Gaussian 09 GINC-KIMIK2075 CBGUSER 000264621 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 253.10646099999985 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15271.inp" -scrdir="/scratch/" chk=000264621.chk nprocshared=4 mem=3GB #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 000264621 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 31 16 16 16 16 14 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 4 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 2 3 5 6 9 10 15 16 16 9 11 19 20 10 12 21 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 43 44 1.6585 1.6349 1.4811 1.7341 1.4523 1.4608 1.479 1.3735 1.293 1.5294 1.5338 1.1101 1.1082 1.528 1.533 1.1067 1.1124 1.1082 1.1089 1.1081 1.1053 1.5266 1.1087 1.108 1.5269 1.1067 1.113 1.0967 1.096 1.0959 1.0953 1.0958 1.096 1.5196 1.5195 1.1116 1.101 1.1004 1.0969 1.0959 1.0996 1.095 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 15 1 9 9 9 11 11 19 10 10 10 12 12 21 2 2 2 7 7 23 3 3 3 8 8 25 7 7 7 13 13 27 8 8 8 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 4 4 4 17 17 18 4 4 6 15 15 15 39 39 40 15 15 15 42 42 43 1 1 1 1 1 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 3 5 6 5 6 6 9 10 16 16 11 19 20 19 20 20 12 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 18 37 18 37 37 6 38 38 39 40 41 40 41 41 42 43 44 43 44 44 103.9413 114.8764 100.1981 112.6918 107.1628 116.5262 114.8681 117.7083 116.7262 120.3794 110.8144 110.8325 109.4471 109.8603 110.4343 105.3179 112.8963 109.8554 108.7101 110.0858 109.8586 105.1359 109.822 111.1919 101.2738 112.7546 112.0129 109.2237 107.5436 101.8373 112.2659 111.9529 113.4629 109.1994 111.5169 109.8141 110.0441 109.5991 109.6538 106.0649 111.591 110.1475 109.7285 109.8526 109.8141 105.5304 111.5798 111.1675 111.6997 107.3463 107.364 107.4513 111.8288 110.9282 111.4645 107.5434 107.527 107.3302 108.8425 101.6135 107.8122 113.8881 112.0703 111.8864 113.0272 114.9671 132.0057 111.0291 111.5789 112.6773 107.0454 106.8893 107.3175 111.3809 111.6789 111.0287 108.0477 106.1901 108.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 5 6 2 3 5 1 1 1 1 1 1 16 16 16 15 15 1 1 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 18 18 18 37 37 37 4 4 4 17 17 17 37 37 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 3 3 3 6 6 6 9 9 9 10 10 10 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 10 10 10 16 16 16 7 23 24 8 25 26 17 18 37 6 38 4 38 2 23 24 2 23 24 2 23 24 13 27 28 13 27 28 13 27 28 3 25 26 3 25 26 3 25 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -84.146 39.4434 165.1475 -59.0192 175.9796 46.502 -104.3134 147.5211 20.2624 85.7803 -39.7208 -155.6573 -110.0055 132.164 15.4916 -72.0536 167.4849 49.7261 177.1669 -2.9069 -179.4681 0.6219 168.412 -66.9857 56.7038 -69.3442 55.2581 178.9476 46.3841 170.9864 -65.3241 179.8194 58.1308 -58.2643 57.0102 -64.6783 178.9266 -58.7318 179.5796 63.1845 114.2505 -134.6871 -10.5293 -122.4596 -11.3973 112.7606 -7.915 103.1474 -132.6948 178.1908 55.8993 -59.8578 55.0288 -67.2628 176.9802 -60.2908 177.4177 61.6606 -59.9537 -179.7535 60.2324 61.8593 -57.9405 -177.9546 177.9047 58.1049 -61.9092 -60.5796 179.3656 59.8241 61.8812 -58.1737 -177.7152 177.5183 57.4635 -62.078 -46.263 -165.588 73.6028 66.3047 -53.0203 -173.8295 -165.4157 75.2593 -45.5499 61.5834 -177.5083 -56.5359 -55.2649 65.6434 -173.3842 176.3617 -62.73 58.2423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66158 LenC2= 11548 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00193 0.00239 0.00316 0.00326 0.00360 0.00376 0.00396 0.00416 0.00440 0.00579 0.00824 0.01229 0.02030 0.02424 0.03098 0.03542 0.03572 0.03673 0.03725 0.04173 0.04801 0.04840 0.04855 0.04898 0.05052 0.05226 0.05509 0.05513 0.05533 0.05560 0.05576 0.05627 0.05638 0.05717 0.05761 0.05786 0.06255 0.06957 0.07871 0.08136 0.08295 0.08317 0.08667 0.11360 0.11800 0.12033 0.12107 0.12251 0.12292 0.12543 0.12883 0.13828 0.14073 0.14539 0.15578 0.15716 0.15892 0.15908 0.15973 0.15999 0.16007 0.16024 0.16025 0.16042 0.16114 0.16258 0.16381 0.17529 0.19161 0.19572 0.20718 0.21265 0.21739 0.22027 0.22258 0.22566 0.23531 0.24526 0.25418 0.26259 0.26409 0.28716 0.29095 0.29384 0.29717 0.29889 0.30195 0.30474 0.30974 0.31446 0.31976 0.32446 0.32602 0.32632 0.32695 0.32753 0.32768 0.32797 0.32805 0.32860 0.33072 0.33286 0.33333 0.33553 0.33672 0.33724 0.33815 0.33909 0.34068 0.34099 0.34120 0.34134 0.34161 0.34211 0.34250 0.34493 0.34930 0.35529 0.36575 0.39705 0.40754 0.43584 0.51100 0.66057 0.71360 RFO step: Lambda=-6.49564061D-09. 1 2 3 0.00175990 0.00000168 0.00000000 0.00000102 0.00000000 0.00000000 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 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 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 3.27961 3.25238 3.01361 3.33886 2.82223 2.83251 2.85832 2.59299 2.45919 2.90055 2.92391 2.09316 2.09312 2.88922 2.91971 2.09848 2.09293 2.09268 2.08531 2.09116 2.08990 2.91816 2.09536 2.09613 2.91622 2.09646 2.08921 2.08986 2.08889 2.09040 2.09194 2.08901 2.09100 2.90007 2.88983 2.09763 2.09804 2.08582 2.08848 2.08743 2.08562 2.08750 2.08390 1.84594 2.01032 1.73779 1.95749 1.80211 2.08021 2.03325 2.08198 2.03213 2.06196 1.94544 1.91064 1.90776 1.90941 1.91762 1.87147 1.98256 1.87761 1.90130 1.91530 1.91708 1.86605 1.96364 1.90300 1.79828 1.93398 1.94711 1.91293 1.85620 1.89656 1.89206 1.95413 1.95730 1.90522 1.96145 1.90746 1.91263 1.90905 1.91121 1.85923 1.96296 1.90434 1.89596 1.91437 1.92266 1.86059 1.93537 1.94339 1.93823 1.88237 1.87976 1.88217 1.94172 1.94315 1.93682 1.88086 1.87875 1.87971 1.89786 1.83516 1.87707 1.99149 1.92912 1.92727 2.08705 2.01480 2.18128 1.92375 1.92098 1.94729 1.89275 1.89146 1.88628 1.92514 1.91971 1.93493 1.89437 1.89167 1.89717 -1.70715 0.46501 2.71189 -0.96618 3.11225 0.85103 -2.12094 2.26281 0.07896 1.35721 -0.79565 -2.82668 3.07901 0.97241 -1.09625 -1.46428 2.67932 0.62514 3.07067 -0.08134 -3.13977 0.01331 3.08390 -1.06381 1.07278 -1.08442 1.05105 -3.09554 0.96066 3.09613 -1.05046 3.13799 1.01524 -1.01606 1.02242 -1.10034 -3.13163 -1.02769 3.13274 1.10144 1.10241 -3.11165 -0.96301 -3.05732 -0.98820 1.16045 -1.04048 1.02864 -3.10590 3.13803 1.00970 -1.01220 1.03571 -1.09262 -3.11452 -1.01098 -3.13931 1.12198 -1.04327 -3.13934 1.04610 1.07858 -1.01749 -3.11524 3.10998 1.01391 -1.08384 -1.04665 3.13824 1.04472 1.07598 -1.02231 -3.11584 3.11876 1.02046 -1.07306 -1.01587 -3.10282 1.08643 1.02624 -1.06071 3.12855 -3.07259 1.12365 -0.97028 1.06786 -3.12629 -1.02755 -1.01014 1.07889 -3.10555 3.08771 -1.10644 0.99230 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00016 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 3.27960 3.25242 3.01361 3.33888 2.82223 2.83251 2.85833 2.59298 2.45919 2.90055 2.92391 2.09316 2.09311 2.88922 2.91971 2.09848 2.09292 2.09268 2.08530 2.09116 2.08990 2.91816 2.09537 2.09613 2.91621 2.09646 2.08922 2.08986 2.08889 2.09040 2.09193 2.08901 2.09101 2.90006 2.88983 2.09763 2.09804 2.08582 2.08848 2.08743 2.08562 2.08750 2.08390 1.84588 2.01030 1.73781 1.95753 1.80212 2.08021 2.03322 2.08191 2.03216 2.06193 1.94544 1.91063 1.90777 1.90941 1.91764 1.87146 1.98255 1.87764 1.90129 1.91531 1.91706 1.86606 1.96365 1.90300 1.79826 1.93398 1.94712 1.91294 1.85620 1.89663 1.89202 1.95413 1.95731 1.90519 1.96145 1.90745 1.91265 1.90905 1.91121 1.85923 1.96298 1.90435 1.89593 1.91436 1.92265 1.86061 1.93536 1.94339 1.93823 1.88237 1.87976 1.88217 1.94172 1.94313 1.93685 1.88085 1.87875 1.87970 1.89784 1.83517 1.87709 1.99149 1.92912 1.92726 2.08703 2.01481 2.18129 1.92374 1.92098 1.94728 1.89275 1.89146 1.88629 1.92514 1.91972 1.93492 1.89437 1.89166 1.89716 -1.70730 0.46484 2.71173 -0.96726 3.11121 0.84996 -2.12071 2.26309 0.07919 1.35708 -0.79578 -2.82680 3.07795 0.97131 -1.09732 -1.46450 2.67911 0.62492 3.07066 -0.08134 -3.13986 0.01321 3.08402 -1.06368 1.07292 -1.08432 1.05116 -3.09542 0.96076 3.09623 -1.05034 3.13795 1.01521 -1.01609 1.02239 -1.10034 -3.13165 -1.02771 3.13274 1.10144 1.10203 -3.11195 -0.96335 -3.05768 -0.98847 1.16013 -1.04082 1.02839 -3.10619 3.13789 1.00956 -1.01235 1.03554 -1.09279 -3.11470 -1.01115 -3.13948 1.12179 -1.04328 -3.13935 1.04608 1.07854 -1.01752 -3.11528 3.10994 1.01387 -1.08388 -1.04680 3.13811 1.04458 1.07584 -1.02243 -3.11596 3.11862 1.02035 -1.07317 -1.01583 -3.10278 1.08647 1.02628 -1.06067 3.12858 -3.07256 1.12368 -0.97026 1.06788 -3.12627 -1.02753 -1.01010 1.07894 -3.10551 3.08775 -1.10640 0.99234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.009402 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.237914e-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 1 1 1 1 2 3 4 4 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 2 3 5 6 9 10 15 16 16 9 11 19 20 10 12 21 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 43 44 1.7355 1.7211 1.5947 1.7668 1.4935 1.4989 1.5126 1.3722 1.3013 1.5349 1.5473 1.1077 1.1076 1.5289 1.545 1.1105 1.1075 1.1074 1.1035 1.1066 1.1059 1.5442 1.1088 1.1092 1.5432 1.1094 1.1056 1.1059 1.1054 1.1062 1.107 1.1055 1.1065 1.5346 1.5292 1.11 1.1102 1.1038 1.1052 1.1046 1.1037 1.1047 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 1 1 15 1 9 9 9 11 11 19 10 10 10 12 12 21 2 2 2 7 7 23 3 3 3 8 8 25 7 7 7 13 13 27 8 8 8 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 4 4 4 17 17 18 4 4 6 15 15 15 39 39 40 15 15 15 42 42 43 1 1 1 1 1 1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 17 17 17 18 18 18 18 18 18 3 5 6 5 6 6 9 10 16 16 11 19 20 19 20 20 12 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 17 18 37 18 37 37 6 38 38 39 40 41 40 41 41 42 43 44 43 44 44 105.7647 115.1828 99.568 112.156 103.2533 119.1871 116.4964 119.2887 116.4323 118.1417 111.4656 109.4715 109.3063 109.4013 109.8718 107.2274 113.5926 107.579 108.9363 109.7388 109.8409 106.9169 112.5081 109.0341 103.034 110.8091 111.5611 109.603 106.3523 108.6651 108.407 111.9633 112.1452 109.1612 112.3828 109.2892 109.5857 109.3806 109.504 106.5259 112.4692 109.1107 108.6304 109.6855 110.1603 106.6038 110.8885 111.3478 111.0524 107.8516 107.7026 107.8402 111.2521 111.3342 110.9719 107.7655 107.6445 107.6992 108.7395 105.147 107.5479 114.104 110.5303 110.4243 119.5791 115.4398 124.9781 110.2225 110.064 111.5716 108.4466 108.3724 108.0757 110.3023 109.9914 110.8631 108.5395 108.3845 108.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 6 2 5 6 2 3 5 1 1 1 1 1 1 16 16 16 15 15 1 1 11 11 11 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 10 10 10 21 21 21 22 22 22 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 18 18 18 37 37 37 4 4 4 17 17 17 37 37 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 2 2 3 3 3 6 6 6 9 9 9 10 10 10 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 9 9 9 10 10 10 16 16 16 7 23 24 8 25 26 17 18 37 6 38 4 38 2 23 24 2 23 24 2 23 24 13 27 28 13 27 28 13 27 28 3 25 26 3 25 26 3 25 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -97.8122 26.6434 155.3799 -55.358 178.3185 48.7607 -121.5208 129.6492 4.5243 77.7622 -45.5876 -161.9569 176.4143 55.7149 -62.8104 -83.8971 153.5136 35.8179 175.9365 -4.6603 -179.8953 0.7624 176.6945 -60.952 61.4659 -62.1329 60.2206 -177.3615 55.042 177.3954 -60.1867 179.7937 58.169 -58.2158 58.5801 -63.0446 -179.4294 -58.8823 179.493 63.1081 63.1634 -178.2847 -55.1762 -175.1715 -56.6196 66.4889 -59.6152 58.9367 -177.9548 179.7957 57.8513 -57.9948 59.3416 -62.6028 -178.4489 -57.9249 -179.8693 64.2846 -59.7748 -179.8707 59.9373 61.7979 -58.2981 -178.4901 178.1885 58.0926 -62.0995 -59.9685 179.8081 59.8579 61.6492 -58.5742 -178.5244 178.6916 58.4682 -61.482 -58.2053 -177.7787 62.2479 58.7994 -60.7741 179.2526 -176.0463 64.3803 -55.5931 61.184 -179.1233 -58.8743 -57.8767 61.816 -177.9349 176.9128 -63.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.10646099999985 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.658530 0.000000 1.634853 2.594223 0.000000 3.866115 4.549243 4.867744 0.000000 1.481107 2.647844 2.595120 4.444591 0.000000 1.734104 2.603127 2.711643 2.224341 2.737686 0.000000 3.337041 2.440174 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4.515914 2.621488 3.182023 3.828151 0.000000 7.158035 7.890985 8.234662 3.397045 7.371857 5.667961 10.262491 9.804242 8.995883 8.557817 11.457314 9.723718 12.751084 11.157714 2.171146 4.531841 2.843524 1.104659 10.157853 10.599618 10.261259 10.584696 8.750078 9.256532 8.891043 7.749932 11.293433 11.701790 9.066384 9.404885 12.705605 13.602781 13.074068 11.595552 11.275396 11.863394 2.540887 4.613815 3.204102 2.663933 3.851372 1.792660 0.000000 6.228783 6.636852 7.403903 2.647156 6.688443 4.686503 9.090966 8.971772 7.758628 7.602243 10.284073 9.160783 11.623528 10.656692 2.180770 3.760745 3.522096 1.102753 9.139604 9.345437 9.358414 9.714746 7.636984 7.875650 7.744697 6.835308 10.217573 10.412246 8.576619 8.937126 11.700270 12.471832 11.874067 11.025240 10.946032 11.310163 2.510921 4.097486 3.822779 3.848829 4.360283 1.789368 1.793725 0.000000 0.3621885 0.1710388 0.1257376 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= 226 227 227 227 227 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 13530 NPrTT= 66158 LenC2= 11211 LenP2D= 33301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.98D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1167.89170120673 -1167.86221640153 0.029484805204 -1168.32744730621 -0.465230904680 -1164.78833113824 3.539116167966 -1168.20464373884 -3.416312600603 -1168.53833642005 -0.333692681212 -1168.55490156625 -0.016565146193 -1168.55853241498 -0.003630848732 -1168.55938137722 -0.000848962240 -1168.55946015184 -0.000078774618 -1168.55946175798 -0.000001606142 -1168.55965736228 -0.000195604300 -1168.55965849561 -0.000001133330 -1168.55965814689 0.000000348717 -1168.55965877622 -0.000000629332 -1168.55965878721 -0.000000010990 -1168.55965878809 -0.000000000876 -1168.55965878827 -0.000000000184 -1168.55965878827 0.000000000006 -1168.55965878827 -0.000000000003 -1168.55965879 20 1.164647872814e+03 -5.933896791260e+03 2.005401547997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.93700760e-01 8.29889697e-01 5.18830838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 8 8 8 8 7 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 1 0.038199603 -0.005481116 0.063123130 0.001788527 0.014272178 0.023563545 -0.003909466 -0.022276797 -0.006624294 -0.005176555 0.000370174 -0.001519311 -0.021549945 0.038996472 -0.113752543 -0.006853156 -0.001052948 -0.002655256 -0.002370103 -0.000834347 -0.002703781 0.003434936 -0.005843242 0.002252130 -0.014475620 0.008473468 0.012056422 -0.010180465 -0.022174596 0.003721727 -0.001037959 0.002279305 -0.000935434 0.004531881 0.006894114 -0.000432249 -0.005614770 -0.001484119 -0.000810008 0.004217248 0.000895364 0.002442150 0.005338525 0.002124731 0.004804597 0.011836722 -0.011922996 0.018854831 0.004851785 -0.001779973 -0.008266217 0.005593889 0.004793232 0.005969300 -0.000102014 0.003207883 -0.001211727 -0.000947986 0.003233334 0.001299333 0.000870882 -0.001465172 0.002395029 -0.002210630 0.001629917 0.003656223 0.000238815 -0.001344874 -0.000041806 -0.006718152 -0.002604153 -0.003734359 0.003458068 -0.000071853 0.005462519 0.000870786 0.000722991 -0.001366335 0.000333733 -0.000163005 -0.000485367 0.000497929 0.000469440 0.000870653 -0.001013992 -0.001324480 0.001793942 -0.003056950 -0.003921759 0.000653377 0.002155924 -0.003838007 -0.004361514 -0.006570578 0.000671875 -0.000380696 0.001657829 -0.001798606 0.006376493 -0.002039802 -0.007128906 0.002376546 0.005741477 0.001586102 0.003288159 0.001114796 -0.000252287 -0.006910769 0.003551032 0.000322185 -0.000304311 -0.007755208 -0.000926559 -0.003360530 0.000851676 -0.002410080 0.003377551 0.003512508 0.004502498 -0.000535080 -0.004883554 0.001150909 -0.004014700 0.000380156 -0.003488277 -0.003146949 0.004008602 0.004714234 -0.001955628 -0.002570428 0.002277747 0.001171208 0.113752543 0.013666339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1168.59755196267 -1168.59755970365 -0.000007740974 -1168.59755957734 0.000000126309 -1168.59755973091 -0.000000153572 -1168.59755973492 -0.000000004015 -1168.59755973524 -0.000000000319 -1168.59755973545 -0.000000000205 -1168.59755973548 -0.000000000032 -1168.59755974 8 1.163392792691e+03 -5.799171099418e+03 1.938921943637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.495904 -18.816561 -18.780671 -18.778784 -18.734636 -14.008512 -10.016479 -9.984448 -9.945616 -9.942655 -9.907748 -9.904366 -9.893122 -9.890643 -9.889292 -9.881512 -9.880091 -9.875013 -6.465732 -4.682261 -4.681829 -4.681312 -0.999007 -0.956450 -0.916476 -0.871041 -0.839579 -0.735899 -0.717166 -0.711919 -0.656049 -0.646631 -0.644299 -0.604231 -0.570965 -0.563027 -0.546333 -0.526654 -0.517302 -0.509368 -0.485004 -0.456758 -0.451816 -0.425283 -0.418521 -0.408319 -0.405150 -0.393440 -0.387426 -0.383297 -0.379507 -0.367265 -0.363478 -0.362063 -0.355801 -0.342278 -0.338848 -0.335495 -0.330764 -0.326817 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74227 1.22728 0.95452 1.02597 1.04350 0.26915 1.82959 1.82843 1.83071 0.16539 0.16574 0.16457 0.56034 0.54166 0.57798 0.33605 0.32049 0.13714 1.13246 0.85932 0.94199 0.95132 0.97497 1.28045 1.13386 0.26846 0.50800 0.44463 1.13245 0.85933 0.93705 0.97470 1.29434 1.02228 1.07634 0.50500 0.35494 0.35457 1.13242 0.85928 0.95577 0.88911 1.07236 1.15602 1.18279 0.24424 0.33735 0.36649 1.13272 0.85905 0.96428 1.01188 1.18091 1.17585 0.95470 0.49673 0.49641 0.35706 1.15977 0.83034 0.87294 0.83797 0.91265 0.93589 1.07378 0.16914 0.22449 0.34962 1.17429 0.81426 0.72827 0.60381 0.87077 0.86974 0.92568 0.07515 0.09442 0.18367 1.17430 0.81421 0.72673 0.61507 0.90691 0.85242 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0.000000797 0.000000544 -0.000001186 -0.000001098 -0.000000526 -0.000001600 -0.000000720 -0.000000293 -0.000000590 -0.000000516 0.000000984 -0.000001153 -0.000000893 0.000002864 -0.000000402 0.000000582 0.000002539 -0.000001402 -0.000000250 253.10646099999985 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000264621 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H26NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.10646099999985 0 1 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16668.inp" -scrdir="/scratch/" chk=000264621-Freq.chk nprocshared=4 mem=3GB #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 000264621 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 31 16 16 16 16 14 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000058 0.081317 0.026023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.2588065888 240 548 240 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.10646099999985 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.735497 0.000000 1.721084 2.756286 0.000000 3.934093 4.772341 4.890966 0.000000 1.594733 2.812550 2.752362 4.536001 0.000000 1.766848 2.674522 2.734624 2.310665 2.900526 0.000000 3.412078 2.518216 3.632515 7.148912 3.752142 4.950451 0.000000 4.059731 4.596030 2.423770 6.480467 5.160195 4.565379 4.986039 0.000000 2.748648 1.493458 3.655843 6.048535 3.147955 4.039992 1.534904 5.449785 0.000000 2.780807 3.252233 1.498898 5.179021 4.133797 3.143061 4.260887 1.528907 4.340015 0.000000 4.801131 3.884302 5.094674 8.486930 4.801011 6.372572 1.547269 6.362750 2.547181 5.773480 0.000000 4.610564 5.589881 2.972527 6.574205 5.438045 4.972104 6.074886 1.545045 6.480837 2.572080 7.417473 0.000000 5.816894 5.085896 5.701732 9.664631 5.819031 7.454917 2.568724 6.513871 3.928392 6.279367 1.544222 7.532420 0.000000 6.058917 6.958086 4.371760 8.078588 6.773739 6.514124 7.080988 2.567317 7.711015 3.941753 8.286685 1.543194 8.134652 0.000000 5.078772 6.015608 6.117124 1.512558 5.298009 3.660304 8.308551 7.800902 7.152103 6.565756 9.553322 7.719701 10.770831 9.181969 0.000000 2.642761 3.663739 3.778652 1.372151 3.169366 1.301346 5.911670 5.686508 4.863630 4.350536 7.227350 5.857476 8.385637 7.385971 2.453236 0.000000 5.579405 6.826901 6.314582 2.476783 5.661215 4.300182 8.953863 7.827386 7.972656 6.808006 10.232333 7.442806 11.322668 8.793885 1.534649 3.176097 0.000000 6.264007 6.942291 7.304230 2.415608 6.648296 4.691912 9.362049 8.817142 8.117688 7.543798 10.608396 8.821312 11.883028 10.277804 1.529231 3.646984 2.571101 0.000000 3.073777 2.788726 3.008465 6.991130 3.229136 4.766446 1.107653 4.436298 2.171698 3.876161 2.181640 5.333834 2.800217 6.298568 8.106415 5.694911 8.573346 9.281424 0.000000 3.787696 2.731008 3.687845 7.386669 4.487281 5.134616 1.107631 4.539012 2.169550 3.916590 2.187690 5.816584 2.809932 6.750359 8.667156 6.243991 9.322170 9.635995 1.783383 0.000000 4.896796 5.204182 3.383892 6.984191 6.134005 5.182568 5.645133 1.110468 6.105112 2.143883 7.002654 2.186141 7.103093 2.811665 8.361164 6.340178 8.428911 9.239727 5.245903 5.018645 0.000000 4.267440 4.641193 2.641863 7.220602 5.193946 5.140205 4.450101 1.107530 5.203574 2.159443 5.683766 2.185262 5.635947 2.800875 8.525974 6.283381 8.593563 9.606990 3.848020 3.984651 1.781996 0.000000 2.853706 2.129670 4.029665 6.004080 2.679944 4.194444 2.188597 6.099442 1.107398 4.989080 2.814284 6.942770 4.247944 8.195706 6.920383 4.760616 7.717456 7.964549 2.523292 3.096946 6.868751 5.861845 0.000000 3.616197 2.047309 4.564446 6.457754 4.122451 4.606890 2.195115 6.175636 1.103498 5.019242 2.828096 7.324632 4.263751 8.553131 7.569169 5.405840 8.544357 8.371081 3.101541 2.529783 6.694492 5.955475 1.806658 0.000000 2.973632 2.801526 2.129062 5.522147 4.430224 3.405369 3.749740 2.197196 3.823160 1.106592 5.246352 3.538713 5.807421 4.760156 6.974894 4.699560 7.427440 7.840977 3.642480 3.210172 2.483640 2.518198 4.657618 4.321989 0.000000 3.025129 3.647426 2.125239 4.439799 4.440752 2.731367 5.138122 2.198952 4.951011 1.105929 6.678955 2.823566 7.302414 4.267037 5.843443 3.848020 6.058536 6.723690 4.808129 4.836503 2.551180 3.099277 5.536151 5.557660 1.803052 0.000000 4.884204 4.181883 5.393074 8.483365 4.529058 6.497104 2.181055 6.949718 2.772295 6.298868 1.108820 7.851129 2.179565 8.764779 9.409861 7.185312 10.066691 10.519550 2.529974 3.099203 7.698749 6.310100 2.581458 3.155762 5.900116 7.149364 0.000000 5.370398 4.153388 5.807799 8.822274 5.501901 6.781888 2.185193 7.024865 2.777462 6.334134 1.109226 8.195012 2.181464 9.102177 9.906147 7.637040 10.720317 10.843663 3.098020 2.542092 7.555788 6.402002 3.147668 2.603942 5.654669 7.179602 1.777518 0.000000 4.806241 5.861517 3.364166 6.053018 5.729507 4.764434 6.745554 2.177220 6.939182 2.801813 8.169276 1.109398 8.423533 2.183031 7.164797 5.544027 6.814065 8.173917 6.074078 6.486952 2.529115 3.096073 7.388560 7.734255 3.813219 2.599781 8.583618 8.889886 0.000000 4.138951 5.346597 2.593569 6.297045 4.688058 4.690933 5.770504 2.168137 6.143315 2.793846 7.062246 1.105565 7.225879 2.186260 7.330002 5.451522 6.992144 8.560415 4.906827 5.713851 3.089820 2.531289 6.445029 7.086450 3.818749 3.116339 7.353785 7.922195 1.775949 0.000000 5.664396 5.262839 5.364843 9.588184 5.532038 7.373935 2.831175 6.137267 4.251605 6.062963 2.196694 6.981424 1.105906 7.491055 10.654446 8.273471 11.062712 11.858755 2.609638 3.170227 6.822497 5.204964 4.460841 4.823237 5.776110 7.112945 2.541661 3.106643 7.930752 6.589770 0.000000 6.790401 6.019201 6.768719 10.600681 6.661364 8.436241 3.533148 7.606976 4.743580 7.381580 2.202111 8.600151 1.105395 9.151726 11.656456 9.312245 12.236367 12.764346 3.815354 3.826014 8.186171 6.707258 4.936858 4.954820 6.895842 8.398007 2.525763 2.526572 9.507446 8.265528 1.787296 0.000000 6.091344 5.241675 5.782315 9.892318 6.358132 7.628239 2.835087 6.219124 4.257455 6.097852 2.198985 7.364336 1.106193 7.880435 11.099245 8.672071 11.664807 12.150778 3.165201 2.624447 6.656146 5.312172 4.815411 4.483195 5.522256 7.142091 3.106889 2.548299 8.259872 7.218451 1.786245 1.787398 0.000000 6.689726 7.422251 5.006681 8.526360 7.575493 7.003345 7.601936 2.838039 8.233488 4.264694 8.827104 2.201216 8.647332 1.107004 9.696447 7.938942 9.358984 10.679100 6.929881 7.126991 2.629469 3.164362 8.826208 8.984523 4.950038 4.504164 9.406903 9.561226 2.550669 3.112935 8.089909 9.670679 8.264876 0.000000 6.642864 7.724169 5.030194 8.368701 7.208147 7.012831 7.925975 3.531245 8.500870 4.765216 9.117606 2.201078 8.973914 1.105457 9.340579 7.738528 8.774199 10.463909 7.072530 7.689740 3.826564 3.817400 8.888596 9.393977 5.681083 4.953817 9.507573 9.982141 2.531383 2.536090 8.256711 9.969527 8.797150 1.787254 0.000000 6.226129 7.022899 4.523159 8.702566 6.817870 6.954257 6.749563 2.832666 7.573704 4.261323 7.810764 2.197299 7.481562 1.106511 9.819596 7.874654 9.488997 10.979498 5.929651 6.430704 3.177660 2.613296 8.050530 8.433282 4.957245 4.823886 8.295798 8.666950 3.109033 2.550354 6.774831 8.448428 7.221460 1.786726 1.786102 0.000000 4.993151 5.878584 6.248259 2.128944 4.937371 3.845108 8.060535 8.179301 6.837080 6.896648 9.184824 8.156620 10.459443 9.636221 1.110019 2.561797 2.186808 2.180693 7.883762 8.542396 8.829971 8.791753 6.453599 7.244854 7.249459 6.317435 8.929559 9.524039 7.727857 7.657852 10.361177 11.278684 10.882566 10.228933 9.818597 10.175702 0.000000 2.846009 3.998205 4.140772 2.103382 2.762923 2.140706 6.001403 6.274986 4.941492 5.012052 7.180954 6.345169 8.361625 7.835638 2.548550 1.110235 3.139640 3.927892 5.714960 6.514281 7.049420 6.754203 4.590632 5.558668 5.398590 4.666473 6.970410 7.646993 6.132578 5.764460 8.196083 9.222664 8.783298 8.503754 8.119396 8.240766 2.232781 0.000000 5.906308 7.144322 6.403333 2.707639 6.216155 4.495959 9.311076 7.603176 8.404722 6.680243 10.673796 7.149480 11.701765 8.443504 2.178186 3.579625 1.103767 2.824633 8.918002 9.563591 8.096200 8.467262 8.278260 8.971229 7.344469 5.815228 10.607799 11.165624 6.390753 6.830928 11.430781 12.665405 11.953604 8.914079 8.389793 9.235258 3.101084 3.827608 0.000000 6.551924 7.793310 7.342226 3.443802 6.471631 5.340570 9.886538 8.891895 8.869709 7.894437 11.107290 8.444495 12.220788 9.754220 2.177223 4.153711 1.105178 2.838002 9.499605 10.311994 9.509846 9.641906 8.528341 9.428341 8.517693 7.158985 10.868569 11.593535 7.812841 7.949440 11.947688 13.100628 12.615477 10.343926 9.664921 10.446661 2.555242 3.947877 1.792122 0.000000 5.025802 6.450015 5.677615 2.761442 4.927855 4.022455 8.382655 7.275640 7.515866 6.341679 9.631969 6.800699 10.649434 8.122335 2.195875 2.970312 1.104623 3.528765 7.898300 8.809030 7.981823 7.968228 7.207726 8.201020 7.044573 5.710897 9.425650 10.208753 6.271297 6.230172 10.310121 11.555009 11.035074 8.783089 8.066504 8.752109 2.521555 2.725463 1.790834 1.788625 0.000000 6.580275 7.269515 7.410511 2.659003 7.152839 4.890473 9.724508 8.649357 8.557476 7.455075 11.054281 8.611083 12.267914 10.017282 2.174357 4.020357 2.817410 1.103661 9.625747 9.889060 8.965206 9.525408 8.524830 8.815786 7.783746 6.530238 11.058418 11.299219 7.859556 8.467149 12.229743 13.198615 12.450726 10.326803 10.183722 10.799053 3.097054 4.515914 2.621488 3.182022 3.828151 0.000000 7.158035 7.890985 8.234662 3.397046 7.371858 5.667961 10.262492 9.804241 8.995883 8.557817 11.457314 9.723718 12.751083 11.157714 2.171146 4.531841 2.843524 1.104658 10.157854 10.599618 10.261259 10.584696 8.750078 9.256532 8.891043 7.749932 11.293433 11.701790 9.066384 9.404886 12.705606 13.602781 13.074069 11.595552 11.275395 11.863394 2.540888 4.613815 3.204101 2.663933 3.851372 1.792660 0.000000 6.228783 6.636851 7.403903 2.647157 6.688443 4.686504 9.090967 8.971772 7.758628 7.602243 10.284073 9.160784 11.623528 10.656692 2.180771 3.760745 3.522096 1.102753 9.139604 9.345437 9.358414 9.714746 7.636984 7.875650 7.744697 6.835309 10.217572 10.412246 8.576620 8.937126 11.700270 12.471832 11.874068 11.025241 10.946031 11.310163 2.510921 4.097487 3.822779 3.848829 4.360283 1.789368 1.793725 0.000000 C12H26NO4P 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 0 253.10646099999985 AuxInfo=1/0/N:13,14,17,18,11,12,7,8,9,10,16,15,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:11.3,13.2,14.1,18.4/rA:44P4OOOO1N2CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1;;;s2s7;s3s8;s7;s8;s11;s12;s4;s4s6;s15;s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621885 0.1710388 0.1257376 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= 13530 NPrTT= 66158 LenC2= 11211 LenP2D= 33301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.98D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1167.93502121462 -1167.72597173841 0.209049476218 -1168.15686698072 -0.430895242311 -1166.53199831372 1.624868666999 -1168.51815262788 -1.986154314165 -1168.58677159855 -0.068618970669 -1168.59487295470 -0.008101356143 -1168.59703576009 -0.002162805395 -1168.59726543711 -0.000229677022 -1168.59730973797 -0.000044300853 -1168.59731460378 -0.000004865815 -1168.59750255140 -0.000187947619 -1168.59750151526 0.000001036139 -1168.59750329432 -0.000001779058 -1168.59750352829 -0.000000233967 -1168.59750370996 -0.000000181672 -1168.59750371255 -0.000000002597 -1168.59750371316 -0.000000000611 -1168.59750371318 -0.000000000011 -1168.59750371320 -0.000000000024 -1168.59750371 20 1.163392984941e+03 -5.799171572732e+03 1.938922277489e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.44D+02 6.51D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 7.33D+01 1.69D+00. 132 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.79D-01 7.41D-02. 132 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.20D-05 4.38D-04. 59 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.30D-09 4.95D-06. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.10D-13 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 593 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.913 -2.312 174.526 3.252 -3.137 145.542 323.934 -5.056 256.998 6.382 -19.980 279.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3504.100S 2018-02-26T17:52:07.000+01:00 -76.49589 -18.81655 -18.78065 -18.77877 -18.73461 -14.00850 -10.01647 -9.98444 -9.94562 -9.94266 -9.90774 -9.90436 -9.89314 -9.89065 -9.88931 -9.88152 -9.88010 -9.87502 -6.46572 -4.68225 -4.68182 -4.68130 -0.99900 -0.95644 -0.91647 -0.87103 -0.83957 -0.73589 -0.71718 -0.71193 -0.65605 -0.64663 -0.64429 -0.60423 -0.57096 -0.56303 -0.54633 -0.52665 -0.51731 -0.50937 -0.48500 -0.45675 -0.45181 -0.42528 -0.41853 -0.40831 -0.40515 -0.39344 -0.38743 -0.38330 -0.37951 -0.36726 -0.36347 -0.36206 -0.35579 -0.34228 -0.33884 -0.33549 -0.33076 -0.32681 -0.32239 -0.31560 -0.30612 -0.30312 -0.29452 -0.28786 -0.28434 -0.27966 -0.27854 -0.27231 -0.26047 -0.25058 -0.23798 -0.23274 -0.22731 -0.22015 -0.06317 -0.03439 0.02916 0.03886 0.05215 0.06784 0.07630 0.08341 0.08823 0.08923 0.09748 0.09824 0.10719 0.11181 0.11374 0.11882 0.12931 0.13946 0.14119 0.14517 0.14784 0.15456 0.15580 0.16026 0.16299 0.16744 0.17255 0.17375 0.17481 0.18046 0.18330 0.18604 0.18848 0.19426 0.19624 0.19948 0.20643 0.21760 0.22078 0.23131 0.23474 0.24034 0.24347 0.24610 0.25605 0.26014 0.27140 0.27632 0.27908 0.28049 0.28943 0.29496 0.30217 0.30644 0.31128 0.31400 0.31614 0.31744 0.32637 0.34095 0.34391 0.34705 0.35041 0.35423 0.36501 0.37458 0.38672 0.40526 0.40793 0.41658 0.42429 0.43798 0.44197 0.44827 0.45686 0.47284 0.49044 0.49066 0.49573 0.52253 0.52907 0.55075 0.56141 0.60458 0.62827 0.67407 0.68090 0.71072 0.71867 0.74889 0.76167 0.76833 0.79563 0.80946 0.81999 0.83810 0.84026 0.85414 0.86810 0.87512 0.91431 0.92481 0.93237 0.94353 0.95096 0.95697 0.96729 0.98464 0.99146 1.00078 1.02466 1.03390 1.03563 1.04229 1.05509 1.06085 1.07440 1.08388 1.08647 1.09326 1.10435 1.11121 1.11915 1.12270 1.13906 1.15342 1.16855 1.17336 1.19322 1.20522 1.21420 1.23916 1.24381 1.25697 1.27783 1.35806 1.39119 1.40994 1.55109 1.61122 1.67621 1.77443 4.65809 4.74531 4.78933 6.28523 22.38626 22.46179 22.47375 22.49095 22.57864 22.58443 22.60262 22.61079 22.63857 22.64417 22.66571 22.67452 31.49969 41.46754 41.47817 41.51457 41.56119 166.65390 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 P O O O O N 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 H 1.279908 -0.495613 -0.511289 -0.195813 -0.629722 -0.366735 -0.340252 -0.363925 -0.308692 -0.255284 -0.345835 -0.339803 -0.685726 -0.688472 0.003114 -0.064578 -0.657994 -0.670257 0.231344 0.196692 0.190113 0.208256 0.231063 0.222902 0.226444 0.232357 0.201915 0.191588 0.185601 0.234990 0.216840 0.216334 0.209440 0.203119 0.216647 0.211107 0.203142 0.241585 0.236109 0.218149 0.231262 0.232409 0.208509 0.239051 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 P O O O O N C C C C C C C C C C C C 1.279908 -0.495613 -0.511289 -0.195813 -0.629722 -0.366735 0.087784 0.034444 0.145273 0.203518 0.047668 0.080787 -0.043112 -0.057599 0.206256 0.177006 0.027527 0.009713 0.00000 1.12991170e+00 -1.85250276e-01 -2.24737057e-01 2.36912728e+02 -2.31245954e+00 1.74526059e+02 3.25174399e+00 -3.13737133e+00 1.45542215e+02 -18.6780 -4.5491 -1.7291 -0.0006 0.0008 0.0011 8.9045 13.2054 19.0097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2258 12.9324 18.1570 20.1186 37.8546 47.5591 51.0847 65.8744 79.8239 87.3826 101.7203 105.2991 130.5175 170.5043 181.8866 187.8962 190.4119 204.7322 210.9717 224.7626 241.5511 245.1499 247.8041 267.4088 281.5260 311.8497 337.8637 373.2772 388.5330 403.7819 420.4929 434.6958 484.7729 501.9995 518.9705 623.6177 695.0530 716.4740 742.4231 751.6534 802.2897 826.3648 843.4380 852.0342 898.6444 903.0988 913.3415 924.5870 931.4993 939.1803 940.7701 955.0175 982.5623 1025.2710 1032.8732 1034.6561 1069.1938 1074.9297 1096.2751 1115.3625 1125.1368 1135.0653 1150.2307 1156.8198 1167.0067 1189.0407 1211.6577 1223.2399 1238.3547 1272.8672 1287.5049 1289.5155 1290.7732 1307.4609 1313.5333 1329.0928 1350.4379 1355.6599 1364.1190 1369.3819 1371.8125 1386.0745 1390.5582 1391.8314 1401.4323 1448.1543 1454.9016 1457.3699 1465.1101 1468.3416 1469.2732 1475.8140 1476.5463 1478.4029 1479.1009 1480.9996 1486.1264 1486.7467 1488.0900 1609.1672 2968.9523 2969.1351 2969.2748 2971.2671 2976.0172 2977.5065 2981.7491 2984.7566 2989.5739 2994.2113 2998.5782 3001.4501 3013.0107 3025.5918 3044.7270 3045.0096 3064.3901 3071.7310 3072.7565 3073.4297 3075.2145 3085.9148 3086.8567 3095.3857 3101.0207 3108.1916 2.6092 3.0188 3.6872 4.0674 2.5173 3.2154 2.7085 3.0821 2.2360 4.6951 2.3738 3.1084 4.3843 4.0396 3.0976 1.1144 2.3733 2.8267 2.8172 1.3269 1.1849 1.6032 1.4514 2.8830 5.3677 4.6225 3.9059 5.3775 3.6882 3.9773 3.7580 4.1787 3.1875 5.3142 3.5224 5.6800 3.6076 6.3249 1.0741 1.3489 1.1582 1.8708 3.2985 2.2976 1.8776 2.8284 2.5461 1.1846 2.9703 1.5159 1.4068 1.2565 1.5172 3.7405 4.5610 5.9729 2.1179 2.4436 1.7854 2.4354 1.9551 1.7677 2.1688 1.6273 3.5392 2.3884 1.2648 1.3134 1.2953 1.2579 1.1209 1.1481 1.0842 1.2729 1.1784 1.5033 1.4482 1.2604 1.6403 1.2949 1.2310 1.2577 1.2168 1.2125 1.2166 1.0831 1.0474 1.0805 1.0485 1.0746 1.0492 1.0479 1.0655 1.0420 1.0454 1.0854 1.0522 1.0821 1.0800 7.0945 1.0572 1.0804 1.0586 1.0468 1.0368 1.0659 1.0831 1.0594 1.0378 1.0576 1.0365 1.0605 1.1001 1.0942 1.1020 1.1005 1.1074 1.0989 1.1018 1.1005 1.1001 1.0997 1.1062 1.1005 1.0996 1.1007 0.0004 0.0003 0.0007 0.0010 0.0021 0.0043 0.0042 0.0079 0.0084 0.0211 0.0145 0.0203 0.0440 0.0692 0.0604 0.0232 0.0507 0.0698 0.0739 0.0395 0.0407 0.0568 0.0525 0.1215 0.2507 0.2649 0.2627 0.4415 0.3280 0.3821 0.3915 0.4652 0.4413 0.7890 0.5590 1.3015 1.0268 1.9129 0.3488 0.4490 0.4392 0.7527 1.3825 0.9827 0.8933 1.3591 1.2514 0.5967 1.5185 0.7878 0.7336 0.6752 0.8630 2.3166 2.8669 3.7673 1.4265 1.6636 1.2642 1.7850 1.4583 1.3419 1.6906 1.2831 2.8399 1.9896 1.0941 1.1579 1.1704 1.2008 1.0948 1.1248 1.0643 1.2820 1.1979 1.5646 1.5561 1.3648 1.7984 1.4306 1.3649 1.4237 1.3863 1.3839 1.4078 1.3382 1.3063 1.3521 1.3261 1.3651 1.3344 1.3448 1.3686 1.3419 1.3476 1.4027 1.3692 1.4093 1.4090 10.8237 5.4907 5.6116 5.4989 5.4450 5.4100 5.5677 5.6739 5.5607 5.4648 5.5864 5.4912 5.6289 5.8842 5.9018 6.0190 6.0122 6.1267 6.1089 6.1293 6.1249 6.1294 6.1701 6.2101 6.2124 6.2301 6.2650 0.2407 0.3419 0.1350 3.0242 1.1365 0.1544 3.8982 0.7792 0.9628 0.7608 0.2462 0.7050 2.2933 0.6759 7.2058 1.1608 4.9256 15.5402 20.0392 2.5234 1.1447 1.7939 0.2434 3.0211 9.5640 2.5824 13.4706 22.3542 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