 0.0105 0.0238 0.0371 0.0393 0.0599 0.1097 0.1146 0.0952 0.0681 0.1724 0.0505 0.1329 0.2450 0.2909 0.4067 0.2316 0.2516 0.2824 0.4823 0.4307 0.6466 0.2990 0.3012 0.6569 0.8165 0.4520 0.5161 0.4655 0.8134 0.4732 0.6991 0.6492 1.5756 1.4445 0.8743 0.2970 1.6458 0.9991 1.1794 1.2900 1.0432 0.5406 4.4844 2.0962 0.5850 0.6456 0.6283 1.4709 1.2362 1.0587 0.7407 5.2801 2.4602 1.7754 1.0825 0.9895 0.9870 1.1373 0.9680 1.0474 1.5886 2.6514 1.5152 0.9202 0.9684 1.0037 1.0401 0.9395 1.0287 2.9385 2.6634 1.7587 1.1771 1.3923 1.2848 3.8726 4.9368 4.4620 1.3957 1.4281 5.6928 4.7335 1.4414 1.2940 1.4105 1.3336 1.5131 1.3855 2.5138 1.4612 3.0149 3.1237 9.5524 10.5099 10.1763 8.7002 9.7382 7.8685 5.3360 5.4009 5.4840 5.9820 6.0493 6.2091 6.2371 6.2422 6.2651 6.3355 6.3153 6.3846 6.4408 6.4375 6.4607 6.5221 6.5980 6.7169 7.9177 2.3712 1.3187 1.8123 1.6082 0.7426 2.3949 0.3682 1.1101 6.1974 2.4248 2.8069 1.1590 2.4051 1.7986 8.5607 3.7206 7.2933 0.8293 5.9817 1.9970 16.1310 7.9979 12.6522 5.0171 2.2194 42.0874 38.2647 36.0075 3.4040 21.1164 0.0434 0.2701 38.7178 42.0653 42.5924 28.7326 77.1079 80.4572 19.2564 9.4448 1.6401 3.1898 7.5973 124.9929 56.1588 2.5913 0.2107 1.3319 26.7481 73.5899 32.2053 130.8927 33.9896 32.4062 62.5231 41.4585 3.9789 1.5739 4.2335 0.9360 68.5139 11.5209 28.3542 27.7287 13.3229 17.4398 5.4968 3.2165 14.7307 39.6558 1.8478 3.9017 0.2585 8.2079 7.4124 5.6219 40.9350 106.2369 64.3686 170.3692 56.4909 13.9746 51.5232 2.7999 109.0230 4.4540 240.8111 51.0869 31.6240 13.7172 41.9638 4.5585 16.3459 9.6191 13.7337 14.7007 48.0639 33.2772 41.8370 391.2680 89.6034 28.0755 17.3351 93.5762 31.7568 119.7548 105.0913 88.1692 16.5368 10.6153 13.1889 47.3659 13.1393 9.4550 15.7375 14.6846 26.4479 11.1834 2.3816 4.9274 4.6771 21.9051 3.1171 8.7245 10.1983 15.3563 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.04 -0.02 0.00 -0.01 -0.08 -0.13 -0.07 -0.02 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