Gaussian 09 GINC-KIMIK2030 CBGUSER 000259713 EM64L-G09RevD.01 16-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 248.16839999999985 0 1 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6395.inp" -scrdir="/scratch/" chk=000259713.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259713 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 10 11 8 13 11 13 9 31 12 17 14 17 9 11 18 10 19 12 20 21 14 22 15 16 23 24 25 26 27 28 29 30 1.6108 1.4575 1.4252 1.4279 1.4689 1.4218 1.4516 1.4307 0.9832 1.4808 1.3555 1.4697 1.3534 1.5509 1.5555 1.1038 1.5497 1.112 1.5308 1.1242 1.1018 1.536 1.1167 1.5132 1.5107 1.1044 1.1023 1.1021 1.0992 1.0971 1.1 1.0967 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 11 9 12 14 3 3 3 9 9 11 5 5 5 8 8 10 2 2 2 9 9 12 2 2 2 4 4 8 6 6 6 10 10 14 3 3 3 4 4 15 7 7 7 12 12 23 13 13 13 25 25 26 13 13 13 28 28 29 1 1 6 2 3 4 5 6 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 11 13 13 31 17 17 9 11 18 11 18 18 8 10 19 10 19 19 9 12 20 12 20 20 4 8 21 8 21 21 10 14 22 14 22 22 4 15 16 15 16 16 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 111.5579 110.2947 111.711 110.3427 110.7193 110.1667 109.3608 105.4424 106.4261 105.5786 113.8184 115.8198 110.0104 108.4961 109.4074 105.0497 111.4418 112.3252 106.2224 104.0142 105.7523 119.0419 110.1566 110.5592 109.8054 107.5227 105.7645 104.8282 106.7303 121.9005 105.306 102.9305 104.4192 118.2842 110.2628 113.9607 103.9032 109.9973 107.3342 110.5661 107.8826 116.3781 104.6437 105.3819 105.8471 115.8443 113.8849 110.1947 111.8797 111.3018 111.3888 106.0327 108.1669 107.8222 111.1121 112.0135 110.7315 107.3672 107.0888 108.325 124.1286 124.3604 111.5106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 8 8 8 13 13 13 11 11 11 31 31 31 17 17 17 12 12 17 17 17 14 14 3 3 3 11 11 11 18 18 18 3 3 3 9 9 9 18 18 18 5 5 5 8 8 8 19 19 19 2 2 2 9 9 9 20 20 20 6 6 6 10 10 10 22 22 22 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 10 10 10 11 11 11 8 8 8 13 13 13 11 11 11 13 13 13 9 9 9 12 12 12 17 17 14 14 14 17 17 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 12 20 4 8 21 9 11 18 4 15 16 2 8 21 3 15 16 8 10 19 10 14 22 1 7 12 23 24 1 6 5 10 19 5 10 19 5 10 19 2 4 21 2 4 21 2 4 21 2 12 20 2 12 20 2 12 20 6 14 22 6 14 22 6 14 22 7 23 24 7 23 24 7 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 21.1622 147.5828 -95.8994 98.4539 -15.0588 -146.7374 99.7963 -13.3068 -136.8469 19.5851 -98.7867 133.7049 -104.3695 10.8684 141.4394 -18.7065 99.2728 -132.434 -67.6367 177.9563 55.1 122.7868 -1.7466 -121.0385 -178.3263 1.4503 -0.6595 -123.2877 119.951 179.3202 -0.4558 139.8187 -103.5957 18.2883 -107.1669 9.4186 131.3026 20.9538 137.5393 -100.5767 118.4321 1.6151 -119.419 2.7061 -114.1108 124.8551 -124.209 118.974 -2.0601 99.4751 -17.2706 -146.4468 -18.144 -134.8896 95.9341 -139.4511 103.8032 -25.373 98.0176 -147.7325 -14.0833 -144.0819 -29.832 103.8172 -15.0896 99.1603 -127.1905 1.3907 116.9338 -113.7208 -114.1468 1.3962 130.7416 113.8247 -130.6322 -1.2868 76.5591 -165.0141 -44.6478 -37.6235 80.8033 -158.8304 -161.1387 -42.7118 77.6545 -38.598 81.4839 -157.4761 72.8218 -167.0962 -46.0562 -162.286 -42.2041 78.8359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8094 LenP2D= 26640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.64D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00158 0.00225 0.00315 0.00592 0.00730 0.01262 0.01416 0.01665 0.03295 0.03616 0.04005 0.04281 0.04439 0.04455 0.04836 0.04923 0.05066 0.05182 0.05618 0.05753 0.05819 0.05862 0.05887 0.06090 0.06238 0.06491 0.06716 0.07679 0.08045 0.08382 0.09215 0.09485 0.10094 0.10924 0.11217 0.11536 0.11660 0.14343 0.15324 0.15703 0.15840 0.15883 0.16005 0.16012 0.16043 0.16179 0.16402 0.18701 0.19727 0.20770 0.22362 0.23209 0.24674 0.25223 0.25579 0.27386 0.28732 0.29472 0.31092 0.31232 0.31715 0.31967 0.32412 0.32824 0.33180 0.33323 0.33382 0.33454 0.33557 0.33682 0.33700 0.33770 0.33978 0.34020 0.34118 0.35357 0.35504 0.36716 0.37875 0.39806 0.41488 0.42789 0.46601 0.49713 0.50830 0.52803 RFO step: Lambda=-1.25158707D-08. 1 2 0.00064180 0.00000032 0.00000209 0.00000208 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 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 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 3.14711 2.80288 2.78220 2.78183 2.84628 2.73461 2.81086 2.77859 1.87041 2.84511 2.63924 2.82257 2.64562 2.91449 2.93526 2.08905 2.92429 2.09076 2.88915 2.09287 2.07645 2.92932 2.07912 2.89235 2.88570 2.08531 2.07326 2.08177 2.08500 2.08549 2.08277 2.08476 2.08511 1.92056 1.91349 1.91014 1.91639 1.92470 1.91677 1.89552 1.82477 1.92996 1.84314 1.97693 1.98456 1.95115 1.87511 1.94686 1.79490 1.92777 1.96253 1.84485 1.88209 1.91820 1.99703 1.91143 1.90840 1.99833 1.85254 1.87135 1.83308 1.85636 2.05843 1.88917 1.80101 1.87073 2.01162 1.91367 1.96767 1.82918 1.90223 1.90938 1.93756 1.88176 1.99621 1.82297 1.87376 1.88526 1.98156 1.96516 1.92740 1.93502 1.91461 1.92048 1.88456 1.91052 1.89794 1.92395 1.92188 1.91776 1.90240 1.89843 1.89901 2.18302 2.17656 1.92360 0.36895 2.51210 -1.69213 1.96628 -0.04736 -2.26212 2.20169 0.24043 -1.90218 0.02094 -2.05417 2.03468 -1.57576 0.44917 2.64413 -0.30127 1.74987 -2.33414 -1.19157 3.13488 0.97662 2.33921 0.19954 -1.88111 3.07132 -0.07072 0.21855 -1.89042 2.31414 3.04209 -0.09905 2.82896 -1.44766 0.65013 -1.50520 0.50136 2.59915 0.67761 2.68417 -1.50122 1.70510 -0.41798 -2.48095 -0.29334 -2.41643 1.80379 -2.47141 1.68869 -0.37427 1.52836 -0.53977 -2.68922 -0.53251 -2.60064 1.53309 -2.60617 1.60889 -0.54056 1.37395 -2.90372 -0.66134 -2.86232 -0.85681 1.38558 -0.71123 1.29428 -2.74652 -0.24345 1.79217 -2.28459 -2.29908 -0.26346 1.94297 1.76881 -2.47875 -0.27232 1.12158 -3.08177 -0.99444 -0.88451 1.19532 -3.00053 -3.01851 -0.93868 1.14865 -0.94855 1.15107 -3.04062 1.03129 3.13091 -1.06079 -3.08776 -0.98814 1.10335 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00011 0.00007 -0.00001 0.00005 -0.00006 0.00000 0.00008 0.00000 0.00007 -0.00002 0.00001 -0.00007 -0.00005 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00010 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00007 -0.00005 -0.00002 0.00005 0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 0.00007 -0.00006 0.00009 -0.00006 0.00000 -0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00005 0.00008 -0.00003 -0.00001 0.00006 -0.00003 -0.00007 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00023 -0.00030 -0.00027 0.00023 0.00027 0.00026 0.00000 0.00000 0.00000 0.00014 0.00018 0.00014 0.00028 0.00025 0.00028 -0.00024 -0.00025 -0.00019 0.00001 -0.00002 0.00002 -0.00091 -0.00103 -0.00104 0.00039 0.00034 -0.00118 -0.00127 -0.00117 0.00051 0.00056 0.00013 0.00010 0.00015 0.00012 0.00009 0.00014 0.00012 0.00009 0.00014 -0.00020 -0.00016 -0.00020 -0.00020 -0.00016 -0.00020 -0.00020 -0.00016 -0.00020 0.00009 0.00019 0.00005 0.00008 0.00019 0.00005 0.00002 0.00013 -0.00001 0.00032 0.00044 0.00046 0.00026 0.00038 0.00040 0.00038 0.00049 0.00051 0.00129 0.00134 0.00127 0.00125 0.00129 0.00122 0.00126 0.00130 0.00124 -0.00022 -0.00024 -0.00023 -0.00019 -0.00021 -0.00019 -0.00024 -0.00026 -0.00025 -0.00057 -0.00061 -0.00060 -0.00060 -0.00065 -0.00063 -0.00058 -0.00063 -0.00061 0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00008 0.00004 -0.00004 0.00002 -0.00004 -0.00004 0.00002 0.00005 -0.00003 0.00003 -0.00007 0.00000 0.00004 0.00002 -0.00003 0.00004 0.00008 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-0.00022 -0.00029 -0.00024 0.00044 0.00045 0.00042 0.00032 0.00027 0.00032 -0.00044 -0.00041 -0.00033 0.00028 0.00018 0.00019 -0.00090 -0.00093 -0.00093 0.00039 0.00028 -0.00108 -0.00111 -0.00106 0.00043 0.00053 -0.00016 -0.00011 -0.00007 -0.00009 -0.00004 0.00000 -0.00015 -0.00010 -0.00006 -0.00007 0.00001 -0.00008 -0.00018 -0.00010 -0.00019 -0.00012 -0.00004 -0.00013 0.00033 0.00036 0.00032 0.00026 0.00030 0.00026 0.00026 0.00030 0.00025 0.00041 0.00044 0.00048 0.00044 0.00046 0.00050 0.00058 0.00061 0.00064 0.00118 0.00120 0.00117 0.00123 0.00125 0.00122 0.00118 0.00120 0.00116 -0.00023 -0.00026 -0.00024 -0.00020 -0.00023 -0.00021 -0.00029 -0.00031 -0.00029 -0.00068 -0.00069 -0.00072 -0.00077 -0.00077 -0.00080 -0.00071 -0.00072 -0.00074 3.14713 2.80299 2.78230 2.78180 2.84636 2.73453 2.81085 2.77871 1.87042 2.84516 2.63925 2.82260 2.64550 2.91442 2.93525 2.08905 2.92427 2.09075 2.88919 2.09286 2.07645 2.92935 2.07910 2.89237 2.88565 2.08530 2.07325 2.08176 2.08500 2.08550 2.08277 2.08475 2.08511 1.92055 1.91347 1.91011 1.91639 1.92476 1.91685 1.89560 1.82480 1.92993 1.84316 1.97689 1.98452 1.95117 1.87511 1.94680 1.79498 1.92773 1.96255 1.84489 1.88204 1.91812 1.99705 1.91156 1.90835 1.99827 1.85254 1.87134 1.83306 1.85643 2.05844 1.88908 1.80106 1.87071 2.01166 1.91369 1.96766 1.82914 1.90228 1.90929 1.93755 1.88180 1.99625 1.82307 1.87373 1.88522 1.98155 1.96514 1.92739 1.93500 1.91461 1.92051 1.88455 1.91051 1.89794 1.92397 1.92184 1.91780 1.90240 1.89843 1.89899 2.18297 2.17657 1.92365 0.36854 2.51170 -1.69268 1.96660 -0.04699 -2.26176 2.20147 0.24014 -1.90242 0.02138 -2.05373 2.03511 -1.57544 0.44944 2.64445 -0.30171 1.74946 -2.33447 -1.19129 3.13505 0.97681 2.33831 0.19861 -1.88204 3.07171 -0.07044 0.21747 -1.89153 2.31307 3.04252 -0.09852 2.82880 -1.44777 0.65006 -1.50529 0.50132 2.59916 0.67746 2.68407 -1.50128 1.70503 -0.41798 -2.48103 -0.29353 -2.41653 1.80360 -2.47153 1.68865 -0.37440 1.52869 -0.53941 -2.68890 -0.53225 -2.60034 1.53335 -2.60591 1.60919 -0.54031 1.37436 -2.90328 -0.66086 -2.86188 -0.85635 1.38608 -0.71065 1.29488 -2.74588 -0.24228 1.79337 -2.28342 -2.29785 -0.26220 1.94419 1.76999 -2.47755 -0.27116 1.12135 -3.08203 -0.99468 -0.88471 1.19509 -3.00074 -3.01880 -0.93899 1.14836 -0.94923 1.15038 -3.04134 1.03053 3.13013 -1.06159 -3.08847 -0.98886 1.10260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003462 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.284938e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 16 17 10 11 8 13 11 13 9 31 12 17 14 17 9 11 18 10 19 12 20 21 14 22 15 16 23 24 25 26 27 28 29 30 1.6654 1.4832 1.4723 1.4721 1.5062 1.4471 1.4874 1.4704 0.9898 1.5056 1.3966 1.4936 1.4 1.5423 1.5533 1.1055 1.5475 1.1064 1.5289 1.1075 1.0988 1.5501 1.1002 1.5306 1.527 1.1035 1.0971 1.1016 1.1033 1.1036 1.1022 1.1032 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 11 9 12 14 3 3 3 9 9 11 5 5 5 8 8 10 2 2 2 9 9 12 2 2 2 4 4 8 6 6 6 10 10 14 3 3 3 4 4 15 7 7 7 12 12 23 13 13 13 25 25 26 13 13 13 28 28 29 1 1 6 2 3 4 5 6 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 11 13 13 31 17 17 9 11 18 11 18 18 8 10 19 10 19 19 9 12 20 12 20 20 4 8 21 8 21 21 10 14 22 14 22 22 4 15 16 15 16 16 12 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 6 7 7 110.04 109.6351 109.4428 109.8009 110.277 109.8229 108.6053 104.5518 110.5786 105.6043 113.27 113.7071 111.7925 107.4358 111.5469 102.8403 110.4531 112.4445 105.7019 107.836 109.905 114.4216 109.517 109.3433 114.4959 106.1429 107.2205 105.0275 106.3615 117.9395 108.2413 103.1904 107.1849 115.2574 109.6453 112.7393 104.8045 108.9899 109.3997 111.0138 107.8171 114.3743 104.4483 107.3586 108.0172 113.5352 112.5954 110.4319 110.8683 109.6991 110.0355 107.9773 109.4646 108.7441 110.2344 110.1154 109.8797 108.9994 108.7721 108.8054 125.078 124.7079 110.2141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 13 13 13 8 8 8 13 13 13 11 11 11 31 31 31 17 17 17 12 12 17 17 17 14 14 3 3 3 11 11 11 18 18 18 3 3 3 9 9 9 18 18 18 5 5 5 8 8 8 19 19 19 2 2 2 9 9 9 20 20 20 6 6 6 10 10 10 22 22 22 3 3 3 4 4 4 16 16 16 3 3 3 4 4 4 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 10 10 10 11 11 11 8 8 8 13 13 13 11 11 11 13 13 13 9 9 9 12 12 12 17 17 14 14 14 17 17 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 12 20 4 8 21 9 11 18 4 15 16 2 8 21 3 15 16 8 10 19 10 14 22 1 7 12 23 24 1 6 5 10 19 5 10 19 5 10 19 2 4 21 2 4 21 2 4 21 2 12 20 2 12 20 2 12 20 6 14 22 6 14 22 6 14 22 7 23 24 7 23 24 7 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 21.1396 143.933 -96.9519 112.6595 -2.7134 -129.6101 126.1474 13.7754 -108.987 1.1996 -117.6954 116.5788 -90.2841 25.7353 151.4975 -17.2614 100.2601 -133.7367 -68.2718 179.6152 55.956 134.0268 11.4329 -107.7795 175.974 -4.0519 12.5219 -108.3133 132.5902 174.2991 -5.6752 162.0874 -82.9448 37.2496 -86.2417 28.726 148.9204 38.8242 153.7919 -86.0137 97.6951 -23.9487 -142.1477 -16.8074 -138.4512 103.3498 -141.6013 96.7549 -21.4441 87.5685 -30.9265 -154.0811 -30.5107 -149.0057 87.8396 -149.3224 92.1826 -30.9721 78.7215 -166.3712 -37.892 -163.9988 -49.0915 79.3876 -40.7506 74.1567 -157.3641 -13.9488 102.6839 -130.8972 -131.7277 -15.0949 111.324 101.3454 -142.0219 -15.6029 64.2619 -176.5726 -56.9775 -50.6785 68.4869 -171.9179 -172.9478 -53.7824 65.8128 -54.3476 65.9516 -174.2148 59.0886 179.3878 -60.7786 -176.9156 -56.6164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.16839999999985 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698952 0.000000 7.755926 3.333891 0.000000 7.456620 2.329330 2.299902 0.000000 6.197197 3.199467 3.564879 4.519357 0.000000 2.623347 3.126889 5.620393 5.114366 4.141943 0.000000 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74102 1.22740 0.97693 1.00966 1.06693 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.16839999999985 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.724161 0.000000 7.772664 3.163916 0.000000 7.865788 2.455285 2.371921 0.000000 6.630597 3.089695 3.738684 4.529237 0.000000 2.719818 3.045123 5.371782 5.325988 4.216941 0.000000 2.718197 4.773534 6.406470 7.028215 4.435375 2.293857 0.000000 7.453967 2.419067 1.472081 2.381663 2.494871 4.855643 5.851848 0.000000 6.327713 2.415974 2.448338 3.571897 1.470369 3.856506 4.434018 1.542280 0.000000 5.044320 1.483221 3.042326 3.427640 2.433145 2.458701 3.646595 2.415381 1.547468 0.000000 7.155850 1.472276 2.393466 1.447093 3.180282 4.474293 5.993724 1.553270 2.465777 2.421601 0.000000 3.995042 2.434447 4.545465 4.779199 2.724077 1.505567 2.406083 3.761645 2.586202 1.528872 3.649327 0.000000 8.022192 3.208896 1.506184 1.487445 4.820532 5.652850 7.117211 2.434280 3.563335 3.620213 2.395734 5.126893 0.000000 3.978287 3.847110 5.240600 6.012096 2.962150 2.394731 1.493639 4.541031 3.061537 2.600537 4.862218 1.550129 6.112857 0.000000 7.276143 3.500047 2.472153 2.487549 5.521603 5.244707 6.795738 3.482331 4.132862 3.720977 3.307300 5.104054 1.530568 6.065103 0.000000 9.530652 4.623311 2.475558 2.436056 5.967595 7.178874 8.604058 3.474818 4.806476 5.096260 3.557325 6.610915 1.527047 7.548289 2.569758 0.000000 1.665377 4.384483 6.401418 6.640459 4.969230 1.396627 1.400001 5.943521 4.736023 3.544098 5.768162 2.382170 6.822212 2.368375 6.310831 8.344994 0.000000 8.409595 3.326004 2.129110 2.990231 2.666457 5.795462 6.623101 1.105478 2.224375 3.384242 2.239529 4.572172 3.104912 5.219964 4.374428 3.748060 6.846566 0.000000 6.486225 3.349471 2.543948 4.261633 2.140322 4.295577 4.473151 2.189804 1.106381 2.219469 3.387647 3.140424 3.872888 3.159561 4.289481 5.019467 4.941639 2.748779 0.000000 4.808289 2.131905 2.964575 3.594913 3.354400 2.544657 3.736095 2.888085 2.183194 1.107497 2.989706 2.164644 3.422917 2.965869 3.113677 4.918979 3.489215 3.950618 2.404130 0.000000 7.724792 2.081550 3.331747 2.048733 3.427740 5.020260 6.542402 2.284598 3.159090 3.197640 1.098810 4.143116 3.278477 5.391775 4.292496 4.181625 6.331707 2.539839 4.175434 3.943105 0.000000 4.520216 2.508984 5.026397 4.913412 2.685206 2.110935 3.035231 3.988380 2.994248 2.163093 3.650464 1.100223 5.538957 2.220780 5.710133 6.968892 3.003279 4.644427 3.772997 3.049154 3.847174 0.000000 4.503403 4.127791 4.806940 5.987262 3.033907 3.045090 2.105274 4.334172 2.827933 2.687053 4.952178 2.233096 5.824776 1.103501 5.748305 7.195024 2.999126 5.007160 2.540911 2.783656 5.630062 3.083646 0.000000 4.704306 4.396884 5.795754 6.559370 2.820874 3.237141 2.109108 4.895728 3.418406 3.292707 5.276677 2.216629 6.766656 1.097119 6.907673 8.144893 3.163643 5.381185 3.576847 3.875707 5.633725 2.412696 1.807391 0.000000 6.188285 2.835461 2.763651 2.685138 5.064193 4.185134 5.819990 3.427843 3.718683 2.952904 3.108462 4.195602 2.181162 5.204617 1.101624 3.514966 5.248217 4.465404 3.950725 2.250457 4.122459 4.851931 4.987690 6.103509 0.000000 7.769624 4.104070 3.432998 2.807601 6.453417 5.853145 7.595649 4.365909 5.121330 4.580244 3.905035 5.884553 2.167595 6.961297 1.103337 2.778642 6.956955 5.201522 5.364062 4.006156 4.751210 6.414751 6.727079 7.819711 1.783594 0.000000 7.568004 4.335390 2.692219 3.437619 5.931201 5.743944 7.023049 3.960860 4.473868 4.234014 4.150000 5.597499 2.172086 6.327217 1.103596 2.876420 6.644501 4.795103 4.352653 3.462991 5.182901 6.335459 5.831458 7.202483 1.800481 1.793831 0.000000 10.100183 4.862367 2.678823 2.675012 5.799482 7.614966 8.948677 3.360873 4.832662 5.374608 3.569718 6.862317 2.170441 7.768263 3.513326 1.102153 8.802790 3.302166 5.106079 5.398192 3.977954 7.099550 7.440886 8.232719 4.336962 3.803615 3.847810 0.000000 9.869307 5.361657 2.772068 3.404303 6.467442 7.660334 8.919229 4.040427 5.219639 5.590657 4.408293 7.116752 2.169718 7.895636 2.805252 1.103205 8.720754 4.307205 5.201623 5.254286 5.135859 7.601314 7.401178 8.534525 3.839468 3.074695 2.671273 1.795410 0.000000 9.907021 5.035872 3.435182 2.684138 6.783086 7.608384 9.233273 4.311306 5.644928 5.722086 4.040163 7.192386 2.166855 8.261181 2.852600 1.103394 8.828540 4.624802 5.955379 5.524129 4.545413 7.497829 7.990940 8.894881 3.812390 2.616085 3.301577 1.793020 1.794248 0.000000 7.527363 3.921646 3.947171 4.982678 0.989777 5.180368 5.202130 2.754372 2.031660 3.308547 3.716121 3.686538 5.169771 3.713468 6.029067 6.133299 5.862489 2.550402 2.397107 4.132926 3.885590 3.643553 3.620921 3.430293 5.712867 6.989027 6.352929 5.822423 6.570094 7.023534 0.000000 0.8579321 0.2130365 0.1881369 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 9045 NPrTT= 45548 LenC2= 8024 LenP2D= 26260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.25D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1237.44227374695 -1237.53712007860 -0.094846331646 -1237.68616228140 -0.149042202798 -1237.69078065942 -0.004618378022 -1237.70039262464 -0.009611965224 -1237.70325264202 -0.002860017381 -1237.70330476417 -0.000052122150 -1237.70331219210 -0.000007427926 -1237.70318242624 0.000129765857 -1237.70318309526 -0.000000669021 -1237.70318306562 0.000000029639 -1237.70318337212 -0.000000306497 -1237.70318339801 -0.000000025887 -1237.70318339945 -0.000000001446 -1237.70318339959 -0.000000000136 -1237.70318339960 -0.000000000011 -1237.70318340 16 1.234142565109e+03 -5.829488981687e+03 1.899709274677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27757124e+00 -2.28857746e+00 -3.70461908e-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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028797241 0.040105399 -0.013186451 -0.010797449 -0.005193130 0.016989362 0.016769235 -0.005662489 -0.017958732 0.020696575 0.013117792 0.016943189 -0.012983993 -0.020675687 0.007183143 0.014145793 0.009435083 0.017831046 -0.012249151 -0.015597658 -0.011126957 -0.002300602 -0.002462102 -0.002427047 -0.001151619 0.002201462 -0.001180214 0.003526801 0.007776948 -0.004455202 -0.002305768 -0.000661107 0.010197522 0.002934403 -0.001401708 0.007362191 0.006017064 -0.000753370 -0.001654575 -0.004292610 -0.018163268 -0.011572824 -0.004576546 0.014005853 -0.006378016 0.012744268 0.004819229 -0.000241146 -0.001774153 -0.001059935 -0.000816626 -0.006371038 -0.000185789 0.002810299 0.004403991 0.003521623 0.004439348 -0.010619425 -0.013038742 0.000102536 0.000944484 -0.005519408 -0.004363515 0.005384952 -0.003398359 -0.011034632 -0.000767096 0.001231696 0.008846669 0.005303969 -0.001215770 0.001092993 0.002972216 0.000133909 -0.000279623 0.002483128 0.002241662 0.001424709 0.002607106 -0.001817776 -0.003725088 -0.002840877 -0.002576459 0.001215735 0.000243462 0.001684793 -0.004915087 -0.001753880 0.003570334 0.000186139 0.002404002 -0.004463025 -0.001309147 0.040105399 0.009526754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1237.73263505998 -1237.73271676711 -0.000081707127 -1237.73271698924 -0.000000222126 -1237.73271745610 -0.000000466867 -1237.73271760135 -0.000000145250 -1237.73271765534 -0.000000053990 -1237.73271765574 -0.000000000397 -1237.73271765576 -0.000000000022 -1237.73271765579 -0.000000000024 -1237.73271766 9 1.233048277522e+03 -5.767693373454e+03 1.869563942980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.049195 -18.829114 -18.827793 -18.808113 -18.795631 -18.794663 -18.790325 -10.047981 -10.026148 -10.022987 -9.999039 -9.994863 -9.992307 -9.989103 -9.986975 -9.902504 -9.900668 -7.651356 -5.675135 -5.668152 -5.661335 -1.052055 -1.021571 -0.979310 -0.960696 -0.953890 -0.924538 -0.771463 -0.755185 -0.720294 -0.686037 -0.660941 -0.645790 -0.621079 -0.586615 -0.563654 -0.547327 -0.539352 -0.517349 -0.497427 -0.481853 -0.467840 -0.457844 -0.445397 -0.439630 -0.430193 -0.420323 -0.407983 -0.390338 -0.382227 -0.373842 -0.365691 -0.361965 -0.358508 -0.349541 -0.341832 -0.338921 -0.334713 -0.330447 -0.318448 -0.305386 -0.294284 -0.273602 -0.268566 -0.257992 -0.243562 -0.234352 -0.216532 -0.190312 -0.065431 -0.020244 -0.000183 0.019946 0.032971 0.045535 0.062031 0.063133 0.072257 0.075464 0.078900 0.088636 0.093291 0.103007 0.105751 0.111305 0.118241 0.124446 0.130010 0.134915 0.138794 0.159028 0.165201 0.170580 0.176293 0.179353 0.181908 0.189294 0.201372 0.202976 0.224846 0.230883 0.233139 0.240864 0.252877 0.254994 0.266386 0.276392 0.289565 0.308401 0.312929 0.318586 0.322789 0.327934 0.338883 0.343804 0.348268 0.356655 0.363304 0.371172 0.372116 0.387919 0.392187 0.392516 0.405279 0.407423 0.413793 0.431906 0.461348 0.473162 0.487764 0.515745 0.543013 0.550606 0.560657 0.598590 0.600841 0.631223 0.636253 0.670748 0.725136 0.744343 0.766653 0.779943 0.792229 0.801647 0.803867 0.825068 0.834830 0.857077 0.865273 0.883893 0.892738 0.916842 0.922141 0.952285 0.954962 0.970508 0.993212 0.995027 1.016691 1.022042 1.039056 1.046758 1.060371 1.079346 1.087783 1.103567 1.116426 1.138930 1.156589 1.185264 1.212575 1.223488 1.236558 1.262237 1.282315 1.321173 1.325674 1.423610 1.649265 1.693133 1.700394 1.760486 1.803617 1.856920 5.128265 5.141414 5.194200 7.388423 22.347137 22.380501 22.433607 22.491987 22.529249 22.544114 22.587495 22.615464 22.619740 22.634793 41.466261 41.484806 41.489160 41.513668 41.553577 41.567913 191.625162 121.096040 29.115834 29.115476 29.118101 29.116907 29.115907 29.116271 15.958850 15.962438 15.959751 15.958174 15.957179 15.956818 15.957303 15.957255 15.954992 15.954922 18.390925 17.448944 17.462601 17.470846 2.339270 2.190085 2.477785 2.655234 2.740514 2.752061 1.718749 1.709503 1.860775 1.894101 1.959437 1.365560 1.746864 1.753271 1.684222 1.650350 2.183272 1.586661 1.201020 1.535919 1.737962 1.625458 1.511674 1.499911 1.490648 1.451437 1.369989 1.451361 1.488859 1.610541 1.278181 1.401853 1.388043 1.977728 2.153786 1.964232 1.416953 1.915362 2.534952 2.326947 2.319567 2.237551 2.281697 2.326456 2.348499 2.343634 2.001774 1.918895 2.237703 2.012233 2.258173 1.921149 2.093379 2.119903 2.073732 1.974614 2.067129 2.442937 1.745531 1.876606 2.079817 1.462482 1.332735 1.385499 1.628995 1.513796 1.459042 1.535085 1.791524 1.153301 1.353680 1.850939 1.491786 1.502577 1.609624 1.654917 1.432985 2.053550 2.005528 1.805961 1.616509 2.370395 1.823351 2.318406 2.115965 1.919674 1.484984 2.138191 1.520355 1.400716 1.748737 2.113975 1.921310 1.994930 2.070920 2.162613 1.978424 1.988425 2.149311 2.107514 1.981130 2.331464 2.025083 2.062963 1.953928 2.128325 2.025101 1.836710 1.946798 1.753949 2.711856 1.964982 2.122468 2.682645 2.652615 2.437404 2.120832 2.426042 2.564734 2.703172 2.736397 2.763541 2.706060 2.684525 2.821529 2.877559 2.819754 2.835308 2.864235 2.841963 2.728756 2.941972 2.895785 2.956664 2.939720 2.863048 2.966160 3.010511 2.895333 3.017505 2.849036 2.853740 2.721624 2.798490 2.873448 2.909612 2.621378 2.817007 2.780484 2.807754 2.843912 2.991569 2.944931 2.942789 3.060992 2.983053 3.326537 3.243034 5.218998 5.078346 5.174423 5.043553 5.365140 5.250214 13.854809 13.848935 13.930537 29.723873 57.392652 57.410377 57.412776 57.412392 57.398832 57.396003 57.383955 57.384424 57.374305 57.398893 105.849852 105.846343 105.845212 105.840948 105.845279 105.845346 495.124546 1.233048277522D+03 PT4148.500S 2018-02-16T15:56:49.000+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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.093015 -0.222020 -0.269217 -0.230896 -0.464249 -0.166730 -0.149964 -0.228955 -0.120503 -0.046481 -0.122369 -0.157846 0.401190 -0.347493 -0.706362 -0.726768 -0.168683 0.272127 0.254162 0.266918 0.259881 0.291928 0.271188 0.246963 0.230468 0.240412 0.232857 0.242398 0.224019 0.239148 0.361862 0.00000 -18.79466 -18.79032 -10.04798 -10.02615 -10.02299 -9.99904 -9.99486 -9.99231 -9.98910 -9.98698 -9.90250 -9.90067 -7.65136 -5.67514 -5.66815 -5.66133 -1.05206 -1.02157 -0.97931 -0.96070 -0.95389 -0.92454 -0.77146 -0.75519 -0.72029 -0.68604 -0.66094 -0.64579 -0.62108 -0.58661 -0.56365 -0.54733 -0.53935 -0.51735 -0.49743 -0.48185 -0.46784 -0.45784 -0.44540 -0.43963 -0.43019 -0.42032 -0.40798 -0.39034 -0.38223 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74106 1.22734 0.97771 1.00902 1.07754 0.86503 1.79809 1.79587 1.80180 0.21164 0.21201 0.21105 0.68629 0.65843 0.73145 0.60841 0.51100 0.79757 1.13244 0.85923 0.95100 0.91881 1.01944 1.26766 1.11165 0.22768 0.43117 0.30890 1.13243 0.85928 0.94601 0.93472 1.23086 1.05170 1.11533 0.39326 0.25184 0.38205 1.13244 0.85923 0.95184 0.91383 1.14663 1.20780 1.05030 0.31840 0.39191 0.26927 1.13233 0.85947 0.94215 0.92713 1.21810 0.96841 1.25494 0.47023 0.21566 0.46693 1.13249 0.85915 0.96159 0.90769 1.06236 1.09970 1.23021 0.23275 0.30641 0.39180 1.13248 0.85918 0.96307 0.88877 1.13524 1.00909 1.24999 0.34205 0.17525 0.42739 1.17446 0.81390 0.74726 0.56653 0.86229 0.89455 0.79576 0.09234 0.18958 0.04028 1.17446 0.81397 0.74483 0.58821 0.85203 0.77874 0.91588 0.06038 0.03703 0.20235 1.17443 0.81395 0.74644 0.56585 0.85780 0.90524 0.79507 -0.00551 0.13722 0.08482 1.17458 0.81395 0.76511 0.52184 0.71254 0.78429 0.98507 0.06942 0.08953 0.18163 1.17446 0.81389 0.75279 0.56809 0.87269 0.70721 0.96806 0.02993 0.01320 0.19456 1.17475 0.81378 0.77793 0.42229 0.90897 0.80183 0.68608 0.01640 0.00784 0.02828 1.17441 0.81410 0.75228 0.62302 0.75356 0.89495 0.94225 0.07901 0.13726 0.14938 1.17421 0.81427 0.72815 0.68902 0.92666 0.87919 0.92265 0.21708 0.13669 0.18867 1.17422 0.81428 0.72912 0.68548 0.85297 0.93844 0.93585 0.11327 0.23036 0.21054 1.17474 0.81399 0.82131 0.43798 0.82092 0.84811 0.76520 0.13413 0.08584 0.21082 0.51486 0.23400 0.51292 0.22461 0.51168 0.22836 0.51563 0.22593 0.51051 0.19808 0.51494 0.25789 0.51204 0.22522 0.51031 0.23914 0.50674 0.26655 0.50695 0.27105 0.50861 0.25690 0.50715 0.27172 0.50653 0.26336 0.48523 0.15714 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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.078676 -0.227975 -0.297477 -0.241653 -0.455364 -0.184150 -0.182506 -0.176957 -0.167876 -0.075310 -0.097965 -0.094866 0.361848 -0.320229 -0.676610 -0.684530 -0.113036 0.251144 0.262474 0.259967 0.258441 0.291417 0.227168 0.262741 0.250556 0.226707 0.222000 0.234491 0.221135 0.230105 0.357635 0.00000 2.45504103e+00 -2.45404476e+00 -6.63238559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2401 -6.2376 -1.6858 8.9826 -127.7392 -100.3930 -110.0359 12.1728 -4.7322 -2.9383 -15.0165 12.3297 2.6868 12.1728 -4.7322 -2.9383 232.0073 -101.9307 32.9819 60.0849 -56.9359 33.2998 22.0895 -23.2232 1.0408 -14.1986 -6205.9515 -1148.8614 -454.5326 485.8396 -305.5624 278.2198 74.0720 -139.8275 45.8305 -1189.0078 -1074.8517 -300.5209 -6.2242 -40.8622 87.4416 0 -1237.7327177 6.677E-9 1.287E-5 -11.1644002,9.1668301,1.9975701,9.0502108,-3.5182647,-2.1845534 C01 [X(C10H14O6S1)] 2.455041 -2.4540448 -0.6632386 @ 0.000001002 -0.000002893 -0.000009182 -0.000016313 0.000034461 0.000005305 0.000000869 -0.000026956 0.000003841 -0.000022050 -0.000015639 -0.000002394 -0.000021203 -0.000018781 0.000007575 0.000014392 0.000010941 -0.000004117 -0.000000497 0.000026170 0.000004332 -0.000009577 0.000021470 -0.000022792 0.000020057 0.000020574 0.000011679 0.000014352 -0.000014669 -0.000023523 0.000044165 -0.000004242 0.000006352 0.000000138 -0.000011386 0.000013258 0.000013217 0.000023898 0.000008031 0.000003787 -0.000017232 0.000010588 -0.000006002 0.000006225 -0.000003212 -0.000016240 -0.000006245 -0.000000218 -0.000019513 -0.000041940 -0.000020319 0.000000368 0.000001245 0.000007038 0.000005226 -0.000004551 0.000002673 -0.000009794 0.000009035 0.000003880 -0.000007765 0.000002811 0.000003597 -0.000006114 0.000000283 -0.000005717 0.000010452 -0.000000888 -0.000002639 0.000000482 0.000003347 0.000002753 0.000000180 -0.000002762 -0.000003653 -0.000002308 0.000001873 -0.000005015 -0.000000868 -0.000001623 -0.000003191 0.000002456 0.000004622 0.000005619 0.000000931 0.000001084 0.000002413 -0.000000818 0.000007115 -0.000002446 0.000006985 -0.000005348 0.000009484 248.16839999999985 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000259713 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.16839999999985 0 1 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7300.inp" -scrdir="/scratch/" chk=000259713-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259713 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000067 0.117477 0.030219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.084560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1427.3484560753 206 476 206 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.16839999999985 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.724160 0.000000 7.772663 3.163916 0.000000 7.865787 2.455285 2.371921 0.000000 6.630596 3.089695 3.738683 4.529237 0.000000 2.719817 3.045123 5.371782 5.325988 4.216940 0.000000 2.718197 4.773534 6.406470 7.028215 4.435375 2.293857 0.000000 7.453966 2.419067 1.472081 2.381662 2.494871 4.855643 5.851848 0.000000 6.327713 2.415974 2.448337 3.571896 1.470369 3.856506 4.434018 1.542280 0.000000 5.044320 1.483221 3.042325 3.427639 2.433145 2.458701 3.646596 2.415380 1.547468 0.000000 7.155849 1.472277 2.393466 1.447093 3.180282 4.474293 5.993724 1.553270 2.465778 2.421601 0.000000 3.995041 2.434446 4.545464 4.779198 2.724077 1.505567 2.406084 3.761644 2.586202 1.528872 3.649327 0.000000 8.022192 3.208897 1.506185 1.487445 4.820533 5.652851 7.117212 2.434280 3.563335 3.620213 2.395735 5.126893 0.000000 3.978287 3.847110 5.240599 6.012095 2.962149 2.394731 1.493640 4.541031 3.061537 2.600537 4.862219 1.550130 6.112858 0.000000 7.276143 3.500047 2.472153 2.487549 5.521603 5.244707 6.795739 3.482331 4.132862 3.720977 3.307301 5.104054 1.530567 6.065103 0.000000 9.530652 4.623312 2.475559 2.436056 5.967595 7.178874 8.604059 3.474818 4.806476 5.096260 3.557325 6.610915 1.527047 7.548290 2.569759 0.000000 1.665377 4.384483 6.401417 6.640459 4.969230 1.396627 1.400001 5.943521 4.736024 3.544098 5.768163 2.382170 6.822212 2.368375 6.310831 8.344994 0.000000 8.409595 3.326005 2.129109 2.990231 2.666457 5.795462 6.623101 1.105478 2.224374 3.384242 2.239529 4.572172 3.104912 5.219964 4.374428 3.748060 6.846566 0.000000 6.486224 3.349471 2.543948 4.261632 2.140322 4.295577 4.473151 2.189805 1.106380 2.219469 3.387647 3.140423 3.872889 3.159560 4.289482 5.019467 4.941639 2.748779 0.000000 4.808288 2.131905 2.964575 3.594913 3.354399 2.544656 3.736095 2.888085 2.183194 1.107497 2.989707 2.164643 3.422918 2.965869 3.113678 4.918979 3.489215 3.950618 2.404130 0.000000 7.724792 2.081550 3.331746 2.048732 3.427740 5.020261 6.542403 2.284597 3.159090 3.197640 1.098809 4.143115 3.278477 5.391775 4.292496 4.181624 6.331707 2.539839 4.175434 3.943105 0.000000 4.520215 2.508984 5.026397 4.913412 2.685206 2.110935 3.035231 3.988380 2.994248 2.163093 3.650465 1.100223 5.538958 2.220780 5.710133 6.968893 3.003279 4.644428 3.772997 3.049154 3.847175 0.000000 4.503402 4.127791 4.806939 5.987261 3.033907 3.045090 2.105274 4.334172 2.827933 2.687053 4.952178 2.233096 5.824776 1.103500 5.748306 7.195024 2.999126 5.007160 2.540911 2.783656 5.630062 3.083646 0.000000 4.704305 4.396883 5.795754 6.559369 2.820874 3.237140 2.109108 4.895728 3.418406 3.292707 5.276677 2.216630 6.766656 1.097119 6.907673 8.144893 3.163642 5.381185 3.576847 3.875706 5.633725 2.412695 1.807391 0.000000 6.188285 2.835461 2.763651 2.685137 5.064193 4.185134 5.819991 3.427843 3.718684 2.952904 3.108463 4.195602 2.181162 5.204617 1.101623 3.514967 5.248217 4.465404 3.950725 2.250457 4.122459 4.851931 4.987690 6.103509 0.000000 7.769624 4.104070 3.432999 2.807601 6.453417 5.853146 7.595650 4.365909 5.121330 4.580244 3.905036 5.884553 2.167595 6.961297 1.103337 2.778643 6.956955 5.201522 5.364062 4.006157 4.751210 6.414751 6.727079 7.819711 1.783594 0.000000 7.568004 4.335389 2.692219 3.437618 5.931201 5.743944 7.023049 3.960860 4.473868 4.234014 4.150000 5.597499 2.172085 6.327216 1.103596 2.876420 6.644501 4.795103 4.352653 3.462991 5.182900 6.335459 5.831458 7.202482 1.800481 1.793832 0.000000 10.100183 4.862368 2.678823 2.675012 5.799482 7.614966 8.948678 3.360873 4.832662 5.374609 3.569719 6.862317 2.170442 7.768264 3.513327 1.102154 8.802791 3.302166 5.106079 5.398193 3.977953 7.099550 7.440886 8.232720 4.336963 3.803616 3.847811 0.000000 9.869307 5.361657 2.772069 3.404303 6.467442 7.660334 8.919230 4.040427 5.219639 5.590656 4.408293 7.116752 2.169717 7.895636 2.805252 1.103205 8.720754 4.307204 5.201624 5.254287 5.135859 7.601315 7.401178 8.534525 3.839469 3.074696 2.671273 1.795410 0.000000 9.907021 5.035873 3.435182 2.684139 6.783086 7.608384 9.233274 4.311305 5.644928 5.722086 4.040163 7.192386 2.166855 8.261181 2.852600 1.103394 8.828541 4.624802 5.955379 5.524130 4.545413 7.497829 7.990940 8.894881 3.812390 2.616086 3.301577 1.793020 1.794248 0.000000 7.527363 3.921646 3.947170 4.982677 0.989777 5.180367 5.202130 2.754372 2.031659 3.308546 3.716121 3.686538 5.169772 3.713468 6.029066 6.133298 5.862489 2.550402 2.397106 4.132926 3.885590 3.643553 3.620921 3.430294 5.712867 6.989027 6.352929 5.822423 6.570094 7.023534 0.000000 C10H14O6S 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 0 248.16839999999985 AuxInfo=1/0/N:15,16,14,12,9,10,8,11,17,13,5,7,6,2,3,4,1/E:(1,2)/CRV:9.3,17.1/rA:31S1OOOOOOCCCCCCCCCC3HHHHHHHHHHHHHH/rB:;;;;;;s3;s5s8;s2s9;s2s4s8;s6s10;s3s4;s7s12;s13;s13;s1s6s7;s8;s9;s10;s11;s12;s14;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8579322 0.2130365 0.1881369 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= 9045 NPrTT= 45548 LenC2= 8024 LenP2D= 26260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.25D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1237.47218122940 -1237.56503494567 -0.092853716277 -1237.70298811109 -0.137953165419 -1237.69716079704 0.005827314057 -1237.72690823007 -0.029747433031 -1237.73241191105 -0.005503680983 -1237.73254609327 -0.000134182215 -1237.73257632718 -0.000030233914 -1237.73257961114 -0.000003283955 -1237.73271633044 -0.000136719304 -1237.73271623835 0.000000092094 -1237.73271658871 -0.000000350365 -1237.73271670302 -0.000000114310 -1237.73271674320 -0.000000040181 -1237.73271674536 -0.000000002156 -1237.73271674554 -0.000000000178 -1237.73271674556 -0.000000000024 -1237.73271674555 0.000000000006 -1237.73271675 18 1.233048292498e+03 -5.767693750960e+03 1.869564285641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.85D-15 1.04D-09 XBig12= 2.11D+02 8.68D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.85D-15 1.04D-09 XBig12= 9.65D+01 2.57D+00. 93 vectors produced by pass 2 Test12= 9.85D-15 1.04D-09 XBig12= 5.35D-01 9.28D-02. 93 vectors produced by pass 3 Test12= 9.85D-15 1.04D-09 XBig12= 5.95D-04 6.47D-03. 71 vectors produced by pass 4 Test12= 9.85D-15 1.04D-09 XBig12= 3.80D-07 1.27D-04. 7 vectors produced by pass 5 Test12= 9.85D-15 1.04D-09 XBig12= 3.84D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.04D-09 XBig12= 5.43D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.227 -17.398 143.262 -0.335 -0.106 100.325 267.145 -50.516 256.963 -4.768 -7.964 182.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2043.800S 2018-02-16T16:05:27.000+01:00 -88.04918 -18.82911 -18.82779 -18.80812 -18.79565 -18.79465 -18.79033 -10.04797 -10.02615 -10.02298 -9.99903 -9.99486 -9.99231 -9.98910 -9.98698 -9.90251 -9.90066 -7.65135 -5.67513 -5.66814 -5.66132 -1.05205 -1.02157 -0.97931 -0.96070 -0.95389 -0.92453 -0.77146 -0.75518 -0.72029 -0.68603 -0.66094 -0.64579 -0.62108 -0.58661 -0.56365 -0.54733 -0.53935 -0.51735 -0.49743 -0.48185 -0.46784 -0.45784 -0.44540 -0.43963 -0.43019 -0.42032 -0.40798 -0.39033 -0.38223 -0.37384 -0.36569 -0.36197 -0.35851 -0.34954 -0.34183 -0.33892 -0.33471 -0.33045 -0.31845 -0.30538 -0.29428 -0.27360 -0.26857 -0.25798 -0.24356 -0.23435 -0.21653 -0.19030 -0.06543 -0.02024 -0.00018 0.01995 0.03297 0.04554 0.06203 0.06315 0.07226 0.07547 0.07891 0.08864 0.09330 0.10301 0.10576 0.11131 0.11824 0.12445 0.13002 0.13492 0.13880 0.15903 0.16520 0.17059 0.17630 0.17936 0.18192 0.18931 0.20137 0.20298 0.22484 0.23088 0.23315 0.24086 0.25289 0.25501 0.26640 0.27640 0.28960 0.30839 0.31294 0.31859 0.32282 0.32793 0.33891 0.34382 0.34827 0.35665 0.36332 0.37117 0.37213 0.38793 0.39219 0.39255 0.40530 0.40743 0.41376 0.43189 0.46133 0.47316 0.48777 0.51576 0.54302 0.55060 0.56065 0.59858 0.60081 0.63121 0.63629 0.67072 0.72515 0.74434 0.76664 0.77994 0.79222 0.80164 0.80387 0.82507 0.83482 0.85708 0.86530 0.88388 0.89273 0.91684 0.92214 0.95228 0.95496 0.97051 0.99322 0.99501 1.01670 1.02205 1.03906 1.04676 1.06037 1.07934 1.08778 1.10358 1.11644 1.13893 1.15658 1.18527 1.21259 1.22348 1.23657 1.26225 1.28230 1.32121 1.32567 1.42361 1.64928 1.69314 1.70040 1.76048 1.80362 1.85694 5.12823 5.14142 5.19421 7.38843 22.34715 22.38051 22.43361 22.49199 22.52925 22.54412 22.58750 22.61547 22.61975 22.63480 41.46626 41.48480 41.48916 41.51367 41.55357 41.56792 191.62517 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 S O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.078631 -0.227984 -0.297467 -0.241685 -0.455382 -0.184159 -0.182547 -0.177082 -0.167714 -0.075240 -0.097906 -0.095011 0.361856 -0.320202 -0.676571 -0.684551 -0.112928 0.251161 0.262432 0.259981 0.258422 0.291430 0.227156 0.262743 0.250565 0.226695 0.221972 0.234476 0.221151 0.230119 0.357638 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 S O O O O O O C C C C C C C C C C 0.078631 -0.227984 -0.297467 -0.241685 -0.097743 -0.184159 -0.182547 0.074079 0.094718 0.184741 0.160516 0.196419 0.361856 0.169697 0.022662 0.001195 -0.112928 0.00000 -2.64879568e+00 2.12136645e+00 -9.86976271e-01 1.79227072e+02 -1.73979832e+01 1.43262409e+02 -3.34643220e-01 -1.05751053e-01 1.00324825e+02 -6.5906 0.0010 0.0018 0.0019 5.6344 17.0269 25.9097 41.6017 53.0366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8096 41.5168 53.0218 62.8460 78.8655 88.5098 144.7543 165.2538 166.2508 209.2481 220.9936 237.3800 291.6500 293.3931 311.2683 332.8478 351.3005 379.5467 415.8069 432.0557 494.7032 510.1002 535.4714 569.2602 604.0818 634.2793 695.3744 723.3885 736.1767 754.5750 798.8004 817.2548 835.4736 853.3679 877.0573 884.8322 918.5679 923.1268 938.8440 944.2117 960.6334 983.2865 1000.1257 1004.4328 1029.9357 1040.3693 1050.6711 1072.1232 1135.4356 1137.9516 1161.9278 1174.8114 1208.5242 1219.6964 1236.2070 1242.9451 1253.1186 1264.4639 1275.9778 1280.2647 1291.2164 1299.5927 1325.0194 1330.5942 1366.7302 1374.0035 1381.7685 1394.1066 1446.9806 1454.0980 1466.3056 1476.7473 1477.8149 3001.9789 3005.3391 3005.9883 3019.2429 3026.5687 3035.9584 3091.6205 3101.3114 3109.8381 3110.4237 3112.7886 3117.2738 3143.1678 3573.5113 6.3736 5.3456 4.3448 5.1603 5.8301 7.5590 3.3172 1.0478 4.5192 4.7183 1.2015 4.6677 1.8829 3.4553 1.7428 4.2440 3.0911 5.8809 3.3660 4.3383 4.8644 5.3585 7.3547 12.0234 5.7046 5.1833 4.9396 7.1604 4.1266 6.0634 11.6617 5.1391 4.2533 3.6481 3.0769 4.0123 7.3038 1.5096 2.9214 2.2314 3.9946 1.3130 6.0023 6.5491 3.9747 3.2995 2.0932 2.8087 1.7310 1.9035 1.2049 1.2793 2.1152 2.0653 4.3390 2.5873 1.4747 1.3939 1.4468 1.3019 1.4455 1.3980 1.1769 1.2432 1.5014 1.6344 1.2874 1.2181 1.0496 1.0491 1.0558 1.0558 1.0882 1.0357 1.0746 1.0438 1.0866 1.0860 1.0671 1.0875 1.1000 1.0994 1.0902 1.1005 1.1005 1.1030 1.0666 0.0025 0.0054 0.0072 0.0120 0.0214 0.0349 0.0410 0.0169 0.0736 0.1217 0.0346 0.1550 0.0944 0.1752 0.0995 0.2770 0.2248 0.4991 0.3429 0.4771 0.7014 0.8215 1.2425 2.2956 1.2265 1.2286 1.4073 2.2077 1.3177 2.0341 4.3842 2.0223 1.7492 1.5653 1.3945 1.8508 3.6310 0.7580 1.5171 1.1721 2.1719 0.7480 3.5374 3.8929 2.4841 2.1041 1.3614 1.9022 1.3148 1.4523 0.9584 1.0403 1.8202 1.8103 3.9068 2.3550 1.3644 1.3131 1.3878 1.2573 1.4199 1.3912 1.2174 1.2968 1.6523 1.8180 1.4482 1.3948 1.2948 1.3070 1.3375 1.3565 1.4002 5.4991 5.7185 5.5571 5.8358 5.8612 5.7949 6.1242 6.2337 6.2642 6.2141 6.2827 6.3008 6.4204 8.0246 1.3473 0.5025 1.3864 2.1127 3.4297 0.6709 5.3370 0.0151 1.1673 1.7969 0.2810 0.1671 31.7495 30.8814 86.7677 7.5177 13.3188 3.8277 5.2052 4.5996 21.6719 4.7708 5.0847 2.0809 14.1254 4.9674 4.8461 12.2074 41.7501 26.8663 17.7614 28.9849 16.8724 8.2392 17.6573 144.9011 180.2327 2.2954 151.5879 13.9201 39.5125 0.3227 308.0547 30.3319 84.8095 22.8020 20.6096 28.6488 39.2532 53.2340 11.7963 22.5370 46.3734 47.9402 564.9953 21.6295 3.0269 27.4387 46.9975 4.5518 2.5082 2.3712 9.3432 5.4626 3.3510 10.6846 39.1502 25.2772 0.8761 4.4958 6.8122 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