Gaussian 09 GINC-KIMIK2026 CBGUSER 000126489 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.0176219999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7275.inp" -scrdir="/scratch/" chk=000126489.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126489 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 16 7 8 10 17 16 17 28 29 30 31 12 13 18 19 14 20 21 15 22 23 16 24 25 17 26 27 1.6207 1.6212 1.5031 1.7794 1.6208 1.6205 1.5029 1.7801 1.2242 1.2229 0.9809 0.9809 0.9809 0.9808 1.5316 1.532 1.0967 1.0955 1.5251 1.097 1.0966 1.526 1.0969 1.0964 1.505 1.0952 1.0952 1.5072 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 6 6 9 7 7 7 8 8 10 1 1 2 2 12 12 12 13 13 18 11 11 11 14 14 20 11 11 11 15 15 22 12 12 12 16 16 24 13 13 13 17 17 26 1 1 3 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 8 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 17 17 17 6 9 16 9 16 16 8 10 17 10 17 17 28 29 30 31 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 3 14 14 4 15 15 101.7915 113.3796 106.3998 113.0697 106.9331 114.2571 101.7844 113.3162 107.1365 113.4198 106.5937 113.6551 118.8027 118.782 118.7961 118.8087 111.164 109.655 109.5513 109.6694 109.5334 107.1813 112.4798 109.3551 109.4511 109.5099 108.8681 107.0258 112.2604 109.3871 109.531 109.4877 108.9333 107.1048 112.5003 110.1848 110.3497 108.7226 107.6486 107.2598 112.6725 110.0759 110.3059 108.8735 107.5402 107.1891 117.0765 119.3196 123.5957 117.251 117.8183 124.9183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 16 5 9 16 5 5 6 6 9 9 8 10 17 7 10 17 7 7 8 8 10 10 13 13 13 18 18 18 19 19 19 12 12 12 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 12 12 24 24 25 25 13 13 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 5 5 5 6 6 6 16 16 16 16 16 16 7 7 7 8 8 8 17 17 17 17 17 17 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 17 17 17 17 17 17 28 28 28 29 29 29 3 14 3 14 3 14 30 30 30 31 31 31 4 15 4 15 4 15 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 1 3 1 3 1 3 2 4 2 4 2 4 -73.3597 48.3996 174.8266 73.4182 -48.5549 -175.171 115.1201 -65.8856 6.9237 -174.082 -118.9829 60.0114 -73.4101 48.7339 174.8982 73.3747 -48.6979 -174.5241 -4.7423 174.0405 -113.0963 65.6864 121.2199 -59.9974 -178.8236 -56.9233 60.0248 59.7404 -178.3593 -61.4112 -57.6276 64.2726 -178.7793 178.8302 57.0825 -60.0252 -59.7422 178.5101 61.4024 57.6238 -64.1239 178.7684 62.5843 -58.9122 -177.1749 -59.2282 179.2754 61.0127 -175.9312 62.5724 -55.6903 -62.5611 59.1694 177.2511 59.1291 -179.1404 -61.0586 175.9516 -62.3179 55.7638 -121.7281 57.1968 0.5978 179.5227 116.4839 -64.5912 123.9804 -57.3394 1.5712 -179.7485 -114.2523 64.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8317 LenP2D= 25725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.54D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00146 0.00219 0.00261 0.00295 0.00353 0.00385 0.00498 0.00523 0.01431 0.01794 0.02086 0.03122 0.03126 0.03497 0.03585 0.03702 0.03780 0.04064 0.04823 0.04858 0.04883 0.05092 0.05159 0.08155 0.08445 0.08494 0.08523 0.08659 0.09153 0.09940 0.10096 0.11609 0.12045 0.12338 0.12358 0.12649 0.13256 0.13442 0.14011 0.14553 0.15263 0.16013 0.16033 0.16113 0.17785 0.19705 0.20526 0.21375 0.21905 0.21958 0.22280 0.22373 0.23865 0.24635 0.24933 0.25453 0.26292 0.26785 0.29277 0.29645 0.29883 0.30235 0.31718 0.31983 0.34015 0.34029 0.34045 0.34071 0.34092 0.34132 0.34202 0.34219 0.34232 0.35540 0.39676 0.46066 0.47333 0.47502 0.51160 0.51212 0.51228 0.51245 0.63649 0.75692 0.93390 0.93859 RFO step: Lambda=-8.49212235D-08. 1 2 3 0.00158007 0.00000132 0.00000000 0.00000102 0.00000005 0.00000005 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 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 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 3.27314 3.28506 3.01695 3.72464 3.28466 3.27276 3.01700 3.72230 2.34107 2.34146 1.87258 1.87338 1.87336 1.87254 2.92166 2.92160 2.09824 2.08850 2.91453 2.09167 2.09348 2.91452 2.09170 2.09357 2.85388 2.09956 2.09785 2.85370 2.09953 2.09786 1.74649 2.04385 1.69793 1.98837 1.84898 2.08783 1.74733 1.98824 1.84777 2.04367 1.69970 2.08711 2.02302 1.99122 1.99119 2.02287 1.95101 1.90741 1.91082 1.90762 1.91083 1.87456 1.98321 1.90794 1.90905 1.90919 1.88435 1.86645 1.98375 1.90786 1.90902 1.90920 1.88400 1.86631 1.99565 1.94681 1.95591 1.88137 1.84996 1.82314 1.99579 1.94677 1.95553 1.88169 1.85036 1.82269 2.06735 1.98768 2.22802 2.06628 1.98944 2.22731 -1.17422 0.98321 -3.05376 2.67347 0.47781 -1.85323 2.37363 -0.78447 0.58126 -2.57684 -1.69393 1.43116 -2.67019 -0.47425 1.85463 1.18351 -0.97427 3.06237 -0.59567 2.56299 -2.38927 0.76940 1.67752 -1.44700 3.08645 -1.05868 0.97954 0.97240 3.11046 -1.13450 -1.07631 1.06174 3.09997 -3.08311 1.06169 -0.97632 -0.96918 -3.10757 1.13761 1.07966 -1.05873 -3.09674 1.23988 -0.90044 -2.93764 -0.89748 -3.03780 1.20818 -2.92257 1.22029 -0.81691 -1.23792 0.90289 2.93925 0.89973 3.04054 -1.20629 2.92446 -1.21791 0.81845 -3.05545 0.06781 -0.87997 2.24330 1.06423 -2.09569 3.05562 -0.06702 0.87985 -2.24279 -1.06416 2.09639 0.00001 -0.00003 -0.00003 -0.00008 0.00003 0.00006 -0.00005 0.00009 0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00019 0.00004 -0.00003 -0.00035 0.00007 -0.00012 -0.00001 0.00026 0.00003 -0.00005 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00003 0.00000 0.00002 -0.00001 -0.00004 -0.00003 -0.00008 0.00009 0.00001 -0.00002 0.00000 -0.00007 -0.00017 0.00029 0.00029 -0.00031 -0.00006 -0.00006 0.00029 -0.00027 -0.00018 0.00011 0.00006 -0.00002 0.00019 0.00017 -0.00001 0.00013 -0.00003 -0.00007 0.00000 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00004 -0.00016 0.00002 0.00003 0.00002 0.00007 0.00004 0.00005 0.00016 -0.00015 0.00019 -0.00018 -0.00009 0.00001 -0.00003 0.00013 -0.00010 0.00002 -0.00004 -0.00007 0.00017 -0.00010 0.00001 -0.00011 0.00010 -0.00130 -0.00108 -0.00103 0.00107 0.00117 0.00129 0.00012 0.00026 0.00016 0.00030 0.00010 0.00024 -0.00104 -0.00115 -0.00107 0.00089 0.00068 0.00062 0.00123 0.00125 0.00132 0.00134 0.00142 0.00144 -0.00020 -0.00030 -0.00026 -0.00027 -0.00037 -0.00033 -0.00023 -0.00034 -0.00030 -0.00035 -0.00027 -0.00034 -0.00030 -0.00022 -0.00029 -0.00030 -0.00023 -0.00030 -0.00046 -0.00088 -0.00077 -0.00038 -0.00080 -0.00069 -0.00041 -0.00083 -0.00072 -0.00028 -0.00044 -0.00042 -0.00036 -0.00052 -0.00050 -0.00026 -0.00042 -0.00040 0.00081 0.00097 0.00120 0.00136 0.00110 0.00126 0.00059 0.00061 0.00070 0.00072 0.00078 0.00080 0.00007 -0.00007 -0.00001 -0.00018 0.00001 0.00016 -0.00003 0.00022 0.00004 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00004 0.00002 0.00010 -0.00002 0.00015 -0.00004 0.00015 -0.00026 0.00002 -0.00009 0.00021 -0.00002 -0.00011 0.00001 -0.00011 -0.00010 -0.00019 -0.00006 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00006 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0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 0.00010 -0.00001 0.00001 0.00003 0.00003 -0.00019 0.00044 0.00025 -0.00016 -0.00031 -0.00004 0.00020 -0.00007 -0.00020 -0.00001 0.00007 -0.00013 0.00009 -0.00002 -0.00007 0.00008 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00020 0.00001 0.00005 0.00003 0.00007 0.00004 0.00008 0.00014 -0.00018 0.00023 -0.00019 -0.00011 0.00005 -0.00002 0.00015 -0.00005 -0.00012 -0.00003 -0.00011 0.00019 -0.00007 0.00006 -0.00028 0.00022 -0.00188 -0.00165 -0.00182 0.00134 0.00142 0.00178 0.00022 0.00018 0.00008 0.00004 0.00015 0.00011 -0.00142 -0.00158 -0.00139 0.00104 0.00093 0.00097 0.00222 0.00223 0.00227 0.00228 0.00250 0.00251 -0.00006 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00020 -0.00012 -0.00021 -0.00018 -0.00009 -0.00018 -0.00018 -0.00010 -0.00018 -0.00014 -0.00063 -0.00047 -0.00018 -0.00067 -0.00051 -0.00015 -0.00064 -0.00048 -0.00036 -0.00040 -0.00035 -0.00045 -0.00049 -0.00044 -0.00034 -0.00039 -0.00034 0.00104 0.00100 0.00146 0.00142 0.00136 0.00131 0.00042 0.00044 0.00045 0.00046 0.00056 0.00057 3.27302 3.28503 3.01691 3.72411 3.28474 3.27281 3.01696 3.72278 2.34113 2.34138 1.87259 1.87338 1.87337 1.87256 2.92167 2.92162 2.09823 2.08851 2.91448 2.09168 2.09347 2.91452 2.09169 2.09353 2.85384 2.09951 2.09795 2.85369 2.09954 2.09789 1.74652 2.04366 1.69837 1.98862 1.84882 2.08752 1.74729 1.98844 1.84771 2.04347 1.69969 2.08718 2.02289 1.99131 1.99117 2.02280 1.95109 1.90740 1.91078 1.90759 1.91080 1.87458 1.98323 1.90797 1.90903 1.90916 1.88434 1.86644 1.98355 1.90787 1.90908 1.90924 1.88407 1.86635 1.99573 1.94695 1.95573 1.88161 1.84977 1.82303 1.99584 1.94675 1.95569 1.88164 1.85024 1.82266 2.06724 1.98786 2.22794 2.06635 1.98916 2.22753 -1.17610 0.98156 -3.05558 2.67481 0.47923 -1.85145 2.37385 -0.78429 0.58134 -2.57680 -1.69378 1.43127 -2.67162 -0.47584 1.85325 1.18455 -0.97334 3.06333 -0.59346 2.56522 -2.38699 0.77168 1.68002 -1.44449 3.08639 -1.05873 0.97950 0.97233 3.11039 -1.13456 -1.07639 1.06167 3.09990 -3.08331 1.06157 -0.97652 -0.96936 -3.10767 1.13743 1.07948 -1.05883 -3.09692 1.23974 -0.90106 -2.93810 -0.89766 -3.03847 1.20768 -2.92272 1.21966 -0.81738 -1.23828 0.90250 2.93890 0.89927 3.04005 -1.20673 2.92412 -1.21829 0.81812 -3.05441 0.06881 -0.87850 2.24472 1.06559 -2.09438 3.05604 -0.06658 0.88029 -2.24233 -1.06360 2.09697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.006379 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667152e-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 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 16 7 8 10 17 16 17 28 29 30 31 12 13 18 19 14 20 21 15 22 23 16 24 25 17 26 27 1.7321 1.7384 1.5965 1.971 1.7382 1.7319 1.5965 1.9698 1.2388 1.239 0.9909 0.9914 0.9913 0.9909 1.5461 1.546 1.1103 1.1052 1.5423 1.1069 1.1078 1.5423 1.1069 1.1079 1.5102 1.111 1.1101 1.5101 1.111 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 5 6 6 9 7 7 7 8 8 10 1 1 2 2 12 12 12 13 13 18 11 11 11 14 14 20 11 11 11 15 15 22 12 12 12 16 16 24 13 13 13 17 17 26 1 1 3 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 8 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 17 17 17 6 9 16 9 16 16 8 10 17 10 17 17 28 29 30 31 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 17 26 27 26 27 27 3 14 14 4 15 15 100.0664 117.1041 97.2843 113.9253 105.9386 119.6239 100.1149 113.9178 105.8695 117.0934 97.3857 119.5827 115.9107 114.0885 114.0867 115.9019 111.7848 109.2865 109.4821 109.2983 109.4825 107.4041 113.6294 109.3167 109.3803 109.3886 107.9655 106.9396 113.6603 109.3122 109.379 109.3893 107.945 106.9318 114.3421 111.5442 112.0656 107.7948 105.9951 104.4581 114.3506 111.5415 112.0437 107.8128 106.018 104.4323 118.4506 113.8855 127.656 118.3892 113.9867 127.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 16 5 9 16 5 5 6 6 9 9 8 10 17 7 10 17 7 7 8 8 10 10 13 13 13 18 18 18 19 19 19 12 12 12 18 18 18 19 19 19 11 11 11 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 12 12 24 24 25 25 13 13 26 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 5 5 5 6 6 6 16 16 16 16 16 16 7 7 7 8 8 8 17 17 17 17 17 17 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 17 17 17 17 17 28 28 28 29 29 29 3 14 3 14 3 14 30 30 30 31 31 31 4 15 4 15 4 15 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 17 26 27 17 26 27 17 26 27 1 3 1 3 1 3 2 4 2 4 2 -67.278 56.3336 -174.9677 153.1787 27.3763 -106.1823 135.9988 -44.9469 33.3038 -147.6419 -97.055 81.9993 -152.9907 -27.1728 106.2627 67.8101 -55.8216 175.4608 -34.1295 146.8485 -136.8948 44.0832 96.1151 -82.9069 176.8404 -60.658 56.1237 55.7145 178.2161 -65.0022 -61.6683 60.8333 177.615 -176.6491 60.8302 -55.9388 -55.53 -178.0508 65.1802 61.8599 -60.6609 -177.4299 71.04 -51.5913 -168.3142 -51.4219 -174.0532 69.2238 -167.4511 69.9176 -46.8053 -70.9277 51.732 168.4066 51.5505 174.2102 -69.1152 167.5595 -69.7808 46.8938 -175.0644 3.8854 -50.4183 128.5314 60.9759 -120.0744 175.0739 -3.8399 50.4114 -128.5024 -60.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.0176219999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.669982 0.000000 2.578330 6.084949 0.000000 6.020825 2.580217 5.288982 0.000000 1.620732 7.130507 3.584949 7.583291 0.000000 1.621213 6.159761 2.850681 6.361100 2.515749 0.000000 6.128415 1.620807 6.430167 2.857171 7.666225 6.194609 0.000000 7.153702 1.620526 7.640431 3.574092 8.533535 7.719803 2.515147 0.000000 1.503064 4.603093 3.638716 5.526417 2.611385 2.607153 5.216338 5.966823 0.000000 4.649205 1.502910 5.629483 3.645519 5.970939 5.313132 2.610375 2.611685 3.376760 0.000000 3.970277 3.993352 3.589125 3.604918 5.118566 5.119961 5.139904 5.140456 3.654612 3.677607 0.000000 3.931026 5.473817 3.019797 4.760475 4.773287 5.120563 6.492382 6.668433 4.138633 5.081466 1.531583 0.000000 5.445138 3.937173 4.740058 3.046065 6.646560 6.462083 5.136265 4.767491 5.046200 4.134712 1.532007 2.527266 0.000000 2.837962 6.087101 2.408847 5.726644 3.364019 4.136107 6.985368 7.409659 3.409307 5.380548 2.541239 1.525096 3.894875 0.000000 6.045313 2.818585 5.711055 2.424293 7.366703 6.949097 4.129224 3.341316 5.322403 3.370906 2.539066 3.893522 1.525978 5.079611 0.000000 1.779386 5.799880 1.224163 5.445702 2.724235 2.734035 6.382013 7.295771 2.760975 5.097970 3.056501 2.519475 4.448683 1.505017 5.409454 0.000000 5.743640 1.780062 5.438895 1.222878 7.237299 6.333290 2.737855 2.728063 5.010288 2.752119 3.057575 4.450376 2.524566 5.412231 1.507218 5.317106 0.000000 3.953013 3.964973 4.231253 4.241174 4.941794 5.288332 5.291127 4.965482 3.337702 3.338854 1.096728 2.162992 2.163548 2.784606 2.781673 3.428966 3.428415 0.000000 3.409552 3.449517 3.066937 3.074301 4.792322 4.324101 4.354947 4.830736 3.093215 3.147252 1.095478 2.160738 2.160881 2.765988 2.762461 2.692861 2.691554 1.764282 0.000000 4.398244 5.807252 2.792521 4.601013 5.325645 5.319370 6.645561 7.050190 4.802083 5.637517 2.159331 1.096961 2.737199 2.155617 4.158215 2.760328 4.569908 3.066060 2.514904 0.000000 4.796808 6.126167 4.014825 5.461214 5.420617 6.096693 7.290152 7.146808 4.931277 5.735907 2.160266 1.096567 2.763314 2.147099 4.188527 3.452343 5.048386 2.499380 3.064609 1.763576 0.000000 5.772680 4.411689 4.576792 2.823949 7.030916 6.602366 5.348531 5.317266 5.591359 4.813760 2.160033 2.739031 1.096854 4.159999 2.156029 4.567515 2.764546 3.066722 2.514445 2.490466 3.075632 0.000000 6.109252 4.791772 5.438241 4.042084 7.137932 7.268738 6.103917 5.401323 5.720654 4.910611 2.161566 2.764596 1.096442 4.190355 2.148617 5.046862 3.457209 2.501054 3.065370 3.074115 2.547072 1.764288 0.000000 2.775960 6.085468 3.263666 6.164466 3.038607 4.310110 7.109502 7.311514 3.046495 5.166934 2.783927 2.162859 4.208161 1.095174 5.231548 2.126644 5.650600 2.577952 3.100654 3.066124 2.499495 4.716321 4.402969 0.000000 3.503662 7.158498 2.745545 6.624597 3.650879 4.664449 8.024475 8.476286 4.322036 6.475528 3.488251 2.164954 4.688019 1.095189 5.995499 2.112808 6.392042 3.771234 3.780875 2.501557 2.457661 4.827090 4.844555 1.763687 0.000000 6.051684 2.745647 6.152746 3.273929 7.267139 7.087783 4.288512 3.020775 5.123094 2.981102 2.781192 4.204889 2.162246 5.230768 1.095160 5.648915 2.130489 2.573921 3.098563 4.712960 4.397881 3.065494 2.497907 5.151110 6.191648 0.000000 7.116630 3.469687 6.606673 2.762289 8.436591 7.984152 4.650892 3.597170 6.416911 4.271408 3.486811 4.688012 2.165325 5.996260 1.095385 6.389353 2.113459 3.769172 3.777576 4.826117 4.844470 2.501718 2.459308 6.193743 6.841256 1.763033 0.000000 2.262899 7.481101 4.489517 8.198778 0.980866 2.890472 7.973879 8.824207 2.881384 6.218926 5.848020 5.638288 7.373296 4.266412 7.969988 3.648651 7.793607 5.549652 5.494370 6.247196 6.255214 7.826973 7.866886 3.802807 4.580239 7.774679 9.056085 0.000000 2.263154 6.394119 3.825671 6.877627 2.890822 0.980908 6.304285 7.899524 2.876328 5.476725 5.848922 5.983333 7.178597 4.996535 7.518394 3.657121 6.811683 5.910427 5.019572 6.240699 6.944031 7.377587 8.005027 5.037315 5.551962 7.578033 8.562804 2.938966 0.000000 6.381724 2.262924 6.970794 3.833072 7.855449 6.336821 0.980900 2.890300 5.393051 2.881841 5.871668 7.214401 5.997666 7.564355 4.984885 6.877083 3.660347 5.913117 5.057515 7.428709 8.028755 6.270877 6.947310 7.606368 8.613923 5.007740 5.531198 8.049886 6.293852 0.000000 7.526150 2.262725 8.276028 4.480916 8.839201 8.059519 2.890055 0.980806 6.236662 2.883545 5.872494 7.399919 5.630852 8.022531 4.239400 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7.000413 2.781368 4.596238 0.000000 1.732072 10.111286 3.816190 8.080756 0.000000 1.738380 9.853030 3.189028 7.632086 2.659816 0.000000 9.858837 1.738165 7.640502 3.189439 11.080191 10.474225 0.000000 10.106916 1.731871 8.083953 3.822100 11.039166 11.074056 2.660440 0.000000 1.596500 8.978889 3.835167 7.387532 2.840534 2.796751 9.945933 10.192938 0.000000 8.976677 1.596529 7.390662 3.826358 10.198859 9.933952 2.796473 2.840222 8.686258 0.000000 4.977374 4.977033 3.297444 3.294999 5.576629 6.142622 6.141911 5.571809 5.484382 5.487016 0.000000 4.351509 6.476361 2.934694 4.514498 4.543731 5.481575 7.538996 6.990966 5.207277 7.028495 1.546076 0.000000 6.475985 4.351464 4.513922 2.934106 6.994391 7.538867 5.476361 4.541388 7.025991 5.212572 1.546043 2.560232 0.000000 2.928493 7.415723 2.470102 5.461677 3.058131 4.238302 8.488981 8.144025 3.829804 7.718326 2.584679 1.542301 3.950353 0.000000 7.416904 2.928966 5.464782 2.469774 8.149737 8.488146 4.233038 3.053563 7.718601 3.837630 2.585105 3.950548 1.542298 5.166477 0.000000 1.970992 7.497253 1.238839 5.317713 2.783989 2.964552 8.354888 8.485826 3.089412 7.753383 3.222801 2.565063 4.634881 1.510211 5.689336 0.000000 7.496419 1.969755 5.321294 1.239049 8.488312 8.350613 2.962025 2.785025 7.753504 3.087695 3.222308 4.635910 2.565101 5.688365 1.510114 5.822623 0.000000 5.035678 5.033074 3.902004 3.896540 5.633973 6.411175 6.409482 5.623388 5.250991 5.253261 1.110339 2.181103 2.181227 2.798654 2.797998 3.576262 3.573050 0.000000 4.659437 4.660887 2.674297 2.671668 5.563638 5.642437 5.645603 5.562348 5.129510 5.130685 1.105187 2.179802 2.179778 2.846070 2.848139 2.925739 2.926780 1.785605 0.000000 4.655527 6.707972 2.771147 4.429818 4.834240 5.470909 7.554760 7.212685 5.735316 7.447482 2.178914 1.106867 2.804031 2.176531 4.259057 2.757517 4.767100 3.093777 2.513555 0.000000 5.085287 6.960713 3.996452 5.247302 4.965775 6.306510 8.127123 7.235894 5.903727 7.534496 2.180444 1.107820 2.769130 2.158696 4.201033 3.480937 5.173124 2.542670 3.092301 1.779596 0.000000 6.705795 4.655497 4.425690 2.772340 7.212082 7.553377 5.464219 4.837035 7.444409 5.738172 2.178836 2.805361 1.106880 4.258917 2.176547 4.763986 2.758548 3.093798 2.512332 2.593967 3.114848 0.000000 6.960871 5.085582 5.245750 3.996204 7.240745 8.128710 6.299781 4.961907 7.531031 5.912240 2.180436 2.767670 1.107868 4.201008 2.158459 5.172057 3.480954 2.544038 3.092263 3.110397 2.514119 1.779556 0.000000 2.991393 7.410976 3.188730 5.801237 3.174050 4.580909 8.636215 8.152728 3.437670 7.503958 2.803629 2.207170 4.240159 1.111038 5.261152 2.130893 5.858782 2.559911 3.134965 3.110688 2.585309 4.791240 4.422862 0.000000 3.058510 8.465096 3.125667 6.452424 2.553772 4.256781 9.524598 9.111213 4.155707 8.806020 3.545474 2.213030 4.759288 1.110135 6.087407 2.106440 6.694101 3.766524 3.898376 2.607779 2.445319 4.979111 4.838496 1.755761 0.000000 7.415638 2.992958 5.808923 3.188626 8.163221 8.638349 4.579359 3.161668 7.507117 3.450607 2.805170 4.240199 2.207121 5.262203 1.111023 5.863182 2.131034 2.560279 3.139720 4.791437 4.420682 3.110764 2.584039 5.119712 6.211386 0.000000 8.465812 3.059972 6.453396 3.125959 9.116369 9.523308 4.247189 2.552268 8.806076 4.167182 3.545730 4.758920 2.212757 6.087288 1.110140 6.694031 2.106667 3.766745 3.899705 4.977577 4.838611 2.606755 2.445152 6.211377 6.933816 1.755447 0.000000 2.341366 11.022858 4.713395 9.029436 0.990925 2.939579 11.996185 11.977270 3.126668 11.043048 6.539850 5.516568 7.968190 4.024867 9.105917 3.731044 9.439025 6.538700 6.520080 5.811524 5.884353 8.201448 8.191115 4.035345 3.468204 9.078198 10.078223 0.000000 2.326263 9.853870 3.570575 7.720266 3.530427 0.991351 10.390092 11.185361 2.896497 9.845447 6.568138 6.104668 7.960896 4.920372 8.771181 3.545721 8.483823 6.803609 5.937227 6.109118 7.000913 7.984461 8.640199 5.180034 5.088247 8.895508 9.830289 3.732530 0.000000 9.864221 2.326034 7.732013 3.568701 11.195839 10.392449 0.991337 3.530257 9.864187 2.895367 6.570987 7.964462 6.102074 8.776003 4.918250 8.491971 3.543873 6.806700 5.943406 7.988473 8.642178 6.103332 6.997382 8.897766 9.835505 5.183659 5.081500 12.079164 10.215150 0.000000 11.016520 2.341063 9.032545 4.720222 11.975437 11.988538 2.944707 0.990904 11.034381 3.123156 6.533504 7.963313 5.513529 9.098173 4.019618 9.435338 3.732056 6.525355 6.517803 8.201657 8.184279 5.814780 5.879342 9.064652 10.070941 4.020810 3.466523 12.904158 12.067035 3.735441 0.000000 0.7555360 0.1083209 0.1027248 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 7593 LenP2D= 23315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.11D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1557.23318421569 -1557.42153632348 -0.188352107787 -1557.35362964250 0.067906680982 -1555.11386158776 2.239768054741 -1555.11324398733 0.000617600429 -1555.18368168341 -0.070437696082 -1552.66053647518 2.523145208227 -1538.36487130533 14.295665169849 -1554.32597432196 -15.961103016628 -1555.17102692417 -0.845052602211 -1557.71292221619 -2.541895292013 -1557.01801963204 0.694902584150 -1557.82997207402 -0.811952441983 -1558.07633304132 -0.246360967303 -1558.11841020745 -0.042077166124 -1558.12577804195 -0.007367834500 -1558.12628403040 -0.000505988459 -1558.12634541185 -0.000061381445 -1558.12635654150 -0.000011129653 -1558.12635968494 -0.000003143441 -1558.12635982696 -0.000000142013 -1558.12635985738 -0.000000030425 -1558.12635986481 -0.000000007432 -1558.12635986548 -0.000000000665 -1558.12635986555 -0.000000000067 -1558.12635986554 0.000000000002 -1558.12635986553 0.000000000011 -1558.12635987 27 1.554504312892e+03 -6.927903365841e+03 2.191735211190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63587243e-02 3.42921410e-01 -1.46088932e+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 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009511588 0.000084618 0.007733524 -0.007522177 0.000408964 0.008908590 -0.004342648 -0.013869332 0.046475675 0.006826173 -0.014872357 0.046839612 0.056758542 -0.008771252 -0.029875537 0.010141635 0.025260668 0.052508915 -0.008866768 0.027207859 0.052005270 -0.057736487 -0.011127323 -0.027583928 -0.076273180 0.026211615 -0.057385397 0.073511568 0.026440611 -0.061417719 0.000062187 -0.006347113 -0.001281571 -0.005956168 -0.002022976 0.002940503 0.005527730 -0.001160731 0.002885661 0.001853098 0.008691723 -0.010457024 -0.000360390 0.006827816 -0.007532812 0.011534684 -0.031330281 -0.003974390 -0.014276796 -0.029522435 -0.006889643 -0.000123557 0.005111876 -0.005143499 -0.000096086 0.007140630 0.002936555 0.000947688 -0.002444038 0.006180991 0.001080962 -0.005737059 -0.003973330 -0.000688707 -0.002586952 0.006223235 -0.001046940 -0.005796170 -0.003932177 0.000248384 0.000528301 -0.007634434 0.006794673 -0.003755991 0.002492349 -0.000352838 0.001057392 -0.007159642 -0.006833711 -0.003756212 0.002680560 0.002725116 0.001021199 -0.005548316 -0.003351154 0.003042908 0.002322893 0.003287781 0.003239498 0.002181315 -0.002984200 0.000824543 -0.005526231 0.076273180 0.021646896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1558.21304850730 -1558.21311883587 -0.000070328568 -1558.21311621385 0.000002622016 -1558.21311959819 -0.000003384332 -1558.21328632261 -0.000166724426 -1558.21328595308 0.000000369534 -1558.21328649956 -0.000000546483 -1558.21328652318 -0.000000023620 -1558.21328659833 -0.000000075151 -1558.21328659892 -0.000000000591 -1558.21328659902 -0.000000000100 -1558.21328659903 -0.000000000008 -1558.21328660 12 1.552267505459e+03 -6.599972581364e+03 2.028861783142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.502928 -76.502785 -18.817592 -18.817541 -18.805493 -18.805316 -18.801452 -18.801424 -18.757589 -18.757534 -10.038539 -10.038514 -9.939887 -9.939872 -9.919339 -9.919332 -9.908649 -6.474206 -6.474052 -4.691330 -4.691176 -4.690844 -4.690693 -4.688302 -4.688145 -1.015449 -1.015351 -0.978107 -0.977952 -0.941434 -0.941260 -0.886447 -0.886393 -0.763548 -0.741945 -0.689348 -0.642644 -0.619133 -0.590516 -0.553196 -0.509678 -0.505445 -0.498550 -0.498444 -0.476245 -0.468668 -0.447441 -0.430490 -0.429126 -0.415661 -0.409270 -0.404111 -0.399600 -0.380076 -0.376043 -0.363397 -0.361260 -0.354671 -0.347511 -0.335017 -0.334170 -0.334084 -0.312967 -0.312686 -0.304978 -0.302539 -0.302128 -0.293292 -0.291524 -0.268754 -0.268095 -0.252870 -0.252825 -0.231052 -0.230951 -0.118149 -0.117579 -0.056756 -0.055919 -0.020712 -0.019019 0.016569 0.017191 0.055434 0.057106 0.058123 0.062355 0.065972 0.072193 0.075843 0.079681 0.105248 0.110370 0.125705 0.130591 0.134845 0.142736 0.150642 0.162969 0.168002 0.177434 0.189201 0.201036 0.205031 0.214106 0.229188 0.233693 0.257661 0.268012 0.268622 0.321906 0.322301 0.333402 0.336286 0.348728 0.354853 0.361914 0.373623 0.379959 0.385749 0.411873 0.421731 0.433482 0.447970 0.449553 0.457789 0.459589 0.467166 0.479564 0.485681 0.489079 0.517364 0.543913 0.555351 0.570830 0.589315 0.597755 0.609894 0.615542 0.629013 0.631213 0.653869 0.661145 0.677055 0.696157 0.721756 0.724636 0.736630 0.737040 0.748696 0.752426 0.766621 0.776549 0.788495 0.807462 0.820797 0.822339 0.829335 0.847322 0.848817 0.862655 0.880153 0.882029 0.891263 0.898424 0.947454 0.955954 0.959596 0.967490 0.980189 0.996771 1.042439 1.078444 1.114148 1.155585 1.172603 1.221622 1.244827 1.278321 1.311624 1.320014 1.357613 1.432077 1.432523 1.465063 1.596105 1.600053 1.658582 1.665047 4.610481 4.611122 4.631505 4.632914 4.675623 4.679408 6.181801 6.197316 22.389508 22.404024 22.508679 22.564847 22.616532 22.654005 22.660219 41.366216 41.366439 41.436839 41.437455 41.469664 41.470297 41.495566 41.495926 166.537099 166.556990 106.132710 106.132709 29.116342 29.116348 29.118185 29.118195 29.118195 29.118197 29.119280 29.119276 15.955292 15.955285 15.955226 15.955307 15.957573 15.958232 15.957927 15.606213 15.606230 14.672665 14.672696 14.671209 14.671197 14.675173 14.675207 2.692569 2.692479 2.578036 2.577740 2.755300 2.755466 2.857327 2.857216 1.394977 1.483946 1.545485 1.838425 2.060213 1.865700 1.444425 1.716488 1.876396 2.040118 2.039719 1.251577 1.438960 1.118067 1.448361 1.866884 2.240816 1.682445 2.289219 1.886535 1.586342 1.686623 1.833897 1.695744 2.087241 1.752001 1.385461 2.317447 2.262624 1.573730 1.305908 1.191254 2.251311 2.235868 2.222694 2.229414 2.316271 2.288061 2.322781 2.322936 2.407892 2.408492 2.082867 2.092104 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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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 0.74235 1.22716 0.95562 1.02561 1.05684 0.32768 1.82973 1.82935 1.82884 0.16560 0.16543 0.16572 0.55745 0.55298 0.54406 0.38591 0.24319 0.23219 0.74235 1.22716 0.95561 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1.17425 0.81413 0.72672 0.66061 0.91916 0.86868 0.89964 0.13259 0.08968 0.16434 1.17425 0.81413 0.72673 0.66043 0.91838 0.86903 0.90008 0.13038 0.09099 0.16535 1.17477 0.81380 0.78891 0.57353 0.80014 0.81608 0.80365 0.12724 0.11079 0.08423 1.17477 0.81380 0.78889 0.57352 0.80166 0.81546 0.80321 0.12744 0.11050 0.08438 0.51301 0.29997 0.51253 0.22258 0.51030 0.26245 0.51248 0.27886 0.51029 0.26243 0.51247 0.27901 0.50164 0.23847 0.49803 0.20243 0.50165 0.23849 0.49801 0.20268 0.46694 0.13267 0.46937 0.13586 0.46934 0.13575 0.46696 0.13266 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 P P O O O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.164295 1.164818 -0.114933 -0.115370 -0.693037 -0.662880 -0.662756 -0.692674 -0.590901 -0.590847 -0.382308 -0.384954 -0.384754 -0.449806 -0.449748 -0.093159 -0.093634 0.187016 0.264893 0.227249 0.208660 0.227277 0.208526 0.259889 0.299542 0.259851 0.299305 0.400391 0.394767 0.394902 0.400381 0.00000 -3.33567164e-04 -1.46897030e+00 -2.11488648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 -3.7337 -0.5376 3.7722 -99.2214 -111.6363 -127.3437 0.0337 0.1297 15.4309 13.5124 1.0975 -14.6099 0.0337 0.1297 15.4309 0.5509 -42.7255 51.0146 0.4786 -14.8839 -6.9214 -0.8352 -34.9220 65.0956 -0.4604 -8475.5215 -1207.3672 -628.2440 -19.9094 -6.8462 -18.7738 108.8687 -18.5775 3.4466 -1877.6292 -2010.6146 -328.3288 284.8742 -4.2459 -7.4648 0 -1558.2132866 9.299E-9 3.0E-5 10.0461353,0.8159366,-10.8620719,0.0250198,0.0963969,11.4725289 C01 [X(C7H14O8P2)] -0.0003336 -1.4689703 -0.2114886 @ -0.000032970 -0.000028390 0.000053291 -0.000003172 0.000126889 -0.000074202 -0.000019980 0.000018145 0.000033349 -0.000030481 -0.000002543 -0.000028570 0.000011085 -0.000006508 0.000001493 -0.000009900 -0.000019131 -0.000013213 -0.000029252 -0.000002855 0.000032949 -0.000025850 -0.000057548 -0.000009828 -0.000015708 -0.000025056 0.000025170 -0.000017862 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AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000126489 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H14O8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.0176219999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8636.inp" -scrdir="/scratch/" chk=000126489-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 000126489 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000046 0.114253 0.031060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.6300105262 214 488 214 75 75 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 31 31 31 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 0 274.0176219999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.985672 0.000000 2.783169 7.005474 0.000000 7.000413 2.781368 4.596238 0.000000 1.732072 10.111286 3.816190 8.080756 0.000000 1.738379 9.853030 3.189028 7.632085 2.659815 0.000000 9.858837 1.738165 7.640501 3.189439 11.080191 10.474224 0.000000 10.106916 1.731871 8.083953 3.822101 11.039167 11.074056 2.660440 0.000000 1.596500 8.978889 3.835166 7.387532 2.840535 2.796751 9.945932 10.192938 0.000000 8.976678 1.596529 7.390662 3.826359 10.198860 9.933952 2.796473 2.840222 8.686258 0.000000 4.977373 4.977032 3.297443 3.294999 5.576629 6.142621 6.141911 5.571810 5.484381 5.487016 0.000000 4.351509 6.476360 2.934694 4.514499 4.543731 5.481574 7.538996 6.990966 5.207276 7.028495 1.546076 0.000000 6.475985 4.351463 4.513921 2.934106 6.994391 7.538866 5.476360 4.541388 7.025990 5.212572 1.546044 2.560232 0.000000 2.928493 7.415723 2.470102 5.461677 3.058131 4.238302 8.488981 8.144025 3.829804 7.718326 2.584678 1.542301 3.950353 0.000000 7.416905 2.928965 5.464782 2.469774 8.149737 8.488146 4.233037 3.053563 7.718601 3.837630 2.585105 3.950549 1.542298 5.166477 0.000000 1.970992 7.497253 1.238839 5.317713 2.783989 2.964551 8.354888 8.485826 3.089411 7.753383 3.222801 2.565062 4.634880 1.510211 5.689336 0.000000 7.496418 1.969755 5.321293 1.239049 8.488311 8.350612 2.962025 2.785026 7.753503 3.087695 3.222308 4.635910 2.565101 5.688364 1.510114 5.822623 0.000000 5.035678 5.033073 3.902004 3.896540 5.633973 6.411174 6.409481 5.623388 5.250990 5.253260 1.110339 2.181103 2.181227 2.798654 2.797997 3.576262 3.573049 0.000000 4.659437 4.660887 2.674297 2.671669 5.563638 5.642437 5.645604 5.562348 5.129510 5.130686 1.105187 2.179801 2.179778 2.846070 2.848139 2.925739 2.926780 1.785605 0.000000 4.655527 6.707971 2.771147 4.429818 4.834241 5.470909 7.554760 7.212685 5.735316 7.447482 2.178914 1.106866 2.804031 2.176531 4.259057 2.757517 4.767099 3.093777 2.513555 0.000000 5.085287 6.960713 3.996452 5.247303 4.965775 6.306509 8.127124 7.235895 5.903727 7.534497 2.180444 1.107820 2.769131 2.158695 4.201034 3.480937 5.173124 2.542671 3.092301 1.779596 0.000000 6.705795 4.655497 4.425690 2.772341 7.212082 7.553376 5.464220 4.837036 7.444409 5.738173 2.178837 2.805361 1.106879 4.258917 2.176547 4.763986 2.758548 3.093798 2.512333 2.593967 3.114848 0.000000 6.960870 5.085582 5.245749 3.996204 7.240744 8.128709 6.299781 4.961907 7.531029 5.912240 2.180435 2.767670 1.107869 4.201007 2.158460 5.172056 3.480954 2.544037 3.092262 3.110396 2.514119 1.779556 0.000000 2.991393 7.410975 3.188730 5.801237 3.174050 4.580909 8.636215 8.152729 3.437669 7.503958 2.803629 2.207170 4.240160 1.111038 5.261152 2.130893 5.858781 2.559912 3.134965 3.110688 2.585309 4.791241 4.422861 0.000000 3.058510 8.465096 3.125667 6.452424 2.553772 4.256780 9.524598 9.111213 4.155707 8.806021 3.545475 2.213030 4.759288 1.110135 6.087408 2.106440 6.694100 3.766525 3.898376 2.607779 2.445319 4.979111 4.838496 1.755762 0.000000 7.415638 2.992957 5.808923 3.188627 8.163221 8.638349 4.579359 3.161668 7.507117 3.450607 2.805171 4.240199 2.207122 5.262203 1.111024 5.863182 2.131034 2.560279 3.139721 4.791437 4.420683 3.110765 2.584039 5.119712 6.211386 0.000000 8.465812 3.059972 6.453395 3.125959 9.116369 9.523307 4.247189 2.552269 8.806075 4.167182 3.545730 4.758920 2.212756 6.087287 1.110139 6.694031 2.106667 3.766744 3.899705 4.977577 4.838611 2.606755 2.445151 6.211376 6.933816 1.755447 0.000000 2.341366 11.022858 4.713395 9.029436 0.990924 2.939579 11.996184 11.977270 3.126668 11.043048 6.539849 5.516567 7.968190 4.024867 9.105917 3.731043 9.439025 6.538699 6.520080 5.811524 5.884352 8.201447 8.191114 4.035344 3.468204 9.078198 10.078222 0.000000 2.326263 9.853870 3.570575 7.720267 3.530427 0.991351 10.390092 11.185361 2.896497 9.845448 6.568138 6.104669 7.960896 4.920373 8.771181 3.545722 8.483822 6.803609 5.937227 6.109119 7.000914 7.984462 8.640198 5.180034 5.088247 8.895508 9.830289 3.732531 0.000000 9.864221 2.326035 7.732012 3.568701 11.195839 10.392449 0.991337 3.530258 9.864186 2.895367 6.570987 7.964462 6.102074 8.776003 4.918250 8.491971 3.543873 6.806699 5.943406 7.988473 8.642178 6.103333 6.997382 8.897766 9.835506 5.183660 5.081501 12.079164 10.215150 0.000000 11.016520 2.341063 9.032545 4.720222 11.975437 11.988538 2.944707 0.990904 11.034380 3.123156 6.533504 7.963313 5.513529 9.098173 4.019617 9.435337 3.732056 6.525355 6.517803 8.201657 8.184279 5.814780 5.879342 9.064652 10.070941 4.020810 3.466524 12.904158 12.067035 3.735441 0.000000 C7H14O8P2 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 0 274.0176219999999 AuxInfo=1/0/N:11,12,13,14,15,16,17,3,4,5,6,9,7,8,10,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11,13,14)(12,15)(16,17)/CRV:6.3,7.3,8.1,9.1,12.1,15.1,16.4,17.4/rA:31P4P4O1O1OOOOO1O1CCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s13;s1s3s14;s2s4s15;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7555361 0.1083209 0.1027248 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= 9591 NPrTT= 47368 LenC2= 7593 LenP2D= 23315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.11D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1557.27896440635 -1557.44395766162 -0.164993255271 -1557.24354372156 0.200413940063 -1555.70766915541 1.535874566143 -1555.70766282783 0.000006327583 -1555.54165556667 0.166007261164 -1556.89019082867 -1.348535262004 -1551.41667436194 5.473516466729 -1557.77245808714 -6.355783725194 -1558.11883925438 -0.346381167245 -1558.16935581715 -0.050516562771 -1558.20723554203 -0.037879724874 -1558.21235725859 -0.005121716564 -1558.21317736241 -0.000820103820 -1558.21319528171 -0.000017919301 -1558.21319612019 -0.000000838483 -1558.21319727822 -0.000001158024 -1558.21319740383 -0.000000125616 -1558.21319740872 -0.000000004889 -1558.21319741169 -0.000000002966 -1558.21319741244 -0.000000000751 -1558.21319741240 0.000000000037 -1558.21319741247 -0.000000000069 -1558.21319741 23 1.552267833878e+03 -6.599973016474e+03 2.028861974658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604934. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.09D-14 1.04D-09 XBig12= 2.57D+02 4.86D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 1.97D+02 2.80D+00. 93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 7.64D-01 9.77D-02. 93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 4.37D-04 2.17D-03. 67 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 4.51D-08 4.45D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 4.25D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 1.92D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.123 0.055 147.542 -0.032 -0.068 128.187 261.802 0.270 276.845 -0.031 16.699 307.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.900S Sat Jul 1 03:01:00 2017 -76.50293 -76.50278 -18.81759 -18.81754 -18.80550 -18.80532 -18.80145 -18.80142 -18.75759 -18.75753 -10.03853 -10.03850 -9.93989 -9.93987 -9.91933 -9.91933 -9.90865 -6.47421 -6.47405 -4.69133 -4.69117 -4.69084 -4.69069 -4.68830 -4.68814 -1.01544 -1.01535 -0.97811 -0.97795 -0.94143 -0.94126 -0.88645 -0.88639 -0.76355 -0.74194 -0.68935 -0.64264 -0.61913 -0.59052 -0.55320 -0.50968 -0.50544 -0.49855 -0.49844 -0.47623 -0.46866 -0.44744 -0.43049 -0.42913 -0.41566 -0.40927 -0.40411 -0.39960 -0.38007 -0.37604 -0.36340 -0.36126 -0.35467 -0.34751 -0.33502 -0.33417 -0.33408 -0.31297 -0.31269 -0.30498 -0.30254 -0.30213 -0.29329 -0.29152 -0.26875 -0.26809 -0.25287 -0.25282 -0.23105 -0.23095 -0.11814 -0.11757 -0.05675 -0.05592 -0.02071 -0.01902 0.01658 0.01720 0.05544 0.05711 0.05812 0.06236 0.06598 0.07219 0.07586 0.07969 0.10524 0.11036 0.12570 0.13059 0.13484 0.14273 0.15064 0.16297 0.16800 0.17743 0.18921 0.20102 0.20502 0.21411 0.22918 0.23370 0.25765 0.26801 0.26862 0.32192 0.32233 0.33345 0.33631 0.34873 0.35486 0.36192 0.37362 0.37996 0.38577 0.41191 0.42171 0.43348 0.44800 0.44955 0.45779 0.45959 0.46715 0.47958 0.48569 0.48906 0.51737 0.54393 0.55536 0.57084 0.58933 0.59778 0.60990 0.61554 0.62901 0.63121 0.65387 0.66115 0.67707 0.69615 0.72174 0.72465 0.73664 0.73704 0.74870 0.75242 0.76661 0.77658 0.78852 0.80747 0.82080 0.82235 0.82934 0.84732 0.84884 0.86268 0.88016 0.88203 0.89129 0.89844 0.94745 0.95595 0.95960 0.96749 0.98021 0.99678 1.04245 1.07845 1.11415 1.15558 1.17261 1.22162 1.24482 1.27833 1.31164 1.32003 1.35762 1.43207 1.43253 1.46507 1.59609 1.60004 1.65859 1.66504 4.61045 4.61109 4.63149 4.63290 4.67562 4.67941 6.18179 6.19731 22.38952 22.40403 22.50869 22.56485 22.61654 22.65401 22.66023 41.36622 41.36644 41.43684 41.43746 41.46967 41.47030 41.49557 41.49593 166.53710 166.55699 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 P P O O O O O O O O C C C C C C C H H H H H H H H H H H H H H 1.164411 1.164912 -0.115010 -0.115439 -0.693060 -0.662862 -0.662734 -0.692692 -0.590955 -0.590898 -0.382603 -0.384728 -0.384479 -0.450077 -0.450010 -0.092945 -0.093441 0.187039 0.264926 0.227183 0.208640 0.227199 0.208497 0.259912 0.299572 0.259874 0.299334 0.400394 0.394759 0.394896 0.400384 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 P P O O O O O O O O C C C C C C C 1.164411 1.164912 -0.115010 -0.115439 -0.292666 -0.268103 -0.267838 -0.292308 -0.590955 -0.590898 0.069362 0.051095 0.051217 0.109407 0.109198 -0.092945 -0.093441 0.00000 8.17423456e-03 1.48423848e+00 -1.72450136e-02 1.80123240e+02 5.54709404e-02 1.47541666e+02 -3.17818110e-02 -6.82796727e-02 1.28186859e+02 -12.6577 -5.2311 -0.0018 -0.0017 -0.0014 4.3947 11.2412 16.3975 18.5337 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8576 15.5951 18.5007 25.2946 35.7656 42.4332 81.9198 108.3725 110.8937 122.6378 124.2628 140.4396 168.0439 176.7083 186.1512 205.3660 207.1818 216.6382 231.7956 252.1679 253.3960 290.4034 296.1032 332.8034 345.3142 365.5616 366.0242 403.8439 418.4551 428.7801 458.8977 479.8595 488.5565 645.2121 652.3407 691.3636 693.2251 708.6636 710.3126 767.4778 812.0712 850.6660 868.2226 930.5143 930.9766 981.2562 982.2471 991.3452 1007.3449 1022.5703 1030.9308 1042.9825 1047.1904 1064.3242 1088.0403 1111.1030 1142.4666 1195.3840 1207.7278 1276.1116 1288.6213 1308.9435 1337.4327 1343.8217 1349.3229 1372.6551 1414.1776 1414.9577 1459.2513 1462.6411 1481.2018 1678.3148 1681.4229 2968.4033 2968.4706 2969.5465 2985.8014 2990.0985 3014.1241 3014.2245 3034.6537 3045.7596 3069.3041 3590.0923 3590.1355 3591.4761 3591.7622 8.1824 7.0534 9.2485 10.4039 7.6291 3.8473 5.1705 4.2542 3.0860 6.1987 3.8375 3.3356 3.7934 2.1958 2.3980 2.0449 2.7192 2.6949 2.9241 2.4535 2.1833 2.8444 2.4699 4.1146 3.3007 2.4640 2.3615 3.2519 7.8260 5.3389 4.0754 3.0102 3.7315 5.5676 5.6521 3.4608 2.4389 9.4324 9.4338 1.6043 2.0342 2.0599 2.3213 3.3351 2.5883 1.6296 1.6962 1.8339 1.4066 1.7046 2.0924 2.3902 3.1562 2.5471 1.8420 2.6625 1.2828 1.2204 1.3011 1.3089 1.2305 1.0978 1.5845 1.4788 1.3837 1.5055 1.0895 1.0952 1.0851 1.0664 1.0954 9.7606 9.7843 1.0623 1.0623 1.0649 1.0619 1.0637 1.0939 1.0934 1.0930 1.1023 1.1027 1.0663 1.0663 1.0662 1.0663 0.0006 0.0010 0.0019 0.0039 0.0057 0.0041 0.0204 0.0294 0.0224 0.0549 0.0349 0.0388 0.0631 0.0404 0.0490 0.0508 0.0688 0.0745 0.0926 0.0919 0.0826 0.1413 0.1276 0.2685 0.2319 0.1940 0.1864 0.3125 0.8074 0.5783 0.5056 0.4084 0.5248 1.3656 1.4171 0.9746 0.6905 2.7909 2.8044 0.5568 0.7904 0.8783 1.0309 1.7014 1.3217 0.9245 0.9642 1.0619 0.8410 1.0502 1.3103 1.5319 2.0392 1.7000 1.2848 1.9366 0.9865 1.0274 1.1181 1.2558 1.2039 1.1082 1.6698 1.5734 1.4843 1.6713 1.2838 1.2919 1.3614 1.3441 1.4160 16.1985 16.2980 5.5147 5.5151 5.5326 5.5778 5.6034 5.8552 5.8528 5.9306 6.0247 6.1206 8.0971 8.0971 8.1030 8.1046 0.0622 1.7127 0.1847 0.1897 3.1510 1.4055 0.9151 2.4873 3.4078 0.4662 20.4260 31.4319 31.3264 34.3025 20.7143 55.3252 10.2594 0.6965 111.8256 4.7313 28.2720 40.1924 24.8323 49.5109 95.8274 6.0164 210.1106 10.1143 2.9717 48.7301 3.4698 1.6156 3.1090 285.9174 7.7422 106.9135 24.7040 6.5139 436.2503 22.2366 5.1892 33.4462 0.4109 114.5243 39.5146 3.9879 0.5966 19.2561 63.1166 0.1599 43.0043 139.9645 56.2872 70.9017 3.6418 6.1326 10.5213 1.1224 21.3873 24.5393 0.6354 8.3642 11.4936 20.9909 2.3798 6.8188 75.7156 31.5030 2.2675 9.8616 13.6020 174.9502 126.9879 13.6691 12.5777 20.1730 0.3246 60.5070 0.9410 3.4583 12.6157 0.0091 43.0020 81.3401 14.5122 42.6182 99.4466 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.04 0.01 0.03 -0.04 -0.05 0.11 0.08 -0.05 -0.10 -0.08 0.05 -0.03 -0.23 -0.09 0.18 0.11 -0.10 -0.20 -0.10 0.05 0.03 0.24 0.08 -0.22 0.19 0.08 0.23 -0.19 0.00 0.00 0.00 -0.01 0.01 -0.06 -0.01 -0.01 0.06 0.01 -0.02 -0.06 0.01 0.01 0.06 -0.02 0.04 0.02 -0.02 -0.04 -0.02 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.06 -0.07 0.00 0.00 -0.11 -0.03 -0.05 0.06 0.00 0.00 0.10 0.05 -0.09 -0.05 0.00 -0.01 -0.14 0.05 0.09 0.04 0.00 0.01 0.14 0.07 -0.06 -0.28 -0.10 0.19 0.26 -0.12 -0.20 -0.26 0.07 0.06 0.29 -0.07 0.02 -0.02 0.07 0.02 -0.03 -0.06 -0.10 -0.02 0.05 -0.11 -0.02 0.04 0.08 -0.21 -0.20 0.20 0.01 0.20 0.19 0.00 -0.04 0.08 -0.20 -0.07 -0.11 0.07 0.08 -0.10 0.07 0.00 -0.05 0.09 0.00 -0.06 0.12 0.00 -0.07 0.12 0.00 -0.02 0.06 0.00 -0.02 0.07 -0.04 -0.04 0.00 0.04 -0.05 0.00 0.00 0.00 0.09 0.00 -0.07 0.05 -0.01 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