Gaussian 09 GINC-KIMIK2031 CBGUSER 000196324 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 355.15376099999986 0 1 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29736.inp" -scrdir="/scratch/" chk=000196324.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196324 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 32 31 16 16 16 16 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 21 23 23 23 21 23 6 8 9 11 16 17 14 30 15 31 18 20 34 35 22 17 19 20 20 22 33 15 16 24 17 25 18 26 27 28 29 21 32 22 36 37 38 1.7377 1.8047 1.6316 1.6405 1.6554 1.4611 1.4608 1.4203 1.4103 1.0002 1.4288 0.9865 1.4533 1.2183 1.0093 0.9871 1.2076 1.5128 1.4009 1.4413 1.4036 1.4533 1.0321 1.5575 1.5513 1.1127 1.5534 1.1097 1.5316 1.119 1.1186 1.1069 1.1114 1.3592 1.1161 1.4523 1.0941 1.1018 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 6 6 6 8 8 9 16 14 15 2 2 2 17 17 19 20 20 22 4 4 4 15 15 16 5 5 5 14 14 17 3 3 3 14 14 18 3 3 3 12 12 15 6 6 6 16 16 28 12 12 21 7 7 12 1 1 19 10 10 13 1 1 1 36 36 37 1 2 2 2 2 2 2 3 4 5 6 8 9 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 9 11 9 11 11 17 30 31 18 34 35 19 20 20 22 33 33 15 16 24 16 24 24 14 17 25 17 25 25 14 18 26 18 26 26 12 15 27 15 27 27 16 28 29 28 29 29 21 32 32 12 13 13 19 22 22 13 21 21 36 37 38 37 38 38 103.6596 100.9175 102.8578 116.4557 98.5101 120.0353 115.0945 112.0436 110.7925 110.1416 117.0912 119.1089 118.0443 119.4006 119.2598 121.0905 125.1708 116.8502 117.9788 111.9077 110.672 103.4537 105.4652 112.4002 113.1174 106.5507 105.3462 110.9299 105.5244 113.3297 114.5087 107.1193 109.6798 102.9221 113.3019 112.6871 110.5275 106.8325 107.6711 105.9126 113.1573 109.3722 113.4109 104.5973 113.3112 104.6139 112.4563 111.5731 109.9496 120.7775 116.063 123.1508 120.9423 122.9459 116.1077 120.0103 116.5033 123.3421 116.8325 129.8616 113.2842 112.537 110.7748 107.9569 108.7733 108.8068 107.866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 8 9 11 6 9 11 6 8 11 17 17 17 16 16 16 30 30 30 31 31 31 2 2 2 19 19 19 20 20 20 17 17 20 20 17 17 19 19 22 22 33 33 20 20 33 33 4 4 4 16 16 16 24 24 24 4 4 4 15 15 15 24 24 24 5 5 5 14 14 14 25 25 25 3 3 3 14 14 14 26 26 26 12 12 32 32 1 1 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 23 23 23 6 6 6 8 8 8 9 9 9 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 19 22 36 37 38 18 18 18 34 34 34 35 35 35 14 18 26 12 15 27 15 16 24 14 17 25 16 28 29 3 15 27 3 15 27 21 32 21 32 7 13 7 13 7 12 7 12 10 21 10 21 5 17 25 5 17 25 5 17 25 3 18 26 3 18 26 3 18 26 3 12 27 3 12 27 3 12 27 6 28 29 6 28 29 6 28 29 1 22 1 22 10 13 10 13 -119.2664 64.9545 64.0459 -57.9655 -175.862 43.6087 -57.8474 175.3194 -177.7969 -72.8444 52.7373 -114.9105 141.758 12.7867 -13.0866 110.2635 -132.0817 -106.0628 15.78 137.4107 -34.4705 82.8471 -155.7041 -126.7363 121.4804 -2.9579 -135.1833 -12.3617 107.3935 -16.1146 -134.4306 98.0908 169.5545 51.2386 -76.2401 -177.3009 3.737 -3.0767 177.9612 -6.7564 173.9533 179.0114 -0.2789 -178.3269 0.9478 1.8683 -178.857 -177.0031 1.4704 2.7997 -178.7268 12.7778 124.4376 -109.4993 -107.6235 4.0363 130.0994 128.6899 -119.6503 6.4128 -116.3926 122.5209 -3.9115 4.8163 -116.2702 117.2974 128.0476 6.961 -119.4713 100.6778 -141.4946 -16.162 -11.8304 105.9972 -128.6703 -137.1658 -19.3381 105.9944 86.0828 -37.2923 -161.3771 -154.2848 82.34 -41.7448 -26.7173 -150.0924 85.8227 -169.5406 5.9373 9.3458 -175.1763 -11.1212 170.6535 173.2542 -4.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 15576 NPrTT= 78341 LenC2= 13245 LenP2D= 40721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.32D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00312 0.00317 0.00345 0.00460 0.00797 0.00974 0.01014 0.01227 0.01259 0.01354 0.01430 0.01483 0.01854 0.01911 0.02237 0.02381 0.02777 0.03021 0.03768 0.04174 0.04450 0.04489 0.04720 0.05194 0.05521 0.05723 0.05962 0.06224 0.06585 0.06762 0.07281 0.07786 0.08503 0.10045 0.10435 0.10470 0.11124 0.11295 0.12441 0.13085 0.13513 0.14468 0.14931 0.15837 0.15921 0.15958 0.16012 0.16157 0.16303 0.16880 0.17580 0.18013 0.19465 0.19841 0.19959 0.20596 0.21733 0.22128 0.23026 0.24038 0.24377 0.24924 0.25144 0.25367 0.25559 0.25701 0.27653 0.28312 0.29092 0.30721 0.31446 0.31794 0.31876 0.32324 0.32444 0.32635 0.32971 0.33066 0.33492 0.33756 0.34012 0.34417 0.34612 0.35711 0.37053 0.37755 0.38232 0.40123 0.40344 0.41052 0.42511 0.43632 0.43967 0.44030 0.45129 0.46447 0.46949 0.49963 0.50377 0.52105 0.54439 0.57705 0.75960 0.91847 0.98194 1.04334 2.82873 RFO step: Lambda=-2.44819179D-07. 1 2 3 0.00119785 0.00000183 0.00000000 0.00000159 0.00000014 0.00000014 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 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 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 3.45376 3.57955 3.23461 3.21064 3.28221 2.98212 2.83664 2.73313 2.74986 1.88862 2.73760 1.89930 2.80668 2.40719 1.89322 1.87355 2.38273 2.84642 2.62322 2.65635 2.63007 2.72045 1.93879 2.93487 2.91976 2.09438 2.94732 2.09693 2.89550 2.08309 2.09196 2.08945 2.08888 2.60537 2.07059 2.77291 2.07761 2.07667 2.08016 1.76452 1.72989 1.84869 1.98347 1.72785 2.11274 2.01810 1.91970 1.84983 1.86708 2.13476 2.14393 1.98829 2.12199 2.02826 2.13290 2.23091 2.02629 2.02471 1.91157 1.89121 1.93061 1.81663 1.94434 1.96548 1.89302 1.97106 1.95172 1.79170 1.93461 1.91550 1.84497 1.93112 1.85734 1.99639 1.91505 1.91308 1.89276 1.87567 1.93220 1.96409 1.87483 1.92467 1.88750 1.93659 1.85259 1.95851 1.91394 1.91157 2.13185 2.01534 2.13582 2.13422 2.15139 1.99755 2.09077 2.08971 2.10038 2.09119 2.22470 1.96728 1.92052 1.88052 1.85052 1.95028 1.93126 1.92744 -2.06410 1.15045 1.10853 -1.02172 -3.08558 0.94583 -0.83705 -3.07138 -2.99876 -1.11623 1.10623 -1.76253 2.73626 0.45105 -0.17650 1.99386 -2.21223 -2.30756 -0.17995 1.92293 0.55933 2.53047 -1.59033 2.81554 0.84185 -1.32901 -2.25968 -0.10463 1.97079 0.13476 -1.93781 2.22375 -3.01685 1.19376 -0.92786 3.13282 0.01100 0.00185 -3.11997 -0.07615 3.07279 3.05535 -0.07888 -3.05075 0.08341 0.03399 -3.11504 3.13789 -0.00950 0.05311 -3.09429 -0.62050 1.46929 -2.76950 -2.63968 -0.54989 1.49451 1.52101 -2.67238 -0.62799 -1.57556 2.57867 0.42070 0.45788 -1.67108 2.45414 2.56627 0.43732 -1.72065 2.49222 -1.70842 0.38459 0.45752 2.54007 -1.65010 -1.60044 0.48211 2.57512 1.26506 -0.87668 -3.00522 -2.93700 1.20444 -0.92410 -0.77798 -2.91972 1.23492 -2.98824 0.07995 0.13221 -3.08279 -0.15333 2.99460 3.06162 -0.07363 0.00002 0.00000 0.00002 -0.00012 0.00003 0.00005 -0.00003 -0.00001 -0.00010 -0.00008 -0.00009 -0.00013 -0.00006 -0.00003 0.00004 -0.00001 0.00007 -0.00002 -0.00003 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00005 -0.00005 0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00009 0.00001 -0.00010 0.00009 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00002 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00012 0.00011 0.00011 0.00006 -0.00012 -0.00024 -0.00034 -0.00033 -0.00020 -0.00019 -0.00017 0.00003 0.00009 0.00007 0.00000 0.00003 0.00014 -0.00009 -0.00011 0.00004 0.00001 0.00000 -0.00013 0.00003 0.00006 -0.00006 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00012 0.00024 -0.00018 -0.00044 0.00023 0.00005 0.00023 0.00031 0.00000 -0.00008 -0.00016 0.00009 -0.00005 0.00001 0.00004 0.00001 0.00002 -0.00004 0.00024 -0.00021 0.00018 0.00011 -0.00017 -0.00015 0.00003 0.00014 -0.00005 0.00005 -0.00004 -0.00012 -0.00006 -0.00006 0.00004 0.00004 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-0.00068 -0.00061 0.00103 0.00114 0.00111 0.00175 0.00179 0.00192 0.00080 0.00074 0.00061 -0.00023 -0.00011 -0.00018 0.00020 0.00025 0.00016 0.00009 0.00002 0.00006 0.00047 0.00033 0.00046 0.00024 0.00027 0.00027 -0.00060 -0.00055 -0.00065 -0.00055 -0.00050 -0.00060 -0.00033 -0.00025 -0.00038 -0.00030 0.00032 0.00046 0.00037 0.00051 -0.00034 -0.00048 0.00001 -0.00013 0.00039 0.00027 0.00003 -0.00008 -0.00004 -0.00004 -0.00007 0.00002 0.00001 -0.00002 -0.00008 -0.00009 -0.00012 0.00008 -0.00001 0.00016 0.00009 -0.00001 0.00016 0.00015 0.00006 0.00022 -0.00006 -0.00005 0.00008 -0.00016 -0.00015 -0.00002 -0.00014 -0.00012 0.00001 0.00008 -0.00001 0.00004 0.00019 0.00010 0.00015 0.00004 -0.00006 0.00000 0.00012 0.00014 0.00004 0.00006 -0.00019 -0.00006 -0.00020 -0.00008 -0.00006 0.00001 0.00011 -0.00012 0.00012 -0.00009 -0.00014 -0.00021 -0.00039 -0.00027 -0.00027 -0.00025 -0.00002 0.00004 0.00010 -0.00002 0.00006 0.00018 -0.00008 -0.00003 0.00006 -0.00005 0.00001 -0.00004 -0.00003 0.00007 -0.00005 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00020 0.00029 -0.00042 -0.00058 0.00035 0.00017 0.00024 0.00030 -0.00003 -0.00002 0.00000 0.00023 -0.00011 0.00008 0.00003 -0.00001 0.00002 -0.00001 0.00029 -0.00025 0.00009 0.00004 -0.00013 -0.00004 0.00008 0.00005 -0.00002 0.00018 -0.00010 -0.00018 -0.00003 -0.00003 0.00012 0.00010 -0.00019 0.00003 0.00002 -0.00013 0.00020 -0.00008 -0.00015 0.00015 0.00011 0.00004 -0.00010 -0.00015 0.00005 0.00006 0.00001 0.00002 -0.00003 0.00011 -0.00008 -0.00003 0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00002 0.00046 0.00039 -0.00053 -0.00052 -0.00051 0.00146 0.00194 0.00179 0.00304 0.00325 0.00321 0.00407 0.00398 0.00387 0.00028 0.00037 0.00046 0.00019 0.00002 0.00024 0.00049 0.00055 0.00039 0.00081 0.00051 0.00073 0.00036 0.00027 0.00030 -0.00086 -0.00066 -0.00070 -0.00079 -0.00058 -0.00062 -0.00035 -0.00038 -0.00044 -0.00047 0.00061 0.00017 0.00069 0.00024 -0.00037 0.00007 -0.00041 0.00004 -0.00027 -0.00019 -0.00023 -0.00016 0.00010 0.00029 0.00013 0.00023 0.00043 0.00027 0.00033 0.00052 0.00036 -0.00072 -0.00072 -0.00069 -0.00048 -0.00048 -0.00045 -0.00063 -0.00063 -0.00060 -0.00006 -0.00018 -0.00032 -0.00029 -0.00041 -0.00055 -0.00019 -0.00031 -0.00045 0.00005 0.00003 0.00001 0.00005 0.00003 0.00002 -0.00009 -0.00011 -0.00013 0.00022 0.00029 0.00025 0.00033 0.00017 0.00009 0.00009 0.00001 3.45370 3.57955 3.23472 3.21052 3.28233 2.98203 2.83650 2.73292 2.74947 1.88836 2.73733 1.89905 2.80666 2.40723 1.89333 1.87353 2.38278 2.84659 2.62315 2.65632 2.63013 2.72040 1.93879 2.93483 2.91973 2.09445 2.94727 2.09693 2.89547 2.08312 2.09196 2.08947 2.08886 2.60535 2.07061 2.77290 2.07761 2.07667 2.08014 1.76445 1.73010 1.84897 1.98305 1.72727 2.11309 2.01827 1.91995 1.85013 1.86705 2.13474 2.14393 1.98852 2.12187 2.02834 2.13293 2.23090 2.02631 2.02470 1.91186 1.89096 1.93070 1.81666 1.94422 1.96543 1.89311 1.97111 1.95170 1.79188 1.93451 1.91531 1.84494 1.93109 1.85746 1.99649 1.91487 1.91311 1.89277 1.87554 1.93240 1.96400 1.87468 1.92482 1.88760 1.93662 1.85249 1.95836 1.91400 1.91163 2.13186 2.01536 2.13579 2.13433 2.15132 1.99752 2.09082 2.08968 2.10036 2.09118 2.22470 1.96729 1.92054 1.88050 1.85047 1.95028 1.93129 1.92746 -2.06363 1.15084 1.10801 -1.02225 -3.08609 0.94729 -0.83512 -3.06960 -2.99572 -1.11298 1.10944 -1.75846 2.74024 0.45492 -0.17621 1.99423 -2.21178 -2.30737 -0.17993 1.92317 0.55982 2.53102 -1.58994 2.81635 0.84236 -1.32827 -2.25932 -0.10436 1.97108 0.13390 -1.93847 2.22305 -3.01764 1.19318 -0.92848 3.13246 0.01062 0.00141 -3.12043 -0.07554 3.07296 3.05604 -0.07864 -3.05112 0.08348 0.03358 -3.11501 3.13762 -0.00970 0.05288 -3.09444 -0.62041 1.46958 -2.76937 -2.63944 -0.54946 1.49478 1.52134 -2.67186 -0.62762 -1.57628 2.57795 0.42001 0.45740 -1.67156 2.45369 2.56564 0.43668 -1.72125 2.49215 -1.70860 0.38427 0.45723 2.53966 -1.65065 -1.60063 0.48180 2.57468 1.26510 -0.87666 -3.00521 -2.93695 1.20447 -0.92408 -0.77807 -2.91984 1.23480 -2.98802 0.08024 0.13246 -3.08246 -0.15317 2.99468 3.06171 -0.07362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000027 0.007753 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.130959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 4 4 5 5 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 21 23 23 23 21 23 6 8 9 11 16 17 14 30 15 31 18 20 34 35 22 17 19 20 20 22 33 15 16 24 17 25 18 26 27 28 29 21 32 22 36 37 38 1.8277 1.8942 1.7117 1.699 1.7369 1.5781 1.5011 1.4463 1.4552 0.9994 1.4487 1.0051 1.4852 1.2738 1.0018 0.9914 1.2609 1.5063 1.3881 1.4057 1.3918 1.4396 1.026 1.5531 1.5451 1.1083 1.5597 1.1096 1.5322 1.1023 1.107 1.1057 1.1054 1.3787 1.0957 1.4674 1.0994 1.0989 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 6 6 6 8 8 9 16 14 15 2 2 2 17 17 19 20 20 22 4 4 4 15 15 16 5 5 5 14 14 17 3 3 3 14 14 18 3 3 3 12 12 15 6 6 6 16 16 28 12 12 21 7 7 12 1 1 19 10 10 13 1 1 1 36 36 37 1 2 2 2 2 2 2 3 4 5 6 8 9 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 9 11 9 11 11 17 30 31 18 34 35 19 20 20 22 33 33 15 16 24 16 24 24 14 17 25 17 25 25 14 18 26 18 26 26 12 15 27 15 27 27 16 28 29 28 29 29 21 32 32 12 13 13 19 22 22 13 21 21 36 37 38 37 38 38 101.0996 99.1157 105.9219 113.6444 98.9985 121.051 115.6285 109.9908 105.9876 106.9758 122.313 122.838 113.9206 121.5808 116.2106 122.206 127.8215 116.098 116.0074 109.5249 108.3582 110.6156 104.085 111.4026 112.6134 108.4622 112.9333 111.8251 102.6567 110.8449 109.7499 105.7092 110.6452 106.4178 114.3846 109.7245 109.6115 108.4469 107.4679 110.7067 112.5339 107.4198 110.2754 108.1456 110.9582 106.1458 112.2145 109.661 109.525 122.1459 115.4707 122.3733 122.2819 123.2657 114.451 119.7923 119.7315 120.343 119.8166 127.4659 112.7166 110.0379 107.746 106.0268 111.7428 110.653 110.4341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 23 23 21 21 21 8 9 11 6 9 11 6 8 11 17 17 17 16 16 16 30 30 30 31 31 31 2 2 2 19 19 19 20 20 20 17 17 20 20 17 17 19 19 22 22 33 33 20 20 33 33 4 4 4 16 16 16 24 24 24 4 4 4 15 15 15 24 24 24 5 5 5 14 14 14 25 25 25 3 3 3 14 14 14 26 26 26 12 12 32 32 1 1 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 23 23 23 6 6 6 8 8 8 9 9 9 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 19 22 36 37 38 18 18 18 34 34 34 35 35 35 14 18 26 12 15 27 15 16 24 14 17 25 16 28 29 3 15 27 3 15 27 21 32 21 32 7 13 7 13 7 12 7 12 10 21 10 21 5 17 25 5 17 25 5 17 25 3 18 26 3 18 26 3 18 26 3 12 27 3 12 27 3 12 27 6 28 29 6 28 29 6 28 29 1 22 1 22 10 13 10 -118.264 65.9161 63.5143 -58.5405 -176.7907 54.1922 -47.9596 -175.9773 -171.8162 -63.9553 63.3825 -100.9854 156.7764 25.843 -10.1125 114.24 -126.7516 -132.2134 -10.3102 110.1755 32.0473 144.985 -91.1191 161.3184 48.2343 -76.1465 -129.4702 -5.9949 112.9179 7.7212 -111.0285 127.4115 -172.8528 68.3975 -53.1625 179.4971 0.6304 0.1057 -178.761 -4.3633 176.0581 175.0588 -4.5197 -174.795 4.7788 1.9474 -178.4788 179.7876 -0.5446 3.0427 -177.2895 -35.5522 84.184 -158.6808 -151.2423 -31.5061 85.6291 87.1476 -153.1162 -35.981 -90.273 147.7468 24.1045 26.2345 -95.7457 140.612 147.0366 25.0564 -98.5859 142.7935 -97.8852 22.0354 26.2142 145.5355 -94.5439 -91.6983 27.623 147.5437 72.4824 -50.2302 -172.1867 -168.2779 69.0094 -52.947 -44.5751 -167.2877 70.7559 -171.2134 4.5806 7.5752 -176.6308 -8.7853 171.5779 175.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74098 1.22745 0.97661 1.00829 1.06897 0.85183 1.80037 1.79299 1.80507 0.21053 0.21120 0.20981 0.72612 0.63894 0.78663 0.62947 0.33848 0.75097 0.74217 1.22744 0.95200 1.02955 1.03051 0.10277 1.83364 1.83090 1.83155 0.16447 0.16519 0.16533 0.60076 0.57593 0.57907 0.19298 0.31282 0.23709 1.13231 0.85940 0.94239 0.89496 0.96930 1.27092 1.20614 0.15561 0.44932 0.37560 1.13227 0.85952 0.94102 0.90163 1.28970 1.02308 1.15592 0.49656 0.27944 0.34830 1.13225 0.85958 0.93628 0.90911 1.11208 1.13819 1.22160 0.34197 0.37367 0.44652 1.13230 0.85943 0.93038 0.95333 1.11565 1.09204 1.25188 0.35827 0.34055 0.47525 1.13240 0.85928 0.96586 0.84232 1.18829 1.13587 1.10186 0.35108 0.27683 0.39189 1.13224 0.85961 0.92233 0.95338 1.12074 1.06757 1.30128 0.46249 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0.64151 0.88229 0.91123 0.89776 0.04109 0.00416 0.27349 1.17449 0.81392 0.79571 0.17058 0.89843 0.83845 0.77970 0.09122 0.07420 0.14301 1.17418 0.81437 0.72240 0.81950 0.95225 0.88354 0.90465 0.22919 0.18445 0.19323 0.51451 0.24221 0.50663 0.20456 0.50258 0.21244 0.50540 0.19721 0.50893 0.22475 0.51078 0.24698 0.46682 0.16117 0.47969 0.13469 0.48217 0.12375 0.47751 0.16360 0.43794 0.15275 0.46466 0.13182 0.50973 0.22579 0.50179 0.19083 0.50711 0.23211 -2.4097 0.0533 0.9509 2.5911 -162.8029 -147.9025 -148.0466 -15.0416 15.8717 5.6610 -9.8856 5.0149 4.8707 -15.0416 15.8717 5.6610 -261.8604 38.6896 -15.9020 -63.4483 20.6335 78.9323 -65.5450 23.0043 -67.3807 -26.1029 -5518.8971 -5174.2844 -549.7032 -90.0394 508.8875 -440.6719 -2.7332 60.3535 -21.4381 -1748.4545 -908.5664 -1003.1567 -111.7352 29.6509 -13.6612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.15376099999986 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789341 0.000000 5.176301 4.010353 0.000000 8.081812 6.315387 3.133962 0.000000 7.289229 7.123548 3.627696 2.635053 0.000000 5.704425 1.711682 3.023636 4.766939 5.976469 0.000000 5.954210 7.560237 4.183314 4.937321 2.753777 6.927435 0.000000 3.198996 1.699000 3.355665 6.184165 6.433879 2.595750 6.315761 0.000000 5.020287 1.736873 5.005412 6.975604 7.495582 2.752765 8.014698 2.612745 0.000000 3.200819 7.531281 6.270996 8.633692 6.971929 7.959507 4.682128 5.859403 7.748196 0.000000 5.683930 1.578072 5.145288 7.418070 8.490302 2.754416 8.886318 2.853556 2.806798 8.607267 0.000000 4.090810 5.306923 2.395684 4.544841 3.394468 4.886102 2.347603 3.991866 5.911040 4.118412 6.589229 0.000000 4.127321 7.124635 4.738680 6.605246 4.752223 7.037619 2.346188 5.572672 7.491530 2.338243 8.374149 2.352132 0.000000 6.944739 5.264531 2.428252 1.455163 2.436324 3.846127 4.512318 5.071742 5.724127 7.699485 6.542497 3.720838 5.835573 0.000000 6.167255 5.684364 2.424572 2.457673 1.448677 4.602399 3.021323 5.024787 6.068931 6.402327 7.077085 2.549888 4.407815 1.553068 0.000000 6.146181 3.894860 1.501087 2.433308 3.666938 2.443585 5.065577 3.823757 4.663479 7.446020 5.072397 3.560158 5.882360 1.545068 2.442785 0.000000 5.294343 5.200732 1.446310 3.073039 2.508387 4.313644 2.766465 4.279696 5.942157 5.622538 6.452751 1.506258 3.722138 2.430229 1.559653 2.414435 0.000000 5.743077 2.802436 2.494567 3.750115 4.705948 1.485231 5.932634 3.102443 3.232671 7.535768 4.139531 4.159724 6.328267 2.586459 3.341982 1.532230 3.454497 0.000000 2.782997 4.440707 2.702990 5.451798 4.646702 4.453740 3.611824 2.907181 5.047049 3.658005 5.662163 1.388150 2.724858 4.459597 3.565185 3.874905 2.527014 4.046495 0.000000 4.688217 6.656463 3.686123 5.243463 3.425401 6.258462 1.273828 5.275289 7.124575 3.652007 7.956471 1.405681 1.391773 4.566602 3.122916 4.757792 2.472867 5.418444 2.445986 0.000000 1.827651 5.157028 4.077402 6.781576 5.693727 5.526070 4.142513 3.488259 5.563396 2.448237 6.286590 2.421653 2.420148 5.755668 4.736618 5.218341 3.804771 5.214460 1.378701 2.870990 0.000000 2.855431 6.599231 5.029281 7.384335 5.824910 6.857164 3.698689 4.946184 6.912828 1.260885 7.752878 2.861690 1.439601 6.457077 5.184429 6.204824 4.367356 6.372513 2.469405 2.542972 1.467362 0.000000 1.894214 6.037701 6.230391 9.252510 8.475804 6.996495 6.762239 4.481485 6.569275 3.337929 6.589294 5.095561 4.743689 8.290517 7.470463 7.418594 6.335600 7.223483 3.907936 5.513406 2.874251 3.416465 0.000000 7.424500 5.477470 3.356902 2.116960 2.941124 4.068654 5.204086 5.483599 5.635709 8.270104 6.800795 4.500410 6.484149 1.108298 2.212824 2.220908 3.386457 2.680918 5.140336 5.280782 6.357111 7.063609 8.922178 0.000000 5.701243 5.510427 2.947961 3.395862 2.127264 4.648196 3.195742 4.794299 5.601972 5.979244 7.011034 2.600194 4.176611 2.206766 1.109647 2.912911 2.198515 3.309408 3.385526 3.100566 4.382240 4.819328 7.180795 2.437612 0.000000 6.924195 4.170830 2.098509 2.451627 4.339800 2.564062 5.853478 4.369639 5.159151 8.325482 5.067761 4.411517 6.760488 2.179905 3.321038 1.102326 3.163529 2.167177 4.708312 5.609313 6.064078 7.084733 8.056481 2.816247 3.945685 0.000000 6.018510 6.069033 2.109395 3.100336 2.564908 5.115844 2.648922 5.151357 6.955171 6.002934 7.194773 2.119594 3.964576 2.972967 2.203323 3.097834 1.107019 4.363337 3.257183 2.674537 4.432623 4.794160 6.811818 4.019368 3.061615 3.568127 0.000000 4.955814 2.829078 2.707273 4.309546 4.633081 2.145519 5.519989 2.719330 2.875161 6.714614 4.361626 3.702354 5.652159 2.948677 3.216750 2.202573 3.365099 1.105691 3.450144 4.890592 4.470415 5.602016 6.581567 2.982704 2.847752 3.095689 4.415384 0.000000 6.696282 3.427445 3.446066 3.863007 5.044554 2.083477 6.643534 4.047264 3.510060 8.468255 4.646849 5.087388 7.211497 2.785773 3.820261 2.170095 4.278074 1.105386 5.071314 6.256883 6.207821 7.316281 8.250353 2.464599 3.743894 2.573117 5.143444 1.805936 0.000000 8.362607 7.093179 3.644431 0.999417 2.005520 5.620974 4.460308 6.791745 7.685844 8.542115 8.262922 4.559509 6.380698 1.979257 2.396216 3.208835 3.172253 4.510697 5.652645 4.994006 6.913852 7.323097 9.502119 2.556412 3.367910 3.383503 3.021723 4.902445 4.651607 0.000000 7.038933 7.516076 3.932378 3.498193 1.005067 6.524535 1.851105 6.617681 7.914062 6.323030 8.884858 3.094111 4.030393 3.281411 1.989735 4.304359 2.582569 5.323079 4.439478 2.750971 5.331812 5.238312 8.099471 3.858979 2.480635 5.017507 2.479878 5.121103 5.792528 2.846599 0.000000 2.952779 3.396073 2.231222 5.231999 4.962099 3.445997 4.451242 1.928411 4.195020 4.599650 4.594799 2.106122 3.817632 4.206686 3.692314 3.286541 2.664482 3.276427 1.095707 3.398566 2.172348 3.482208 4.144511 4.863447 3.584010 4.030059 3.482274 2.806577 4.353538 5.622124 4.959139 0.000000 4.940320 8.141047 5.655524 7.255127 5.169789 8.032252 2.546108 6.588676 8.453519 2.522843 9.397345 3.274713 1.025962 6.569399 5.073351 6.765541 4.526035 7.262632 3.750766 2.060564 3.347855 2.102454 5.398606 7.188185 4.844308 7.639846 4.633697 6.578634 8.103376 6.912188 4.326964 4.843218 0.000000 2.427485 2.395064 4.148582 7.056957 7.051693 3.563507 6.599662 1.001850 2.950129 5.383427 3.295025 4.310280 5.499050 5.909585 5.680400 4.749046 4.890439 4.023780 3.032353 5.455087 3.193713 4.638428 3.710447 6.309084 5.343319 5.344066 5.746368 3.481683 4.935405 7.600190 7.127331 2.294500 6.482279 0.000000 5.872978 2.322955 5.859590 7.646333 8.330958 3.301994 8.977495 3.494949 0.991438 8.679210 2.912947 6.888822 8.478842 6.441548 6.918497 5.385202 6.854278 3.911896 6.033078 8.108120 6.528157 7.878701 7.360829 6.260796 6.461494 5.765798 7.853571 3.702050 3.979048 8.402672 8.802621 5.160172 9.436399 3.783630 0.000000 2.494778 5.855885 5.831084 8.894817 8.326548 6.710038 6.687991 4.340526 6.667760 3.892529 6.280151 4.944358 4.887325 8.057738 7.327441 7.097614 6.042232 7.046540 3.817282 5.476081 3.083831 3.747369 1.099425 8.785182 7.197597 7.616480 6.403212 6.553122 8.115961 9.178858 7.974146 3.937233 5.596841 3.720642 7.462248 0.000000 2.462645 6.958506 6.708462 9.604754 8.550981 7.801173 6.550825 5.336910 7.417698 2.612832 7.613902 5.221144 4.364898 8.672647 7.687398 7.958099 6.584163 7.870965 4.213339 5.353180 3.002380 3.034900 1.098927 9.319194 7.379182 8.653090 6.981421 7.174834 8.896431 9.745526 8.058000 4.696489 4.844049 4.612155 8.245528 1.819753 0.000000 2.439484 6.293363 7.067991 10.131651 9.450626 7.459934 7.820231 4.890680 6.721997 4.193252 6.670124 6.091555 5.777847 9.121269 8.382541 8.168794 7.290154 7.819479 4.834300 6.561697 3.824550 4.404027 1.100772 9.696577 8.039992 8.779689 7.817990 7.170684 8.807665 10.436161 9.115865 4.933978 6.409614 4.003429 7.413108 1.809458 1.806654 0.000000 0.2205741 0.2013730 0.1122808 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= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 78341 LenC2= 13122 LenP2D= 40125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.47D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1913.57677588821 -1913.18779660217 0.388979286032 -1913.97488697373 -0.787090371552 -1914.15110916131 -0.176222187585 -1914.28571520119 -0.134606039874 -1914.29439800518 -0.008682803992 -1914.29692448050 -0.002526475327 -1914.29723306175 -0.000308581248 -1914.29726780982 -0.000034748073 -1914.29714424124 0.000123568580 -1914.29714214468 0.000002096568 -1914.29714528702 -0.000003142342 -1914.29714526883 0.000000018194 -1914.29714537071 -0.000000101887 -1914.29714538036 -0.000000009646 -1914.29714538085 -0.000000000487 -1914.29714538086 -0.000000000009 -1914.29714538082 0.000000000035 -1914.29714538 18 1.908916744881e+03 -9.584043638910e+03 3.225945840927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.48045835e-01 2.09555518e-02 3.74125549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 15 8 8 8 8 8 8 8 8 8 7 7 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 0.039991884 -0.020305818 0.017449685 -0.058158652 0.009036095 0.048354705 0.003451258 -0.002879430 -0.017761566 0.008897462 0.032338875 -0.002451306 -0.015833879 0.021390744 -0.010553630 -0.002018042 0.019557827 -0.007643341 -0.043877765 0.052225707 0.006225568 -0.022415734 -0.023959054 -0.016872557 0.008230165 -0.013958784 0.040723839 -0.024622078 -0.075851363 0.020169377 0.110525438 -0.026110137 -0.079936868 -0.006465060 -0.017218066 0.005595683 0.018402738 0.005398305 -0.008398410 0.007920003 -0.009465114 0.006613564 -0.005588249 -0.010216021 0.003074229 0.006397009 -0.000052699 0.006627141 -0.008786394 -0.009442480 -0.001607763 -0.001739455 0.025131420 0.011631185 -0.000583697 0.025513093 -0.009466134 0.035816437 -0.039779381 -0.007859551 -0.012863810 0.003208224 0.000006395 -0.001165314 0.075549101 -0.011022340 -0.017284260 -0.022431064 -0.015635450 -0.001588133 -0.005861481 -0.006622785 0.007283342 -0.002909645 -0.005422034 -0.002644586 -0.001230511 0.015075642 -0.003064654 0.001394039 0.012320331 0.002025100 0.002646656 -0.000680128 -0.006112715 -0.000117501 -0.002152295 -0.002607562 -0.004977395 0.006009426 0.000539259 0.001362810 -0.003250309 -0.013690900 -0.003183929 0.008647759 0.006065086 -0.000009402 -0.002406387 -0.008374577 0.010800379 0.002837722 -0.001170877 0.001513040 0.000570009 0.001333449 0.003093863 -0.004669735 0.000989506 0.001057696 0.001682245 0.002788258 -0.001258597 0.000798084 0.110525438 0.022756732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1914.36852171455 -1914.36854147453 -0.000019759977 -1914.36854078189 0.000000692638 -1914.36854187835 -0.000001096458 -1914.36854190118 -0.000000022834 -1914.36854193676 -0.000000035583 -1914.36854193958 -0.000000002813 -1914.36854193964 -0.000000000068 -1914.36854193965 -0.000000000005 -1914.36854194 9 1.907170426552e+03 -9.466436703197e+03 3.167714486113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119717 -76.547640 -18.818555 -18.817011 -18.816005 -18.807371 -18.789735 -18.785933 -18.771209 -18.770629 -18.770465 -14.102493 -14.083453 -10.082797 -10.044712 -10.030211 -9.993161 -9.989451 -9.987011 -9.986392 -9.986277 -9.969068 -9.934507 -7.720230 -6.515567 -5.743660 -5.738694 -5.729215 -4.732052 -4.731926 -4.731362 -1.025917 -1.011990 -0.997238 -0.982180 -0.965881 -0.958181 -0.954475 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-0.00848 -0.00025 0.00303 0.01169 -0.00584 -0.00242 0.02265 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 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 0.74104 1.22735 0.97789 1.00764 1.07620 0.87543 1.80193 1.79236 1.80079 0.21046 0.21171 0.21086 0.74271 0.62375 0.72557 0.71053 0.40187 0.68811 0.74225 1.22733 0.95362 1.02828 1.04865 0.19473 1.83030 1.82889 1.82910 0.16503 0.16586 0.16570 0.56510 0.54189 0.54775 0.20886 0.30869 0.23634 1.13239 0.85931 0.94560 0.92694 0.94293 1.21689 1.25044 0.17829 0.41554 0.41329 1.13234 0.85945 0.94442 0.91959 1.11777 1.11992 1.20536 0.33588 0.36314 0.44472 1.13228 0.85954 0.93744 0.91056 0.99215 1.12512 1.34029 0.23578 0.40921 0.52352 1.13242 0.85937 0.93802 0.95466 1.17841 1.01797 1.20861 0.42544 0.32704 0.46779 1.13246 0.85927 0.96247 0.87528 1.21466 1.08345 1.09743 0.39375 0.28084 0.41736 1.13230 0.85960 0.92663 0.95553 1.06393 1.09698 1.29875 0.45852 0.37809 0.58088 1.13239 0.85948 0.93990 0.95075 1.08991 1.29925 1.04127 0.37137 0.57361 0.41162 1.13253 0.85915 0.97555 0.86089 1.23923 1.10499 1.02820 0.37778 0.28171 0.37188 1.13277 0.85898 0.97427 0.99618 1.03537 1.16054 1.10778 0.39800 0.47426 0.43717 1.15920 0.83098 0.82913 0.70164 0.97692 0.98272 1.13204 0.05881 0.09883 0.40851 1.15921 0.83104 0.83250 0.73415 1.00695 0.96611 1.13964 0.24414 0.03325 0.45343 1.17442 0.81405 0.74047 0.57796 0.88014 0.80082 0.87749 0.07116 0.07150 0.13831 1.17442 0.81406 0.74142 0.55480 0.80418 0.83723 0.91487 0.05890 0.12175 0.17332 1.17449 0.81393 0.75198 0.55367 0.84938 0.81551 0.87661 0.02785 0.05055 0.11491 1.17450 0.81399 0.75386 0.56545 0.77308 0.80099 0.94137 0.04878 0.05897 0.13140 1.17443 0.81414 0.74820 0.63314 0.82570 0.89701 0.85982 0.10352 0.12342 0.11455 1.17443 0.81393 0.77201 0.49247 0.98876 0.85115 0.73906 0.19440 -0.09261 0.16429 1.17442 0.81439 0.79271 0.13283 0.84851 0.86742 0.79723 0.15748 0.00633 0.15064 1.17428 0.81410 0.72526 0.65438 0.86888 0.88115 0.86961 0.02267 -0.00049 0.28320 1.17455 0.81401 0.79278 0.22413 0.90681 0.82223 0.75679 0.08855 0.06237 0.15941 1.17429 0.81436 0.72559 0.82371 0.95976 0.87794 0.84984 0.23375 0.19670 0.17053 0.51521 0.25217 0.51354 0.24157 0.50777 0.19519 0.50914 0.20385 0.51113 0.25141 0.51163 0.25121 0.46673 0.15532 0.45360 0.14892 0.48885 0.10337 0.47926 0.15235 0.44284 0.15323 0.46808 0.13527 0.50678 0.22464 0.50241 0.18797 0.50589 0.23468 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 S P O O O O O O O O O N N 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 0.173806 1.411618 -0.281627 -0.442582 -0.465881 -0.509742 -0.316970 -0.751201 -0.669566 -0.231919 -0.575308 -0.178771 -0.400404 -0.146319 -0.194968 -0.028884 -0.062394 -0.293924 -0.097893 0.258045 -0.293035 0.198359 -0.826465 0.232625 0.244897 0.297038 0.287011 0.237466 0.237158 0.377952 0.397478 0.407780 0.368392 0.403935 0.396654 0.268581 0.309623 0.259433 0.00000 -2.36343037e-01 -2.87346221e-01 1.03201745e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6007 -0.7304 2.6231 2.7884 -162.7609 -157.4654 -149.6199 -3.1449 22.4057 10.0897 -6.1455 -0.8500 6.9955 -3.1449 22.4057 10.0897 -217.5202 -3.0879 -11.3491 -13.7410 56.8770 92.5710 -56.9085 27.9030 -30.9315 -7.9975 -5928.5132 -5461.0871 -514.4161 -13.7488 515.1562 -334.8530 110.9925 -4.7795 -65.7419 -2038.7149 -990.8973 -999.1021 -104.1024 106.7004 -15.6952 0 -1914.3685419 8.96E-9 4.275E-5 -4.5690172,-0.6319605,5.2009777,-2.3381477,16.658064,7.5014176 C01 [X(C10H15N2O9P1S1)] -0.236343 -0.2873462 1.0320175 @ 0.000031337 -0.000015440 0.000013335 -0.000206333 -0.000059557 -0.000017200 0.000019688 0.000005045 0.000021917 -0.000059019 -0.000079744 0.000062952 -0.000039106 -0.000117701 -0.000035714 -0.000008904 0.000036212 0.000025184 0.000000396 -0.000031555 0.000000292 0.000181385 0.000047493 -0.000012343 0.000005898 -0.000058340 0.000008425 -0.000028653 -0.000061585 0.000007746 0.000052284 0.000029726 -0.000047334 0.000019283 -0.000024999 -0.000020726 0.000005281 -0.000061483 0.000014820 -0.000011479 0.000085939 -0.000075755 -0.000039162 0.000052065 0.000003595 -0.000032165 -0.000002109 0.000003385 -0.000037037 -0.000001791 0.000027420 0.000052445 -0.000013112 -0.000042900 -0.000022300 0.000005475 -0.000006130 -0.000015340 0.000059931 0.000011535 -0.000000473 0.000028095 -0.000008569 0.000021156 0.000089184 -0.000010905 0.000006261 0.000012805 -0.000010052 -0.000003915 -0.000004698 0.000023485 -0.000003922 -0.000007689 -0.000009015 0.000001955 0.000011854 0.000007933 -0.000006060 0.000000168 0.000009001 -0.000006513 -0.000000318 -0.000001939 0.000003178 0.000004019 -0.000005747 0.000076653 -0.000005366 -0.000004814 0.000112299 0.000057261 0.000041720 0.000008135 -0.000000021 -0.000007608 -0.000001016 0.000000261 0.000004888 -0.000061828 -0.000013346 0.000039751 -0.000006012 0.000032738 0.000001616 -0.000003123 0.000003874 -0.000004238 -0.000001628 -0.000003152 -0.000001076 -0.000003645 -0.000000138 -0.000006936 355.15376099999986 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000196324 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H15N2O9PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.15376099999986 0 1 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20885.inp" -scrdir="/scratch/" chk=000196324-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 000196324 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 32 31 16 16 16 16 16 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000410 0.000083 0.044492 0.015952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.304532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2477.1832574066 276 636 276 96 96 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 38 38 38 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 0 355.15376099999986 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789340 0.000000 5.176301 4.010354 0.000000 8.081813 6.315388 3.133963 0.000000 7.289229 7.123548 3.627695 2.635053 0.000000 5.704425 1.711682 3.023637 4.766940 5.976469 0.000000 5.954210 7.560236 4.183313 4.937321 2.753777 6.927435 0.000000 3.198996 1.698999 3.355666 6.184165 6.433879 2.595750 6.315761 0.000000 5.020287 1.736872 5.005413 6.975605 7.495582 2.752765 8.014699 2.612745 0.000000 3.200820 7.531282 6.270996 8.633693 6.971930 7.959508 4.682128 5.859404 7.748197 0.000000 5.683930 1.578072 5.145288 7.418071 8.490301 2.754416 8.886318 2.853556 2.806798 8.607267 0.000000 4.090811 5.306923 2.395684 4.544841 3.394467 4.886102 2.347603 3.991866 5.911041 4.118413 6.589229 0.000000 4.127321 7.124634 4.738679 6.605246 4.752222 7.037620 2.346187 5.572673 7.491530 2.338244 8.374149 2.352132 0.000000 6.944738 5.264530 2.428251 1.455164 2.436324 3.846126 4.512318 5.071741 5.724127 7.699485 6.542496 3.720838 5.835573 0.000000 6.167255 5.684364 2.424572 2.457673 1.448677 4.602400 3.021323 5.024787 6.068931 6.402328 7.077086 2.549888 4.407814 1.553068 0.000000 6.146180 3.894860 1.501086 2.433308 3.666938 2.443585 5.065577 3.823757 4.663479 7.446020 5.072396 3.560158 5.882360 1.545068 2.442785 0.000000 5.294342 5.200731 1.446310 3.073039 2.508387 4.313643 2.766465 4.279695 5.942157 5.622538 6.452751 1.506258 3.722138 2.430228 1.559653 2.414435 0.000000 5.743076 2.802436 2.494567 3.750116 4.705948 1.485231 5.932634 3.102443 3.232672 7.535769 4.139530 4.159724 6.328267 2.586459 3.341983 1.532230 3.454496 0.000000 2.782997 4.440707 2.702990 5.451798 4.646702 4.453741 3.611823 2.907181 5.047050 3.658006 5.662163 1.388150 2.724857 4.459597 3.565186 3.874905 2.527013 4.046496 0.000000 4.688217 6.656463 3.686122 5.243463 3.425401 6.258462 1.273828 5.275289 7.124576 3.652007 7.956471 1.405681 1.391772 4.566602 3.122917 4.757792 2.472867 5.418444 2.445985 0.000000 1.827651 5.157028 4.077402 6.781577 5.693727 5.526070 4.142513 3.488259 5.563396 2.448237 6.286590 2.421653 2.420148 5.755668 4.736618 5.218341 3.804771 5.214460 1.378701 2.870990 0.000000 2.855431 6.599231 5.029281 7.384336 5.824910 6.857164 3.698689 4.946184 6.912828 1.260886 7.752878 2.861690 1.439601 6.457077 5.184430 6.204823 4.367356 6.372512 2.469405 2.542972 1.467362 0.000000 1.894214 6.037702 6.230392 9.252511 8.475804 6.996496 6.762238 4.481485 6.569276 3.337928 6.589295 5.095561 4.743689 8.290517 7.470463 7.418594 6.335600 7.223483 3.907936 5.513407 2.874251 3.416464 0.000000 7.424499 5.477470 3.356902 2.116959 2.941124 4.068654 5.204086 5.483598 5.635709 8.270104 6.800794 4.500410 6.484149 1.108298 2.212824 2.220908 3.386457 2.680918 5.140336 5.280782 6.357111 7.063609 8.922178 0.000000 5.701243 5.510427 2.947961 3.395862 2.127264 4.648196 3.195742 4.794298 5.601972 5.979245 7.011033 2.600194 4.176611 2.206766 1.109647 2.912910 2.198515 3.309408 3.385526 3.100566 4.382240 4.819328 7.180795 2.437612 0.000000 6.924195 4.170831 2.098510 2.451628 4.339799 2.564062 5.853477 4.369639 5.159152 8.325482 5.067761 4.411517 6.760488 2.179904 3.321038 1.102326 3.163528 2.167177 4.708312 5.609313 6.064078 7.084733 8.056482 2.816247 3.945684 0.000000 6.018510 6.069033 2.109394 3.100336 2.564908 5.115844 2.648922 5.151357 6.955171 6.002935 7.194773 2.119594 3.964576 2.972966 2.203323 3.097833 1.107019 4.363336 3.257183 2.674537 4.432624 4.794160 6.811818 4.019367 3.061614 3.568127 0.000000 4.955814 2.829078 2.707274 4.309547 4.633081 2.145520 5.519989 2.719330 2.875162 6.714614 4.361626 3.702355 5.652159 2.948676 3.216750 2.202573 3.365099 1.105691 3.450145 4.890592 4.470415 5.602016 6.581567 2.982703 2.847751 3.095690 4.415384 0.000000 6.696281 3.427445 3.446066 3.863008 5.044554 2.083476 6.643534 4.047264 3.510060 8.468255 4.646849 5.087388 7.211497 2.785773 3.820262 2.170096 4.278074 1.105386 5.071314 6.256883 6.207821 7.316280 8.250353 2.464599 3.743894 2.573118 5.143444 1.805936 0.000000 8.362606 7.093179 3.644431 0.999416 2.005520 5.620974 4.460308 6.791744 7.685844 8.542115 8.262922 4.559509 6.380698 1.979257 2.396215 3.208835 3.172253 4.510697 5.652645 4.994006 6.913852 7.323097 9.502119 2.556412 3.367910 3.383503 3.021723 4.902445 4.651607 0.000000 7.038933 7.516076 3.932377 3.498193 1.005067 6.524535 1.851104 6.617681 7.914063 6.323030 8.884857 3.094110 4.030393 3.281411 1.989734 4.304359 2.582569 5.323079 4.439478 2.750970 5.331812 5.238312 8.099471 3.858979 2.480635 5.017507 2.479878 5.121103 5.792528 2.846600 0.000000 2.952778 3.396073 2.231222 5.231999 4.962099 3.445998 4.451241 1.928411 4.195021 4.599650 4.594799 2.106122 3.817632 4.206685 3.692314 3.286541 2.664482 3.276427 1.095707 3.398566 2.172348 3.482208 4.144511 4.863447 3.584010 4.030059 3.482274 2.806578 4.353538 5.622124 4.959138 0.000000 4.940321 8.141047 5.655524 7.255127 5.169790 8.032253 2.546108 6.588676 8.453519 2.522844 9.397345 3.274713 1.025962 6.569400 5.073352 6.765541 4.526035 7.262632 3.750766 2.060564 3.347856 2.102455 5.398606 7.188185 4.844309 7.639846 4.633697 6.578634 8.103376 6.912188 4.326964 4.843218 0.000000 2.427485 2.395063 4.148582 7.056957 7.051693 3.563507 6.599662 1.001850 2.950129 5.383427 3.295024 4.310281 5.499051 5.909585 5.680401 4.749046 4.890439 4.023779 3.032354 5.455087 3.193714 4.638428 3.710448 6.309084 5.343319 5.344066 5.746368 3.481684 4.935404 7.600190 7.127331 2.294500 6.482280 0.000000 5.872977 2.322955 5.859590 7.646334 8.330958 3.301994 8.977495 3.494949 0.991438 8.679211 2.912947 6.888823 8.478842 6.441548 6.918497 5.385203 6.854278 3.911896 6.033079 8.108121 6.528157 7.878701 7.360829 6.260796 6.461494 5.765799 7.853571 3.702051 3.979048 8.402673 8.802621 5.160173 9.436399 3.783630 0.000000 2.494778 5.855884 5.831085 8.894818 8.326548 6.710038 6.687992 4.340526 6.667759 3.892529 6.280151 4.944358 4.887326 8.057738 7.327442 7.097613 6.042232 7.046540 3.817282 5.476081 3.083832 3.747369 1.099425 8.785181 7.197597 7.616480 6.403213 6.553122 8.115961 9.178858 7.974146 3.937233 5.596841 3.720642 7.462248 0.000000 2.462646 6.958506 6.708463 9.604754 8.550981 7.801174 6.550825 5.336911 7.417699 2.612832 7.613903 5.221145 4.364899 8.672647 7.687399 7.958099 6.584163 7.870965 4.213339 5.353181 3.002381 3.034900 1.098927 9.319194 7.379183 8.653091 6.981422 7.174835 8.896431 9.745527 8.058000 4.696490 4.844049 4.612156 8.245528 1.819753 0.000000 2.439484 6.293363 7.067991 10.131652 9.450626 7.459934 7.820231 4.890680 6.721996 4.193253 6.670123 6.091555 5.777847 9.121269 8.382541 8.168794 7.290154 7.819479 4.834300 6.561697 3.824550 4.404027 1.100772 9.696576 8.039992 8.779689 7.817990 7.170684 8.807665 10.436161 9.115865 4.933978 6.409615 4.003429 7.413108 1.809458 1.806655 0.000000 C10H15N2O9PS 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 0 355.15376099999986 AuxInfo=1/0/N:23,19,18,16,21,14,15,22,17,20,13,12,4,5,10,7,8,9,11,6,3,2,1/E:(17,18)/CRV:2.3,5.3,8.3,10.3,15.1,16.1,19.1,22.4/rA:38SP4OOOOO1OOO1O1NNCCCCCC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s2;;s2;s2;;s2;;;s4;s5s14;s3s14;s3s12s15;s6s16;s12;s7s12s13;s1s19;s10s13s21;s1;s14;s15;s16;s17;s18;s18;s4;s5;s19;s13;s8;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2205741 0.2013730 0.1122808 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= 15576 NPrTT= 78341 LenC2= 13122 LenP2D= 40125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.47D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1913.62843229278 -1912.88801078390 0.740421508885 -1913.89238523498 -1.004374451081 -1914.06824763205 -0.175862397068 -1914.34539542856 -0.277147796511 -1914.35377419739 -0.008378768838 -1914.36744064592 -0.013666448522 -1914.36819785945 -0.000757213536 -1914.36829591676 -0.000098057304 -1914.36830880661 -0.000012889848 -1914.36840909057 -0.000100283967 -1914.36840778112 0.000001309456 -1914.36840960621 -0.000001825094 -1914.36840979899 -0.000000192780 -1914.36840989457 -0.000000095575 -1914.36840990492 -0.000000010351 -1914.36840990556 -0.000000000648 -1914.36840990561 -0.000000000048 -1914.36840990561 0.000000000000 -1914.36840990567 -0.000000000057 -1914.36840991 20 1.907170979117e+03 -9.466437459477e+03 3.167714813047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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=741270909. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.25D+02 8.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.85D+02 3.17D+00. 114 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 7.61D-01 7.50D-02. 114 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 5.56D-04 1.97D-03. 100 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.36D-07 3.33D-05. 17 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.41D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.45D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.734 11.198 249.443 -2.898 2.901 123.399 385.357 36.170 454.397 -30.992 -2.478 231.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4207.200S 2017-10-31T20:49:13.000+01:00 -88.11972 -76.54764 -18.81854 -18.81702 -18.81599 -18.80735 -18.78973 -18.78593 -18.77121 -18.77063 -18.77047 -14.10248 -14.08345 -10.08280 -10.04471 -10.03020 -9.99316 -9.98947 -9.98700 -9.98638 -9.98627 -9.96907 -9.93450 -7.72023 -6.51557 -5.74366 -5.73869 -5.72921 -4.73205 -4.73193 -4.73136 -1.02591 -1.01199 -0.99723 -0.98218 -0.96588 -0.95818 -0.95447 -0.93727 -0.92631 -0.90506 -0.88084 -0.78214 -0.74662 -0.72943 -0.70896 -0.67028 -0.65762 -0.63208 -0.61299 -0.60186 -0.57534 -0.56542 -0.53952 -0.52480 -0.51870 -0.51462 -0.50159 -0.49574 -0.47341 -0.46857 -0.45801 -0.44757 -0.43374 -0.42694 -0.42190 -0.41886 -0.40789 -0.40446 -0.39758 -0.39018 -0.38519 -0.38089 -0.38030 -0.37054 -0.36415 -0.34963 -0.34449 -0.33575 -0.32875 -0.32033 -0.31519 -0.31429 -0.30386 -0.29845 -0.28591 -0.27703 -0.27618 -0.26820 -0.26341 -0.25503 -0.25394 -0.24633 -0.24074 -0.23549 -0.22088 -0.10088 -0.08206 -0.07358 -0.01969 -0.01073 -0.00740 -0.00100 0.00204 0.02906 0.03780 0.03911 0.04202 0.05287 0.05590 0.07222 0.07644 0.08788 0.09223 0.09461 0.10324 0.10543 0.11289 0.11808 0.12562 0.12658 0.13394 0.13751 0.15046 0.15357 0.16849 0.16995 0.17434 0.18161 0.18811 0.19945 0.20552 0.21080 0.22207 0.22915 0.23907 0.24309 0.25420 0.25602 0.26483 0.26802 0.27595 0.28715 0.29902 0.30331 0.31909 0.32183 0.32841 0.33455 0.34678 0.34994 0.35406 0.35920 0.36845 0.38234 0.38714 0.39100 0.40144 0.41009 0.41723 0.42419 0.43323 0.44094 0.45029 0.46511 0.47052 0.47747 0.48597 0.48726 0.49521 0.50839 0.52018 0.53676 0.56359 0.57473 0.59667 0.60326 0.61696 0.61977 0.63356 0.63590 0.64658 0.65251 0.67027 0.68059 0.71291 0.72524 0.72935 0.74600 0.75586 0.76187 0.76801 0.77094 0.78070 0.79182 0.79390 0.80945 0.81291 0.81812 0.83520 0.84547 0.85391 0.86225 0.87743 0.89142 0.90688 0.91759 0.92808 0.93652 0.93955 0.95389 0.97191 0.97433 0.98718 0.99277 1.00264 1.01773 1.03432 1.04366 1.05706 1.07413 1.08126 1.09020 1.10806 1.11607 1.13642 1.14079 1.16946 1.17896 1.20580 1.23890 1.29775 1.30862 1.33524 1.38113 1.43348 1.48517 1.53566 1.55486 1.63818 1.68710 1.69335 1.73839 1.77465 1.80631 4.57056 4.58010 4.66608 5.10907 5.16829 5.20818 6.10943 7.45151 22.27847 22.36541 22.41363 22.46968 22.51455 22.52669 22.53257 22.58764 22.60873 22.69284 31.42449 31.46012 41.36820 41.40515 41.45787 41.49967 41.50477 41.52535 41.53653 41.53842 41.54975 166.44878 191.70436 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 S P O O O O O O O O O N N 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 0.173899 1.411652 -0.281875 -0.442597 -0.465911 -0.509795 -0.316956 -0.751163 -0.669588 -0.231893 -0.575251 -0.179095 -0.400505 -0.146653 -0.194742 -0.028296 -0.062326 -0.294258 -0.097429 0.258075 -0.293253 0.198452 -0.826423 0.232659 0.244807 0.296933 0.287111 0.237470 0.237244 0.377964 0.397471 0.407670 0.368415 0.403928 0.396650 0.268573 0.309614 0.259422 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 S P O O O O O O O O O N N C C C C C C C C C C 0.173899 1.411652 -0.281875 -0.064632 -0.068440 -0.509795 -0.316956 -0.347235 -0.272938 -0.231893 -0.575251 -0.179095 -0.032090 0.086006 0.050065 0.268636 0.224785 0.180456 0.310240 0.258075 -0.293253 0.198452 0.011186 0.00000 -3.09268934e-01 -1.41523027e-01 1.04293265e+00 2.24734303e+02 1.11984079e+01 2.49443129e+02 -2.89754171e+00 2.90143687e+00 1.23399146e+02 -10.8770 -6.1229 -2.8717 -0.0017 -0.0013 0.0012 22.7384 35.8145 46.4962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6997 35.7660 46.3871 54.6889 65.9749 79.8578 83.3770 98.7708 116.9876 137.2108 149.7501 168.6170 171.6551 179.4440 183.0234 206.1293 233.1677 252.7490 266.2373 282.9330 289.6525 295.7947 310.2689 322.7145 346.3081 357.2920 365.8269 377.3767 395.3681 416.1248 426.9928 435.0958 481.1608 530.8188 537.0732 543.9503 570.4445 605.7871 625.1685 633.2953 638.7890 678.3831 698.3188 705.4245 718.9027 720.8563 725.7397 742.5873 759.4320 782.9387 801.1722 868.0317 890.8593 938.8199 968.1835 976.4664 983.6864 992.3510 996.3546 1003.1158 1006.3227 1022.4334 1024.4413 1038.6136 1063.3987 1067.1264 1091.6178 1097.7021 1108.8688 1172.9645 1190.9755 1220.3711 1228.4193 1254.0418 1257.8393 1269.0127 1309.7190 1320.9963 1325.7156 1335.7587 1338.6169 1353.7085 1361.4782 1365.2167 1378.5129 1391.3152 1402.9945 1444.3878 1449.1414 1467.1060 1585.3818 1619.8749 1644.4257 2973.9786 2990.7021 3003.2982 3019.9506 3020.1123 3067.5667 3084.8845 3115.6142 3147.0419 3156.6589 3319.0289 3356.4122 3438.2852 3516.5395 3591.4645 8.3039 6.5367 6.5735 4.2861 8.6151 6.7213 9.5452 6.5225 6.0004 6.4955 6.2900 3.0023 1.3052 5.2216 8.1182 6.5316 7.6583 3.8073 4.3456 5.8321 6.0949 5.4194 5.6743 6.6725 3.1908 7.1885 2.5809 6.3643 5.6630 5.0673 6.0214 3.8865 2.3041 2.5769 2.0020 1.1524 6.9946 7.2609 5.8486 8.0357 7.5705 3.5590 1.5823 1.8188 6.1118 5.5528 4.9593 7.9293 7.0956 2.4725 4.1672 4.1883 3.5983 2.7074 1.6740 2.1244 1.2349 2.7893 1.5908 1.3754 1.6365 1.7647 4.2222 6.5455 3.8310 4.4754 3.0093 6.1858 4.3963 4.0297 1.5017 1.1693 1.2275 1.2685 1.9033 1.1713 1.2951 1.6040 1.1978 1.5235 1.2277 1.3912 1.4278 1.5611 1.7879 1.5850 2.8099 1.0533 1.0819 1.0560 5.2316 9.6555 5.9916 1.0840 1.0815 1.0622 1.0823 1.0307 1.1017 1.0932 1.0969 1.1046 1.1070 1.0665 1.0690 1.0643 1.0772 1.0662 0.0025 0.0049 0.0083 0.0076 0.0221 0.0253 0.0391 0.0375 0.0484 0.0721 0.0831 0.0503 0.0227 0.0991 0.1602 0.1635 0.2453 0.1433 0.1815 0.2751 0.3013 0.2794 0.3218 0.4094 0.2255 0.5407 0.2035 0.5340 0.5216 0.5170 0.6468 0.4335 0.3143 0.4278 0.3402 0.2009 1.3410 1.5699 1.3468 1.8988 1.8201 0.9650 0.4546 0.5332 1.8611 1.7000 1.5390 2.5762 2.4111 0.8930 1.5760 1.8594 1.6826 1.4060 0.9245 1.1934 0.7040 1.6184 0.9305 0.8154 0.9764 1.0869 2.6107 4.1601 2.5524 3.0027 2.1128 4.3915 3.1849 3.2665 1.2550 1.0261 1.0913 1.1754 1.7742 1.1114 1.3089 1.6492 1.2403 1.6016 1.2962 1.5021 1.5593 1.7142 2.0018 1.8077 3.2588 1.2947 1.3387 1.3392 7.7473 14.9275 9.5460 5.6489 5.6995 5.6448 5.8154 5.5391 6.1082 6.1294 6.2735 6.4456 6.4991 6.9218 7.0955 7.4133 7.8485 8.1029 2.0153 4.6058 0.2594 0.6164 2.3113 1.9519 1.3409 1.1862 1.6412 3.1855 0.9519 0.2006 0.5758 0.5982 5.1343 6.9665 15.7682 21.3663 10.3805 19.5412 35.5994 5.7739 5.3571 1.5574 69.2520 35.1379 80.0903 17.2412 13.4510 16.1482 12.9312 5.1448 48.5313 61.0838 94.6904 63.0441 6.7395 5.0000 5.8079 26.4630 14.3769 90.7351 43.2116 15.8372 101.2481 74.6066 39.1363 327.2008 12.2185 141.9939 36.5883 2.4889 10.2690 51.2552 344.5124 40.6988 90.3282 70.9203 3.2049 22.0057 11.2739 7.7678 51.7308 91.3713 63.4039 57.5513 33.1135 211.7670 53.9773 16.9934 16.6284 70.8149 42.9680 15.2008 107.2719 0.2265 18.4884 39.3619 46.3248 87.4305 28.3604 4.4543 36.7105 7.1088 13.6613 154.5455 185.6759 21.3426 8.6476 20.2714 69.3343 266.6338 680.9798 9.9082 42.6307 45.4617 16.2639 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