Gaussian 09 GINC-KIMIK2063 CBGUSER 000235472 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22630.inp" -scrdir="/scratch/" chk=000235472.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 000235472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 12 8 13 9 13 10 12 10 11 14 38 8 10 14 9 19 11 20 21 22 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.447 1.4581 1.4518 1.4545 1.4419 1.4534 1.4148 1.4635 1.4417 1.4316 1.4205 0.9928 1.5369 1.5653 1.5506 1.5436 1.1174 1.5342 1.1091 1.1027 1.1068 1.104 1.511 1.5119 1.5143 1.5148 1.1055 1.1097 1.0995 1.1009 1.0964 1.104 1.0965 1.0964 1.0975 1.0971 1.0988 1.0967 1.0991 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 10 14 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 5 5 7 5 5 5 9 9 22 1 1 1 4 4 15 2 2 2 3 3 17 6 6 6 7 7 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 12 11 38 8 10 14 10 14 14 7 9 19 9 19 19 8 11 20 11 20 20 5 7 21 7 21 21 9 22 23 22 23 23 4 15 16 15 16 16 3 17 18 17 18 18 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 111.4667 110.3382 110.7967 109.6687 115.2532 110.6307 104.4892 103.4692 107.7183 116.9944 113.0261 110.1173 107.6216 103.2242 106.928 117.5092 108.7679 112.0745 104.181 107.457 104.9786 113.3216 113.3238 112.6537 103.4757 104.1695 106.9258 114.1774 108.8659 117.8414 109.9192 102.5446 110.6443 112.361 111.7305 109.2826 103.6458 108.6791 109.1882 106.869 110.4299 117.1606 105.1165 109.8271 107.6514 107.6437 109.9841 116.0778 113.2942 109.3168 102.9032 110.3636 109.7525 111.0095 110.8548 110.9101 112.0912 107.4518 108.2298 107.1036 110.4176 111.7288 111.3388 106.7011 107.9947 108.4742 111.3787 111.3683 111.2308 108.3182 106.9618 107.3784 112.0125 110.5611 111.418 107.9758 107.1132 107.5599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 7 7 7 13 13 13 8 8 8 13 13 13 9 9 9 12 12 12 10 10 10 11 11 11 10 10 10 38 38 38 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 2 2 2 7 7 7 19 19 19 3 3 3 8 8 8 20 20 20 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 13 13 13 9 9 9 13 13 13 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 8 10 14 4 15 16 7 9 19 3 17 18 8 11 20 2 17 18 5 7 21 1 15 16 4 7 21 9 22 23 7 24 25 2 9 19 2 9 19 2 9 19 4 5 21 4 5 21 4 5 21 6 24 25 6 24 25 6 24 25 3 11 20 3 11 20 3 11 20 5 22 23 5 22 23 5 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 126.9098 3.9557 -112.6472 12.3034 125.7123 -105.395 147.8018 22.8788 -95.4841 -12.0137 103.5264 -129.2368 18.7014 -101.7969 138.0644 -5.0643 -122.1035 110.5589 -91.4176 28.2439 153.717 -25.8216 -140.5303 91.0088 162.4641 49.9132 -84.0667 -65.8424 174.4761 58.0303 -66.2915 57.2388 175.2765 142.0763 -102.0724 26.571 -104.2437 11.6076 140.251 25.2442 141.0955 -90.2611 -19.2912 92.8445 -137.5154 -133.5425 -21.4068 108.2333 95.607 -152.2573 -22.6172 -73.5466 163.4994 40.8421 41.3628 -81.5912 155.7515 174.2784 51.3245 -71.3328 -24.7274 91.7527 -138.2589 -142.9563 -26.4762 103.5122 89.9848 -153.5351 -23.5467 166.3228 -80.1693 43.0849 51.7885 165.2964 -71.4494 -78.5369 34.971 158.2252 -145.3589 -26.0772 93.5829 -34.0899 85.1919 -155.148 90.3499 -150.3683 -30.7083 73.8848 -167.531 -46.0704 -39.4555 79.1287 -159.4108 -162.0814 -43.4972 77.9634 176.2716 55.2342 -64.507 -69.801 169.1616 49.4204 53.9055 -67.1319 173.1269 -85.3517 154.1725 34.6169 160.6369 40.1611 -79.3946 38.1539 -82.3219 158.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10223 LenP2D= 33551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.87D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00382 0.00478 0.00577 0.00602 0.00681 0.00759 0.01053 0.01230 0.01390 0.02012 0.03039 0.03827 0.04017 0.04087 0.04723 0.04828 0.04871 0.05135 0.05266 0.05471 0.05719 0.05778 0.05784 0.05845 0.05860 0.05875 0.05883 0.05903 0.05911 0.06031 0.06351 0.06909 0.06983 0.07660 0.08735 0.08912 0.09176 0.09283 0.09391 0.10149 0.10980 0.11478 0.12041 0.12339 0.13065 0.13986 0.14242 0.14715 0.15499 0.15631 0.15858 0.15959 0.15998 0.16000 0.16000 0.16000 0.16010 0.16016 0.16082 0.16105 0.16171 0.16324 0.17033 0.19449 0.19936 0.21199 0.22427 0.24117 0.25514 0.27994 0.28362 0.30878 0.31050 0.31328 0.31760 0.31880 0.32528 0.32707 0.32830 0.32951 0.32953 0.33104 0.33226 0.33332 0.33426 0.33730 0.33766 0.33784 0.33837 0.33943 0.33962 0.34014 0.34057 0.34066 0.34086 0.34104 0.34272 0.35204 0.35882 0.36643 0.37890 0.38274 0.39226 0.39504 0.42281 0.43062 0.49197 RFO step: Lambda=-3.64298798D-07. 1 2 3 0.00156829 0.00000217 0.00000000 0.00000145 0.00000045 0.00000045 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.81176 2.82332 2.82299 2.81251 2.80132 2.83294 2.71169 2.83820 2.78770 2.78334 2.75536 1.88165 2.91971 2.95259 2.94370 2.91590 2.08911 2.90801 2.08185 2.09107 2.07916 2.09859 2.88849 2.89193 2.89846 2.88497 2.09943 2.08000 2.08572 2.08134 2.08457 2.07992 2.08550 2.08643 2.08501 2.08616 2.08451 2.08565 2.08441 2.08233 1.90239 1.85277 1.89485 1.88044 1.93885 1.85701 1.82017 1.77751 1.95751 2.03279 1.93926 1.92799 1.91125 1.77481 1.91208 2.03959 1.87762 1.94468 1.81587 1.92671 1.88251 1.94433 1.95666 1.93342 1.89059 1.81026 1.88090 1.97408 1.90788 1.99304 1.90040 1.85096 1.93702 1.94512 1.92307 1.90638 1.82545 1.93631 1.89231 1.87415 1.93507 1.99342 1.82988 1.93745 1.88375 1.88836 1.92220 1.99520 1.98008 1.93173 1.84817 1.89472 1.90421 1.90335 1.91588 1.93560 1.91648 1.89970 1.89909 1.89656 1.91548 1.92043 1.91346 1.90147 1.91392 1.89893 1.91367 1.92928 1.93264 1.89871 1.88629 1.90241 1.92596 1.91620 1.92412 1.89738 1.90182 1.89787 2.52559 0.40399 -1.65739 -0.05985 1.95559 -2.12531 2.83417 0.66565 -1.39362 -0.47110 1.56401 -2.51994 0.33045 -1.75735 2.41125 0.07557 -1.99304 2.09796 -1.49969 0.60211 2.72117 -0.35133 -2.40971 1.68480 2.96202 0.96554 -1.27610 -1.22257 2.96558 0.89713 -1.19573 0.93908 2.99949 2.71214 -1.56642 0.63532 -1.62832 0.37630 2.57804 0.59974 2.60436 -1.47708 -0.61268 1.43161 -2.65479 -2.57990 -0.53561 1.66118 1.46972 -2.76918 -0.57239 -1.33473 2.79325 0.72097 0.69487 -1.46034 2.75057 2.97864 0.82343 -1.24885 -0.60275 1.47304 -2.63230 -2.68220 -0.60641 1.57143 1.43293 -2.77447 -0.59662 3.02120 -1.22625 0.89301 1.01285 3.04859 -1.11534 -1.17796 0.85778 2.97704 -3.05180 -0.95198 1.14432 -1.06684 1.03299 3.12929 1.08645 -3.09691 -1.00061 1.07303 -3.11797 -1.03016 -0.92150 1.17069 -3.02469 -3.04151 -0.94932 1.13848 -3.00277 1.18725 -0.92287 -1.00392 -3.09708 1.07598 1.14462 -0.94855 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2.81193 2.82370 2.82270 2.81300 2.80109 2.83280 2.71181 2.83756 2.78762 2.78351 2.75524 1.88148 2.91970 2.95266 2.94388 2.91601 2.08909 2.90807 2.08184 2.09105 2.07920 2.09856 2.88844 2.89179 2.89838 2.88481 2.09943 2.07999 2.08570 2.08135 2.08455 2.07993 2.08553 2.08641 2.08502 2.08617 2.08448 2.08565 2.08440 2.08234 1.90244 1.85316 1.89496 1.88045 1.93893 1.85712 1.82056 1.77773 1.95667 2.03286 1.93912 1.92825 1.91135 1.77484 1.91203 2.03951 1.87768 1.94462 1.81569 1.92731 1.88226 1.94432 1.95712 1.93283 1.89070 1.81035 1.88065 1.97409 1.90786 1.99310 1.89993 1.85119 1.93685 1.94513 1.92358 1.90624 1.82550 1.93536 1.89286 1.87435 1.93512 1.99350 1.82989 1.93732 1.88354 1.88817 1.92262 1.99530 1.97993 1.93173 1.84806 1.89502 1.90410 1.90345 1.91637 1.93526 1.91636 1.89977 1.89910 1.89646 1.91572 1.92029 1.91384 1.90109 1.91391 1.89886 1.91367 1.92955 1.93251 1.89869 1.88618 1.90238 1.92601 1.91619 1.92425 1.89739 1.90168 1.89783 2.52374 0.40180 -1.65962 -0.05743 1.95782 -2.12323 2.83315 0.66466 -1.39454 -0.46875 1.56608 -2.51798 0.33270 -1.75528 2.41383 0.07265 -1.99572 2.09500 -1.49939 0.60251 2.72157 -0.35303 -2.41044 1.68380 2.96208 0.96542 -1.27629 -1.22301 2.96525 0.89692 -1.19551 0.93958 3.00002 2.71108 -1.56744 0.63422 -1.62884 0.37584 2.57749 0.59952 2.60419 -1.47734 -0.61156 1.43293 -2.65345 -2.57942 -0.53493 1.66188 1.47010 -2.76859 -0.57179 -1.33452 2.79335 0.72086 0.69494 -1.46037 2.75032 2.97891 0.82360 -1.24890 -0.60353 1.47286 -2.63290 -2.68308 -0.60669 1.57073 1.43208 -2.77471 -0.59729 3.02192 -1.22553 0.89391 1.01343 3.04917 -1.11458 -1.17754 0.85820 2.97764 -3.05415 -0.95413 1.14175 -1.06949 1.03052 3.12640 1.08405 -3.09912 -1.00324 1.07132 -3.12009 -1.03223 -0.92361 1.16817 -3.02716 -3.04397 -0.95220 1.13566 -3.00261 1.18725 -0.92293 -1.00393 -3.09725 1.07576 1.14507 -0.94825 -3.05843 -1.09520 3.09690 1.00637 -3.08357 1.10853 -0.98199 1.06936 -1.02173 -3.11225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000025 0.005708 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.415297e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 12 8 13 9 13 10 12 10 11 14 38 8 10 14 9 19 11 20 21 22 23 15 16 17 18 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.4879 1.494 1.4939 1.4883 1.4824 1.4991 1.435 1.5019 1.4752 1.4729 1.4581 0.9957 1.545 1.5624 1.5577 1.543 1.1055 1.5389 1.1017 1.1065 1.1002 1.1105 1.5285 1.5303 1.5338 1.5267 1.111 1.1007 1.1037 1.1014 1.1031 1.1006 1.1036 1.1041 1.1033 1.1039 1.1031 1.1037 1.103 1.1019 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 7 8 9 10 10 14 1 1 1 8 8 10 2 2 2 7 7 9 3 3 3 8 8 11 4 4 4 5 5 7 5 5 5 9 9 22 1 1 1 4 4 15 2 2 2 3 3 17 6 6 6 7 7 24 12 12 12 26 26 27 12 12 12 29 29 30 13 13 13 32 32 33 13 13 13 35 35 36 1 2 3 4 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 12 11 38 8 10 14 10 14 14 7 9 19 9 19 19 8 11 20 11 20 20 5 7 21 7 21 21 9 22 23 22 23 23 4 15 16 15 16 16 3 17 18 17 18 18 7 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.999 106.1561 108.5667 107.7416 111.088 106.3986 104.2883 101.8438 112.1568 116.4701 111.1115 110.4659 109.5067 101.6893 109.554 116.8596 107.5796 111.4218 104.0418 110.3921 107.8601 111.402 112.1082 110.7766 108.3227 103.7204 107.7677 113.1066 109.3137 114.1927 108.8852 106.0521 110.9828 111.4471 110.1836 109.2272 104.5907 110.9422 108.4215 107.381 110.8716 114.2144 104.8444 111.0079 107.9308 108.1949 110.1341 114.3166 113.4505 110.68 105.8926 108.5597 109.1031 109.0541 109.7718 110.9015 109.8064 108.8447 108.8098 108.6648 109.7491 110.0328 109.6334 108.946 109.6598 108.8007 109.6451 110.5396 110.7323 108.7879 108.0762 109.0002 110.3495 109.7902 110.2438 108.712 108.9662 108.7402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 7 7 7 13 13 13 8 8 8 13 13 13 9 9 9 12 12 12 10 10 10 11 11 11 10 10 10 38 38 38 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 1 1 1 8 8 8 10 10 10 2 2 2 7 7 7 19 19 19 3 3 3 8 8 8 20 20 20 1 1 1 4 4 4 16 16 16 1 1 1 4 4 4 15 15 15 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 13 13 13 9 9 9 13 13 13 10 10 10 12 12 12 10 10 10 11 11 11 14 14 14 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 10 14 4 15 16 7 9 19 3 17 18 8 11 20 2 17 18 5 7 21 1 15 16 4 7 21 9 22 23 7 24 25 2 9 19 2 9 19 2 9 19 4 5 21 4 5 21 4 5 21 6 24 25 6 24 25 6 24 25 3 11 20 3 11 20 3 11 20 5 22 23 5 22 23 5 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 144.7057 23.1469 -94.9613 -3.4293 112.0468 -121.7712 162.3861 38.1391 -79.8483 -26.992 89.6114 -144.382 18.9332 -100.6885 138.1544 4.3298 -114.193 120.204 -85.9261 34.4981 155.9115 -20.1299 -138.0661 96.5318 169.7112 55.3216 -73.1154 -70.0483 169.9152 51.4018 -68.5102 53.8055 171.8583 155.3944 -89.7495 36.4011 -93.2957 21.5604 147.711 34.3626 149.2187 -84.6307 -35.104 82.0253 -152.1082 -147.8174 -30.688 95.1784 84.2085 -158.6621 -32.7956 -76.4744 160.0414 41.3085 39.8131 -83.6711 157.596 170.6635 47.1793 -71.5536 -34.5351 84.399 -150.8196 -153.679 -34.7449 90.0365 82.1008 -158.9652 -34.1837 173.1019 -70.2588 51.1658 58.0321 174.6714 -63.9041 -67.4921 49.1472 170.5718 -174.8555 -54.5444 65.5649 -61.1254 59.1857 179.2951 62.2489 -177.44 -57.3306 61.48 -178.6464 -59.0241 -52.7979 67.0757 -173.302 -174.2659 -54.3923 65.23 -172.0458 68.0247 -52.8768 -57.5201 -177.4496 61.6489 65.5817 -54.3477 -175.2492 -62.7135 177.4781 57.701 -176.6317 63.5598 -56.2172 61.3213 -58.4871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.521879 0.000000 4.604189 2.308815 0.000000 2.296650 4.652922 5.352496 0.000000 3.179260 3.837564 3.650478 2.242881 0.000000 3.016587 2.623256 4.843804 4.461619 4.934451 0.000000 1.446968 2.412616 3.694547 2.352875 2.525304 2.482819 0.000000 2.359806 1.451768 2.356332 3.626787 2.897129 2.880278 1.536927 0.000000 3.385446 2.348498 1.441945 4.024872 2.428950 4.382260 2.633670 1.543553 0.000000 2.366246 3.468315 4.156186 1.414758 1.441661 3.834786 1.565333 2.645074 2.973665 0.000000 3.858191 3.204624 2.400082 3.555365 1.431562 5.026437 2.930754 2.571282 1.534230 2.426663 0.000000 1.458093 4.716828 5.451669 1.463464 2.998758 4.293572 2.400826 3.474852 4.068979 2.353086 4.107507 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85930 0.94025 0.93274 1.00735 1.21945 1.21075 0.20316 0.40123 0.39225 1.13230 0.85939 0.93292 0.93029 0.95704 1.20340 1.28574 0.18170 0.43797 0.43063 1.13233 0.85935 0.94081 0.91649 1.01186 1.11815 1.30961 0.23371 0.32607 0.42714 1.13235 0.85930 0.94700 0.89918 1.03520 1.30336 1.09996 0.22912 0.45954 0.27726 1.13235 0.85932 0.94532 0.89124 1.03743 1.09572 1.30747 0.22080 0.29329 0.43699 1.13226 0.85957 0.94100 0.88682 1.07586 1.12887 1.26590 0.27214 0.39993 0.46558 1.17444 0.81371 0.74944 0.48333 0.79966 0.91004 0.82180 0.01156 -0.01009 -0.06526 1.17444 0.81387 0.74539 0.59820 0.78656 0.86611 0.90660 0.02610 0.12890 0.15195 1.17442 0.81396 0.74985 0.54277 0.70586 0.90707 0.95411 0.02269 0.05260 0.18695 1.17450 0.81387 0.75736 0.58747 0.74369 0.79771 0.96544 0.06735 0.06091 0.23604 1.17437 0.81409 0.74982 0.60798 0.73446 0.95889 0.91765 0.07208 0.18928 0.13466 1.17465 0.81378 0.78276 0.36875 0.83886 0.82727 0.77224 -0.03848 0.03103 -0.00010 1.17464 0.81382 0.78094 0.36113 0.79690 0.72779 0.91638 -0.04845 0.02460 0.04276 1.17438 0.81407 0.74495 0.62182 0.93925 0.78744 0.87424 0.21209 0.09738 0.13217 1.17418 0.81425 0.72842 0.69522 0.88920 0.91830 0.93700 0.15747 0.20955 0.23135 1.17418 0.81425 0.72770 0.68832 0.94335 0.90348 0.89896 0.25143 0.17472 0.16861 1.17420 0.81426 0.72967 0.67686 0.92113 0.91811 0.90092 0.19808 0.19381 0.18353 1.17419 0.81425 0.72889 0.68717 0.92695 0.93714 0.87773 0.20413 0.22948 0.14281 0.50857 0.20182 0.51402 0.22724 0.51804 0.22439 0.51367 0.24474 0.51694 0.27326 0.51650 0.30154 0.51050 0.25618 0.50719 0.25234 0.50770 0.24578 0.51232 0.26127 0.50526 0.23048 0.51143 0.26140 0.50977 0.26424 0.50970 0.25768 0.51031 0.26634 0.51052 0.25169 0.51159 0.25998 0.50744 0.25361 0.51099 0.26468 0.47316 0.15287 2.5024 -1.2547 -0.1947 2.8061 -99.5417 -121.0330 -103.9551 2.1332 4.6804 1.1657 8.6349 -12.8564 4.2215 2.1332 4.6804 1.1657 8.9087 -56.2662 -5.6055 19.6908 20.2839 -7.8751 4.9175 -5.8102 -11.8936 -15.8390 -3496.3287 -1333.6235 -627.3627 -49.0092 69.8953 -63.3183 -51.9371 15.3718 -46.6586 -821.7112 -737.7935 -317.3650 -9.3082 12.7666 -25.4829 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683368 0.000000 4.575452 2.367637 0.000000 2.370323 4.667604 5.537661 0.000000 3.065947 3.815782 3.758873 2.359288 0.000000 3.179849 2.759432 4.920251 4.432081 4.996654 0.000000 1.487920 2.481976 3.779603 2.358796 2.535050 2.521958 0.000000 2.394955 1.493863 2.385039 3.719609 2.921548 2.857460 1.545045 0.000000 3.281107 2.355122 1.482397 4.154497 2.450442 4.386012 2.631037 1.543028 0.000000 2.368425 3.416827 4.256921 1.434967 1.475186 3.873212 1.562443 2.642049 2.984196 0.000000 3.763233 3.094898 2.480986 3.668933 1.472878 5.050172 2.926077 2.545967 1.538851 2.430858 0.000000 1.494039 4.872385 5.641168 1.501912 3.045540 4.297305 2.427647 3.638538 4.212453 2.372414 4.216781 0.000000 4.776023 1.488319 1.499127 5.828241 4.469288 4.108859 3.742803 2.384121 2.420760 4.504011 3.330184 5.988599 0.000000 2.527592 2.738973 4.747267 3.106870 3.856756 1.458074 1.557736 2.558802 3.911796 2.563159 4.172810 3.315462 4.220346 0.000000 2.490186 5.880095 6.978995 2.442068 4.487671 4.577866 3.449546 4.784596 5.609645 3.563970 5.666737 1.528524 7.134221 3.752903 0.000000 2.453392 5.721300 5.895740 2.497088 3.226750 5.592938 3.507134 4.323246 4.432641 3.244918 4.409344 1.530344 6.577906 4.693976 2.568496 0.000000 5.374513 2.490857 2.456801 6.874955 5.707502 4.409118 4.616392 3.178453 3.432046 5.676481 4.657094 6.757667 1.533799 4.961196 7.782291 7.313495 0.000000 5.974506 2.438204 2.480660 6.601631 5.133678 4.998861 4.734801 3.632220 3.505581 5.190921 3.881197 7.043510 1.526662 4.996001 8.183825 7.693280 2.571316 0.000000 2.405991 2.135241 2.835535 4.315444 3.780449 2.833629 2.154317 1.105507 2.202073 3.491641 3.486552 3.849973 2.791623 2.981518 4.844793 4.450122 3.030939 4.234140 0.000000 3.321073 3.301219 2.100692 4.417227 2.773927 5.003395 3.161681 2.207749 1.101669 3.511226 2.187344 4.182790 3.258556 4.585614 5.610475 4.054793 3.946555 4.446894 2.437066 0.000000 3.335586 3.564916 4.634891 2.062200 2.116693 4.073030 2.254487 3.240138 3.591747 1.106545 2.787034 3.298971 4.678523 2.688622 4.255667 4.257576 5.976791 5.056341 4.204979 4.316822 0.000000 4.632660 4.043451 2.838718 4.424755 2.067871 6.129575 3.970968 3.509035 2.194708 3.347300 1.100244 4.951241 3.971367 5.266657 6.449812 4.845436 5.242025 4.384273 4.336714 2.483474 3.679535 0.000000 4.315874 2.838306 2.673437 4.013055 2.138704 4.941714 3.157755 2.829946 2.186456 2.637275 1.110524 4.799785 3.109085 4.054074 6.133600 5.244531 4.598477 3.263831 3.892198 3.100762 2.547723 1.802372 0.000000 3.442366 2.718050 4.809987 3.447597 3.946516 2.122347 2.182310 2.990367 4.138583 2.682590 4.120853 4.056102 4.159482 1.110972 4.557690 5.399545 5.102406 4.597125 3.663381 4.992485 2.351053 5.201614 3.715805 0.000000 2.640745 3.832362 5.748364 2.903158 4.306439 2.053398 2.181816 3.471898 4.772269 2.886808 4.920827 3.037499 5.307147 1.100688 3.044573 4.545571 6.002311 6.085283 3.775168 5.321991 3.022915 5.982481 4.876580 1.801164 0.000000 3.441831 6.753363 7.771956 2.687095 4.869833 5.548056 4.283068 5.673226 6.354358 4.040819 6.194119 2.167012 8.003305 4.590011 1.103713 2.841730 8.753278 8.971631 5.836594 6.340640 4.619073 6.888650 6.652722 5.248473 3.816832 0.000000 2.714661 5.617098 7.060261 2.686942 4.810150 3.932291 3.330294 4.746929 5.794293 3.617888 5.874428 2.179610 6.985675 3.160968 1.101400 3.517674 7.617497 7.952257 4.838618 5.976017 4.102355 6.773879 6.162333 3.932337 2.248697 1.793481 0.000000 2.785972 6.336701 7.343407 3.410799 5.204380 4.898298 4.024424 5.159225 6.010537 4.405356 6.291900 2.167001 7.520520 4.358008 1.103107 2.803944 7.979159 8.700015 4.983749 5.860837 5.198917 7.044609 6.854214 5.296121 3.701231 1.794477 1.790972 0.000000 2.705150 5.361706 5.168453 2.687979 2.518251 5.771940 3.440194 3.973016 3.723439 3.009988 3.592717 2.166030 6.032628 4.842726 3.505278 1.100649 6.855853 7.093086 4.228088 3.275155 4.032384 3.874076 4.531924 5.424371 4.923321 3.804161 4.331302 3.826637 0.000000 3.419014 6.666249 6.848640 2.807404 3.800495 6.452171 4.375349 5.322635 5.373819 3.835524 5.124387 2.171857 7.555275 5.443941 2.786235 1.103598 8.366228 8.587428 5.523353 5.020712 4.711975 5.464014 5.915404 6.069543 5.150002 2.612160 3.811095 3.088943 1.793909 0.000000 2.684507 6.086143 6.186901 3.447567 4.085645 5.803755 4.001734 4.623154 4.799598 4.099182 5.080539 2.167122 6.871793 5.147118 2.863919 1.104094 7.393671 8.124034 4.482941 4.248799 5.159826 5.500522 5.974888 5.992439 4.997575 3.276113 3.842177 2.656025 1.802258 1.795083 0.000000 6.233572 3.437314 2.673756 7.704902 6.298953 5.507239 5.531457 4.026210 3.918512 6.475053 5.110323 7.584428 2.169740 6.006869 8.691009 7.985120 1.103337 2.870197 3.881432 4.292352 6.788279 5.494230 5.093111 6.117086 7.053238 9.643653 8.601303 8.863227 7.426741 9.035372 8.034372 0.000000 5.900184 2.819503 3.427385 7.379439 6.433660 4.302351 5.060806 3.795301 4.324431 6.198591 5.446193 7.304236 2.181606 5.070042 8.187311 8.026664 1.103950 2.798027 3.641190 4.933891 6.377184 6.119374 5.229446 5.130134 6.094005 9.180704 7.881989 8.392197 7.662197 9.071026 8.116416 1.794611 0.000000 4.801199 2.702879 2.724093 6.592159 5.614986 4.120005 4.324650 2.909463 3.333980 5.545375 4.756461 6.244353 2.183386 4.765724 7.207909 6.738447 1.103073 3.518223 2.397478 3.612784 6.023564 5.378202 4.915217 5.144918 5.717236 8.220903 7.106286 7.275348 6.366234 7.824323 6.680455 1.785885 1.796773 0.000000 6.383236 2.709801 3.442049 7.031098 5.853845 4.831883 5.088163 4.128409 4.345398 5.664292 4.738299 7.489644 2.172710 5.010568 8.484990 8.306065 2.845739 1.103679 4.655986 5.317776 5.417596 5.355494 4.029603 4.519476 6.079430 9.298485 8.115485 9.005290 7.812857 9.201084 8.729251 3.278402 2.625692 3.823472 0.000000 6.823915 3.403013 2.755928 7.508473 5.836812 6.000642 5.672773 4.444354 4.052189 6.090715 4.461940 7.906229 2.165095 6.049369 9.113074 8.418721 2.814933 1.103021 4.944389 4.847887 6.005469 4.737806 3.941002 5.690969 7.142618 9.902057 8.945614 9.588162 7.733107 9.322918 8.805425 2.671869 3.111991 3.838540 1.793283 0.000000 5.901497 2.666112 2.703204 6.129821 4.573789 5.206946 4.571969 3.714768 3.428685 4.698695 3.347348 6.778467 2.170048 4.896582 7.960030 7.417175 3.515746 1.101922 4.541597 4.445159 4.415015 3.808875 2.518277 4.349248 5.933918 8.644111 7.752276 8.590382 6.775524 8.218503 7.981826 3.848342 3.817795 4.339308 1.795237 1.792171 0.000000 3.627950 2.042844 4.269453 4.909043 5.016268 0.995724 2.742239 2.563583 4.010171 4.081421 4.777674 4.867146 3.271605 1.984239 5.370184 6.044208 3.522577 4.118662 2.591702 4.725885 4.223743 5.825206 4.578588 2.315936 2.863418 6.340211 4.814346 5.701176 6.054291 6.964340 6.266301 4.625126 3.349599 3.382343 3.906961 5.093901 4.448263 0.000000 0.7916424 0.3057776 0.2627020 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 217 218 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10181 LenP2D= 33266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 217 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.057303799521 -919.147875600324 -0.090571800803 -919.404080911775 -0.256205311452 -919.424616261342 -0.020535349567 -919.428388643435 -0.003772382092 -919.428551252809 -0.000162609374 -919.428564102911 -0.000012850101 -919.428625746504 -0.000061643593 -919.428626086763 -0.000000340259 -919.428626233277 -0.000000146514 -919.428626344769 -0.000000111492 -919.428626348942 -0.000000004173 -919.428626349259 -0.000000000317 -919.428626349270 -0.000000000011 -919.428626349323 -0.000000000053 -919.428626349 15 9.162277526956e+02 -5.341636436096e+03 1.911498263811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.84527138e-01 -4.93619789e-01 -7.65878240e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002289299 0.009571674 -0.021616919 0.005390635 0.012959801 0.014925208 0.018656987 -0.013231919 -0.012131005 -0.019724572 0.002885326 0.022102277 -0.008251722 -0.013643201 -0.001068221 0.006311021 0.025232522 -0.013826709 -0.002328752 0.002225638 0.010419783 -0.003271862 0.006407333 -0.011520638 -0.002535296 -0.009112210 -0.004290600 -0.003731773 -0.003700294 -0.002543173 0.000900266 -0.011867281 -0.003201017 -0.001874423 0.001935665 0.002148477 0.007055212 0.002575839 0.000573750 -0.000525903 -0.000755071 0.007426802 -0.013534815 0.006879378 -0.000351665 0.000492215 -0.013783305 -0.008618752 0.007966430 0.006090784 -0.006738716 0.010628061 -0.001675613 0.009590283 -0.004698775 -0.007043800 0.005505246 -0.006772269 0.001601368 0.006376789 0.004486541 0.006086958 0.001488772 0.007647133 0.004510724 -0.000678400 0.005805453 0.002098446 0.000605804 -0.001450009 -0.004985421 0.005153917 0.002287463 -0.009319877 0.002191918 -0.000925405 -0.004060204 0.000178592 0.003035059 -0.000292174 0.001026502 -0.001708512 -0.000555021 -0.004896436 -0.000415065 0.002285445 0.001114227 -0.005585913 -0.001184238 0.000773431 -0.002054076 0.004890874 -0.003597424 0.003752678 -0.002717831 0.000861982 0.001605700 0.003490681 0.003835271 -0.003909272 -0.001413731 -0.001389468 0.002508056 0.004592513 0.000210157 0.002592185 -0.001288610 -0.002624133 -0.004191809 -0.000934872 0.000507101 -0.001341573 -0.004756292 0.002076991 0.025232522 0.007284625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.453899311125 -919.453941693080 -0.000042381955 -919.453941177404 0.000000515675 -919.453942297766 -0.000001120361 -919.453942338803 -0.000000041037 -919.453942351120 -0.000000012317 -919.453942351450 -0.000000000331 -919.453942351489 -0.000000000039 -919.453942351477 0.000000000012 -919.453942351 9 9.152240418269e+02 -5.290914389544e+03 1.886795192966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797124 -18.785865 -18.781426 -18.778768 -18.776160 -18.750714 -10.022506 -10.012535 -10.011628 -9.981685 -9.976675 -9.970066 -9.955561 -9.947390 -9.902372 -9.901678 -9.891076 -9.884277 -1.009987 -0.999242 -0.945550 -0.925969 -0.910321 -0.907494 -0.760740 -0.738055 -0.686120 -0.676559 -0.647844 -0.636292 -0.627172 -0.602324 -0.572388 -0.539020 -0.531390 -0.527474 -0.479910 -0.468219 -0.461631 -0.447020 -0.433426 -0.430608 -0.419952 -0.417124 -0.404471 -0.399358 -0.391557 -0.381257 -0.379211 -0.368387 -0.359578 -0.356495 -0.351334 -0.347657 -0.347316 -0.338068 -0.335943 -0.323610 -0.318928 -0.308709 -0.295237 -0.291998 -0.288630 -0.273746 -0.249126 -0.242456 -0.235842 -0.229821 -0.215069 -0.204924 0.009256 0.021356 0.037971 0.057864 0.065434 0.075877 0.079378 0.081286 0.090095 0.095227 0.103502 0.104082 0.109323 0.113338 0.115006 0.120053 0.124673 0.128529 0.134129 0.147125 0.150409 0.161471 0.165479 0.169939 0.171932 0.174795 0.178637 0.183842 0.187007 0.190155 0.196623 0.197863 0.203573 0.204636 0.209620 0.216714 0.226140 0.231606 0.237520 0.250041 0.257888 0.263055 0.267910 0.287811 0.291373 0.294722 0.300307 0.314184 0.319150 0.324162 0.330285 0.338733 0.349634 0.356554 0.363020 0.367725 0.372786 0.376503 0.385630 0.393915 0.397833 0.406479 0.408637 0.416947 0.443879 0.456054 0.467863 0.478794 0.487876 0.506616 0.528029 0.546890 0.583537 0.602211 0.614973 0.649278 0.660616 0.670554 0.719937 0.753921 0.786835 0.809330 0.831299 0.837357 0.851759 0.857154 0.875204 0.891511 0.898985 0.905568 0.924145 0.942675 0.958342 0.967395 0.974726 0.978733 0.999200 1.003940 1.014184 1.029435 1.032997 1.049032 1.055517 1.067151 1.075910 1.082471 1.098427 1.107501 1.118641 1.126896 1.146069 1.159731 1.163988 1.175140 1.191353 1.196875 1.213164 1.217757 1.245191 1.265022 1.280007 1.295705 1.321725 1.370185 1.429259 1.445831 1.694537 1.730813 1.755557 1.816071 1.853519 1.899524 22.374308 22.464371 22.475266 22.536884 22.558777 22.600763 22.605428 22.627849 22.633865 22.634995 22.652296 22.664840 41.507871 41.523453 41.538512 41.558719 41.594179 41.599435 29.116965 29.116080 29.117007 29.116699 29.116286 29.118316 15.962297 15.959025 15.962140 15.957458 15.956832 15.957729 15.957505 15.957851 15.954834 15.955227 15.954881 15.954874 2.192144 2.258838 2.505382 2.521822 2.772312 2.752328 1.647494 1.581754 1.731854 1.724316 1.377368 1.464719 1.495510 1.837943 1.674248 1.667614 1.664032 1.771916 1.384692 1.411146 1.395434 1.544268 1.545212 1.618211 1.369463 1.419571 1.249504 1.318778 1.390165 1.313977 1.309007 1.354246 1.229375 1.225301 1.420355 1.213702 1.402719 1.606796 1.267953 1.383820 1.619527 1.911904 2.181543 2.176266 2.399390 2.204809 2.376087 2.323109 2.247375 2.345669 2.314545 2.304503 2.121877 2.234579 2.122182 2.044563 2.345072 1.668781 1.865218 1.680954 1.476849 1.411807 1.750579 1.717026 1.771980 1.435070 1.327444 1.417929 1.210135 1.338432 1.361344 1.755691 1.753425 1.529181 1.801466 1.323327 1.552515 1.429834 1.159802 1.434998 1.164429 1.467250 1.449709 1.401794 2.001716 1.472740 1.434562 1.824250 1.663038 1.885569 1.665277 1.871766 1.544583 1.649944 1.926455 1.665830 1.916492 1.608522 1.707145 1.176915 1.447474 1.909829 1.856350 1.746486 1.988204 2.000243 2.346406 2.400553 2.276176 2.131749 2.429909 1.983968 2.288289 2.178271 2.081615 2.062982 2.029224 2.025186 2.066330 2.052667 2.073998 1.948292 1.941224 1.830508 1.930542 1.995132 2.130501 2.127036 2.227865 2.373231 2.437541 2.629499 2.669776 2.771444 2.827884 2.783069 2.853720 2.774034 2.760383 2.929177 2.931192 2.865726 3.000886 2.938622 2.966717 2.933380 2.992576 2.853452 2.819706 2.787647 2.840322 2.838979 2.782194 2.674339 2.747534 2.771245 2.805003 2.876729 2.782651 2.714588 2.735186 2.712524 2.970954 2.838720 2.836861 2.994594 2.941217 3.136399 2.845639 2.976568 2.837940 2.920436 3.024969 2.983401 2.901360 3.307680 3.592371 3.195788 5.223027 5.064753 4.949014 5.229106 5.465205 5.410211 57.411698 57.410603 57.414848 57.409211 57.397180 57.383494 57.378937 57.397206 57.381783 57.391797 57.400578 57.390981 105.849726 105.842448 105.842571 105.845527 105.843197 105.841665 9.152240418269D+02 PT4007.800S 2017-12-17T10:23:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.298806 -0.351387 -0.275508 -0.242289 -0.219933 -0.427922 0.311357 -0.198108 -0.110293 -0.204333 -0.353292 0.429230 0.409483 -0.397789 -0.754943 -0.744999 -0.710579 -0.722738 0.289610 0.258737 0.257568 0.241588 0.209795 0.181957 0.233329 0.240470 0.246516 0.226415 0.264257 0.227167 0.225987 0.232622 0.223347 0.237795 0.228438 0.238949 0.224332 0.373968 0.00000 -18.75071 -10.02251 -10.01254 -10.01163 -9.98168 -9.97668 -9.97007 -9.95556 -9.94739 -9.90237 -9.90168 -9.89108 -9.88428 -1.00999 -0.99924 -0.94555 -0.92597 -0.91032 -0.90749 -0.76074 -0.73805 -0.68612 -0.67656 -0.64784 -0.63629 -0.62717 -0.60232 -0.57239 -0.53902 -0.53139 -0.52747 -0.47991 -0.46822 -0.46163 -0.44702 -0.43343 -0.43061 -0.41995 -0.41712 -0.40447 -0.39936 -0.39156 -0.38126 -0.37921 -0.36839 -0.35958 -0.35649 -0.35133 -0.34766 -0.34732 -0.33807 -0.33594 -0.32361 -0.31893 -0.30871 -0.29524 -0.29200 -0.28863 -0.27375 -0.24913 -0.24246 -0.23584 -0.22982 -0.21507 -0.20492 0.00926 0.02136 0.03797 0.05786 0.06543 0.07588 0.07938 0.08129 0.09010 0.09523 0.10350 0.10408 0.10932 0.11334 0.11501 0.12005 0.12467 0.12853 0.13413 0.14713 0.15041 0.16147 0.16548 0.16994 0.17193 0.17480 0.17864 0.18384 0.18701 0.19016 0.19662 0.19786 0.20357 0.20464 0.20962 0.21671 0.22614 0.23161 0.23752 0.25004 0.25789 0.26305 0.26791 0.28781 0.29137 0.29472 0.30031 0.31418 0.31915 0.32416 0.33029 0.33873 0.34963 0.35655 0.36302 0.36773 0.37279 0.37650 0.38563 0.39391 0.39783 0.40648 0.40864 0.41695 0.44388 0.45605 0.46786 0.47879 0.48788 0.50662 0.52803 0.54689 0.58354 0.60221 0.61497 0.64928 0.66062 0.67055 0.71994 0.75392 0.78684 0.80933 0.83130 0.83736 0.85176 0.85715 0.87520 0.89151 0.89899 0.90557 0.92415 0.94267 0.95834 0.96739 0.97473 0.97873 0.99920 1.00394 1.01418 1.02943 1.03300 1.04903 1.05552 1.06715 1.07591 1.08247 1.09843 1.10750 1.11864 1.12690 1.14607 1.15973 1.16399 1.17514 1.19135 1.19688 1.21316 1.21776 1.24519 1.26502 1.28001 1.29571 1.32173 1.37018 1.42926 1.44583 1.69454 1.73081 1.75556 1.81607 1.85352 1.89952 22.37431 22.46437 22.47527 22.53688 22.55878 22.60076 22.60543 22.62785 22.63387 22.63499 22.65230 22.66484 41.50787 41.52345 41.53851 41.55872 41.59418 41.59944 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 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13244 0.85923 0.94597 0.94806 0.98199 1.29260 1.12102 0.21485 0.44463 0.36461 1.13242 0.85930 0.94089 0.95029 0.94666 1.25098 1.20239 0.20081 0.46379 0.39346 1.13245 0.85926 0.94769 0.93387 0.99511 1.10124 1.29714 0.25666 0.33586 0.43098 1.13244 0.85923 0.95117 0.91757 1.01737 1.30942 1.07776 0.23547 0.46320 0.29018 1.13244 0.85926 0.94993 0.91124 1.00198 1.08523 1.31329 0.22221 0.30496 0.44851 1.13235 0.85947 0.94696 0.90539 1.03318 1.12750 1.27959 0.24590 0.41345 0.48714 1.17450 0.81370 0.74651 0.50996 0.80775 0.91047 0.78806 0.03088 -0.01704 -0.04042 1.17446 0.81385 0.74256 0.61305 0.79282 0.88064 0.87456 0.03036 0.14950 0.14656 1.17445 0.81396 0.74866 0.53961 0.69850 0.90146 0.95022 0.03703 0.04259 0.18135 1.17454 0.81388 0.75523 0.58364 0.74155 0.78668 0.95796 0.06214 0.06301 0.22591 1.17441 0.81411 0.74789 0.62364 0.70748 0.96093 0.92465 0.06165 0.18965 0.13177 1.17474 0.81375 0.77605 0.42789 0.79714 0.86937 0.73183 -0.02354 0.04249 0.03145 1.17473 0.81378 0.77589 0.41255 0.78039 0.73735 0.88346 -0.04490 0.04250 0.03946 1.17439 0.81409 0.73983 0.63888 0.92780 0.78348 0.88121 0.20245 0.09129 0.14005 1.17422 0.81426 0.72881 0.68798 0.89148 0.90031 0.93517 0.16013 0.17562 0.21716 1.17422 0.81427 0.72841 0.68772 0.94000 0.88989 0.89807 0.23135 0.16027 0.16803 1.17422 0.81430 0.72867 0.68082 0.92328 0.90645 0.89538 0.21229 0.17742 0.17380 1.17421 0.81425 0.72831 0.69313 0.91050 0.93257 0.88462 0.18775 0.21228 0.15721 0.51237 0.19753 0.51528 0.22023 0.51591 0.23567 0.51495 0.24227 0.51277 0.28498 0.51238 0.29582 0.51547 0.24683 0.50700 0.26825 0.51041 0.25817 0.50718 0.26960 0.50607 0.23091 0.50789 0.27582 0.50729 0.27565 0.50647 0.25797 0.50797 0.27463 0.51016 0.25233 0.50729 0.27131 0.50690 0.26706 0.50891 0.26070 0.47631 0.15497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305378 -0.340987 -0.290241 -0.253803 -0.229051 -0.430930 0.275626 -0.218362 -0.087835 -0.164540 -0.336193 0.358840 0.384805 -0.393475 -0.685134 -0.692230 -0.686615 -0.694827 0.290109 0.264490 0.248412 0.242785 0.202249 0.191801 0.237694 0.224757 0.231416 0.223228 0.263024 0.216286 0.217059 0.235558 0.217407 0.237512 0.221395 0.226047 0.230383 0.368722 0.00000 8.49119628e-01 -2.29094515e-01 5.44013539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1582 -0.5823 0.1383 2.2397 -96.7433 -120.2189 -105.6124 2.1739 5.0076 1.3246 10.7816 -12.6940 1.9125 2.1739 5.0076 1.3246 4.6987 -45.5981 -3.9894 16.9412 25.3235 -11.7795 4.3910 -2.7873 -7.5020 -14.5425 -3678.1876 -1367.8048 -597.2809 -35.3592 37.3878 -67.1592 -28.6206 -25.3518 -32.1157 -866.8919 -777.5339 -311.7429 -6.8514 1.0443 -28.7960 0 -919.4539424 4.122E-9 5.538E-5 8.0158399,-9.4377028,1.4218628,1.6162189,3.723037,0.9847949 C01 [X(C12H20O6)] 0.8491196 -0.2290945 0.0544014 @ 0.000007003 0.000115223 -0.000016993 -0.000109083 0.000019916 -0.000039019 -0.000093033 0.000086044 -0.000087473 -0.000061782 0.000054581 -0.000127979 -0.000096652 0.000053455 -0.000048526 0.000058637 -0.000037790 0.000006682 0.000086539 -0.000071843 -0.000039340 -0.000027050 0.000066866 0.000110875 0.000072472 -0.000010882 -0.000029050 0.000020802 -0.000000411 0.000057234 0.000142155 -0.000019333 0.000027055 -0.000072807 -0.000202183 0.000144393 0.000206860 -0.000093690 0.000030373 0.000002422 0.000045651 -0.000010456 0.000038999 -0.000053271 -0.000015681 0.000014924 0.000133481 0.000043572 -0.000034500 -0.000015223 0.000080952 -0.000089322 0.000043512 -0.000081210 0.000009792 -0.000001995 -0.000000033 0.000024691 -0.000058110 0.000026317 -0.000024485 -0.000020633 -0.000010891 0.000003610 -0.000012936 0.000006055 -0.000026828 -0.000024418 0.000001738 -0.000005867 0.000010841 0.000001167 0.000019464 0.000015431 -0.000003528 -0.000011257 0.000018173 -0.000005908 -0.000006107 0.000005574 -0.000004403 0.000010422 0.000019123 0.000008527 -0.000002289 -0.000018881 -0.000012490 0.000008638 -0.000035742 0.000011893 -0.000012851 -0.000036527 0.000000353 0.000002285 0.000004964 -0.000020748 0.000001980 0.000014860 -0.000026146 0.000005084 -0.000006824 -0.000010782 0.000012130 -0.000006231 0.000012073 -0.000001371 -0.000008690 0.000005510 0.000006145 0.000006613 0.000020065 -0.000079769 0.000021303 -0.000004177 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000235472 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26938.inp" -scrdir="/scratch/" chk=000235472-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 000235472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000496 0.000108 0.038740 0.012731 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.860742e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.4412616421 220 512 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683368 0.000000 4.575451 2.367637 0.000000 2.370323 4.667605 5.537661 0.000000 3.065946 3.815782 3.758873 2.359288 0.000000 3.179849 2.759432 4.920251 4.432080 4.996653 0.000000 1.487920 2.481977 3.779603 2.358796 2.535049 2.521958 0.000000 2.394955 1.493864 2.385040 3.719609 2.921547 2.857459 1.545044 0.000000 3.281107 2.355122 1.482397 4.154497 2.450441 4.386012 2.631036 1.543029 0.000000 2.368425 3.416827 4.256921 1.434967 1.475185 3.873211 1.562443 2.642049 2.984196 0.000000 3.763233 3.094898 2.480985 3.668933 1.472878 5.050172 2.926077 2.545967 1.538851 2.430858 0.000000 1.494039 4.872385 5.641168 1.501912 3.045539 4.297304 2.427646 3.638538 4.212453 2.372414 4.216781 0.000000 4.776023 1.488319 1.499127 5.828241 4.469288 4.108859 3.742803 2.384121 2.420760 4.504011 3.330183 5.988598 0.000000 2.527592 2.738973 4.747267 3.106870 3.856756 1.458073 1.557737 2.558802 3.911796 2.563158 4.172809 3.315462 4.220347 0.000000 2.490186 5.880095 6.978995 2.442068 4.487671 4.577866 3.449546 4.784596 5.609645 3.563970 5.666737 1.528524 7.134221 3.752903 0.000000 2.453393 5.721301 5.895740 2.497088 3.226749 5.592938 3.507134 4.323246 4.432641 3.244918 4.409344 1.530344 6.577906 4.693976 2.568496 0.000000 5.374512 2.490857 2.456801 6.874955 5.707502 4.409118 4.616391 3.178454 3.432046 5.676480 4.657094 6.757667 1.533799 4.961196 7.782291 7.313495 0.000000 5.974505 2.438204 2.480660 6.601631 5.133678 4.998861 4.734801 3.632220 3.505580 5.190921 3.881196 7.043510 1.526662 4.996001 8.183825 7.693280 2.571317 0.000000 2.405990 2.135242 2.835535 4.315444 3.780448 2.833628 2.154316 1.105507 2.202073 3.491640 3.486552 3.849972 2.791623 2.981518 4.844792 4.450122 3.030939 4.234140 0.000000 3.321072 3.301220 2.100693 4.417227 2.773927 5.003394 3.161681 2.207750 1.101670 3.511225 2.187344 4.182789 3.258556 4.585614 5.610474 4.054792 3.946555 4.446894 2.437065 0.000000 3.335585 3.564916 4.634891 2.062199 2.116693 4.073030 2.254487 3.240138 3.591747 1.106545 2.787034 3.298971 4.678524 2.688622 4.255667 4.257576 5.976792 5.056342 4.204979 4.316822 0.000000 4.632659 4.043451 2.838718 4.424754 2.067871 6.129574 3.970967 3.509035 2.194708 3.347299 1.100243 4.951240 3.971367 5.266656 6.449811 4.845435 5.242025 4.384272 4.336713 2.483474 3.679534 0.000000 4.315873 2.838306 2.673437 4.013054 2.138704 4.941714 3.157754 2.829946 2.186455 2.637274 1.110523 4.799784 3.109085 4.054073 6.133599 5.244530 4.598477 3.263831 3.892197 3.100761 2.547723 1.802372 0.000000 3.442365 2.718050 4.809987 3.447597 3.946515 2.122346 2.182310 2.990367 4.138583 2.682590 4.120853 4.056102 4.159483 1.110972 4.557689 5.399545 5.102406 4.597126 3.663381 4.992485 2.351053 5.201613 3.715804 0.000000 2.640745 3.832362 5.748364 2.903158 4.306439 2.053397 2.181816 3.471897 4.772269 2.886808 4.920827 3.037500 5.307147 1.100688 3.044573 4.545571 6.002311 6.085283 3.775168 5.321991 3.022916 5.982480 4.876580 1.801163 0.000000 3.441831 6.753364 7.771956 2.687095 4.869832 5.548055 4.283068 5.673226 6.354358 4.040819 6.194119 2.167012 8.003305 4.590011 1.103713 2.841730 8.753278 8.971631 5.836593 6.340640 4.619073 6.888649 6.652721 5.248473 3.816832 0.000000 2.714662 5.617099 7.060261 2.686942 4.810150 3.932291 3.330294 4.746929 5.794293 3.617888 5.874428 2.179610 6.985676 3.160969 1.101400 3.517674 7.617498 7.952257 4.838618 5.976017 4.102355 6.773879 6.162332 3.932337 2.248698 1.793480 0.000000 2.785972 6.336701 7.343407 3.410799 5.204379 4.898298 4.024424 5.159224 6.010537 4.405356 6.291900 2.167001 7.520520 4.358008 1.103108 2.803944 7.979158 8.700015 4.983749 5.860836 5.198917 7.044608 6.854213 5.296121 3.701231 1.794478 1.790972 0.000000 2.705150 5.361707 5.168453 2.687979 2.518251 5.771940 3.440194 3.973016 3.723439 3.009989 3.592718 2.166029 6.032628 4.842727 3.505278 1.100648 6.855853 7.093086 4.228088 3.275155 4.032384 3.874076 4.531924 5.424371 4.923321 3.804160 4.331303 3.826637 0.000000 3.419014 6.666250 6.848640 2.807405 3.800495 6.452171 4.375349 5.322635 5.373819 3.835524 5.124388 2.171857 7.555276 5.443941 2.786235 1.103598 8.366228 8.587428 5.523352 5.020712 4.711975 5.464014 5.915404 6.069542 5.150002 2.612159 3.811094 3.088943 1.793910 0.000000 2.684507 6.086143 6.186901 3.447567 4.085645 5.803755 4.001734 4.623154 4.799598 4.099182 5.080540 2.167122 6.871793 5.147118 2.863919 1.104094 7.393670 8.124034 4.482941 4.248799 5.159826 5.500521 5.974887 5.992439 4.997575 3.276113 3.842177 2.656025 1.802258 1.795083 0.000000 6.233571 3.437313 2.673756 7.704901 6.298952 5.507239 5.531457 4.026210 3.918511 6.475052 5.110322 7.584427 2.169739 6.006869 8.691009 7.985119 1.103337 2.870197 3.881432 4.292351 6.788279 5.494229 5.093111 6.117087 7.053238 9.643653 8.601303 8.863226 7.426741 9.035372 8.034371 0.000000 5.900183 2.819502 3.427385 7.379439 6.433660 4.302351 5.060806 3.795301 4.324431 6.198590 5.446193 7.304235 2.181606 5.070042 8.187311 8.026664 1.103949 2.798027 3.641190 4.933891 6.377185 6.119374 5.229446 5.130135 6.094004 9.180704 7.881990 8.392197 7.662197 9.071025 8.116415 1.794611 0.000000 4.801199 2.702879 2.724093 6.592159 5.614986 4.120005 4.324650 2.909463 3.333980 5.545374 4.756461 6.244353 2.183386 4.765723 7.207909 6.738447 1.103073 3.518223 2.397478 3.612784 6.023565 5.378202 4.915217 5.144919 5.717235 8.220903 7.106287 7.275347 6.366234 7.824323 6.680455 1.785885 1.796773 0.000000 6.383236 2.709800 3.442049 7.031098 5.853845 4.831884 5.088163 4.128410 4.345398 5.664292 4.738299 7.489645 2.172710 5.010568 8.484990 8.306065 2.845739 1.103680 4.655986 5.317777 5.417597 5.355495 4.029604 4.519477 6.079430 9.298485 8.115485 9.005290 7.812858 9.201084 8.729251 3.278401 2.625692 3.823473 0.000000 6.823915 3.403013 2.755928 7.508472 5.836812 6.000642 5.672772 4.444354 4.052189 6.090714 4.461939 7.906228 2.165095 6.049368 9.113074 8.418720 2.814934 1.103021 4.944389 4.847886 6.005469 4.737806 3.941002 5.690969 7.142618 9.902057 8.945615 9.588162 7.733106 9.322917 8.805424 2.671869 3.111991 3.838540 1.793283 0.000000 5.901497 2.666112 2.703204 6.129821 4.573790 5.206946 4.571969 3.714768 3.428685 4.698695 3.347348 6.778467 2.170048 4.896582 7.960030 7.417175 3.515746 1.101922 4.541597 4.445160 4.415016 3.808875 2.518278 4.349248 5.933918 8.644111 7.752276 8.590382 6.775525 8.218504 7.981827 3.848342 3.817795 4.339308 1.795236 1.792170 0.000000 3.627949 2.042844 4.269453 4.909043 5.016268 0.995724 2.742239 2.563582 4.010171 4.081421 4.777674 4.867146 3.271606 1.984239 5.370184 6.044208 3.522577 4.118662 2.591702 4.725885 4.223744 5.825205 4.578588 2.315936 2.863418 6.340211 4.814347 5.701175 6.054292 6.964340 6.266301 4.625126 3.349600 3.382343 3.906962 5.093901 4.448264 0.000000 C12H20O6 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,11,14,9,8,10,13,12,7,6,5,3,2,4,1/E:(1,2)(3,4)/rA:38OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s8;s4s5s7;s5s9;s1s4;s2s3;s6s7;s12;s12;s13;s13;s8;s9;s10;s11;s11;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7916424 0.3057776 0.2627020 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55716 LenC2= 10181 LenP2D= 33266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.80D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.101018239777 -919.179872865449 -0.078854625672 -919.425435619487 -0.245562754038 -919.448853219872 -0.023417600385 -919.453566598717 -0.004713378845 -919.453958322820 -0.000391724103 -919.453977307212 -0.000018984391 -919.453980118312 -0.000002811100 -919.453970086456 0.000010031857 -919.453970587567 -0.000000501112 -919.453970539227 0.000000048341 -919.453970666023 -0.000000126796 -919.453970666740 -0.000000000717 -919.453970666917 -0.000000000178 -919.453970666937 -0.000000000020 -919.453970667 15 9.152239429115e+02 -5.290914300290e+03 1.886795125070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.47D+02 2.11D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.51D+01 4.78D-01. 114 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.27D-02 3.01D-02. 114 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.32D-05 3.10D-04. 67 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.47D-09 2.96D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.01D-13 3.05D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.35D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.770 -0.538 132.409 5.444 -1.099 120.691 257.794 -0.817 217.179 4.882 -2.856 210.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2998.700S 2017-12-17T10:36:24.000+01:00 -18.79713 -18.78586 -18.78143 -18.77878 -18.77616 -18.75071 -10.02251 -10.01254 -10.01163 -9.98169 -9.97667 -9.97008 -9.95557 -9.94739 -9.90237 -9.90168 -9.89107 -9.88427 -1.00999 -0.99925 -0.94555 -0.92597 -0.91032 -0.90749 -0.76074 -0.73805 -0.68612 -0.67656 -0.64784 -0.63629 -0.62717 -0.60232 -0.57239 -0.53902 -0.53139 -0.52748 -0.47991 -0.46822 -0.46164 -0.44702 -0.43343 -0.43061 -0.41996 -0.41712 -0.40447 -0.39936 -0.39156 -0.38126 -0.37921 -0.36838 -0.35958 -0.35649 -0.35133 -0.34765 -0.34731 -0.33806 -0.33594 -0.32361 -0.31893 -0.30871 -0.29524 -0.29200 -0.28863 -0.27375 -0.24913 -0.24246 -0.23585 -0.22982 -0.21507 -0.20492 0.00924 0.02135 0.03797 0.05786 0.06543 0.07588 0.07937 0.08128 0.09009 0.09523 0.10350 0.10408 0.10932 0.11334 0.11501 0.12005 0.12468 0.12852 0.13412 0.14712 0.15041 0.16147 0.16547 0.16995 0.17193 0.17480 0.17864 0.18384 0.18700 0.19016 0.19664 0.19786 0.20358 0.20464 0.20962 0.21672 0.22614 0.23162 0.23751 0.25003 0.25789 0.26305 0.26791 0.28780 0.29138 0.29474 0.30033 0.31417 0.31915 0.32415 0.33027 0.33874 0.34965 0.35656 0.36300 0.36773 0.37278 0.37652 0.38563 0.39391 0.39783 0.40648 0.40859 0.41695 0.44387 0.45607 0.46785 0.47877 0.48783 0.50655 0.52795 0.54694 0.58353 0.60220 0.61495 0.64928 0.66062 0.67055 0.71995 0.75390 0.78684 0.80934 0.83129 0.83735 0.85176 0.85715 0.87521 0.89151 0.89899 0.90557 0.92415 0.94269 0.95833 0.96741 0.97472 0.97872 0.99922 1.00394 1.01416 1.02943 1.03300 1.04903 1.05551 1.06715 1.07591 1.08247 1.09843 1.10750 1.11864 1.12690 1.14607 1.15973 1.16399 1.17512 1.19134 1.19687 1.21316 1.21775 1.24518 1.26502 1.28002 1.29570 1.32173 1.37018 1.42926 1.44582 1.69456 1.73081 1.75555 1.81608 1.85352 1.89952 22.37431 22.46437 22.47526 22.53688 22.55878 22.60076 22.60543 22.62785 22.63386 22.63499 22.65230 22.66484 41.50787 41.52345 41.53851 41.55872 41.59417 41.59943 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.305353 -0.340999 -0.290205 -0.253734 -0.229012 -0.430956 0.275252 -0.218134 -0.087943 -0.164476 -0.336256 0.358813 0.384718 -0.393299 -0.685049 -0.692125 -0.686725 -0.694799 0.290087 0.264530 0.248402 0.242810 0.202271 0.191781 0.237704 0.224754 0.231415 0.223223 0.262974 0.216270 0.217026 0.235564 0.217436 0.237544 0.221386 0.226039 0.230369 0.368696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C C C C C C C -0.305353 -0.340999 -0.290205 -0.253734 -0.229012 -0.062259 0.275252 0.071953 0.176587 0.083926 0.108826 0.358813 0.384718 0.036185 -0.005656 0.004145 0.003819 -0.017005 0.00000 -8.34957808e-01 -2.75012715e-01 -6.27647158e-02 1.81769728e+02 -5.37790303e-01 1.32409012e+02 5.44414683e+00 -1.09898169e+00 1.20690791e+02 -6.1750 -0.0005 0.0004 0.0009 3.8185 9.6977 50.4263 64.2873 93.6306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.4024 64.2808 93.6051 106.8292 118.9187 136.3743 156.9849 157.8240 183.4777 200.2163 215.7739 225.0423 230.2669 266.8071 278.1855 295.4205 316.9313 326.6494 341.7708 353.5099 387.2955 399.5868 425.8807 452.7917 467.6449 483.0315 516.6340 567.7373 610.0249 637.4184 641.7149 685.4018 712.7208 730.6809 742.4480 764.5756 794.6922 832.4763 855.0374 877.0022 902.3336 915.3687 922.7282 928.3243 939.1670 965.7867 973.6712 982.3504 985.1055 990.9103 998.4981 1032.0325 1044.2698 1059.6292 1078.2808 1119.5874 1136.7266 1148.4167 1183.3332 1204.2686 1207.9563 1209.5724 1237.3132 1241.0809 1246.7563 1257.2737 1274.9234 1284.3910 1305.3207 1327.1393 1337.8831 1356.8426 1362.1721 1379.0087 1381.2340 1386.0482 1392.7512 1394.4492 1440.7523 1448.8452 1449.1476 1453.0645 1455.6050 1462.9669 1468.2248 1469.7248 1472.0910 1478.4872 2961.8853 2971.2720 2997.6133 3001.0135 3004.7323 3006.1239 3013.2563 3026.3614 3074.0689 3098.0340 3098.7154 3101.3944 3103.6582 3107.5350 3107.8874 3108.0930 3116.1243 3117.4770 3125.6215 3482.0852 3.7239 3.8075 3.5650 4.1975 3.7678 4.0650 1.0614 1.0331 2.5091 2.1108 1.5442 2.0570 1.3627 3.1672 2.8900 4.0206 4.3279 2.8354 3.4515 3.4668 3.3875 2.9964 5.1820 3.3317 3.4110 3.7999 4.8733 1.4594 2.5256 3.7315 5.3166 3.3338 5.3564 4.9851 5.0867 4.3635 5.0781 5.0790 3.4253 4.4557 2.7321 1.9011 1.4831 2.5231 2.4975 2.1184 6.3107 1.3359 1.3995 3.4734 4.4196 2.9468 3.3798 4.7177 2.2759 2.2162 1.8905 2.3354 2.0831 1.9633 1.8240 1.7393 1.8425 1.5660 3.2558 2.0411 1.5701 1.3623 1.1810 1.3138 1.6263 1.3173 1.3135 1.2818 1.2940 1.2021 1.2203 1.2153 1.0740 1.0497 1.0507 1.0511 1.0526 1.0822 1.0646 1.0617 1.0503 1.0489 1.0689 1.0678 1.0355 1.0356 1.0358 1.0358 1.0865 1.0850 1.0872 1.0998 1.1002 1.0940 1.1002 1.0981 1.0993 1.0995 1.1004 1.1001 1.1006 1.0652 0.0056 0.0093 0.0184 0.0282 0.0314 0.0445 0.0154 0.0152 0.0498 0.0499 0.0424 0.0614 0.0426 0.1328 0.1318 0.2067 0.2561 0.1782 0.2375 0.2553 0.2994 0.2819 0.5538 0.4025 0.4395 0.5224 0.7664 0.2772 0.5537 0.8933 1.2899 0.9228 1.6031 1.5681 1.6520 1.5029 1.8895 2.0738 1.4754 2.0191 1.3106 0.9385 0.7440 1.2811 1.2979 1.1642 3.5250 0.7596 0.8002 2.0094 2.5962 1.8492 2.1715 3.1210 1.5590 1.6368 1.4393 1.8147 1.7186 1.6776 1.5681 1.4993 1.6620 1.4211 2.9818 1.9010 1.5037 1.3241 1.1855 1.3633 1.7150 1.4289 1.4359 1.4361 1.4546 1.3607 1.3946 1.3923 1.3136 1.2982 1.3001 1.3076 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