Gaussian 09 GINC-KIMIK2019 CBGUSER 000239558 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:8,9,18,17,13,15,12,6,7,11,16,14,10,5,4,3,1,2/E:(1,2)(8,9)(17,18)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:38OOOOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s10;s11;s11;s3s12;s13;s4s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21770.inp" -scrdir="/scratch/" chk=000239558.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 000239558 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 6 10 7 10 14 17 16 18 6 7 8 9 19 20 21 22 23 24 25 26 27 28 11 29 12 13 14 30 15 31 16 16 32 33 34 35 36 37 38 1.443 1.4363 1.443 1.4378 1.3928 1.455 1.3858 1.4547 1.5493 1.5495 1.5315 1.5331 1.1021 1.1045 1.1043 1.1023 1.1025 1.094 1.0937 1.0948 1.0964 1.0965 1.5081 1.1083 1.4002 1.4029 1.3983 1.0936 1.3955 1.0896 1.4129 1.4023 1.089 1.0953 1.0934 1.0949 1.0935 1.0948 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 16 6 6 6 7 7 8 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 1 2 2 11 10 10 12 11 11 14 11 11 15 3 3 12 13 13 16 4 4 14 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 10 17 18 7 8 9 8 9 9 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 11 29 11 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 113.9217 113.8571 113.1328 114.8128 107.4098 109.7095 109.5462 109.7957 109.4584 110.8533 110.6037 109.0222 101.914 112.4511 112.5531 109.7592 110.7681 101.9436 108.8844 112.5634 112.4185 109.726 109.7096 112.0564 112.1246 107.3844 107.5723 107.7789 112.4473 111.2762 111.2528 107.4433 107.4145 106.7234 109.2286 105.8216 109.9233 106.8005 109.49 115.3748 120.0452 119.3635 120.5913 119.28 120.4313 120.2874 120.2682 120.2308 119.4946 117.2869 122.3344 120.2445 119.5775 121.2696 119.1529 123.8896 115.9159 120.0203 110.4089 109.4296 102.2299 111.3555 111.7546 111.2922 108.7963 102.154 111.133 111.4748 111.1516 111.7707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 10 10 10 7 7 7 17 17 14 14 14 18 18 16 16 16 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 2 2 29 29 10 10 13 13 10 10 12 12 11 11 30 30 11 11 31 31 3 3 12 12 13 13 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 10 10 10 7 7 7 10 10 10 14 14 17 17 17 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 2 11 29 5 21 22 1 11 29 12 16 33 34 35 14 15 36 37 38 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 30 14 30 15 31 15 31 3 16 3 16 16 32 16 32 4 15 4 15 4 14 4 14 57.7821 -66.3546 177.6558 -58.6077 -173.2538 61.5429 -57.4743 -177.4523 66.6367 58.3897 172.4023 -62.0266 111.9282 -72.2771 57.3056 -65.5995 176.3369 -58.0869 126.7226 -70.7207 171.3174 51.9768 -52.3895 69.7586 -165.6521 66.9081 -170.9437 -46.3544 -171.1919 -49.0438 75.5456 52.3247 165.731 -69.7417 -66.9177 46.4885 171.0159 171.1836 -75.4102 49.1172 -58.0258 61.1561 -177.4869 59.7963 178.9782 -59.6648 -179.1412 -59.9593 61.3977 58.8572 179.4502 -61.6822 -58.6697 61.9233 -179.2091 -179.9312 -59.3381 59.5294 86.6187 -93.4169 -29.6849 150.2794 -151.6184 28.3459 -179.9681 0.4536 0.068 -179.5102 179.1299 0.055 -0.9059 -179.9808 177.0034 1.1163 -3.4177 -179.3048 0.5429 -179.3841 179.6246 -0.3024 7.8445 -177.1521 -176.4819 -1.4785 176.0277 0.6383 -4.0437 -179.4331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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= 11026 NPrTT= 55716 LenC2= 9714 LenP2D= 31272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00349 0.00550 0.00591 0.00668 0.00951 0.01126 0.01261 0.01510 0.01705 0.01992 0.01995 0.02013 0.02077 0.02100 0.02103 0.02112 0.02120 0.03447 0.03738 0.04342 0.04432 0.05095 0.05405 0.05512 0.05547 0.05566 0.05574 0.05823 0.06640 0.06797 0.07749 0.09163 0.10047 0.10071 0.10209 0.10544 0.10675 0.11598 0.11651 0.12130 0.12941 0.15057 0.15629 0.15734 0.15883 0.15976 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16012 0.16057 0.16142 0.17120 0.19246 0.20423 0.21296 0.22399 0.23767 0.24322 0.24895 0.25024 0.25158 0.26936 0.27178 0.29195 0.29248 0.31107 0.32624 0.33131 0.33199 0.33226 0.33421 0.33447 0.33653 0.34074 0.34116 0.34130 0.34225 0.34257 0.34268 0.34305 0.34308 0.34376 0.34409 0.34415 0.34616 0.34868 0.34931 0.36892 0.37171 0.37725 0.38324 0.39172 0.40474 0.41774 0.43162 0.44473 0.45167 0.45719 0.46068 0.47028 0.50600 RFO step: Lambda=-2.22918638D-07. 1 2 0.00099503 0.00000095 0.00000069 0.00000020 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 A68 A69 A70 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 2.79539 2.78726 2.79212 2.76080 2.67810 2.79991 2.67276 2.80201 2.93443 2.93365 2.92267 2.92231 2.10643 2.08393 2.08385 2.10558 2.08389 2.09028 2.09039 2.09234 2.09029 2.09012 2.85114 2.11410 2.67095 2.67272 2.66050 2.06565 2.66644 2.07126 2.69555 2.66670 2.06819 2.08870 2.09094 2.08016 2.09081 2.07996 2.08726 1.92265 1.92842 1.99435 2.00131 1.85851 1.92549 1.90867 1.92841 1.90619 1.93490 1.94691 1.90982 1.83485 1.91746 1.94758 1.90523 1.95275 1.83603 1.90431 1.94581 1.91785 1.90490 1.93022 1.93224 1.93385 1.88943 1.89255 1.88407 1.95166 1.93422 1.93203 1.88318 1.88345 1.87659 1.93510 1.88925 1.87850 1.90801 1.89546 1.95779 2.10323 2.09222 2.08756 2.10095 2.10140 2.08056 2.09878 2.09400 2.09018 2.06514 2.12363 2.09376 2.09944 2.12134 2.06235 2.13429 2.06345 2.08451 1.93775 1.92046 1.84041 1.91644 1.92955 1.91807 1.91821 1.83916 1.93715 1.91901 1.91638 1.93274 1.03114 -1.09426 -3.13842 -1.05780 3.13266 1.01297 -1.02421 -3.13969 1.10175 1.05251 3.13400 -1.00798 2.03089 -1.14963 1.02157 -1.10371 3.11189 -1.09974 2.08871 -1.12226 3.09409 1.00102 -0.95970 1.16128 -3.00629 1.13340 -3.02882 -0.91320 -3.01729 -0.89632 1.21930 0.95447 3.00519 -1.16369 -1.13674 0.91399 3.02829 3.01370 -1.21876 0.89554 -1.00402 1.09016 -3.10317 1.04638 3.14057 -1.05277 -3.12100 -1.02681 1.06304 1.01684 3.11872 -1.08388 -1.01065 1.09123 -3.11137 -3.13949 -1.03762 1.04297 1.55294 -1.56871 -0.55670 2.60484 -2.66024 0.50129 -3.10887 0.05819 0.01283 -3.10329 3.08739 -0.03105 -0.03444 3.13030 3.13500 0.03165 -0.03176 -3.13511 0.01124 -3.11845 3.12973 0.00005 0.03240 3.12659 3.13443 -0.05456 3.12927 0.03316 -0.02383 -3.11995 -0.00009 -0.00009 -0.00007 -0.00005 -0.00014 -0.00007 0.00005 -0.00009 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00004 -0.00005 0.00005 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00007 -0.00017 -0.00028 -0.00010 0.00018 -0.00002 0.00004 0.00001 0.00005 -0.00003 0.00006 0.00000 -0.00001 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 0.00018 0.00008 -0.00004 0.00005 0.00014 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00004 0.00003 0.00009 0.00000 0.00008 0.00001 0.00005 0.00003 0.00007 0.00029 -0.00011 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00008 0.00004 0.00013 -0.00012 -0.00013 0.00001 0.00003 0.00014 0.00002 -0.00007 -0.00009 -0.00002 0.00007 -0.00001 0.00001 -0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00027 -0.00002 -0.00003 -0.00004 0.00007 -0.00024 0.00001 -0.00002 0.00001 0.00009 0.00001 -0.00010 -0.00008 0.00005 0.00003 -0.00003 0.00016 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0.00005 0.00003 0.00003 0.00002 0.00027 -0.00024 -0.00002 -0.00003 -0.00004 0.00026 -0.00003 0.00007 -0.00018 -0.00006 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00032 0.00007 0.00000 -0.00007 0.00012 -0.00044 -0.00004 -0.00006 0.00010 0.00011 0.00010 -0.00020 -0.00013 0.00008 0.00005 0.00000 0.00028 -0.00030 -0.00003 0.00010 -0.00007 -0.00041 0.00018 0.00026 0.00010 0.00002 0.00000 -0.00009 0.00003 -0.00005 0.00021 0.00004 -0.00010 0.00001 -0.00005 -0.00010 -0.00015 0.00013 0.00001 0.00020 0.00005 0.00054 0.00018 -0.00004 -0.00009 -0.00019 0.00005 -0.00046 0.00088 0.00041 -0.00162 -0.00158 -0.00153 -0.00198 -0.00272 -0.00036 -0.00050 -0.00036 -0.00006 -0.00019 -0.00040 -0.00011 -0.00023 -0.00045 -0.00008 -0.00021 -0.00042 -0.00001 0.00033 0.00018 0.00003 0.00038 0.00022 -0.00003 0.00031 0.00016 -0.00025 -0.00026 -0.00029 -0.00032 -0.00034 -0.00037 -0.00025 -0.00026 -0.00030 -0.00025 -0.00024 -0.00023 -0.00020 -0.00019 -0.00018 -0.00024 -0.00024 -0.00022 0.00043 0.00049 0.00004 0.00010 0.00022 0.00028 0.00000 -0.00005 -0.00006 -0.00011 0.00000 0.00018 0.00006 0.00025 -0.00063 -0.00018 -0.00058 -0.00013 0.00018 0.00002 -0.00001 -0.00017 0.00014 0.00089 -0.00033 0.00041 0.00029 -0.00041 0.00045 -0.00025 2.79507 2.78702 2.79190 2.76051 2.67759 2.79971 2.67304 2.80179 2.93463 2.93376 2.92270 2.92218 2.10652 2.08394 2.08386 2.10565 2.08390 2.09034 2.09046 2.09239 2.09033 2.09017 2.85132 2.11424 2.67081 2.67283 2.66066 2.06569 2.66641 2.07126 2.69556 2.66667 2.06824 2.08874 2.09105 2.08015 2.09091 2.07995 2.08739 1.92262 1.92848 1.99498 2.00082 1.85845 1.92549 1.90867 1.92840 1.90624 1.93492 1.94694 1.90983 1.83512 1.91722 1.94756 1.90520 1.95270 1.83630 1.90428 1.94588 1.91767 1.90484 1.93028 1.93219 1.93384 1.88941 1.89256 1.88408 1.95161 1.93424 1.93204 1.88320 1.88346 1.87658 1.93543 1.88932 1.87850 1.90793 1.89558 1.95735 2.10318 2.09216 2.08767 2.10105 2.10150 2.08036 2.09865 2.09408 2.09022 2.06514 2.12391 2.09346 2.09941 2.12144 2.06228 2.13388 2.06362 2.08477 1.93785 1.92048 1.84041 1.91635 1.92958 1.91802 1.91842 1.83920 1.93705 1.91902 1.91633 1.93264 1.03099 -1.09413 -3.13841 -1.05760 3.13271 1.01351 -1.02403 -3.13973 1.10165 1.05231 3.13405 -1.00844 2.03177 -1.14922 1.01995 -1.10529 3.11036 -1.10172 2.08598 -1.12262 3.09359 1.00067 -0.95976 1.16108 -3.00669 1.13329 -3.02905 -0.91364 -3.01737 -0.89653 1.21888 0.95446 3.00552 -1.16351 -1.13671 0.91436 3.02851 3.01367 -1.21845 0.89570 -1.00427 1.08990 -3.10346 1.04606 3.14023 -1.05314 -3.12125 -1.02708 1.06274 1.01659 3.11848 -1.08411 -1.01085 1.09104 -3.11155 -3.13974 -1.03785 1.04275 1.55337 -1.56822 -0.55666 2.60494 -2.66002 0.50157 -3.10887 0.05814 0.01277 -3.10340 3.08739 -0.03087 -0.03438 3.13055 3.13437 0.03147 -0.03234 -3.13524 0.01141 -3.11843 3.12973 -0.00012 0.03254 3.12748 3.13410 -0.05414 3.12957 0.03275 -0.02338 -3.12020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000023 0.005682 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.325209e-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 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 6 10 7 10 14 17 16 18 6 7 8 9 19 20 21 22 23 24 25 26 27 28 11 29 12 13 14 30 15 31 16 16 32 33 34 35 36 37 38 1.4793 1.475 1.4775 1.461 1.4172 1.4817 1.4144 1.4828 1.5528 1.5524 1.5466 1.5464 1.1147 1.1028 1.1027 1.1142 1.1027 1.1061 1.1062 1.1072 1.1061 1.106 1.5088 1.1187 1.4134 1.4143 1.4079 1.0931 1.411 1.0961 1.4264 1.4112 1.0944 1.1053 1.1065 1.1008 1.1064 1.1007 1.1045 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 14 16 6 6 6 7 7 8 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 1 2 2 11 10 10 12 11 11 14 11 11 15 3 3 12 13 13 16 4 4 14 3 3 3 33 33 34 4 4 4 36 36 37 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 10 17 18 7 8 9 8 9 9 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 11 29 11 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 33 34 35 34 35 35 36 37 38 37 38 38 110.1596 110.4905 114.2679 114.6664 106.4849 110.3226 109.3589 110.4896 109.2167 110.8613 111.5498 109.4245 105.1291 109.8625 111.5884 109.1615 111.8842 105.197 109.1088 111.4869 109.8849 109.1427 110.5933 110.7094 110.8014 108.2561 108.4351 107.9494 111.8218 110.8227 110.6972 107.8983 107.9138 107.5205 110.8733 108.246 107.63 109.3207 108.6016 112.1734 120.5062 119.8756 119.6084 120.3754 120.4014 119.2074 120.2511 119.9773 119.7583 118.3237 121.6753 119.9634 120.2889 121.5438 118.1639 122.2857 118.2269 119.4336 111.0251 110.0344 105.4477 109.8039 110.5553 109.8972 109.9055 105.376 110.9905 109.9509 109.8006 110.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 10 10 10 7 7 7 17 17 14 14 14 18 18 16 16 16 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 2 2 29 29 10 10 13 13 10 10 12 12 11 11 30 30 11 11 31 31 3 3 12 12 13 13 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 10 10 10 7 7 7 10 10 10 14 14 17 17 17 16 16 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 19 20 2 11 29 5 21 22 1 11 29 12 16 33 34 35 14 15 36 37 38 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 14 30 14 30 15 31 15 31 3 16 3 16 16 32 16 32 4 15 4 15 4 14 4 59.08 -62.6965 -179.818 -60.6074 179.4882 58.0389 -58.6831 -179.8912 63.1255 60.3042 179.5647 -57.7531 116.3617 -65.8689 58.5315 -63.2381 178.2983 -63.0104 119.674 -64.301 177.2782 57.3544 -54.9867 66.5362 -172.2477 64.9388 -173.5383 -52.3223 -172.878 -51.3551 69.861 54.6871 172.1849 -66.6746 -65.1302 52.3675 173.5081 172.6722 -69.83 51.3106 -57.5261 62.4618 -177.7986 59.9533 179.9412 -60.3192 -178.82 -58.8321 60.9075 58.2606 178.6893 -62.1018 -57.906 62.5227 -178.2684 -179.8798 -59.4511 59.7578 88.9769 -89.8806 -31.8963 149.2462 -152.4206 28.7219 -178.1253 3.334 0.7351 -177.8055 176.8946 -1.7791 -1.9732 179.3531 179.6224 1.8136 -1.8196 -179.6285 0.6438 -178.674 179.3204 0.0026 1.8563 179.1406 179.5898 -3.1259 179.2941 1.8998 -1.3654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 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8.021519 7.287462 7.753524 9.549378 5.934059 4.681819 3.479270 5.044705 2.435108 4.399746 3.107896 0.000000 6.839735 7.179987 3.092022 1.482759 8.952755 8.315515 8.603030 8.744313 10.478374 6.525905 5.067655 4.400511 4.706350 3.099594 3.509077 2.439148 3.508608 0.000000 2.127774 3.283769 7.506919 8.159686 2.197725 1.114675 2.774710 3.509800 2.700245 2.692276 4.064704 5.126914 4.645165 6.400640 6.018300 6.779981 8.585729 8.810625 0.000000 2.062963 3.846686 7.369343 8.287771 2.210775 1.102771 3.471038 2.750566 2.873456 3.343010 4.479650 5.225175 5.218520 6.443108 6.429134 6.962266 8.638177 8.643563 1.807083 0.000000 3.841899 2.062350 6.682737 8.406396 2.209097 3.470272 1.102724 2.752263 2.868756 3.332750 4.483974 4.724949 5.710584 6.078833 6.881486 7.050749 7.412702 9.122310 3.816198 4.352905 0.000000 3.286868 2.121896 7.114960 8.233563 2.197314 2.775982 1.114222 3.511116 2.696829 2.686734 4.069505 4.830532 4.980380 6.186245 6.311486 6.836149 7.874496 9.095749 2.596837 3.817467 1.806465 0.000000 2.687543 2.720499 5.561837 7.455682 2.192675 2.773360 2.795887 1.102746 3.508931 3.212175 3.974402 3.878483 5.275151 5.115393 6.238808 6.176550 6.753162 7.706800 3.822487 3.031421 3.065590 3.839647 0.000000 3.468195 4.047222 7.286246 9.028405 2.196692 2.816683 3.514353 1.106128 2.793474 4.381469 5.406803 5.551561 6.570663 6.791163 7.641952 7.740445 8.523100 9.216555 3.799723 2.572325 3.785856 4.363853 1.789916 0.000000 4.025352 3.450375 6.976147 9.041460 2.197907 3.513319 2.803460 1.106189 2.811614 4.357516 5.381837 5.333828 6.711163 6.619953 7.773861 7.742336 8.002436 9.371884 4.365445 3.793039 2.555242 3.790994 1.791984 1.789229 0.000000 4.122463 4.116757 8.991570 10.134425 2.211399 2.780817 2.774904 3.522794 1.107219 4.382082 5.889846 6.692722 6.732399 8.083815 8.118396 8.721195 9.955332 10.815462 2.484309 3.251783 3.242864 2.476709 4.374134 3.817953 3.830882 0.000000 4.685602 4.201641 8.862254 10.484526 2.197968 3.502534 2.797260 2.800121 1.106133 4.928538 6.344924 6.800625 7.449087 8.201527 8.749682 9.089108 9.804668 11.054590 3.731739 3.879744 2.696768 3.046433 3.817942 3.140913 2.610832 1.789483 0.000000 4.198698 4.685649 9.082296 10.444201 2.196306 2.794816 3.499382 2.800628 1.106042 4.928501 6.341349 6.947736 7.296735 8.313624 8.605000 9.059399 10.207015 10.894866 3.043713 2.696880 3.876390 3.726357 3.807697 2.591434 3.170191 1.789587 1.784231 0.000000 2.103941 2.104437 5.837495 6.266251 3.244966 2.626155 2.631750 4.315249 4.314095 1.118731 2.191338 3.436141 2.700870 4.611878 4.097192 4.884359 6.684435 7.179157 2.405619 3.612795 3.620364 2.414434 4.117390 5.034419 5.020526 4.138807 5.031785 5.025567 0.000000 3.374169 2.491438 2.630313 4.646441 4.409981 4.488612 3.844005 4.142058 5.921052 2.756452 2.180886 1.093093 3.438310 2.163075 3.916776 3.440597 3.668581 5.133177 5.184297 5.133839 4.117147 4.613264 3.192742 4.960726 4.523622 6.407317 6.239828 6.540854 3.770744 0.000000 3.357792 4.042938 5.336954 4.597719 5.458051 4.453432 5.008903 6.233990 6.630634 2.737379 2.179648 3.438322 1.096063 3.920239 2.174301 3.438114 6.108077 5.596373 4.285875 5.101211 5.935043 4.886237 5.726620 6.809197 7.059250 6.470615 7.432048 7.170204 2.483887 4.346922 0.000000 5.296532 5.807742 4.634451 2.611998 7.566315 6.638174 7.066438 8.011543 8.899634 4.719261 3.451108 3.918021 2.191929 3.432358 1.094440 2.155712 5.126887 3.697161 6.680221 7.160545 7.845250 7.125990 7.250014 8.575311 8.790384 8.872829 9.638216 9.414414 4.816539 5.010865 2.527668 0.000000 7.167863 6.474236 2.142912 2.448920 8.720439 8.530223 7.936376 8.535834 10.218171 6.351088 4.972494 3.966114 5.024425 2.719715 4.121735 2.847180 1.105294 2.971240 9.007288 9.147155 8.158175 8.423254 7.538527 9.288243 8.868893 10.545231 10.548515 10.875033 6.993384 4.403534 6.037557 4.645413 0.000000 6.652075 5.421202 2.131397 3.789575 7.745554 7.849734 6.803141 7.541879 9.176880 5.680249 4.566934 3.442928 5.039606 2.740333 4.603150 3.515031 1.106476 4.445084 8.352259 8.575231 6.833461 7.333124 6.622335 8.411782 7.697176 9.533983 9.355487 9.925262 6.355739 3.518151 6.051211 5.381853 1.809602 0.000000 7.491616 6.614389 2.067811 3.931544 8.698774 8.755039 7.990044 8.226338 10.183879 6.797201 5.610990 4.313330 6.061531 3.330498 5.414291 4.067909 1.100775 3.967630 9.401373 9.314908 8.021421 8.662390 7.205179 8.955158 8.392565 10.673182 10.373553 10.807487 7.617794 4.313558 7.140219 6.126044 1.813219 1.806941 0.000000 6.568671 7.282606 3.740751 2.130685 8.821250 8.030932 8.638831 8.630652 10.318573 6.462945 5.079014 4.609218 4.617946 3.504633 3.497198 2.752404 4.438409 1.106407 8.516790 8.243825 9.256649 9.118134 7.620878 8.992677 9.357671 10.648235 10.978192 10.641221 7.095145 5.388680 5.398662 3.583795 4.002872 5.335403 4.917175 0.000000 7.921336 8.196017 3.898950 2.067730 10.033575 9.399066 9.636020 9.827208 11.559151 7.559916 6.079692 5.413154 5.629015 4.061181 4.335826 3.331058 3.976088 1.100666 9.866654 9.734334 10.131325 10.103996 8.783829 10.307673 10.430944 11.879620 12.124722 11.989757 8.168596 6.131566 6.471489 4.332283 3.238335 4.936470 4.293655 1.807389 0.000000 6.711964 6.906529 2.391148 2.142870 8.644065 8.157800 8.319386 8.268249 10.187489 6.434046 5.039078 4.113544 4.987911 2.829376 3.986746 2.716585 2.941402 1.104531 8.768090 8.471401 8.741516 8.926562 7.192895 8.740124 8.816026 10.623107 10.686947 10.597021 7.219281 4.644700 5.977686 4.423460 2.704934 3.973725 3.203379 1.808886 1.814499 0.000000 1.0152079 0.1843837 0.1713793 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= 216 216 216 216 216 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 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= 11026 NPrTT= 55716 LenC2= 9616 LenP2D= 30928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.81D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.936255512022 -845.025649595155 -0.089394083133 -845.214129595631 -0.188480000476 -845.225812709020 -0.011683113389 -845.234970592565 -0.009157883545 -845.235948179556 -0.000977586991 -845.235981844099 -0.000033664543 -845.235986712406 -0.000004868306 -845.236104863638 -0.000118151233 -845.236104981946 -0.000000118308 -845.236105146435 -0.000000164489 -845.236105276188 -0.000000129752 -845.236105281461 -0.000000005273 -845.236105281694 -0.000000000233 -845.236105281690 0.000000000004 -845.236105281694 -0.000000000004 -845.236105282 16 8.420702194170e+02 -4.736968181715e+03 1.668549650294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.39061485e-01 4.02424120e-02 -2.14327153e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015084615 -0.007392154 0.018314006 -0.015554234 0.009374713 -0.012468309 0.000030770 0.005750955 0.008683665 -0.006825163 -0.000010963 -0.008220301 0.008865265 -0.002683479 -0.002245514 0.003791477 0.003211041 0.006374581 0.002146510 0.006367947 0.000528866 -0.010793667 0.001314656 0.001395139 0.001957099 0.001359653 0.000861130 -0.007373474 0.009851927 0.002254218 0.009480651 -0.009355248 -0.009096389 0.003347149 0.000692279 0.001585391 0.003617191 -0.005598428 -0.000762111 0.009890057 -0.003503798 0.006135886 0.000442564 -0.002547804 -0.000449646 0.003597066 -0.009079693 -0.006110817 -0.003280980 0.008575471 0.005974601 -0.010589187 0.001595995 -0.002596432 0.006843939 -0.004164333 -0.004337131 0.008013240 0.000376709 -0.001955272 0.008206736 -0.001217537 0.000789625 0.006720952 -0.005119732 -0.002063406 -0.001127273 0.000568085 0.000573113 0.004096590 -0.001563694 0.006675423 0.003791077 0.005722325 -0.004607804 0.001243868 -0.006766240 -0.004294051 0.001655637 0.005530988 -0.003383398 0.001894055 -0.000624963 0.006326968 -0.000518949 -0.006005889 -0.002733111 -0.001763971 -0.000382108 -0.000508489 0.002753870 -0.003537242 -0.000720444 -0.003499173 -0.001413411 0.000003470 -0.005985250 -0.001923805 -0.004440591 0.001902150 0.001781583 -0.008416673 -0.005519774 0.005199357 -0.006259560 -0.000569234 -0.001653701 0.008901056 -0.005829471 0.003365750 0.006890174 0.000026501 0.003904789 0.003402137 0.018314006 0.005743686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.249296782077 -845.249339490345 -0.000042708267 -845.249338085335 0.000001405010 -845.249340275796 -0.000002190461 -845.249340300647 -0.000000024851 -845.249340321169 -0.000000020522 -845.249340322034 -0.000000000865 -845.249340322059 -0.000000000025 -845.249340322059 -0.000000000001 -845.249340322 9 8.411509230999e+02 -4.692620661862e+03 1.646963427578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.11690 0.15014 0.17834 0.08412 -0.18535 1.16648 -0.36657 -0.33528 -0.81051 1.35928 -1.49887 -0.40159 -0.46157 0.64493 -0.44570 0.45709 0.20331 -0.08291 -0.02050 -0.12573 0.26406 -0.14323 -0.20920 0.23008 -0.00165 0.03469 0.21648 -0.11778 -0.00607 -0.00258 -0.13659 0.02350 -0.14631 -0.00900 0.00219 -0.03708 0.00021 0.01940 0.01368 -0.00134 -0.02318 0.01194 -0.00128 0.00104 0.01980 0.02452 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85924 0.95223 0.91341 0.99209 1.33939 1.06101 0.24188 0.47446 0.26645 1.13241 0.85930 0.94565 0.92304 0.99760 1.13026 1.27917 0.23943 0.31525 0.43206 1.13234 0.85941 0.94078 0.91790 1.21118 1.08078 1.13199 0.35767 0.30476 0.36922 1.13233 0.85941 0.94076 0.91539 1.01190 1.31822 1.09481 0.24947 0.44819 0.32951 1.17437 0.81408 0.72983 0.44429 0.85676 0.86125 0.85624 -0.01514 -0.01100 0.00303 1.17444 0.81404 0.74329 0.63179 0.70253 0.91460 0.95930 0.05534 0.12514 0.24941 1.17444 0.81402 0.74342 0.62848 0.69749 0.96523 0.91296 0.05348 0.25401 0.12672 1.17425 0.81428 0.72397 0.70198 0.93948 0.87063 0.89706 0.23921 0.15052 0.18445 1.17425 0.81429 0.72239 0.71601 0.86607 0.91927 0.92107 0.13829 0.22951 0.23280 1.17455 0.81389 0.75575 0.61867 0.90545 0.83043 0.75145 0.06115 0.14970 0.08391 1.17433 0.81392 0.75464 0.40823 0.89044 0.92265 0.79589 -0.18272 -0.30391 0.20957 1.17435 0.81391 0.74969 0.58647 0.91549 0.94879 0.76063 0.11991 0.19558 0.22693 1.17437 0.81404 0.74992 0.56554 0.91677 0.93093 0.76906 0.11946 0.14450 0.25155 1.17441 0.81390 0.76403 0.34439 0.92437 0.78493 0.83152 -0.06743 -0.01993 0.22227 1.17437 0.81404 0.75029 0.54937 0.92456 0.92117 0.77615 0.05362 0.13339 0.24648 1.17443 0.81394 0.76641 0.35006 0.75813 0.94644 0.83146 -0.01758 -0.02145 0.21037 1.17438 0.81431 0.74642 0.69568 0.87057 0.95232 0.80292 0.15695 0.19116 0.12532 1.17438 0.81432 0.74664 0.69674 0.93060 0.94041 0.75496 0.18814 0.18432 0.09981 0.51327 0.30356 0.51609 0.25145 0.51624 0.25302 0.51350 0.29990 0.50732 0.23378 0.51064 0.28510 0.51072 0.28629 0.51023 0.27887 0.50940 0.27056 0.50937 0.27004 0.51496 0.28911 0.50769 0.21058 0.51540 0.25261 0.51161 0.23902 0.50991 0.23957 0.51262 0.26300 0.51423 0.25733 0.51272 0.26366 0.51425 0.25817 0.50922 0.23418 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.232632 -0.254196 -0.306045 -0.300002 0.286276 -0.369869 -0.370242 -0.695832 -0.733941 -0.144954 0.516976 -0.491760 -0.436149 0.227550 -0.343434 0.187803 -0.530018 -0.530314 0.183165 0.232454 0.230748 0.186594 0.258901 0.204261 0.202996 0.210898 0.220036 0.220593 0.195928 0.281722 0.231985 0.249378 0.250512 0.224382 0.228435 0.223618 0.227583 0.256594 0.00000 7.41223714e-01 -1.58081852e-01 -1.95045226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8840 -0.4018 -0.4958 1.9891 -84.8178 -103.1635 -108.7804 -6.0663 -3.8051 -1.4387 14.1028 -4.2429 -9.8599 -6.0663 -3.8051 -1.4387 -16.8082 -14.4370 9.3138 -16.5760 24.3192 23.4714 -15.7530 2.6653 -13.5542 12.9770 -6501.1049 -995.8887 -524.1263 -75.2449 -195.0830 62.0285 22.8515 -62.3244 24.1274 -1270.1068 -1171.2785 -265.2428 -46.2245 -9.5847 9.6341 0 -845.2493403 7.291E-9 5.16E-5 10.4850531,-3.1544866,-7.3305664,-4.5101447,-2.8289763,-1.0696038 C01 [X(C14H20O4)] 0.7412237 -0.1580819 -0.1950452 @ 0.000048475 -0.000017176 -0.000093023 0.000023972 -0.000060015 0.000006289 0.000024192 -0.000117611 -0.000096791 -0.000099803 0.000055017 0.000060196 0.000080732 0.000007407 -0.000011723 -0.000148511 -0.000006366 0.000068099 -0.000116331 0.000051209 -0.000012948 -0.000028954 -0.000000613 -0.000006527 -0.000038889 0.000010895 0.000008835 0.000140236 0.000107440 0.000137548 -0.000047648 0.000075837 -0.000013565 0.000071450 -0.000107490 -0.000012438 -0.000030844 -0.000045461 -0.000008222 -0.000136732 0.000208441 0.000040248 0.000033439 0.000003434 0.000030885 0.000098077 -0.000047604 -0.000026679 0.000041283 0.000008379 0.000099583 0.000037981 -0.000060888 -0.000090428 0.000012466 -0.000013406 -0.000018544 0.000018133 -0.000002983 -0.000001842 0.000020790 -0.000011241 -0.000011845 0.000010438 -0.000027421 -0.000002773 0.000000078 0.000003443 -0.000002331 0.000009025 -0.000002438 0.000013173 0.000012775 0.000013066 -0.000014165 -0.000002995 -0.000018354 -0.000004775 0.000004650 0.000007988 -0.000007182 0.000005193 0.000000403 0.000015183 -0.000022610 -0.000046099 -0.000020940 -0.000008397 0.000024274 -0.000005581 -0.000002021 -0.000004492 0.000012274 -0.000020698 -0.000005415 0.000006508 -0.000012652 -0.000015017 -0.000017497 0.000014276 0.000004502 -0.000036480 -0.000002537 -0.000005583 -0.000008169 -0.000002119 -0.000011041 0.000032267 0.000000505 0.000011963 -0.000005281 0.000013573 0.000033015 -0.000001336 232.1473999999999 AuxInfo=1/0/N:8,9,18,17,13,15,12,6,7,11,16,14,10,5,4,3,1,2/E:(1,2)(8,9)(17,18)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:38OOOOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s10;s11;s11;s3s12;s13;s4s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239558 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:8,9,18,17,13,15,12,6,7,11,16,14,10,5,4,3,1,2/E:(1,2)(8,9)(17,18)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:38OOOOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s10;s11;s11;s3s12;s13;s4s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22366.inp" -scrdir="/scratch/" chk=000239558-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 000239558 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000653 0.000108 0.065348 0.028087 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.590049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.2569959729 220 512 220 68 68 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 0 232.1473999999999 AuxInfo=1/0/N:8,9,18,17,13,15,12,6,7,11,16,14,10,5,4,3,1,2/E:(1,2)(8,9)(17,18)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:38OOOOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s10;s11;s11;s3s12;s13;s4s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417733 0.000000 5.524901 5.022780 0.000000 6.336889 6.424498 2.926348 0.000000 2.507380 2.510577 6.994171 8.419175 0.000000 1.479256 2.864888 6.856249 7.800105 1.552835 0.000000 2.862431 1.477525 6.441968 7.872376 1.552423 2.487854 0.000000 3.039799 3.049824 6.610228 8.428986 1.546609 2.543914 2.546151 0.000000 3.848527 3.847966 8.524308 9.914717 1.546420 2.528779 2.526216 2.546925 0.000000 1.474955 1.460953 4.962093 5.756757 2.913945 2.422306 2.414271 3.626749 4.268976 0.000000 2.417714 2.422661 3.727933 4.249098 4.295173 3.741450 3.744465 4.683992 5.728820 1.508757 0.000000 3.257277 2.806223 2.425661 3.762666 4.823157 4.573014 4.250930 4.795103 6.341606 2.537538 1.413406 0.000000 3.258084 3.685463 4.240935 3.723959 5.398972 4.562961 4.888000 5.940100 6.731239 2.530333 1.414342 2.444056 0.000000 4.476567 4.188217 1.417190 2.488045 6.214493 5.873612 5.647577 6.099891 7.739759 3.831481 2.447912 1.407877 2.824184 0.000000 4.470638 4.828776 3.759285 2.424824 6.671422 5.861117 6.147557 7.034093 8.062748 3.828493 2.449927 2.823855 1.411020 2.450390 0.000000 4.971441 5.041577 2.483171 1.414366 7.024296 6.421191 6.476196 7.107601 8.510581 4.343179 2.835321 2.454142 2.447628 1.426426 1.411158 0.000000 6.724627 5.861142 1.481651 3.130851 8.057744 8.021518 7.287462 7.753523 9.549378 5.934059 4.681819 3.479270 5.044704 2.435108 4.399746 3.107896 0.000000 6.839735 7.179987 3.092021 1.482759 8.952755 8.315514 8.603030 8.744313 10.478374 6.525905 5.067656 4.400511 4.706350 3.099594 3.509077 2.439148 3.508609 0.000000 2.127774 3.283768 7.506919 8.159686 2.197725 1.114675 2.774710 3.509800 2.700244 2.692276 4.064704 5.126915 4.645166 6.400640 6.018300 6.779981 8.585729 8.810625 0.000000 2.062962 3.846686 7.369343 8.287771 2.210774 1.102771 3.471038 2.750566 2.873456 3.343009 4.479650 5.225175 5.218520 6.443108 6.429134 6.962265 8.638177 8.643562 1.807083 0.000000 3.841900 2.062350 6.682738 8.406396 2.209098 3.470272 1.102724 2.752263 2.868757 3.332750 4.483974 4.724950 5.710584 6.078834 6.881486 7.050749 7.412702 9.122310 3.816198 4.352905 0.000000 3.286868 2.121896 7.114960 8.233562 2.197315 2.775981 1.114223 3.511116 2.696829 2.686733 4.069505 4.830532 4.980379 6.186245 6.311485 6.836148 7.874496 9.095748 2.596836 3.817467 1.806466 0.000000 2.687544 2.720499 5.561837 7.455682 2.192675 2.773360 2.795887 1.102746 3.508931 3.212175 3.974402 3.878484 5.275151 5.115394 6.238808 6.176550 6.753162 7.706800 3.822487 3.031421 3.065590 3.839647 0.000000 3.468196 4.047222 7.286246 9.028404 2.196693 2.816683 3.514353 1.106129 2.793475 4.381469 5.406802 5.551561 6.570663 6.791163 7.641952 7.740444 8.523099 9.216554 3.799723 2.572325 3.785856 4.363854 1.789915 0.000000 4.025353 3.450375 6.976147 9.041459 2.197908 3.513319 2.803459 1.106189 2.811615 4.357516 5.381837 5.333828 6.711163 6.619953 7.773860 7.742335 8.002436 9.371884 4.365445 3.793039 2.555242 3.790995 1.791983 1.789229 0.000000 4.122463 4.116757 8.991571 10.134424 2.211399 2.780817 2.774904 3.522794 1.107218 4.382081 5.889846 6.692723 6.732399 8.083816 8.118396 8.721195 9.955332 10.815462 2.484308 3.251783 3.242864 2.476710 4.374134 3.817953 3.830883 0.000000 4.685603 4.201641 8.862254 10.484526 2.197969 3.502534 2.797260 2.800121 1.106133 4.928538 6.344924 6.800625 7.449087 8.201527 8.749682 9.089108 9.804668 11.054590 3.731739 3.879744 2.696768 3.046434 3.817942 3.140914 2.610832 1.789484 0.000000 4.198699 4.685649 9.082296 10.444201 2.196306 2.794817 3.499382 2.800628 1.106043 4.928501 6.341349 6.947737 7.296735 8.313625 8.605001 9.059399 10.207015 10.894866 3.043714 2.696880 3.876390 3.726358 3.807697 2.591435 3.170191 1.789588 1.784231 0.000000 2.103942 2.104437 5.837495 6.266250 3.244966 2.626156 2.631750 4.315249 4.314096 1.118731 2.191338 3.436140 2.700869 4.611878 4.097192 4.884358 6.684435 7.179157 2.405620 3.612795 3.620364 2.414434 4.117390 5.034419 5.020526 4.138807 5.031786 5.025568 0.000000 3.374169 2.491439 2.630313 4.646441 4.409980 4.488612 3.844005 4.142057 5.921053 2.756453 2.180886 1.093094 3.438310 2.163076 3.916777 3.440597 3.668581 5.133178 5.184297 5.133839 4.117147 4.613264 3.192742 4.960725 4.523621 6.407317 6.239828 6.540854 3.770744 0.000000 3.357792 4.042938 5.336954 4.597719 5.458050 4.453432 5.008904 6.233990 6.630634 2.737379 2.179647 3.438322 1.096063 3.920239 2.174300 3.438114 6.108077 5.596373 4.285876 5.101211 5.935043 4.886236 5.726621 6.809197 7.059250 6.470615 7.432048 7.170205 2.483886 4.346922 0.000000 5.296531 5.807741 4.634450 2.611998 7.566314 6.638174 7.066438 8.011543 8.899634 4.719261 3.451108 3.918020 2.191929 3.432358 1.094440 2.155712 5.126888 3.697161 6.680221 7.160544 7.845250 7.125989 7.250014 8.575310 8.790383 8.872829 9.638216 9.414414 4.816538 5.010865 2.527667 0.000000 7.167863 6.474236 2.142913 2.448921 8.720439 8.530223 7.936377 8.535834 10.218171 6.351088 4.972495 3.966114 5.024425 2.719715 4.121736 2.847181 1.105294 2.971240 9.007288 9.147156 8.158175 8.423254 7.538528 9.288243 8.868893 10.545231 10.548516 10.875033 6.993384 4.403534 6.037557 4.645413 0.000000 6.652075 5.421202 2.131397 3.789575 7.745554 7.849733 6.803141 7.541879 9.176880 5.680249 4.566934 3.442928 5.039605 2.740333 4.603150 3.515032 1.106476 4.445084 8.352259 8.575231 6.833461 7.333124 6.622335 8.411781 7.697176 9.533982 9.355487 9.925262 6.355739 3.518151 6.051211 5.381853 1.809602 0.000000 7.491616 6.614390 2.067811 3.931544 8.698774 8.755039 7.990044 8.226338 10.183880 6.797201 5.610991 4.313330 6.061531 3.330498 5.414291 4.067910 1.100775 3.967630 9.401374 9.314908 8.021421 8.662389 7.205179 8.955158 8.392564 10.673182 10.373553 10.807487 7.617794 4.313559 7.140219 6.126044 1.813219 1.806941 0.000000 6.568671 7.282606 3.740750 2.130684 8.821250 8.030932 8.638831 8.630652 10.318573 6.462946 5.079014 4.609218 4.617946 3.504633 3.497198 2.752404 4.438409 1.106407 8.516791 8.243825 9.256649 9.118134 7.620879 8.992677 9.357671 10.648236 10.978192 10.641221 7.095145 5.388680 5.398661 3.583795 4.002873 5.335403 4.917176 0.000000 7.921336 8.196018 3.898949 2.067731 10.033575 9.399066 9.636020 9.827208 11.559152 7.559917 6.079693 5.413154 5.629015 4.061181 4.335826 3.331059 3.976088 1.100667 9.866654 9.734334 10.131326 10.103996 8.783829 10.307673 10.430943 11.879620 12.124722 11.989757 8.168596 6.131567 6.471490 4.332284 3.238335 4.936471 4.293655 1.807389 0.000000 6.711965 6.906530 2.391148 2.142870 8.644065 8.157800 8.319387 8.268249 10.187490 6.434047 5.039079 4.113544 4.987911 2.829377 3.986746 2.716586 2.941403 1.104531 8.768091 8.471402 8.741516 8.926563 7.192896 8.740124 8.816026 10.623107 10.686948 10.597022 7.219282 4.644701 5.977686 4.423461 2.704935 3.973726 3.203380 1.808886 1.814499 0.000000 C14H20O4 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 0 232.1473999999999 AuxInfo=1/0/N:8,9,18,17,13,15,12,6,7,11,16,14,10,5,4,3,1,2/E:(1,2)(8,9)(17,18)/CRV:5.3,6.3,7.3,10.3,11.3,12.3/rA:38OOOOCCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s5;s5;s1s2;s10;s11;s11;s3s12;s13;s4s14s15;s3;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s13;s15;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0152079 0.1843837 0.1713793 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= 11026 NPrTT= 55716 LenC2= 9616 LenP2D= 30928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.81D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -844.967839082899 -845.047920477516 -0.080081394618 -845.226344956775 -0.178424479259 -845.238882153040 -0.012537196265 -845.248319409183 -0.009437256143 -845.249321762311 -0.001002353128 -845.249365048085 -0.000043285774 -845.249370099700 -0.000005051615 -845.249305645167 0.000064454533 -845.249305767680 -0.000000122513 -845.249305881284 -0.000000113604 -845.249305986456 -0.000000105171 -845.249305993212 -0.000000006757 -845.249305993419 -0.000000000206 -845.249305993454 -0.000000000035 -845.249305993445 0.000000000009 -845.249305993 16 8.411511171596e+02 -4.692621143253e+03 1.646963724127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908210. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 3.01D+02 9.44D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.59D+01 1.92D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.62D-01 5.16D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.54D-04 1.05D-03. 64 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.26D-08 7.09D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 8.50D-13 9.20D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.63D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.554 -4.117 157.878 -7.725 4.671 115.497 341.997 -7.619 295.249 -14.813 18.156 191.906 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2640S Sun Feb 4 17:25:43 2018 -18.77751 -18.77513 -18.76830 -18.76392 -9.99540 -9.95678 -9.95472 -9.94548 -9.94293 -9.93591 -9.93547 -9.92042 -9.91064 -9.90510 -9.90357 -9.89949 -9.89503 -9.87907 -0.96927 -0.95864 -0.93845 -0.90476 -0.77676 -0.75051 -0.69378 -0.67893 -0.64352 -0.62341 -0.62010 -0.61396 -0.60832 -0.57368 -0.54689 -0.52001 -0.49371 -0.46974 -0.45153 -0.44758 -0.43710 -0.42768 -0.41221 -0.41086 -0.40513 -0.40123 -0.39336 -0.38229 -0.37911 -0.37391 -0.37124 -0.36090 -0.35476 -0.34018 -0.33719 -0.32348 -0.32028 -0.31795 -0.31443 -0.29664 -0.29357 -0.28215 -0.27454 -0.26631 -0.24662 -0.22436 -0.21981 -0.20865 -0.20412 -0.19618 -0.03844 -0.03202 0.03637 0.05221 0.06071 0.06684 0.07293 0.09511 0.10346 0.10761 0.11434 0.11616 0.11824 0.12419 0.13273 0.13629 0.14343 0.15168 0.15553 0.15864 0.16307 0.16440 0.16545 0.17086 0.17274 0.18098 0.18374 0.18868 0.18980 0.19212 0.20079 0.20581 0.20926 0.22224 0.22730 0.23230 0.23746 0.24492 0.25340 0.26189 0.26683 0.26740 0.27909 0.28883 0.29588 0.30430 0.30968 0.31273 0.31591 0.32450 0.32791 0.33933 0.35020 0.35270 0.36054 0.37437 0.37840 0.38345 0.39161 0.39436 0.40552 0.40848 0.41236 0.41534 0.42887 0.43352 0.44858 0.46097 0.46539 0.46638 0.48940 0.49995 0.52156 0.53049 0.53194 0.54948 0.57669 0.59376 0.59927 0.62398 0.63454 0.64920 0.67008 0.72839 0.75660 0.76901 0.80267 0.80963 0.83023 0.84343 0.85559 0.87099 0.88857 0.89424 0.91694 0.91909 0.93512 0.93849 0.94942 0.96359 0.97153 0.98085 0.99495 0.99934 1.03098 1.03983 1.04501 1.06983 1.07716 1.08002 1.09992 1.11100 1.13051 1.13493 1.13619 1.13747 1.15039 1.15633 1.16722 1.18209 1.19212 1.19986 1.22379 1.25460 1.27272 1.28450 1.31878 1.35819 1.43528 1.47754 1.72699 1.73870 1.75541 1.83611 22.31851 22.46461 22.51727 22.53093 22.54114 22.57628 22.58240 22.60630 22.63064 22.65009 22.66401 22.67498 22.71889 22.79493 41.53764 41.55383 41.56756 41.57271 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.232793 -0.254222 -0.306077 -0.299979 0.286097 -0.369723 -0.370414 -0.695720 -0.733915 -0.144586 0.516927 -0.491656 -0.436142 0.227482 -0.343298 0.187630 -0.530000 -0.530366 0.183118 0.232448 0.230825 0.186661 0.258881 0.204245 0.202983 0.210904 0.220024 0.220580 0.195913 0.281624 0.232007 0.249415 0.250506 0.224389 0.228424 0.223641 0.227583 0.256585 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 O O O O C C C C C C C C C C C C C C -0.232793 -0.254222 -0.306077 -0.299979 0.286097 0.045843 0.047072 -0.029612 -0.082408 0.051327 0.516927 -0.210032 -0.204135 0.227482 -0.093883 0.187630 0.173319 0.177443 0.00000 7.41968015e-01 -1.03977653e-01 -2.26109460e-01 2.28554255e+02 -4.11717432e+00 1.57878404e+02 -7.72537550e+00 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