Gaussian 09 GINC-KIMIK2027 CBGUSER 000211508 EM64L-G09RevD.01 19-Nov-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 322.0164609999998 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,8,10,12,14,16,19,20,1,2,7,5,4,6,3/E:(14,15)/CRV:12.3,13.3,16.1,20.4/rA:45ClClP4OOOO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s11;s12;s13;s4s14;s15;s5;s6;s1s2s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14670.inp" -scrdir="/scratch/" chk=000211508.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 000211508 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 35 35 31 16 16 16 16 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 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 3 4 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 4 5 6 7 16 18 19 9 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 43 44 20 45 1.7007 1.6961 1.6141 1.6422 1.6866 1.4666 1.4672 1.4492 1.3785 1.5346 1.5346 1.1082 1.1067 1.5348 1.1069 1.1072 1.5346 1.1069 1.1075 1.5345 1.1069 1.1074 1.5322 1.1129 1.1065 1.5353 1.1068 1.107 1.5243 1.1125 1.1089 1.5272 1.1075 1.1077 1.1099 1.1054 1.0959 1.0958 1.0956 1.1005 1.0985 1.0982 1.3436 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 6 3 3 3 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 4 4 4 14 14 37 15 15 15 39 39 40 5 5 5 42 42 43 6 6 20 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 5 6 7 6 7 7 16 18 19 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 2 19 19 101.1839 105.0681 116.7127 98.5242 120.0327 112.7956 118.7462 114.7794 115.6786 111.4407 109.827 109.9015 109.7133 110.0034 105.8003 111.3924 109.9445 109.8584 109.875 109.8022 105.8174 111.3533 109.8797 109.6737 110.0221 109.8725 105.8938 111.4447 109.8912 109.8135 109.8861 109.8644 105.7855 111.1717 109.7035 109.89 110.0259 110.3088 105.5921 111.4865 109.9783 109.9421 109.79 109.7645 105.7181 113.2727 109.947 109.9554 108.9626 109.2409 105.1375 111.7237 109.8649 109.8375 109.7145 109.7026 105.8272 108.2142 100.8112 112.0025 112.0009 113.8365 109.2443 111.5923 111.6145 111.184 107.3716 107.4138 107.4367 102.5133 111.8972 109.8843 109.9693 110.0244 112.1369 115.3054 119.2431 125.4491 114.6866 122.0276 123.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 6 6 45 45 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 4 4 4 5 5 5 6 6 6 16 16 16 18 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 20 20 20 20 16 16 16 18 18 18 19 19 19 14 37 38 42 43 44 20 45 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 4 37 38 4 37 38 4 37 38 39 40 41 39 40 41 39 40 41 1 2 1 2 -39.8206 62.2844 -171.9366 -172.7465 79.9405 -42.6872 122.5027 -133.4065 -5.6755 -103.7769 138.5551 22.5101 169.1086 51.3186 -73.9383 166.2772 -14.2673 179.3639 -58.5918 57.471 57.5729 179.6171 -64.32 -58.4262 63.618 179.6809 178.1588 55.9991 -60.0119 -59.9843 177.856 61.845 56.0077 -66.152 177.837 179.8516 57.7948 -58.1727 57.7671 -64.2896 179.7429 -58.223 179.7203 63.7528 178.3299 56.4073 -59.2624 -59.5928 178.4846 62.8149 56.616 -65.3066 179.0237 179.9367 -58.04 57.9708 -58.0036 64.0197 -179.9695 57.9903 -179.9864 -63.9756 174.6748 -63.1574 52.1402 -63.5903 58.5775 173.8752 52.5096 174.6774 -70.0249 179.9889 57.98 -58.0365 57.857 -64.1519 179.8316 -57.9427 -179.9515 64.032 101.5887 -148.1726 -23.6211 -21.1262 89.1125 -146.336 -135.4809 -25.2422 99.3093 60.0706 -60.0751 179.9756 -177.8342 62.0201 -57.9291 -61.9817 177.8727 57.9234 177.9366 -1.6242 -1.4801 178.9591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 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 45 45 45 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= 16653 NPrTT= 79893 LenC2= 13057 LenP2D= 38183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00187 0.00217 0.00261 0.00297 0.00306 0.00313 0.00322 0.00355 0.00383 0.00410 0.00564 0.00626 0.01479 0.02020 0.02742 0.02885 0.03409 0.03412 0.03423 0.03431 0.03477 0.03485 0.03534 0.03758 0.04667 0.04748 0.04768 0.04771 0.04775 0.04782 0.04809 0.04819 0.05108 0.05480 0.05565 0.05718 0.06708 0.08316 0.08407 0.08421 0.08432 0.08434 0.08446 0.08465 0.08628 0.10133 0.10727 0.11044 0.11834 0.12210 0.12243 0.12255 0.12283 0.12294 0.12339 0.12606 0.12614 0.13093 0.13548 0.15105 0.15576 0.15890 0.15962 0.16009 0.16028 0.16060 0.16809 0.17125 0.18002 0.18953 0.20914 0.21744 0.21892 0.21910 0.21916 0.22042 0.22113 0.22248 0.22501 0.23808 0.24468 0.25135 0.25377 0.27722 0.28923 0.28958 0.29002 0.29031 0.29127 0.29152 0.29340 0.29735 0.31180 0.31417 0.32336 0.32574 0.32720 0.32845 0.32854 0.32860 0.32868 0.32885 0.32908 0.32916 0.32929 0.32937 0.32942 0.32976 0.33039 0.33079 0.33360 0.33545 0.33628 0.33871 0.33980 0.34138 0.34165 0.34214 0.34487 0.34813 0.36554 0.37554 0.39044 0.40039 0.42313 0.50099 0.57408 0.70614 RFO step: Lambda=-3.00531198D-08. 1 2 0.00127410 0.00000088 0.00000054 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.40406 3.39284 3.20206 3.23772 3.36630 2.98840 2.85571 2.80825 2.65050 2.92006 2.92007 2.09740 2.09782 2.92052 2.09833 2.09827 2.91905 2.09883 2.09808 2.92033 2.09822 2.09801 2.91821 2.09193 2.09827 2.92141 2.09831 2.09836 2.88582 2.09220 2.09870 2.91791 2.09634 2.09620 2.08498 2.09074 2.09111 2.09111 2.08944 2.07730 2.08610 2.08564 2.55661 2.07283 1.77791 1.83120 2.02505 1.71102 2.10061 1.97424 2.10573 2.07410 2.07621 1.97698 1.90775 1.90707 1.90668 1.90760 1.85370 1.97795 1.90709 1.90741 1.90664 1.90674 1.85392 1.97380 1.90652 1.90654 1.90972 1.90847 1.85502 1.97837 1.90716 1.90703 1.90663 1.90700 1.85348 1.96677 1.91143 1.90883 1.90335 1.90991 1.86052 1.97821 1.90802 1.90823 1.90582 1.90577 1.85365 1.98659 1.92417 1.91764 1.90213 1.86759 1.86077 1.97234 1.90488 1.90475 1.91204 1.91209 1.85397 1.86049 1.86087 1.90347 1.96719 1.94841 1.91945 1.93667 1.93681 1.94727 1.87757 1.88134 1.88137 1.82197 1.93023 1.92331 1.92477 1.92771 1.93309 2.10313 2.05358 2.12607 2.02607 2.11081 2.14615 -0.86504 0.91098 3.10327 3.09280 1.22217 -0.92160 1.75851 -2.69858 -0.46517 -2.65252 1.52535 -0.54649 3.07570 1.00572 -1.13748 -2.68913 0.48255 3.13774 -1.01492 1.00686 1.00734 3.13787 -1.12354 -1.01435 1.11617 3.13795 3.12930 0.99806 -1.02424 -1.02289 3.12905 1.10675 0.99851 -1.13274 3.12815 3.13465 1.00379 -1.01730 1.00388 -1.12698 3.13512 -1.01728 3.13505 1.11396 3.13045 1.00860 -1.02435 -1.02328 3.13805 1.10510 1.00189 -1.11996 3.13027 3.13844 -1.01441 1.00802 -1.01360 1.11674 3.13917 1.00719 3.13752 -1.12323 3.08094 -1.05877 0.98708 -1.07582 1.06765 3.11350 0.95317 3.09665 -1.14069 3.13785 1.00581 -1.01333 1.00629 -1.12575 3.13830 -1.01355 3.13759 1.11845 1.16727 -3.08024 -0.90970 -0.98823 1.04745 -3.06519 -2.99402 -0.95835 1.21219 1.04256 -1.04398 3.14081 -3.11260 1.08405 -1.01435 -1.08533 3.11132 1.01293 -3.07141 0.05031 0.03882 -3.12265 -0.00004 0.00005 0.00000 -0.00003 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 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0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00008 0.00001 -0.00009 0.00002 0.00004 0.00004 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00002 0.00003 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00006 -0.00003 0.00001 -0.00005 0.00005 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00001 0.00010 -0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00030 0.00030 0.00036 0.00022 0.00025 0.00027 0.00028 0.00027 0.00018 0.00003 0.00007 0.00013 -0.00071 -0.00074 -0.00074 0.00010 -0.00015 0.00054 0.00052 0.00052 0.00051 0.00049 0.00049 0.00055 0.00053 0.00053 0.00029 0.00033 0.00033 0.00032 0.00037 0.00037 0.00027 0.00032 0.00032 0.00007 0.00009 0.00010 0.00010 0.00011 0.00013 0.00009 0.00011 0.00012 0.00033 0.00038 0.00045 0.00027 0.00032 0.00039 0.00030 0.00034 0.00042 0.00020 0.00020 0.00018 0.00017 0.00018 0.00016 0.00017 0.00017 0.00016 0.00027 0.00023 0.00023 0.00024 0.00020 0.00020 0.00017 0.00013 0.00014 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00041 -0.00044 -0.00047 -0.00036 -0.00039 -0.00042 -0.00033 -0.00036 -0.00040 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00030 -0.00012 -0.00004 0.00013 -0.00011 0.00012 0.00004 -0.00015 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00005 0.00007 0.00006 -0.00008 -0.00016 0.00006 -0.00008 0.00010 0.00018 -0.00008 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00007 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00001 -0.00004 0.00008 0.00005 0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00012 0.00009 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00006 -0.00008 0.00013 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00011 0.00002 0.00002 0.00001 0.00009 -0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00066 0.00062 0.00079 0.00126 0.00119 0.00127 -0.00071 -0.00067 -0.00088 0.00002 0.00009 0.00016 -0.00202 -0.00208 -0.00205 0.00073 0.00064 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00015 0.00013 0.00014 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 -0.00013 -0.00011 -0.00014 -0.00010 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 0.00035 0.00047 0.00044 0.00035 0.00047 0.00044 0.00036 0.00047 0.00044 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00142 0.00133 0.00130 0.00130 0.00121 0.00118 0.00137 0.00129 0.00125 0.00015 0.00015 0.00013 0.00015 0.00015 0.00014 0.00017 0.00017 0.00015 -0.00050 -0.00051 -0.00052 -0.00037 -0.00037 -0.00039 -0.00035 -0.00035 -0.00036 0.00013 0.00014 0.00014 0.00014 0.00014 0.00015 0.00014 0.00014 0.00014 -0.00013 -0.00014 -0.00004 -0.00004 3.40395 3.39295 3.20210 3.23757 3.36631 2.98842 2.85570 2.80828 2.65046 2.92008 2.92007 2.09740 2.09782 2.92050 2.09834 2.09826 2.91906 2.09883 2.09808 2.92034 2.09822 2.09800 2.91821 2.09194 2.09824 2.92139 2.09831 2.09836 2.88585 2.09222 2.09868 2.91792 2.09633 2.09620 2.08499 2.09073 2.09111 2.09111 2.08945 2.07729 2.08610 2.08563 2.55665 2.07283 1.77797 1.83128 2.02511 1.71094 2.10045 1.97430 2.10565 2.07420 2.07639 1.97691 1.90778 1.90709 1.90672 1.90762 1.85368 1.97802 1.90703 1.90741 1.90663 1.90673 1.85391 1.97381 1.90650 1.90653 1.90974 1.90846 1.85502 1.97831 1.90717 1.90707 1.90665 1.90701 1.85348 1.96674 1.91137 1.90884 1.90331 1.90999 1.86056 1.97826 1.90800 1.90823 1.90582 1.90576 1.85364 1.98666 1.92405 1.91773 1.90210 1.86760 1.86076 1.97232 1.90490 1.90476 1.91205 1.91208 1.85397 1.86052 1.86089 1.90341 1.96711 1.94854 1.91941 1.93667 1.93681 1.94728 1.87757 1.88134 1.88137 1.82198 1.93029 1.92319 1.92480 1.92773 1.93310 2.10321 2.05355 2.12602 2.02605 2.11083 2.14614 -0.86437 0.91160 3.10406 3.09406 1.22336 -0.92034 1.75779 -2.69925 -0.46605 -2.65250 1.52544 -0.54633 3.07368 1.00364 -1.13953 -2.68840 0.48319 3.13778 -1.01489 1.00685 1.00737 3.13788 -1.12356 -1.01434 1.11618 3.13792 3.12945 0.99819 -1.02409 -1.02273 3.12919 1.10691 0.99868 -1.13259 3.12831 3.13452 1.00368 -1.01743 1.00378 -1.12706 3.13501 -1.01736 3.13499 1.11388 3.13081 1.00907 -1.02391 -1.02293 3.13852 1.10554 1.00225 -1.11948 3.13071 3.13844 -1.01441 1.00801 -1.01361 1.11672 3.13914 1.00718 3.13752 -1.12325 3.08236 -1.05744 0.98838 -1.07452 1.06887 3.11468 0.95454 3.09793 -1.13944 3.13800 1.00595 -1.01320 1.00645 -1.12560 3.13843 -1.01338 3.13776 1.11860 1.16677 -3.08075 -0.91022 -0.98860 1.04707 -3.06558 -2.99437 -0.95870 1.21183 1.04269 -1.04384 3.14095 -3.11246 1.08419 -1.01420 -1.08519 3.11146 1.01307 -3.07154 0.05017 0.03878 -3.12269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.004727 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.371690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 3 3 4 5 6 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 4 5 6 7 16 18 19 9 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 37 38 39 40 41 42 43 44 20 45 1.8014 1.7954 1.6945 1.7133 1.7814 1.5814 1.5112 1.4861 1.4026 1.5452 1.5452 1.1099 1.1101 1.5455 1.1104 1.1104 1.5447 1.1107 1.1103 1.5454 1.1103 1.1102 1.5442 1.107 1.1104 1.5459 1.1104 1.1104 1.5271 1.1071 1.1106 1.5441 1.1093 1.1093 1.1033 1.1064 1.1066 1.1066 1.1057 1.0993 1.1039 1.1037 1.3529 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 6 3 3 3 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 4 4 4 14 14 37 15 15 15 39 39 40 5 5 5 42 42 43 6 6 20 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 5 6 7 6 7 7 16 18 19 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 20 45 45 2 19 19 101.8668 104.9203 116.0267 98.034 120.3561 113.1154 120.6493 118.837 118.9583 113.2728 109.3058 109.2673 109.245 109.2975 106.2091 113.328 109.268 109.2866 109.2425 109.248 106.2216 113.0906 109.2355 109.2364 109.4189 109.3471 106.2849 113.3523 109.2722 109.2648 109.2421 109.2633 106.1968 112.6875 109.5167 109.368 109.054 109.43 106.5999 113.3433 109.3217 109.3333 109.1955 109.1926 106.2062 113.8234 110.2467 109.8728 108.9839 107.0051 106.6145 113.007 109.1415 109.134 109.5519 109.5545 106.2245 106.5981 106.6202 109.0609 112.7117 111.6357 109.9762 110.9632 110.971 111.5705 107.5768 107.7928 107.7948 104.3913 110.5942 110.1974 110.2814 110.4497 110.7579 120.5003 117.6614 121.815 116.0854 120.9403 122.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 6 6 45 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 4 4 4 5 5 5 6 6 6 16 16 16 18 18 18 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 17 17 17 17 17 17 17 17 17 20 20 20 16 16 16 18 18 18 19 19 19 14 37 38 42 43 44 20 45 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 4 37 38 4 37 38 4 37 38 39 40 41 39 40 41 39 40 41 1 2 1 -49.563 52.1955 177.8043 177.2045 70.025 -52.8039 100.7551 -154.6175 -26.6523 -151.9784 87.3962 -31.3116 176.2244 57.6234 -65.173 -154.0761 27.6483 179.7794 -58.1506 57.6889 57.7165 179.7865 -64.374 -58.1182 63.9518 179.7913 179.2957 57.1846 -58.6845 -58.6075 179.2814 63.4123 57.2102 -64.9009 179.23 179.6022 57.5131 -58.2868 57.518 -64.5711 179.6289 -58.2858 179.6251 63.8252 179.3618 57.7888 -58.6909 -58.6298 179.7972 63.3175 57.4041 -64.1689 179.3514 179.8193 -58.1216 57.7555 -58.0748 63.9842 179.8614 57.7075 179.7665 -64.3563 176.5249 -60.663 56.5554 -61.64 61.172 178.3905 54.6127 177.4247 -65.3568 179.7856 57.6285 -58.0595 57.6562 -64.5008 179.8111 -58.0723 179.7707 64.0827 66.8798 -176.4848 -52.1218 -56.6212 60.0142 -175.6227 -171.5449 -54.9095 69.4536 59.7341 -59.8154 179.9554 -178.3391 62.1114 -58.1178 -62.185 178.2655 58.0364 -175.9787 2.8825 2.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0164609999998 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5.323168 4.225299 5.292234 2.577998 3.961584 1.544696 5.160149 0.000000 9.120127 8.875643 10.485616 9.343270 11.747304 10.072418 10.976510 3.965470 2.582644 5.163791 1.545372 6.507455 0.000000 6.898898 5.200302 3.992022 2.436011 4.592578 4.310258 5.149902 3.955122 5.152316 2.571169 6.500149 1.544250 7.734955 0.000000 9.494078 9.594141 11.521797 10.512162 12.857898 10.992210 11.913779 5.165064 3.966315 6.511165 2.582902 7.743033 1.545942 9.067025 0.000000 6.553116 4.768410 2.786673 1.511176 3.100021 3.233638 4.168833 5.150626 6.491578 3.944316 7.732459 2.573293 9.059535 1.527109 10.315148 0.000000 11.032210 11.074256 12.957652 11.874785 14.267652 12.477989 13.358316 6.506776 5.159481 7.740625 3.961546 9.068948 2.576841 10.311784 1.544094 11.628635 0.000000 6.935872 5.866120 2.756801 4.059167 1.486064 3.227140 3.440514 9.038516 10.541179 8.183316 11.512334 6.650652 12.985921 6.022463 14.025866 4.518432 15.471454 0.000000 2.753401 2.774391 2.749538 3.650750 3.928844 1.402586 3.150444 6.056112 7.581770 5.899324 8.126607 4.543611 9.670636 5.049970 10.428334 4.280300 11.951459 4.341747 0.000000 1.801353 1.795412 3.971036 4.587495 5.026970 2.392442 4.484299 5.749602 7.217020 5.846584 7.593007 4.665136 9.128776 5.444557 9.776546 4.906609 11.308209 5.415830 1.352902 0.000000 5.820560 5.590314 6.281657 5.262034 7.656749 6.004628 6.724126 1.109894 2.180279 2.179497 2.809746 2.810796 4.254744 4.243901 5.282848 5.290515 6.688657 8.870139 5.662113 5.440208 0.000000 5.691092 4.780079 6.611842 5.644934 7.757279 5.965298 7.373501 1.110116 2.179946 2.180343 2.812369 2.800747 4.252137 4.244327 5.283788 5.256908 6.685208 8.910164 5.714301 5.188818 1.775414 0.000000 8.207188 7.164450 8.528182 7.231591 9.552744 8.175265 9.314088 2.180158 1.110389 2.811547 2.180040 4.247683 2.808008 5.271587 4.252784 6.654997 5.273229 10.850541 8.104678 7.689212 3.095769 2.534019 0.000000 8.300922 7.730589 8.274433 6.935457 9.470357 8.204619 8.808976 2.180374 1.110356 2.808210 2.180087 4.252903 2.814089 5.268531 4.254965 6.679639 5.280012 10.817221 8.069567 7.863341 2.537611 3.095753 1.776147 0.000000 7.461265 5.852137 6.440247 5.022257 7.237411 6.271618 7.450534 2.179938 2.803588 1.110652 4.249127 2.181840 5.274295 2.805593 6.685513 4.214066 7.811290 8.587160 6.568759 6.432831 3.095129 2.540597 2.576105 3.120899 0.000000 7.541399 6.513605 6.081279 4.570339 7.111702 6.288841 6.788470 2.179655 2.815197 1.110255 4.254481 2.180616 5.288211 2.794638 6.693836 4.241737 7.826133 8.526868 6.502545 6.617529 2.529372 3.095458 3.145125 2.585301 1.777013 0.000000 7.129565 6.837499 9.036295 8.099374 10.284742 8.356390 9.604578 2.807865 2.180381 4.251918 1.110330 5.272826 2.179902 6.679131 2.812433 7.801882 4.250038 11.408011 7.869095 7.171554 3.127010 2.580863 2.538258 3.095809 4.446666 4.788107 0.000000 7.249350 7.438360 8.805960 7.843413 10.216294 8.394758 9.124918 2.813755 2.180201 4.253463 1.110217 5.283168 2.180093 6.681531 2.809849 7.829067 4.250690 11.384995 7.843717 7.369047 2.584563 3.141269 3.095620 2.533075 4.784793 4.442746 1.775700 0.000000 5.334649 4.514814 3.837954 2.689049 5.119960 3.864782 4.534340 2.807344 4.254105 2.180387 5.281048 1.107003 6.692832 2.174010 7.826382 2.832066 9.205800 6.407465 3.986363 4.259938 2.584308 3.119595 4.785821 4.454805 3.096353 2.538236 5.449467 5.168837 0.000000 5.231662 3.501917 4.385034 3.398814 5.291053 3.840349 5.477922 2.813427 4.250264 2.180961 5.282787 1.110357 6.686593 2.181372 7.825328 2.785129 9.198311 6.486340 4.100592 3.976357 3.147603 2.578522 4.434807 4.787781 2.533269 3.096935 5.159339 5.472717 1.777825 0.000000 9.616490 9.045915 10.836104 9.632244 11.982491 10.381478 11.464853 4.253440 2.813943 5.283902 2.180969 6.685357 1.110377 7.815525 2.179833 9.177081 2.801387 13.236445 10.082726 9.502456 4.788974 4.442064 2.582115 3.142524 5.158217 5.473871 2.534897 3.096249 7.042625 6.803860 0.000000 9.707400 9.508690 10.643742 9.416296 11.922386 10.411984 11.065439 4.255868 2.811274 5.282526 2.181139 6.691586 1.110403 7.814946 2.179815 9.198049 2.804621 13.215557 10.063244 9.653158 4.453069 4.788874 3.128420 2.585830 5.449279 5.171129 3.096286 2.537874 6.826363 7.043114 1.775997 0.000000 7.615360 6.191850 4.317175 2.627271 4.958832 4.993828 5.258112 4.266411 5.305512 2.833012 6.707228 2.189477 7.850230 1.107145 9.226739 2.158200 10.407561 6.438728 5.708649 6.239190 4.445698 4.798664 5.495984 5.187071 3.173153 2.601820 7.056807 6.822902 2.522737 3.102207 7.981978 7.772868 0.000000 7.586101 5.540810 4.860747 3.388599 5.188862 5.030203 6.137556 4.246548 5.265063 2.796320 6.679515 2.187255 7.807799 1.110583 9.194610 2.134821 10.363988 6.574560 5.840252 6.096436 4.781599 4.452148 5.147876 5.432062 2.571832 3.103148 6.812714 7.033442 3.095710 2.554331 7.729952 7.922163 1.778289 0.000000 9.089042 9.162573 11.529273 10.614118 12.833253 10.834867 11.978338 5.277648 4.251134 6.686857 2.807113 7.814915 2.178357 9.193027 1.109333 10.363791 2.182049 13.935949 10.223692 9.447879 5.453168 5.160563 4.445828 4.786285 6.810756 7.041915 2.579705 3.126876 7.936504 7.739002 2.535027 3.093621 9.480661 9.289466 0.000000 9.191340 9.624464 11.353265 10.422499 12.781357 10.868958 11.601681 5.282902 4.251338 6.688326 2.810337 7.823582 2.178206 9.195336 1.109260 10.385677 2.182027 13.920613 10.209907 9.604934 5.165036 5.465535 4.784522 4.442054 7.035461 6.811445 3.136576 2.580480 7.749277 7.953712 3.093492 2.531995 9.307866 9.452175 1.774460 0.000000 7.532445 5.638354 3.215872 2.110633 2.988520 3.923076 4.590963 6.090703 7.345746 4.766600 8.661186 3.541438 9.927368 2.202372 11.237748 1.103324 12.503681 4.389845 5.123942 5.834610 6.283903 6.241835 7.428563 7.461413 4.898032 4.939775 8.767015 8.800285 3.856425 3.795917 9.988951 10.015636 2.533374 2.471803 11.316320 11.342871 0.000000 5.943431 3.837424 2.846243 2.144698 3.042077 2.675939 4.361273 5.257612 6.661369 4.231733 7.797353 2.795827 9.175235 2.191350 10.358268 1.106374 11.714049 4.267268 3.760974 4.216020 5.450691 5.127773 6.775458 7.021839 4.418763 4.774539 7.708537 7.932821 3.128480 2.549299 9.257095 9.442975 3.093333 2.554552 10.288152 10.459233 1.809816 0.000000 11.547250 11.618586 13.122330 11.970780 14.449846 12.788145 13.466041 6.725738 5.317518 7.860809 4.284946 9.241104 2.843136 10.412630 2.198026 11.776616 1.106569 15.701290 12.303000 11.765370 6.852446 7.074208 5.490947 5.203737 7.971583 7.789020 4.815109 4.476044 9.341044 9.498211 3.161983 2.617926 10.390705 10.491739 3.108358 2.548392 12.614486 11.963512 0.000000 11.465513 11.236786 13.276333 12.139604 14.496592 12.759389 13.794312 6.722162 5.318046 7.860257 4.283287 9.234342 2.843890 10.411290 2.198125 11.757846 1.106569 15.715452 12.314791 11.636908 7.073989 6.840316 5.197409 5.503099 7.773512 7.993371 4.470439 4.814140 9.498458 9.318570 2.615295 3.168239 10.547498 10.345239 2.548025 3.108372 12.591168 11.813882 1.785650 0.000000 11.418233 11.657065 13.709226 12.705748 15.060449 13.163297 14.052867 7.361982 6.099774 8.671443 4.781667 9.939108 3.540562 11.237740 2.205021 12.509738 1.105686 16.219866 12.547046 11.846845 7.466293 7.465021 6.264315 6.268816 8.783327 8.794771 4.939582 4.938693 10.021549 10.017346 3.818748 3.820690 11.362267 11.325077 2.530926 2.530417 13.418218 12.553360 1.787398 1.787420 0.000000 7.918279 6.582128 3.641577 4.688822 2.056399 4.143212 4.415280 9.721507 11.192739 8.755181 12.240361 7.250115 13.684580 6.441541 14.781573 4.916594 16.200450 1.099258 5.342917 6.341925 9.640983 9.599045 11.421101 11.455489 9.054050 9.080984 12.140182 12.180655 7.129887 7.093041 13.870309 13.904402 6.837912 6.854700 14.694636 14.731031 4.556183 4.689597 16.424126 16.391810 16.982758 0.000000 7.149860 6.526726 2.992225 4.446911 2.140351 3.712385 3.133097 9.533814 11.039128 8.733545 11.965019 7.212741 13.447213 6.644791 14.449619 5.194326 15.906335 1.103918 4.607482 5.798502 9.248831 9.467213 11.437679 11.257252 9.240429 8.997181 11.907533 11.743334 6.820509 7.137779 13.774616 13.632008 6.941028 7.309583 14.397260 14.265634 5.103328 5.074481 16.098782 16.216717 16.631467 1.807835 0.000000 6.255911 5.156528 3.045463 4.434279 2.135183 2.866916 3.787309 8.952910 10.478928 8.228474 11.355735 6.686370 12.855715 6.249602 13.823646 4.782927 15.295674 1.103673 3.857322 4.772418 8.799287 8.694380 10.776300 10.861175 8.614561 8.701008 11.149016 11.240244 6.464699 6.348082 13.096701 13.173764 6.819337 6.769035 13.649929 13.728564 4.828374 4.288471 15.599321 15.530149 16.001076 1.809482 1.816687 0.000000 2.922692 3.795069 2.896083 3.961149 4.243592 2.144504 2.700727 6.526630 8.021108 6.434566 8.497402 5.132519 10.031890 5.644351 10.731622 4.896621 12.256630 4.557494 1.096896 2.144337 5.966036 6.300231 8.656204 8.417846 7.220368 6.909382 8.317866 8.080669 4.383567 4.865981 10.543801 10.358200 6.141421 6.544478 10.584324 10.405194 5.702766 4.565783 12.555710 12.705726 12.817552 5.632470 4.558639 4.189355 0.000000 0.3100800 0.0825218 0.0709135 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= 253 254 255 255 255 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 79893 LenC2= 12367 LenP2D= 35864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.36D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2070.56372179122 -2070.03777543677 0.525946354447 -2070.99047877247 -0.952703335697 -2071.16196793303 -0.171489160564 -2071.23197421568 -0.070006282644 -2071.24300067008 -0.011026454397 -2071.24457506115 -0.001574391074 -2071.24477923180 -0.000204170654 -2071.24486673945 -0.000087507650 -2071.24540623684 -0.000539497382 -2071.24540549257 0.000000744269 -2071.24540693087 -0.000001438304 -2071.24540700984 -0.000000078970 -2071.24540707290 -0.000000063061 -2071.24540707532 -0.000000002423 -2071.24540707544 -0.000000000119 -2071.24540707548 -0.000000000039 -2071.24540707552 -0.000000000037 -2071.24540708 18 2.065333622067e+03 -9.085396256686e+03 2.850141488054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10343058e-01 -2.60651842e-01 1.05215917e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 15 8 8 8 8 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 1 1 1 1 1 -0.005388524 -0.022381115 -0.050584905 -0.029657624 -0.014260063 0.043239070 -0.050880511 0.011217468 0.059043652 0.000714209 0.025994915 -0.000540721 0.009360300 -0.001385477 0.025191474 -0.010772621 -0.004516706 0.002613649 0.088378413 -0.008188929 -0.096706607 -0.002048870 0.005244048 -0.003002124 0.002315788 -0.006037518 0.001421217 0.002888505 -0.005107491 0.001809552 -0.002170053 0.005798127 -0.001750595 -0.001304341 -0.001498856 -0.006020386 0.000932855 -0.006168222 0.001114979 -0.004972079 0.003635469 0.002482322 -0.001095418 0.000129790 -0.000355128 -0.003573210 0.028109753 0.011777664 -0.004532828 -0.004238268 -0.000091238 0.007072134 -0.012573555 0.020367169 -0.010287100 -0.009176932 -0.010147369 0.025975826 0.020580328 -0.007461962 -0.000553641 0.000961220 -0.000591554 -0.000340207 0.000335489 0.002432717 -0.000505584 0.000594917 0.002122052 0.000378241 -0.000242113 -0.001925000 -0.000939633 0.001138055 0.002156710 0.000390438 -0.000200305 -0.001803934 -0.000368073 0.000232629 0.002166918 0.000235492 -0.000247246 -0.001828878 -0.002819519 0.005936955 0.004237593 -0.000949286 0.000942556 0.002993098 -0.000425258 0.000532091 0.002213864 0.000364924 -0.000224608 -0.002156763 0.001909034 -0.000675211 0.003625311 -0.000819538 -0.001075606 0.001829653 0.000619942 0.000506689 0.001344218 0.000955495 0.000166303 -0.001090424 -0.004811257 -0.003736817 0.003322897 -0.000040409 0.000614433 -0.002354520 0.000048839 0.002672871 -0.006294695 -0.001774219 0.004642204 0.004828068 -0.004765724 -0.005398774 0.000195588 0.002365015 -0.006202707 -0.001527930 0.001889495 -0.000711909 -0.003149833 -0.000555596 -0.004522520 -0.002283785 -0.000443820 -0.001215363 -0.000861082 0.096706607 0.016053059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2071.29602067904 -2071.29603741737 -0.000016738333 -2071.29603698056 0.000000436813 -2071.29603752968 -0.000000549122 -2071.29603753777 -0.000000008094 -2071.29603755044 -0.000000012666 -2071.29603755096 -0.000000000526 -2071.29603755100 -0.000000000034 -2071.29603755104 -0.000000000044 -2071.29603755 9 2.063563776624e+03 -8.833932246533e+03 2.725725782933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731266 -100.730517 -76.540334 -18.829680 -18.819437 -18.815038 -18.774259 -10.015572 -9.992048 -9.969849 -9.968617 -9.906137 -9.890586 -9.887962 -9.884005 -9.884001 -9.883102 -9.881845 -9.881589 -9.875998 -9.209951 -9.209144 -7.036458 -7.035528 -7.021605 -7.021308 -7.020886 -7.020556 -6.509390 -4.725898 -4.725526 -4.725164 -1.013132 -0.971007 -0.952646 -0.907264 -0.840584 -0.774770 -0.736178 -0.720544 -0.700869 -0.693590 -0.668708 -0.660223 -0.627073 -0.589022 -0.571847 -0.545405 -0.523103 -0.518367 -0.508814 -0.505573 -0.500907 -0.483239 -0.453601 -0.430105 -0.428265 -0.423552 -0.420549 -0.416574 -0.408394 -0.399670 -0.388823 -0.384714 -0.382849 -0.373594 -0.357721 -0.356481 -0.350297 -0.344817 -0.328572 -0.328189 -0.322285 -0.320784 -0.311400 -0.305330 -0.304287 -0.297867 -0.296549 -0.293036 -0.289019 -0.283097 -0.282124 -0.280081 -0.273905 -0.273307 -0.270895 -0.269197 -0.268060 -0.262637 -0.253145 -0.218814 -0.088977 -0.058574 -0.046949 -0.023185 -0.003243 0.010065 0.036040 0.065753 0.079966 0.083730 0.089071 0.093506 0.094243 0.103987 0.108979 0.112172 0.121334 0.129450 0.134445 0.138322 0.143775 0.150002 0.155211 0.157643 0.162382 0.164807 0.166003 0.169437 0.175150 0.179352 0.182670 0.185665 0.188247 0.197796 0.198486 0.200127 0.209353 0.215744 0.222312 0.225726 0.234606 0.237185 0.238097 0.245345 0.246281 0.254023 0.262822 0.265187 0.281002 0.282231 0.288968 0.295363 0.298616 0.304320 0.306546 0.310736 0.311493 0.319684 0.325167 0.338018 0.343908 0.350776 0.356011 0.362420 0.370452 0.381857 0.383914 0.389131 0.402170 0.412852 0.421001 0.427401 0.444938 0.454024 0.463069 0.471208 0.481324 0.490531 0.494677 0.504704 0.513823 0.518576 0.540911 0.542766 0.553366 0.558153 0.565135 0.585021 0.599548 0.634993 0.641965 0.652183 0.660257 0.678281 0.686104 0.693781 0.709508 0.726999 0.742285 0.752239 0.771913 0.779628 0.812501 0.825344 0.842345 0.849807 0.862196 0.882785 0.891705 0.916463 0.939096 0.952125 0.958693 0.972933 0.978109 0.982058 0.990064 0.996861 1.010358 1.020649 1.028186 1.031812 1.041015 1.047871 1.059801 1.082525 1.085430 1.087020 1.107944 1.122891 1.125400 1.132407 1.144400 1.153419 1.169910 1.174547 1.178551 1.186307 1.194039 1.213420 1.232495 1.288023 1.301628 1.370826 1.458390 1.493119 1.502169 1.552843 1.606405 1.767913 4.619013 4.635487 4.718353 5.845128 5.857608 5.862351 5.863868 5.887736 5.893628 6.217665 8.646958 8.811640 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0.81436 0.72499 0.68405 0.87134 0.91231 0.91470 0.14633 0.22348 0.23078 1.17439 0.81438 0.75143 0.67977 0.72202 0.91360 0.98595 0.07799 0.16405 0.19662 1.17442 0.81437 0.76766 0.34638 0.83671 0.80485 0.91249 0.10407 -0.00694 0.11843 1.17448 0.81418 0.74128 0.72302 0.90478 0.86948 0.74722 0.22201 0.13730 0.02724 0.51354 0.28973 0.51356 0.29167 0.51383 0.29569 0.51375 0.29418 0.51381 0.29971 0.51353 0.29187 0.51358 0.29631 0.51359 0.29556 0.51223 0.26481 0.51262 0.29606 0.51359 0.29945 0.51354 0.29876 0.51063 0.26302 0.50929 0.28753 0.51415 0.29088 0.51416 0.29041 0.51478 0.24335 0.51202 0.25561 0.51096 0.27943 0.51098 0.27974 0.51141 0.27345 0.51066 0.24052 0.51033 0.24319 0.51044 0.24104 0.50053 0.20719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl P O O O O 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 H H H H H 0.033720 0.033472 1.408908 -0.509490 -0.507709 -0.497129 -0.587949 -0.384530 -0.380631 -0.372232 -0.372775 -0.366035 -0.353086 -0.391047 -0.356611 -0.276001 -0.696605 -0.480184 0.127559 -0.360990 0.196739 0.194768 0.190484 0.192068 0.186481 0.194598 0.190112 0.190856 0.222962 0.191324 0.186961 0.187695 0.226356 0.203179 0.194962 0.195433 0.241874 0.232372 0.209611 0.209284 0.215130 0.248818 0.246480 0.248521 0.292281 0.00000 4.80512397e-01 2.46192689e-01 1.12187274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2213 0.6258 2.8515 3.1646 -126.6270 -149.6758 -148.8445 -2.4991 9.5235 7.4501 15.0888 -7.9601 -7.1288 -2.4991 9.5235 7.4501 171.7408 109.5161 67.6944 -28.4508 17.4167 48.9017 -43.2872 21.6319 19.2027 25.1611 -14678.8733 -3282.0306 -1037.3835 -19.2190 369.3011 -11.5905 -216.9594 288.5751 -202.7287 -3231.2498 -2900.7169 -691.4835 -23.4603 89.7065 -47.0966 0 -2071.2960376 3.655E-9 1.294E-5 11.2181594,-5.9181032,-5.3000561,-1.8579846,7.0804885,5.5389688 C01 [X(C13H25Cl2O4P1)] 0.4805124 0.2461927 1.1218727 @ 0.000006521 0.000027407 0.000024174 -0.000011412 -0.000005191 0.000043752 -0.000002703 0.000032640 0.000009389 -0.000002256 0.000000365 -0.000009701 -0.000013062 -0.000044681 -0.000021418 -0.000008915 -0.000021754 -0.000023242 0.000013201 -0.000000064 0.000017079 0.000007945 0.000008432 0.000005589 -0.000009799 0.000000221 -0.000009493 -0.000002869 0.000000027 -0.000006424 0.000007899 0.000008701 0.000002005 0.000002035 -0.000002288 0.000001788 -0.000006630 -0.000001366 -0.000007391 -0.000002732 -0.000015889 0.000016814 0.000010442 0.000009727 0.000002666 -0.000006966 -0.000003246 0.000003259 -0.000004038 0.000010790 -0.000000889 0.000002549 0.000017602 -0.000008266 0.000022582 0.000007704 0.000034714 -0.000015709 -0.000040281 -0.000083096 0.000001691 -0.000002418 -0.000002644 0.000000253 -0.000004891 -0.000001314 0.000003690 0.000002783 0.000003106 0.000000114 -0.000000367 0.000001882 -0.000000035 0.000000882 0.000002446 -0.000000519 -0.000000451 0.000002617 -0.000000724 0.000001765 -0.000001657 -0.000001671 0.000000927 -0.000000362 0.000005530 0.000001696 -0.000000843 -0.000009484 0.000002087 -0.000001553 0.000002088 0.000003625 0.000001358 -0.000000931 0.000003266 0.000000344 -0.000005104 0.000000300 -0.000000947 0.000006814 0.000002657 0.000000343 -0.000003669 0.000002516 -0.000003011 -0.000002751 0.000003482 -0.000001475 0.000004793 0.000001127 0.000006063 0.000019047 0.000001485 -0.000005865 0.000000444 0.000003561 -0.000000793 -0.000000381 0.000004847 -0.000001757 -0.000001523 0.000004934 -0.000001824 0.000001552 -0.000008882 0.000004409 -0.000001940 -0.000006869 0.000005008 0.000000733 -0.000002826 0.000004994 -0.000004103 -0.000004093 0.000000165 322.0164609999998 AuxInfo=1/0/N:17,18,15,13,11,9,8,10,12,14,16,19,20,1,2,7,5,4,6,3/E:(14,15)/CRV:12.3,13.3,16.1,20.4/rA:45ClClP4OOOO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s11;s12;s13;s4s14;s15;s5;s6;s1s2s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000211508 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H25Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.0164609999998 0 1 AuxInfo=1/0/N:17,18,15,13,11,9,8,10,12,14,16,19,20,1,2,7,5,4,6,3/E:(14,15)/CRV:12.3,13.3,16.1,20.4/rA:45ClClP4OOOO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s11;s12;s13;s4s14;s15;s5;s6;s1s2s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22298.inp" -scrdir="/scratch/" chk=000211508-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 000211508 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 35 35 31 16 16 16 16 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 1 1 1 1 1 34.9688527 34.9688527 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000037 0.082043 0.025744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.3467182271 274 616 274 92 92 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0164609999998 AuxInfo=1/0/N:17,18,15,13,11,9,8,10,12,14,16,19,20,1,2,7,5,4,6,3/E:(14,15)/CRV:12.3,13.3,16.1,20.4/rA:45ClClP4OOOO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s11;s12;s13;s4s14;s15;s5;s6;s1s2s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051651 0.000000 5.464171 4.733648 0.000000 6.097068 5.009979 1.694455 0.000000 6.663392 5.403092 1.713326 2.645875 0.000000 4.064285 3.057014 1.781368 2.756593 2.638536 0.000000 5.586954 5.692075 1.581391 2.779125 2.859167 2.808188 0.000000 6.300937 5.551002 6.584213 5.437248 7.786444 6.232003 7.251615 0.000000 7.613591 6.942293 8.076613 6.841755 9.254449 7.775671 8.704683 1.545230 0.000000 6.790006 5.562797 5.820973 4.436960 6.830537 5.729250 6.666390 1.545237 2.581150 0.000000 7.632454 7.400877 9.020623 7.959507 10.310167 8.553459 9.517098 2.582165 1.545472 3.964641 0.000000 5.868720 4.485519 4.325975 3.025855 5.323167 4.225299 5.292234 2.577998 3.961584 1.544697 5.160149 0.000000 9.120126 8.875644 10.485615 9.343270 11.747304 10.072419 10.976510 3.965470 2.582644 5.163792 1.545372 6.507456 0.000000 6.898898 5.200302 3.992021 2.436011 4.592577 4.310257 5.149901 3.955122 5.152316 2.571169 6.500149 1.544250 7.734956 0.000000 9.494077 9.594141 11.521796 10.512162 12.857897 10.992210 11.913778 5.165064 3.966315 6.511165 2.582902 7.743033 1.545941 9.067025 0.000000 6.553116 4.768411 2.786673 1.511176 3.100020 3.233638 4.168833 5.150626 6.491578 3.944316 7.732459 2.573293 9.059535 1.527108 10.315147 0.000000 11.032209 11.074256 12.957652 11.874785 14.267651 12.477990 13.358315 6.506776 5.159481 7.740625 3.961546 9.068948 2.576841 10.311784 1.544094 11.628635 0.000000 6.935872 5.866120 2.756801 4.059166 1.486065 3.227140 3.440514 9.038516 10.541179 8.183316 11.512334 6.650652 12.985921 6.022462 14.025866 4.518432 15.471454 0.000000 2.753401 2.774392 2.749537 3.650750 3.928843 1.402586 3.150443 6.056112 7.581770 5.899323 8.126606 4.543610 9.670635 5.049969 10.428333 4.280300 11.951458 4.341747 0.000000 1.801353 1.795411 3.971035 4.587494 5.026969 2.392442 4.484299 5.749602 7.217020 5.846584 7.593007 4.665135 9.128776 5.444556 9.776545 4.906608 11.308209 5.415830 1.352902 0.000000 5.820559 5.590314 6.281657 5.262035 7.656748 6.004628 6.724125 1.109895 2.180280 2.179498 2.809746 2.810796 4.254744 4.243901 5.282848 5.290514 6.688657 8.870139 5.662112 5.440207 0.000000 5.691091 4.780079 6.611841 5.644934 7.757278 5.965299 7.373501 1.110116 2.179946 2.180344 2.812368 2.800747 4.252137 4.244327 5.283788 5.256908 6.685208 8.910164 5.714301 5.188818 1.775414 0.000000 8.207189 7.164451 8.528182 7.231592 9.552744 8.175266 9.314088 2.180159 1.110389 2.811547 2.180040 4.247684 2.808008 5.271588 4.252784 6.654997 5.273228 10.850541 8.104678 7.689213 3.095770 2.534020 0.000000 8.300921 7.730589 8.274433 6.935457 9.470356 8.204619 8.808975 2.180373 1.110356 2.808210 2.180086 4.252903 2.814089 5.268531 4.254965 6.679638 5.280012 10.817221 8.069567 7.863341 2.537611 3.095753 1.776147 0.000000 7.461265 5.852137 6.440247 5.022257 7.237410 6.271618 7.450534 2.179938 2.803588 1.110652 4.249126 2.181841 5.274295 2.805594 6.685513 4.214065 7.811290 8.587160 6.568759 6.432830 3.095129 2.540597 2.576106 3.120899 0.000000 7.541399 6.513606 6.081279 4.570339 7.111702 6.288841 6.788470 2.179655 2.815198 1.110255 4.254481 2.180616 5.288211 2.794638 6.693837 4.241736 7.826133 8.526868 6.502544 6.617529 2.529373 3.095458 3.145126 2.585301 1.777013 0.000000 7.129564 6.837499 9.036295 8.099373 10.284741 8.356390 9.604577 2.807864 2.180381 4.251918 1.110329 5.272826 2.179902 6.679131 2.812433 7.801881 4.250038 11.408011 7.869094 7.171554 3.127010 2.580863 2.538258 3.095808 4.446665 4.788107 0.000000 7.249349 7.438360 8.805959 7.843413 10.216293 8.394758 9.124917 2.813755 2.180200 4.253463 1.110217 5.283167 2.180093 6.681531 2.809849 7.829066 4.250690 11.384995 7.843717 7.369047 2.584562 3.141269 3.095620 2.533074 4.784793 4.442746 1.775699 0.000000 5.334649 4.514814 3.837954 2.689049 5.119960 3.864782 4.534340 2.807345 4.254105 2.180388 5.281048 1.107003 6.692833 2.174010 7.826382 2.832066 9.205800 6.407465 3.986363 4.259938 2.584309 3.119596 4.785821 4.454805 3.096353 2.538236 5.449467 5.168837 0.000000 5.231661 3.501917 4.385034 3.398813 5.291053 3.840350 5.477921 2.813428 4.250264 2.180961 5.282786 1.110357 6.686594 2.181372 7.825328 2.785129 9.198310 6.486340 4.100591 3.976356 3.147603 2.578522 4.434808 4.787781 2.533269 3.096936 5.159338 5.472717 1.777825 0.000000 9.616490 9.045915 10.836104 9.632244 11.982490 10.381478 11.464853 4.253439 2.813943 5.283902 2.180970 6.685357 1.110377 7.815526 2.179832 9.177080 2.801387 13.236445 10.082725 9.502456 4.788975 4.442064 2.582115 3.142524 5.158217 5.473871 2.534897 3.096249 7.042625 6.803860 0.000000 9.707400 9.508691 10.643742 9.416296 11.922385 10.411984 11.065439 4.255868 2.811274 5.282526 2.181140 6.691587 1.110404 7.814946 2.179814 9.198049 2.804621 13.215557 10.063243 9.653158 4.453069 4.788874 3.128420 2.585831 5.449280 5.171129 3.096286 2.537873 6.826363 7.043114 1.775997 0.000000 7.615359 6.191850 4.317175 2.627272 4.958831 4.993828 5.258112 4.266410 5.305512 2.833011 6.707228 2.189476 7.850230 1.107144 9.226738 2.158200 10.407560 6.438728 5.708648 6.239189 4.445698 4.798664 5.495984 5.187071 3.173153 2.601819 7.056806 6.822901 2.522737 3.102207 7.981977 7.772868 0.000000 7.586101 5.540810 4.860747 3.388599 5.188861 5.030203 6.137556 4.246548 5.265063 2.796320 6.679514 2.187255 7.807799 1.110584 9.194610 2.134820 10.363987 6.574560 5.840251 6.096435 4.781599 4.452148 5.147876 5.432062 2.571832 3.103148 6.812714 7.033441 3.095710 2.554331 7.729952 7.922163 1.778289 0.000000 9.089042 9.162573 11.529272 10.614117 12.833252 10.834867 11.978338 5.277648 4.251134 6.686857 2.807113 7.814914 2.178357 9.193027 1.109333 10.363790 2.182049 13.935948 10.223691 9.447879 5.453168 5.160563 4.445828 4.786285 6.810756 7.041915 2.579705 3.126875 7.936504 7.739002 2.535027 3.093621 9.480660 9.289465 0.000000 9.191341 9.624465 11.353265 10.422500 12.781357 10.868959 11.601681 5.282903 4.251339 6.688327 2.810338 7.823583 2.178206 9.195336 1.109260 10.385678 2.182027 13.920614 10.209907 9.604934 5.165037 5.465535 4.784523 4.442055 7.035461 6.811446 3.136577 2.580481 7.749277 7.953713 3.093493 2.531995 9.307866 9.452176 1.774460 0.000000 7.532445 5.638355 3.215872 2.110632 2.988520 3.923076 4.590963 6.090704 7.345746 4.766600 8.661186 3.541438 9.927369 2.202372 11.237748 1.103324 12.503681 4.389845 5.123942 5.834610 6.283904 6.241835 7.428563 7.461413 4.898032 4.939774 8.767015 8.800285 3.856426 3.795917 9.988952 10.015637 2.533374 2.471803 11.316320 11.342872 0.000000 5.943431 3.837425 2.846243 2.144697 3.042077 2.675940 4.361273 5.257612 6.661369 4.231732 7.797353 2.795826 9.175235 2.191349 10.358267 1.106374 11.714049 4.267268 3.760974 4.216020 5.450691 5.127773 6.775458 7.021839 4.418762 4.774539 7.708537 7.932821 3.128480 2.549299 9.257095 9.442975 3.093332 2.554552 10.288151 10.459233 1.809816 0.000000 11.547249 11.618586 13.122330 11.970780 14.449845 12.788145 13.466040 6.725738 5.317518 7.860809 4.284946 9.241104 2.843135 10.412630 2.198026 11.776615 1.106569 15.701290 12.302999 11.765370 6.852446 7.074208 5.490946 5.203737 7.971582 7.789020 4.815109 4.476044 9.341044 9.498211 3.161983 2.617926 10.390704 10.491738 3.108358 2.548392 12.614486 11.963512 0.000000 11.465513 11.236786 13.276334 12.139604 14.496592 12.759390 13.794312 6.722162 5.318046 7.860257 4.283287 9.234343 2.843890 10.411291 2.198125 11.757846 1.106569 15.715452 12.314791 11.636908 7.073989 6.840316 5.197409 5.503100 7.773512 7.993372 4.470439 4.814141 9.498458 9.318570 2.615296 3.168239 10.547498 10.345239 2.548026 3.108372 12.591168 11.813882 1.785650 0.000000 11.418233 11.657065 13.709226 12.705748 15.060448 13.163298 14.052866 7.361982 6.099774 8.671443 4.781667 9.939108 3.540562 11.237740 2.205021 12.509738 1.105686 16.219866 12.547046 11.846845 7.466293 7.465021 6.264315 6.268816 8.783327 8.794771 4.939583 4.938693 10.021549 10.017346 3.818748 3.820690 11.362266 11.325077 2.530927 2.530417 13.418218 12.553360 1.787397 1.787421 0.000000 7.918279 6.582127 3.641578 4.688822 2.056399 4.143211 4.415281 9.721507 11.192739 8.755181 12.240360 7.250115 13.684580 6.441541 14.781572 4.916595 16.200449 1.099257 5.342917 6.341925 9.640983 9.599044 11.421101 11.455489 9.054050 9.080984 12.140181 12.180655 7.129886 7.093040 13.870309 13.904401 6.837912 6.854700 14.694636 14.731032 4.556183 4.689597 16.424126 16.391810 16.982758 0.000000 7.149860 6.526726 2.992224 4.446910 2.140351 3.712384 3.133096 9.533814 11.039127 8.733545 11.965019 7.212740 13.447213 6.644790 14.449619 5.194326 15.906334 1.103918 4.607481 5.798501 9.248830 9.467212 11.437680 11.257251 9.240429 8.997181 11.907533 11.743334 6.820508 7.137778 13.774615 13.632008 6.941027 7.309583 14.397259 14.265634 5.103328 5.074480 16.098782 16.216717 16.631467 1.807836 0.000000 6.255911 5.156528 3.045464 4.434278 2.135183 2.866916 3.787309 8.952910 10.478928 8.228474 11.355735 6.686370 12.855715 6.249602 13.823646 4.782927 15.295674 1.103673 3.857322 4.772418 8.799287 8.694380 10.776301 10.861175 8.614561 8.701008 11.149016 11.240244 6.464699 6.348082 13.096702 13.173764 6.819337 6.769035 13.649929 13.728565 4.828374 4.288471 15.599321 15.530149 16.001077 1.809482 1.816688 0.000000 2.922692 3.795069 2.896083 3.961149 4.243592 2.144504 2.700727 6.526630 8.021109 6.434566 8.497402 5.132519 10.031891 5.644351 10.731622 4.896621 12.256630 4.557494 1.096895 2.144337 5.966036 6.300231 8.656204 8.417846 7.220368 6.909382 8.317866 8.080669 4.383567 4.865981 10.543801 10.358200 6.141421 6.544478 10.584324 10.405195 5.702766 4.565783 12.555710 12.705726 12.817552 5.632469 4.558639 4.189355 0.000000 C13H25Cl2O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0164609999998 AuxInfo=1/0/N:17,18,15,13,11,9,8,10,12,14,16,19,20,1,2,7,5,4,6,3/E:(14,15)/CRV:12.3,13.3,16.1,20.4/rA:45ClClP4OOOO1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;s8;s8;s9;s10;s11;s12;s13;s4s14;s15;s5;s6;s1s2s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3100800 0.0825218 0.0709135 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= 16653 NPrTT= 79893 LenC2= 12367 LenP2D= 35864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.36D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2070.62026057980 -2069.85195717002 0.768303409786 -2070.86699318488 -1.015036014861 -2071.04279869472 -0.175805509846 -2071.22008870262 -0.177290007891 -2071.27839631521 -0.058307612597 -2071.29343826606 -0.015041950845 -2071.29553640470 -0.002098138647 -2071.29591257285 -0.000376168144 -2071.29593690292 -0.000024330071 -2071.29594788271 -0.000010979795 -2071.29592846341 0.000019419308 -2071.29594973380 -0.000021270388 -2071.29595037352 -0.000000639727 -2071.29595051723 -0.000000143705 -2071.29595055114 -0.000000033910 -2071.29595055497 -0.000000003835 -2071.29595055526 -0.000000000289 -2071.29595055522 0.000000000045 -2071.29595056 19 2.063564087269e+03 -8.833932939751e+03 2.725726183700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133336. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.25D+02 5.56D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 7.43D+01 2.57D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.65D-01 1.04D-01. 134 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.85D-04 1.94D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 6.57D-08 2.32D-05. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 5.18D-12 3.09D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.04D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 618 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.793 24.521 198.359 7.901 -10.543 172.058 293.533 35.448 325.912 22.642 -17.421 343.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3473.400S 2017-11-19T17:19:42.000+01:00 -100.73126 -100.73052 -76.54033 -18.82969 -18.81942 -18.81503 -18.77424 -10.01556 -9.99205 -9.96986 -9.96861 -9.90613 -9.89058 -9.88796 -9.88400 -9.88400 -9.88310 -9.88184 -9.88159 -9.87600 -9.20994 -9.20915 -7.03645 -7.03553 -7.02160 -7.02130 -7.02089 -7.02056 -6.50939 -4.72589 -4.72552 -4.72516 -1.01313 -0.97101 -0.95264 -0.90726 -0.84058 -0.77477 -0.73618 -0.72054 -0.70087 -0.69359 -0.66871 -0.66023 -0.62707 -0.58902 -0.57185 -0.54540 -0.52310 -0.51837 -0.50881 -0.50557 -0.50091 -0.48324 -0.45360 -0.43010 -0.42826 -0.42355 -0.42055 -0.41657 -0.40839 -0.39967 -0.38882 -0.38471 -0.38285 -0.37359 -0.35772 -0.35648 -0.35030 -0.34482 -0.32857 -0.32818 -0.32228 -0.32078 -0.31140 -0.30533 -0.30428 -0.29786 -0.29655 -0.29303 -0.28902 -0.28310 -0.28212 -0.28008 -0.27390 -0.27330 -0.27089 -0.26918 -0.26806 -0.26263 -0.25314 -0.21882 -0.08897 -0.05857 -0.04695 -0.02318 -0.00324 0.01009 0.03607 0.06577 0.07997 0.08374 0.08906 0.09351 0.09425 0.10398 0.10898 0.11217 0.12133 0.12945 0.13444 0.13832 0.14378 0.15000 0.15520 0.15763 0.16238 0.16480 0.16600 0.16944 0.17515 0.17935 0.18267 0.18564 0.18825 0.19780 0.19849 0.20013 0.20935 0.21576 0.22231 0.22573 0.23459 0.23718 0.23810 0.24535 0.24628 0.25404 0.26281 0.26518 0.28100 0.28223 0.28896 0.29536 0.29862 0.30434 0.30655 0.31075 0.31151 0.31970 0.32518 0.33806 0.34390 0.35077 0.35603 0.36242 0.37045 0.38186 0.38392 0.38913 0.40218 0.41284 0.42101 0.42740 0.44493 0.45403 0.46307 0.47130 0.48133 0.49055 0.49468 0.50470 0.51383 0.51858 0.54092 0.54278 0.55337 0.55818 0.56515 0.58501 0.59955 0.63502 0.64200 0.65219 0.66025 0.67828 0.68611 0.69380 0.70948 0.72700 0.74229 0.75224 0.77192 0.77963 0.81248 0.82534 0.84234 0.84981 0.86220 0.88279 0.89171 0.91646 0.93910 0.95212 0.95870 0.97296 0.97811 0.98208 0.99007 0.99686 1.01036 1.02066 1.02817 1.03181 1.04102 1.04787 1.05980 1.08252 1.08543 1.08702 1.10795 1.12290 1.12540 1.13244 1.14441 1.15342 1.16989 1.17454 1.17856 1.18631 1.19404 1.21343 1.23250 1.28803 1.30163 1.37083 1.45839 1.49313 1.50218 1.55285 1.60644 1.76798 4.61900 4.63548 4.71838 5.84513 5.85759 5.86235 5.86388 5.88773 5.89363 6.21767 8.64696 8.81164 22.26683 22.46835 22.47829 22.52215 22.56319 22.59358 22.60997 22.62119 22.64499 22.66511 22.68090 22.69203 22.69560 41.41209 41.43485 41.47412 41.54159 166.57608 217.52629 217.71421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl P O O O O 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 H H H H H 0.033698 0.033374 1.409504 -0.509576 -0.507814 -0.497322 -0.588108 -0.384535 -0.380683 -0.372296 -0.372796 -0.365901 -0.353145 -0.391130 -0.356565 -0.275907 -0.696657 -0.480368 0.127566 -0.360917 0.196756 0.194770 0.190512 0.192082 0.186510 0.194612 0.190119 0.190877 0.222943 0.191273 0.186987 0.187711 0.226366 0.203190 0.194954 0.195434 0.241870 0.232331 0.209620 0.209299 0.215136 0.248865 0.246513 0.248552 0.292298 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 Cl Cl P O O O O C C C C C C C C C C C C C 0.033698 0.033374 1.409504 -0.509576 -0.507814 -0.497322 -0.588108 0.006990 0.001911 0.008825 0.008200 0.048315 0.021554 0.038426 0.033823 0.198295 -0.062602 0.263561 0.419865 -0.360917 0.00000 -4.54852303e-01 -4.56474568e-01 1.06540677e+00 2.28793303e+02 2.45208652e+01 1.98358534e+02 7.90097779e+00 -1.05425278e+01 1.72058059e+02 -6.7015 -2.9874 -1.5535 0.0001 0.0015 0.0029 3.9809 12.8563 20.5159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.4962 12.7107 20.4506 24.0048 28.1904 39.3619 42.0349 52.4385 64.6207 75.6863 87.1809 92.0710 110.9523 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