Gaussian 09 GINC-KIMIK2123 CBGUSER 000066272 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 311.20716099999987 0 1 AuxInfo=1/0/N:19,17,18,16,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38SS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20494.inp" -scrdir="/scratch/" chk=000066272.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066272 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 32 32 31 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 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 5 6 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 5 7 12 14 15 13 16 35 12 13 11 12 20 13 21 22 17 23 24 18 25 26 19 27 28 32 33 34 29 30 31 36 37 38 2.1157 1.8262 1.9561 1.6326 1.6328 1.3681 1.4312 1.4178 1.3664 1.431 0.9795 1.224 1.2233 1.5308 1.5175 1.0948 1.5145 1.0975 1.0975 1.5137 1.0956 1.0956 1.5138 1.0937 1.0934 1.5138 1.0958 1.0957 1.095 1.095 1.0936 1.0935 1.095 1.0951 1.095 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 5 12 3 13 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 6 6 9 4 4 4 17 17 23 5 5 5 18 18 25 6 6 6 19 19 27 14 14 14 32 32 33 15 15 15 29 29 30 16 16 16 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 5 7 5 7 7 14 15 16 35 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 32 33 34 33 34 34 29 30 31 30 31 31 36 37 38 37 38 38 104.8425 118.2296 107.9181 105.7597 113.5866 110.6672 98.6463 115.5682 120.1122 115.5067 119.2825 111.3811 109.4678 106.8564 109.8717 110.8366 108.3339 113.4199 110.1364 110.4185 106.0938 109.6421 106.8435 125.3927 108.9279 125.6589 125.8314 108.9202 125.2363 109.008 109.4542 109.4349 109.7559 109.7536 109.4195 109.0149 109.7538 109.6408 109.5686 110.1437 108.7083 109.0099 109.4681 109.4634 109.7417 109.7481 109.3954 110.5957 110.6063 110.9561 106.8714 108.8503 108.8473 110.9451 110.637 110.5422 108.8674 108.8246 106.9129 110.6034 110.6037 110.9589 106.8672 108.8435 108.85 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 7 1 2 5 14 14 12 12 12 3 3 3 16 16 13 13 13 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 3 3 3 10 10 10 5 5 5 7 7 7 12 12 14 14 14 15 15 15 13 13 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 5 7 11 12 20 15 15 15 35 35 35 8 10 17 23 24 18 25 26 9 11 19 27 28 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 6 9 6 9 6 9 32 33 34 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 38 -175.409 -44.8004 59.9981 158.2975 -79.9959 37.1147 -70.2545 62.8716 179.9966 -39.6375 -168.8161 71.8478 0.0076 178.4334 -179.9999 -59.9448 59.9594 -179.9997 -59.9883 59.3536 -0.0096 178.777 -179.9962 -59.949 59.9515 -78.5711 162.705 44.9422 159.9571 41.2331 -76.5296 40.2586 -78.4654 163.7718 146.9313 -34.6481 -90.4585 87.9621 30.7546 -150.8248 154.9198 -26.2846 -84.0533 94.7422 30.9826 -150.2219 -59.0934 59.1052 -179.9924 -178.9621 -60.7635 60.1388 60.7504 178.949 -60.1487 179.9152 58.9743 -59.2614 59.7895 -61.1514 -179.3871 -59.7471 179.312 61.0763 -59.0956 59.1011 -179.993 -178.9738 -60.7772 60.1287 60.7808 178.9774 -60.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 228 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= 13530 NPrTT= 65433 LenC2= 11379 LenP2D= 33442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00470 0.00507 0.00580 0.00583 0.00588 0.00939 0.01283 0.01288 0.01564 0.01943 0.02145 0.02148 0.02862 0.03510 0.03738 0.04272 0.04790 0.05260 0.05404 0.05492 0.05506 0.05529 0.05571 0.05645 0.05653 0.05690 0.05733 0.05826 0.05856 0.05881 0.06010 0.08378 0.09028 0.09735 0.11087 0.11215 0.11385 0.12006 0.12862 0.12990 0.13487 0.13564 0.13596 0.14724 0.15857 0.15976 0.15995 0.16000 0.16000 0.16001 0.16015 0.16045 0.16187 0.16387 0.17386 0.20065 0.20183 0.21196 0.21898 0.21941 0.22253 0.22758 0.24098 0.24766 0.24960 0.25122 0.25265 0.25740 0.28767 0.29529 0.29625 0.30968 0.31024 0.31215 0.31358 0.32674 0.33803 0.33944 0.33971 0.34153 0.34160 0.34170 0.34181 0.34213 0.34234 0.34237 0.34242 0.34245 0.34361 0.34403 0.34406 0.34461 0.34738 0.35279 0.37314 0.39973 0.40695 0.41031 0.43296 0.43730 0.48037 0.49990 0.52217 0.54090 0.91037 0.94197 1.29894 RFO step: Lambda=-3.68254657D-07. 1 2 3 0.00158696 0.00000111 0.00000000 0.00000085 0.00000020 0.00000020 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 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 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 4.48029 3.63353 3.87648 3.29187 3.18674 2.59088 2.85058 2.82857 2.62059 2.83593 1.94874 2.39363 2.36987 2.90366 2.87088 2.09455 2.87707 2.09335 2.08144 2.87769 2.08623 2.08619 2.88093 2.09002 2.08921 2.88026 2.08806 2.08742 2.08471 2.08434 2.08810 2.09015 2.08466 2.08267 2.08461 2.08492 2.08842 1.71100 1.98570 1.74963 1.81901 2.06977 2.05511 1.73939 2.03793 2.06797 2.03003 1.99945 1.90164 1.89578 1.82229 2.01328 1.92544 1.89556 1.93896 1.90502 1.95883 1.88242 1.91914 1.85602 2.12456 1.99039 2.16822 2.15850 1.93273 2.19144 1.86136 1.87551 1.87979 1.97361 1.97423 1.89437 1.85077 1.88874 1.90017 1.96498 1.94069 1.91575 1.86274 1.88712 1.88350 1.96908 1.96727 1.89067 1.94064 1.93932 1.90891 1.89542 1.88890 1.88925 1.90879 1.93516 1.92508 1.89469 1.88815 1.91108 1.93600 1.93811 1.91423 1.89294 1.89060 1.89073 -2.90924 -0.68115 1.11322 2.60291 -1.47412 0.54584 -1.53806 0.63319 2.88635 -0.50010 -2.71843 1.30203 -0.02049 3.12679 3.13200 -1.03007 1.00781 -3.10349 -0.99130 1.09012 0.00058 3.10899 3.13807 -1.02222 1.01932 -1.29678 2.91287 0.85988 2.84953 0.77600 -1.27698 0.69402 -1.37952 2.85068 -2.07689 1.07055 0.06310 -3.07264 2.23431 -0.90143 2.63425 -0.54128 -1.56186 1.54580 0.45507 -2.72046 -1.06466 1.04880 3.13347 -3.12226 -1.00881 1.07586 0.99855 3.11200 -1.08652 3.10212 1.01336 -1.10655 1.03988 -1.04888 3.11440 -1.11819 3.07624 0.95633 -1.04900 1.05733 -3.13668 -3.11914 -1.01281 1.07636 1.01568 3.12201 -1.07200 0.00002 0.00017 -0.00001 -0.00010 -0.00001 -0.00015 0.00002 0.00007 -0.00003 0.00001 0.00010 0.00018 -0.00009 0.00004 -0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00010 0.00005 0.00004 -0.00006 -0.00005 -0.00004 0.00007 0.00007 0.00000 -0.00001 0.00003 -0.00006 0.00001 0.00001 0.00005 0.00003 -0.00004 0.00009 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00008 0.00004 0.00006 0.00002 -0.00004 0.00002 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00027 -0.00010 -0.00007 0.00015 -0.00016 -0.00008 0.00009 -0.00011 0.00001 -0.00001 0.00010 0.00001 -0.00014 -0.00014 -0.00009 0.00006 0.00003 0.00006 0.00000 0.00001 -0.00004 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0.00025 0.00073 0.00046 0.00033 0.00005 0.00051 0.00023 0.00010 -0.00018 -0.00003 -0.00001 0.00000 0.00011 0.00013 0.00014 0.00010 0.00012 0.00013 -0.00020 -0.00013 -0.00024 -0.00023 -0.00015 -0.00026 -0.00030 -0.00023 -0.00034 -0.00002 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 -0.00007 -0.00007 -0.00006 0.00045 0.00035 -0.00009 -0.00005 -0.00003 -0.00020 -0.00002 0.00012 -0.00006 -0.00001 0.00006 0.00010 -0.00003 0.00008 0.00002 -0.00001 -0.00012 0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00005 0.00000 0.00000 0.00002 0.00012 0.00038 0.00004 -0.00024 -0.00006 -0.00031 0.00019 0.00009 0.00000 -0.00004 0.00005 -0.00019 -0.00026 0.00008 0.00018 0.00017 0.00000 0.00020 0.00003 -0.00026 -0.00011 0.00003 0.00010 -0.00010 0.00009 0.00002 0.00006 -0.00005 -0.00001 0.00008 0.00009 -0.00008 -0.00001 -0.00004 -0.00004 0.00009 -0.00014 -0.00005 -0.00007 0.00013 0.00004 0.00001 0.00001 -0.00002 0.00006 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-0.00030 0.00017 -0.00004 -0.00016 -0.00036 0.00002 0.00002 0.00005 0.00000 0.00000 0.00003 0.00008 0.00008 0.00011 -0.00076 -0.00063 -0.00078 -0.00063 -0.00050 -0.00065 -0.00081 -0.00068 -0.00082 0.00001 0.00006 0.00005 -0.00008 -0.00003 -0.00004 -0.00007 -0.00002 -0.00004 4.48096 3.63415 3.87628 3.29176 3.18686 2.59052 2.85049 2.82878 2.62042 2.83594 1.94880 2.39383 2.36984 2.90360 2.87076 2.09445 2.87702 2.09343 2.08148 2.87768 2.08626 2.08617 2.88091 2.09001 2.08918 2.88023 2.08805 2.08743 2.08470 2.08433 2.08811 2.09018 2.08466 2.08263 2.08461 2.08492 2.08843 1.71091 1.98641 1.74971 1.81857 2.06946 2.05455 1.73992 2.03815 2.06779 2.03002 1.99929 1.90130 1.89578 1.82207 2.01349 1.92578 1.89550 1.93923 1.90517 1.95866 1.88229 1.91927 1.85575 2.12459 1.99056 2.16802 2.15853 1.93279 2.19134 1.86142 1.87550 1.87980 1.97359 1.97423 1.89432 1.85083 1.88861 1.90006 1.96497 1.94080 1.91583 1.86277 1.88714 1.88344 1.96915 1.96721 1.89066 1.94062 1.93930 1.90892 1.89545 1.88888 1.88927 1.90870 1.93511 1.92516 1.89466 1.88815 1.91118 1.93601 1.93816 1.91419 1.89294 1.89058 1.89071 -2.90803 -0.67985 1.11501 2.60301 -1.47397 0.54582 -1.53796 0.63409 2.88677 -0.50364 -2.72213 1.29864 -0.02054 3.12691 3.13162 -1.03044 1.00738 -3.10373 -0.99159 1.08979 0.00054 3.10875 3.13923 -1.02094 1.02056 -1.29665 2.91291 0.86026 2.84978 0.77615 -1.27649 0.69389 -1.37974 2.85080 -2.07627 1.07134 0.06344 -3.07214 2.23521 -0.90036 2.63416 -0.54157 -1.56169 1.54576 0.45491 -2.72082 -1.06464 1.04882 3.13351 -3.12226 -1.00880 1.07589 0.99862 3.11208 -1.08641 3.10136 1.01273 -1.10733 1.03925 -1.04938 3.11375 -1.11900 3.07556 0.95550 -1.04899 1.05739 -3.13664 -3.11922 -1.01284 1.07632 1.01560 3.12198 -1.07204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.007200 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.117940e-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 1 1 2 3 3 4 4 5 6 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 5 7 12 14 15 13 16 35 12 13 11 12 20 13 21 22 17 23 24 18 25 26 19 27 28 32 33 34 29 30 31 36 37 38 2.3709 1.9228 2.0513 1.742 1.6864 1.371 1.5085 1.4968 1.3868 1.5007 1.0312 1.2667 1.2541 1.5365 1.5192 1.1084 1.5225 1.1078 1.1015 1.5228 1.104 1.104 1.5245 1.106 1.1056 1.5242 1.105 1.1046 1.1032 1.103 1.105 1.1061 1.1032 1.1021 1.1031 1.1033 1.1051 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-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 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 3 1 1 1 2 2 5 12 3 13 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 6 6 9 4 4 4 17 17 23 5 5 5 18 18 25 6 6 6 19 19 27 14 14 14 32 32 33 15 15 15 29 29 30 16 16 16 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 5 7 5 7 7 14 15 16 35 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 17 23 24 23 24 24 18 25 26 25 26 26 19 27 28 27 28 28 32 33 34 33 34 34 29 30 31 30 31 31 36 37 38 37 38 38 98.033 113.772 100.2462 104.2216 118.589 117.7489 99.6594 116.765 118.4861 116.312 114.5601 108.9561 108.6201 104.4093 115.3522 110.3194 108.6074 111.0942 109.1497 112.2326 107.8546 109.9589 106.3422 121.7285 114.0409 124.2297 123.6727 110.737 125.5601 106.6478 107.4588 107.7041 113.0794 113.115 108.5396 106.0413 108.2168 108.872 112.5853 111.1934 109.7645 106.7271 108.1239 107.9164 112.8197 112.716 108.3276 111.1902 111.1146 109.3726 108.5998 108.2261 108.2458 109.3658 110.8767 110.2992 108.5579 108.1832 109.4966 110.9244 111.0456 109.677 108.4575 108.3232 108.3306 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 10 10 10 3 3 3 1 2 7 1 2 5 14 14 12 12 12 3 3 3 16 16 13 13 13 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 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 3 3 3 10 10 10 5 5 5 7 7 7 12 12 14 14 14 15 15 15 13 13 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 5 7 11 12 20 15 15 15 35 35 35 8 10 17 23 24 18 25 26 9 11 19 27 28 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 6 9 6 9 6 9 32 33 34 32 33 34 32 33 34 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 -166.6874 -39.0269 63.7828 149.136 -84.4606 31.2743 -88.1243 36.2793 165.376 -28.6539 -155.7544 74.6007 -1.1742 179.1518 179.4502 -59.0187 57.7431 -177.8167 -56.7971 62.4595 0.033 178.1322 179.7979 -58.569 58.4026 -74.3003 166.895 49.2677 163.2663 44.4615 -73.1658 39.7641 -79.0406 163.3321 -118.9972 61.3382 3.6156 -176.049 128.0164 -51.6482 150.9317 -31.0128 -89.4879 88.5677 26.0736 -155.8709 -61.0003 60.0917 179.5343 -178.8924 -57.8004 61.6423 57.2125 178.3044 -62.2529 177.7383 58.0613 -63.4007 59.5808 -60.0962 178.4418 -64.0677 176.2554 54.7934 -60.1033 60.5805 -179.7186 -178.7138 -58.03 61.6709 58.194 178.8778 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.20716099999987 AuxInfo=1/0/N:19,17,18,16,14,15,11,10,13,12,9,8,7,6,4,5,3,2,1/CRV:9.3,10.3,11.1,12.1,17.4,18.1/rA:38SS1P4OOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.495386 0.000000 2.115721 1.956099 0.000000 3.870226 6.315631 4.398842 0.000000 3.044145 3.007849 1.632553 4.364904 0.000000 4.316655 7.433707 6.073746 5.390940 6.029823 0.000000 3.003170 2.957545 1.632842 3.809481 2.476469 6.957386 0.000000 3.033169 5.620076 4.026764 2.304230 4.816084 5.508457 3.461102 0.000000 3.711113 6.262740 4.777260 4.544499 4.215085 2.306614 5.708215 5.295001 0.000000 1.826216 4.946024 3.129033 2.349791 3.340638 3.676559 3.460391 2.442645 2.908004 0.000000 2.777901 6.167888 4.493836 3.152103 4.625793 2.345798 4.975981 3.244968 2.434774 1.530792 0.000000 2.735907 5.497927 3.670496 1.368110 4.073916 4.838921 3.294602 1.223959 4.287905 1.517525 2.495088 0.000000 3.423225 6.480687 4.960611 4.296661 4.769082 1.366375 5.785355 4.690034 1.223310 2.545601 1.514521 3.835337 0.000000 5.030373 7.223640 5.402885 1.431202 5.481208 6.638014 4.446387 2.710597 5.948372 3.684185 4.400978 2.368583 5.639082 0.000000 3.585689 3.533856 2.645343 5.304167 1.417794 5.739487 3.843750 5.844516 3.771945 3.929756 4.880372 5.009212 4.573158 6.555698 0.000000 5.367879 8.145123 6.939440 6.602884 6.706497 1.431013 7.990437 6.880213 2.715316 4.871782 3.679631 6.143033 2.366167 7.892878 6.126670 0.000000 6.225670 8.239185 6.390318 2.398112 6.129159 7.399332 5.427280 4.200225 6.495051 4.730201 5.343718 3.664364 6.364797 1.513728 7.117879 8.528619 0.000000 4.871132 4.881640 3.941873 5.704738 2.387537 6.331162 4.806613 6.745085 4.100497 4.762529 5.597457 5.754043 5.131172 6.901980 1.513811 6.553725 7.148981 0.000000 6.452251 9.295490 8.188976 7.753397 8.110321 2.398079 9.234431 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6.005745 6.008080 5.515081 8.175660 2.177098 6.905032 9.364016 1.103155 8.422941 4.137781 6.329181 6.992314 8.527072 7.835540 2.557845 3.100857 6.599296 6.454081 1.793593 0.000000 4.912667 5.660848 4.353846 6.113577 2.681585 5.079086 5.130395 5.481957 2.754855 4.149174 4.572601 5.166583 3.905869 7.319456 2.169006 5.262068 8.326792 1.102103 6.784940 3.106607 4.832610 5.595808 7.809437 7.117462 3.107738 2.494509 4.889315 4.965754 1.788514 1.800868 0.000000 6.425007 9.706603 7.787784 2.691721 7.735818 6.574157 7.233305 4.634301 6.843982 4.946688 4.716425 3.989160 6.060190 2.179549 8.750779 7.967212 1.103180 8.906038 8.580799 5.566231 3.938200 4.702039 3.117910 2.550226 9.717817 8.575814 8.039434 8.607486 9.793220 9.210298 8.063642 0.000000 5.953265 9.331781 7.602618 2.682872 7.923456 6.526829 7.119993 4.647735 7.131988 4.932948 4.720967 3.987123 6.172736 2.178454 8.963122 8.001219 1.102986 9.404486 8.461335 5.815709 4.280605 4.330161 2.552000 3.117250 9.846282 8.673082 8.313232 8.568245 10.290157 9.799254 8.673373 1.791590 0.000000 6.994109 10.043076 8.229267 3.402594 8.474060 7.929830 7.410897 4.856219 8.161893 5.827575 5.908906 4.574095 7.374324 2.157832 9.660285 9.387950 1.104975 9.975692 9.984789 6.524029 5.343962 5.761436 2.550415 2.554819 10.528170 9.557971 9.572204 9.935687 10.940230 10.188999 9.248260 1.788993 1.789058 0.000000 3.107169 4.087298 2.313623 3.799374 2.961134 6.625885 1.031230 1.596237 5.366518 3.025028 4.551312 2.532298 5.404594 4.300922 4.434805 7.734264 5.795356 5.224879 8.965058 2.950786 4.973697 5.028469 4.078226 4.163065 4.889009 4.783572 7.982179 7.543632 6.278860 5.215748 5.163360 6.226861 6.167260 6.399327 0.000000 6.067986 8.663944 7.923847 7.373943 7.755434 2.678394 9.133537 8.500150 4.667977 6.117438 4.897208 7.366872 3.992806 8.771938 7.316279 2.177365 8.885923 7.776589 1.103126 6.498852 5.414591 4.539520 9.143215 9.453895 7.998286 6.254783 3.115143 2.547710 7.772618 8.846566 7.287075 8.692830 8.343975 9.958924 8.914607 0.000000 6.786211 9.653753 8.605755 7.265082 8.165534 2.684272 9.649311 8.664850 4.674199 6.312395 4.888370 7.454503 3.999930 8.611253 7.780034 2.179016 8.539150 7.931163 1.103293 6.618867 5.042373 4.697063 9.176733 9.211344 8.614951 6.818594 2.550373 3.115217 7.940186 8.956436 7.238680 8.135532 8.086324 9.601025 9.293002 1.790195 0.000000 7.182421 9.476649 8.736159 8.414203 8.242877 3.400021 10.007915 9.468649 4.896062 7.014694 5.794750 8.348430 4.581990 9.849686 7.558079 2.163049 9.972877 7.722484 1.105142 7.152426 6.160603 5.723140 10.346211 10.400074 8.239842 6.539975 2.553256 2.549960 7.505937 8.803850 7.212366 9.623694 9.555445 11.061003 9.827193 1.790181 1.790400 0.000000 0.2407147 0.2134788 0.1347825 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= 242 242 242 242 242 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 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 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= 13530 NPrTT= 65433 LenC2= 11290 LenP2D= 33171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.44D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1979.27769362078 -1979.11023658936 0.167457031417 -1979.70980248678 -0.599565897419 -1979.66793234078 0.041870146004 -1979.83732796252 -0.169395621743 -1979.87904564882 -0.041717686302 -1979.88074651368 -0.001700864865 -1979.88109517289 -0.000348659205 -1979.88115897427 -0.000063801377 -1979.88136276749 -0.000203793228 -1979.88136136802 0.000001399476 -1979.88136351689 -0.000002148877 -1979.88136350536 0.000000011530 -1979.88136359437 -0.000000089003 -1979.88136360384 -0.000000009470 -1979.88136360459 -0.000000000754 -1979.88136360458 0.000000000009 -1979.88136360450 0.000000000079 -1979.88136360 18 1.974639241429e+03 -8.758887575362e+03 2.762905913981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07064025e+00 2.02197633e+00 1.69741086e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 15 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 1 1 1 1 1 0.044156535 -0.002997039 -0.041145966 -0.005837138 -0.036213920 -0.027214901 -0.012235848 -0.018277025 -0.018487072 0.011092330 -0.013260999 0.015429946 -0.009285601 0.022499223 0.044432965 -0.006611669 0.013371298 -0.013852253 -0.038473321 0.027734616 0.001764471 -0.016950689 0.014962574 -0.030883560 -0.003470071 -0.027220546 0.031677891 -0.006001278 0.009532729 0.018612512 0.000464323 -0.001704970 -0.006713449 0.021286582 -0.015437544 0.013971553 -0.014459522 0.021316744 -0.027367395 -0.020633356 0.027509537 0.004403564 0.022828242 -0.021407178 0.016225040 0.029400009 -0.013878732 0.009844130 0.004756472 -0.005032890 0.006561186 -0.005620251 0.005944958 0.003541723 -0.001687953 0.006294496 -0.006926933 0.003245446 0.000618948 0.007865410 -0.002705395 0.006526125 0.002709273 0.001980667 0.001694272 -0.003157154 0.000597614 0.002798370 -0.007573747 -0.004453716 -0.000967475 -0.006887013 -0.001509753 -0.008315163 -0.005476227 0.009937589 0.002244654 -0.003411351 -0.001996398 -0.001625007 0.007613500 -0.003405225 -0.006369031 0.003066827 0.005126627 -0.003982638 0.001257249 -0.004930965 -0.003750062 0.001669723 0.003273385 0.005191970 0.002267535 -0.004057701 -0.003466301 0.003655191 0.004680606 0.003839742 0.002384659 -0.003990155 0.004531106 -0.001127953 -0.002068280 0.007907021 0.002437156 0.000651119 -0.002907192 -0.005751217 0.002584480 0.005762850 0.001644563 0.004322261 -0.003467521 0.002940121 0.044432965 0.014297998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1979.94510719627 -1979.94511763896 -0.000010442688 -1979.94511636130 0.000001277661 -1979.94511788037 -0.000001519074 -1979.94511789924 -0.000000018865 -1979.94511791105 -0.000000011817 -1979.94511791207 -0.000000001013 -1979.94511791207 -0.000000000003 -1979.94511791212 -0.000000000052 -1979.94511791 9 1.972811401604e+03 -8.679203478617e+03 2.724936913628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 4160749568 MDV= 3652417522 LenX= 3652417522 LenY= 3652353577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101730 -88.060546 -76.491559 -18.844273 -18.821086 -18.800954 -18.793771 -18.776853 -18.776444 -10.069877 -10.046251 -9.983341 -9.975174 -9.969098 -9.948908 -9.941535 -9.916404 -9.905698 -9.884078 -7.701494 -7.661161 -6.461815 -5.724713 -5.720875 -5.710594 -5.687976 -5.673819 -5.673127 -4.678221 -4.678098 -4.677305 -1.049055 -1.023479 -0.969223 -0.953440 -0.945632 -0.918823 -0.779294 -0.730384 -0.719273 -0.699131 -0.675060 -0.665172 -0.633860 -0.596400 -0.578720 -0.567470 -0.540407 -0.523658 -0.520178 -0.487736 -0.481369 -0.468159 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S S P 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 H H H H H -0.000162 -0.217144 0.662398 -0.245869 -0.481859 -0.256375 -0.637589 -0.319184 -0.250902 -0.611913 -0.509962 0.433069 0.282378 -0.223368 -0.220098 -0.228332 -0.667651 -0.661332 -0.669953 0.378543 0.264398 0.276101 0.242955 0.239470 0.235109 0.236690 0.229441 0.234220 0.206157 0.229034 0.247965 0.231573 0.235885 0.221762 0.434446 0.234929 0.230054 0.215113 0.00000 2.09992430e+00 2.41863748e+00 1.50134050e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3375 6.1476 3.8160 8.9913 -135.0804 -122.5328 -143.9655 -21.8447 -7.1374 -4.5424 -1.2208 11.3268 -10.1059 -21.8447 -7.1374 -4.5424 276.6134 227.7929 86.2359 25.1453 92.3900 47.9163 55.8062 73.0215 64.1157 14.1171 -4593.5780 -4564.6077 -1387.7222 -384.2777 -391.7775 -431.8502 -433.0852 -390.5674 -405.6880 -1619.9375 -1064.6570 -1088.4351 -152.0654 -197.1189 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-0.000007384 -0.000005004 -0.000012971 -0.000001547 -0.000001603 -0.000010831 0.000003122 -0.000008741 -0.000000724 -0.000035230 0.000017660 0.000006925 -0.000003063 -0.000005446 0.000002604 0.000005191 -0.000000925 -0.000000780 0.000002142 -0.000016500 0.000004390 -0.000006666 0.000003386 -0.000000411 -0.000003710 -0.000016681 0.000000679 -0.000011277 -0.000002564 -0.000010728 -0.000007331 -0.000006196 -0.000006877 -0.000006375 0.000004833 -0.000011151 -0.000000470 0.000075341 0.000081805 0.000001955 -0.000001639 0.000008478 0.000002014 -0.000000337 0.000004695 0.000005701 -0.000001990 0.000010193 311.20716099999987 AuxInfo=1/0/N:19,17,16,14,11,10,13,12,9,8,6,4,1;18,15,7,5,3,2/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000066272 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H19O6PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.20716099999987 0 1 AuxInfo=1/0/N:19,17,16,14,11,10,13,12,9,8,6,4,1;18,15,7,5,3,2/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25143.inp" -scrdir="/scratch/" chk=000066272-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 000066272 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 32 32 31 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 1 1 1 1 1 31.9720718 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000085 0.100166 0.027616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2001.5100347610 252 568 252 87 87 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 0 311.20716099999987 AuxInfo=1/0/N:19,17,16,14,11,10,13,12,9,8,6,4,1;18,15,7,5,3,2/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708090 0.000000 2.370870 2.051342 0.000000 3.787484 7.023211 5.135585 0.000000 3.181952 3.265339 1.741985 5.269039 0.000000 4.214695 7.204409 5.975774 5.050873 5.580342 0.000000 3.229436 3.205160 1.686351 4.740680 2.619942 6.968439 0.000000 3.268645 5.427087 3.522819 2.304497 3.871132 6.105499 2.615099 0.000000 3.678169 5.931236 4.554897 4.922253 3.636238 2.329009 5.571403 5.192687 0.000000 1.922781 5.110950 3.254565 2.425857 3.192444 3.684321 3.587926 2.465212 2.907913 0.000000 2.824453 6.266768 4.589151 2.740329 4.359705 2.395032 5.113420 3.778396 2.472125 1.536548 0.000000 2.805427 5.737012 3.799268 1.371033 3.969031 4.956313 3.425342 1.266653 4.323454 1.519201 2.582243 0.000000 3.356472 6.289142 4.850138 4.228151 4.306989 1.386756 5.754308 4.956893 1.254078 2.522461 1.522480 3.888160 0.000000 4.997405 7.940356 6.084963 1.508464 6.336656 6.519446 5.313533 2.729916 6.387589 3.821084 4.244103 2.453142 5.729195 0.000000 3.905596 3.601530 2.786066 6.346615 1.496813 5.411978 4.028431 5.256993 3.343354 4.051916 4.841608 5.143238 4.295111 7.558212 0.000000 5.281805 7.750400 6.763993 6.496062 6.192788 1.500712 7.948736 7.387297 2.763782 4.929051 3.791994 6.301880 2.453605 7.974365 5.659303 0.000000 6.078825 9.288013 7.449214 2.431172 7.636086 6.825451 6.799385 4.215549 7.099492 4.843595 4.822374 3.709932 6.281664 1.522810 8.749681 8.284014 0.000000 5.058417 5.049170 4.065808 6.780552 2.413659 5.747199 4.973597 5.846367 3.450055 4.674592 5.281808 5.692338 4.608174 7.960483 1.524522 5.846856 9.074529 0.000000 6.317602 8.905130 8.028523 7.371742 7.620919 2.427321 9.211817 8.517318 4.250436 6.087441 4.804763 7.366720 3.718627 8.792586 7.109470 1.524169 8.898159 7.357578 0.000000 2.446688 4.881757 2.959082 3.194224 2.354680 3.980624 3.372131 2.742110 2.510821 1.108386 2.184561 2.147341 2.631749 4.484473 3.195058 4.999054 5.577824 3.641508 6.329073 0.000000 3.805544 7.183351 5.376257 2.488144 4.964630 2.882115 5.667969 3.943431 2.968896 2.169059 1.107754 2.726501 2.139920 3.882463 5.503679 4.227120 4.258208 5.690893 5.174517 2.642404 0.000000 2.927864 6.580232 5.064426 2.867875 5.149534 2.459946 5.594465 4.191379 3.308427 2.203384 1.101453 2.982172 2.162400 4.282865 5.637510 3.947820 4.678568 6.237292 4.660523 3.101206 1.768318 0.000000 4.890886 7.624012 5.918170 2.119791 6.461237 7.012559 5.038651 2.680113 6.897357 4.116646 4.734251 2.705129 6.232864 1.103987 7.754913 8.482607 2.203586 8.332067 9.279312 4.851230 4.598756 4.642515 0.000000 5.447766 8.072527 6.147715 2.122975 6.222135 7.047391 5.192846 2.651141 6.589504 4.124183 4.720479 2.699964 6.111904 1.103962 7.500258 8.441108 2.204002 7.756728 9.379309 4.540173 4.272621 4.982738 1.792360 0.000000 4.477566 3.133692 2.972085 7.237538 2.121014 6.311011 4.269548 5.945681 4.357802 4.953176 5.818025 5.974098 5.276564 8.394468 1.105990 6.466558 9.647620 2.200570 7.861950 4.169685 6.542941 6.533522 8.489048 8.331948 0.000000 3.469236 3.777771 3.027866 6.169030 2.129142 4.510552 4.474600 5.414307 2.654534 3.762058 4.284982 5.070328 3.540514 7.501515 1.105564 4.686738 8.584045 2.182907 6.093621 3.092579 5.060983 4.982296 7.711097 7.592810 1.808988 0.000000 5.851391 8.213926 7.110280 6.729828 6.280740 2.122431 8.222996 7.607707 2.707498 5.210773 4.100313 6.543880 2.708111 8.183512 5.684350 1.104954 8.479163 5.577905 2.202349 5.101257 4.316798 4.478688 8.800121 8.532395 6.550623 4.829298 0.000000 5.005505 7.027932 6.272628 6.852288 5.742728 2.119486 7.616343 7.425020 2.702953 4.978397 4.116179 6.449286 2.703499 8.357417 5.035738 1.104614 8.832855 5.360528 2.200811 4.950365 4.751385 4.317733 8.770059 8.798919 5.719546 3.998644 1.791282 0.000000 5.814491 5.611026 4.919484 7.713001 3.386830 6.013381 5.976909 6.902185 3.819406 5.541209 5.960246 6.671759 5.049348 8.951848 2.160051 5.832031 10.006745 1.106059 7.297691 4.562613 6.389359 6.877820 9.344292 8.785484 2.533120 2.541489 5.495085 5.253994 0.000000 5.660928 5.272127 4.304376 7.140842 2.645329 6.726205 4.917626 5.953929 4.408048 5.218917 6.005745 6.008080 5.515082 8.175661 2.177098 6.905032 9.364016 1.103155 8.422942 4.137781 6.329181 6.992314 8.527073 7.835540 2.557845 3.100857 6.599296 6.454081 1.793593 0.000000 4.912667 5.660848 4.353846 6.113577 2.681586 5.079086 5.130395 5.481957 2.754855 4.149175 4.572601 5.166584 3.905869 7.319457 2.169006 5.262068 8.326792 1.102104 6.784940 3.106607 4.832610 5.595807 7.809438 7.117462 3.107738 2.494509 4.889315 4.965754 1.788514 1.800868 0.000000 6.425007 9.706603 7.787784 2.691721 7.735818 6.574157 7.233304 4.634301 6.843982 4.946687 4.716425 3.989160 6.060190 2.179549 8.750779 7.967212 1.103180 8.906038 8.580800 5.566231 3.938200 4.702039 3.117909 2.550225 9.717816 8.575814 8.039434 8.607486 9.793220 9.210298 8.063642 0.000000 5.953264 9.331780 7.602618 2.682871 7.923455 6.526828 7.119993 4.647735 7.131987 4.932947 4.720966 3.987123 6.172736 2.178453 8.963121 8.001218 1.102986 9.404485 8.461335 5.815709 4.280604 4.330161 2.551999 3.117250 9.846281 8.673082 8.313232 8.568245 10.290156 9.799253 8.673372 1.791589 0.000000 6.994109 10.043076 8.229267 3.402594 8.474061 7.929829 7.410898 4.856220 8.161893 5.827575 5.908905 4.574096 7.374325 2.157832 9.660285 9.387951 1.104975 9.975692 9.984790 6.524030 5.343962 5.761437 2.550415 2.554819 10.528170 9.557972 9.572204 9.935688 10.940230 10.188999 9.248260 1.788993 1.789058 0.000000 3.107170 4.087297 2.313624 3.799375 2.961134 6.625885 1.031230 1.596237 5.366518 3.025029 4.551312 2.532299 5.404595 4.300922 4.434805 7.734265 5.795356 5.224879 8.965059 2.950787 4.973696 5.028469 4.078227 4.163065 4.889009 4.783572 7.982179 7.543633 6.278861 5.215748 5.163361 6.226860 6.167260 6.399327 0.000000 6.067986 8.663944 7.923847 7.373943 7.755435 2.678394 9.133537 8.500151 4.667977 6.117439 4.897209 7.366873 3.992806 8.771939 7.316279 2.177365 8.885924 7.776589 1.103127 6.498852 5.414592 4.539521 9.143215 9.453895 7.998286 6.254784 3.115143 2.547710 7.772619 8.846567 7.287076 8.692831 8.343975 9.958925 8.914608 0.000000 6.786211 9.653753 8.605755 7.265082 8.165534 2.684273 9.649311 8.664851 4.674198 6.312395 4.888371 7.454502 3.999930 8.611253 7.780033 2.179016 8.539150 7.931163 1.103293 6.618867 5.042373 4.697063 9.176732 9.211344 8.614951 6.818594 2.550372 3.115216 7.940185 8.956436 7.238680 8.135533 8.086324 9.601026 9.293002 1.790195 0.000000 7.182422 9.476649 8.736159 8.414203 8.242878 3.400021 10.007915 9.468650 4.896062 7.014695 5.794751 8.348430 4.581991 9.849686 7.558079 2.163049 9.972878 7.722484 1.105142 7.152426 6.160604 5.723140 10.346211 10.400074 8.239843 6.539976 2.553256 2.549961 7.505937 8.803851 7.212366 9.623694 9.555444 11.061003 9.827194 1.790181 1.790399 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:19,17,16,14,11,10,13,12,9,8,6,4,1;18,15,7,5,3,2/CRV:7.3,8.3,9.1,10.1,13.1;6.1/rA:38S1S1POOOOO1O1CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;;s3;;;s1;s10;s4s8s10;s6s9s11;s4;s5;s6;s14;s15;s16;s10;s11;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s17;s17;s17;s7;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2407147 0.2134788 0.1347825 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 65433 LenC2= 11290 LenP2D= 33171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.44D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1979.35865647363 -1978.96414843245 0.394508041175 -1979.65248122841 -0.688332795959 -1979.60383837854 0.048642849867 -1979.88293242876 -0.279094050217 -1979.93727458423 -0.054342155472 -1979.94376009314 -0.006485508903 -1979.94498417251 -0.001224079374 -1979.94520042706 -0.000216254553 -1979.94520970677 -0.000009279702 -1979.94521241609 -0.000002709320 -1979.94507186439 0.000140551693 -1979.94507207116 -0.000000206764 -1979.94507203312 0.000000038034 -1979.94507257226 -0.000000539140 -1979.94507260811 -0.000000035849 -1979.94507260943 -0.000000001324 -1979.94507261000 -0.000000000561 -1979.94507261003 -0.000000000039 -1979.94507261004 -0.000000000004 -1979.94507261 20 1.972811564288e+03 -8.679204150323e+03 2.724937478664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227719. 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= 31878 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= 1.44D-14 1.00D-09 XBig12= 5.30D+02 8.99D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.38D+02 3.49D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.40D+00 1.33D-01. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 7.27D-04 2.08D-03. 79 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.21D-07 3.59D-05. 10 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.35D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.10D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.516 23.418 203.267 10.053 5.698 156.104 473.280 57.235 318.980 17.095 34.170 316.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2985S 2017-05-31T00:43:30.000+02:00 -88.10170 -88.06055 -76.49156 -18.84426 -18.82109 -18.80095 -18.79376 -18.77684 -18.77645 -10.06987 -10.04625 -9.98334 -9.97518 -9.96910 -9.94890 -9.94153 -9.91640 -9.90570 -9.88407 -7.70147 -7.66117 -6.46181 -5.72469 -5.72085 -5.71056 -5.68798 -5.67383 -5.67314 -4.67822 -4.67809 -4.67730 -1.04905 -1.02348 -0.96922 -0.95343 -0.94563 -0.91882 -0.77929 -0.73038 -0.71927 -0.69913 -0.67506 -0.66517 -0.63385 -0.59640 -0.57872 -0.56746 -0.54040 -0.52365 -0.52018 -0.48773 -0.48136 -0.46815 -0.46070 -0.44881 -0.44184 -0.43560 -0.42534 -0.41251 -0.40501 -0.40218 -0.38598 -0.38187 -0.37430 -0.36717 -0.36388 -0.36136 -0.35705 -0.34622 -0.34447 -0.33997 -0.33395 -0.32762 -0.32071 -0.31629 -0.31386 -0.29812 -0.29487 -0.29155 -0.27230 -0.26834 -0.26640 -0.24713 -0.24302 -0.22482 -0.21001 -0.20710 -0.10447 -0.09575 -0.06172 -0.02733 -0.01800 -0.00178 0.02245 0.03333 0.04004 0.06614 0.07514 0.08566 0.09074 0.09341 0.10436 0.10921 0.11651 0.12744 0.13106 0.13257 0.14069 0.14484 0.15052 0.15384 0.16098 0.16522 0.16807 0.17091 0.17251 0.17723 0.17871 0.18405 0.19297 0.19483 0.20246 0.20357 0.22092 0.23362 0.24113 0.24431 0.25102 0.25775 0.26138 0.26618 0.26851 0.27030 0.27612 0.28306 0.29087 0.29589 0.30948 0.31077 0.32024 0.33433 0.34292 0.35021 0.36533 0.37585 0.39479 0.40549 0.40987 0.42094 0.42477 0.43279 0.43833 0.44644 0.45719 0.46408 0.47925 0.48871 0.49544 0.50286 0.51524 0.51840 0.55222 0.57105 0.57605 0.60647 0.61287 0.63822 0.66192 0.67241 0.68074 0.69954 0.72736 0.73302 0.74171 0.76102 0.77438 0.79088 0.79869 0.81118 0.82975 0.83344 0.84543 0.85670 0.87050 0.88191 0.88960 0.89932 0.90206 0.92733 0.93419 0.95026 0.96494 0.99393 1.01321 1.04124 1.04351 1.04765 1.05435 1.05949 1.06453 1.07147 1.07590 1.07732 1.08790 1.10862 1.12875 1.13558 1.16965 1.18388 1.21910 1.24703 1.25723 1.27577 1.31614 1.41742 1.51156 1.62055 1.66973 1.68447 1.71957 1.74200 4.60471 4.63659 4.67902 5.11671 5.13579 5.13902 5.15555 5.21878 5.23345 6.21017 7.28665 7.39649 22.34066 22.42981 22.46552 22.47796 22.48806 22.57925 22.59599 22.60760 22.62668 22.65653 41.43596 41.46286 41.49149 41.49918 41.52521 41.54762 166.56113 191.47195 191.62621 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 S S P 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 H H H H H -0.000044 -0.217076 0.662224 -0.245906 -0.481889 -0.256411 -0.637570 -0.319206 -0.250958 -0.612183 -0.509874 0.433243 0.282530 -0.223370 -0.219892 -0.228308 -0.667782 -0.661275 -0.669912 0.378579 0.264364 0.276048 0.242948 0.239464 0.235067 0.236642 0.229436 0.234187 0.206126 0.229012 0.247937 0.231598 0.235919 0.221812 0.434463 0.234917 0.230038 0.215102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O O C C C C C C C C C C -0.000044 -0.217076 0.662224 -0.245906 -0.481889 -0.256411 -0.203107 -0.319206 -0.250958 -0.233604 0.030539 0.433243 0.282530 0.259042 0.251817 0.235315 0.021546 0.021800 0.010144 0.00000 3.45499699e+00 1.36218955e-01 7.46827032e-01 2.43515766e+02 2.34175141e+01 2.03266997e+02 1.00534764e+01 5.69812951e+00 1.56103876e+02 -7.8079 0.0007 0.0009 0.0027 3.1160 6.2525 18.0037 19.7075 31.2697 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 16.9975 19.5632 31.2218 46.2837 49.6593 55.3165 65.9086 67.1893 82.5508 87.2820 97.2728 117.0482 123.7795 135.6648 147.5791 158.8892 182.2026 213.1412 224.9669 232.1044 242.3758 244.3604 256.2065 259.6370 274.9507 313.5288 318.7366 332.8034 354.9993 378.5815 391.3858 401.9064 507.6338 528.9400 543.1683 593.8899 643.9385 681.4970 693.9549 746.1998 797.8332 798.3061 799.8262 809.2822 810.7528 813.3564 843.0813 866.6941 918.0935 930.6707 959.2020 1015.0226 1018.6104 1020.2461 1092.7107 1106.7064 1114.2147 1115.3733 1134.3246 1135.3308 1137.4145 1138.2499 1180.6755 1222.3886 1233.7488 1250.4592 1251.4192 1260.0776 1268.8804 1296.2997 1345.9648 1354.2501 1359.5572 1368.4506 1392.1802 1402.4438 1404.9183 1436.6681 1458.8586 1463.6550 1465.0848 1469.9003 1470.3726 1473.2202 1482.5950 1483.8736 1485.5494 1575.2352 1632.5730 2861.4998 2994.5460 2996.7913 2998.0961 2999.0253 3000.1053 3006.2213 3013.4362 3023.3185 3064.3401 3073.2616 3084.1878 3091.0535 3092.9938 3094.8204 3096.9358 3110.4475 3114.4476 3117.5537 4.2928 4.2215 3.6400 2.6885 3.1133 2.5389 4.1609 5.3038 2.6713 4.8267 8.7098 5.8513 4.0090 3.2185 3.5785 5.8033 3.1934 3.4210 4.2495 2.9616 1.6526 1.7113 1.9063 2.9897 3.3125 5.6527 5.0751 5.0996 8.4728 4.4488 3.6853 6.9895 4.9172 4.5500 11.6157 3.9992 7.0256 7.2138 4.8716 6.9898 1.2238 3.9919 1.1021 1.5615 2.6470 3.0541 1.0881 3.9848 5.4192 3.5910 2.8280 2.3012 2.4656 2.2970 3.6778 2.2340 2.2668 2.2980 1.4589 1.5042 1.4729 1.7027 1.6361 2.6724 1.2176 1.1374 1.1342 1.1378 1.2433 1.3401 1.3900 1.2585 1.4629 1.6658 1.2453 1.2693 1.2639 1.0801 1.0403 1.0398 1.0393 1.0709 1.0650 1.0622 1.0642 1.0641 1.0678 8.5673 9.6078 1.0746 1.0442 1.0722 1.0360 1.0588 1.0364 1.0654 1.0582 1.0583 1.1084 1.1067 1.1063 1.0972 1.0948 1.0985 1.0984 1.1028 1.1040 1.1025 0.0007 0.0010 0.0021 0.0034 0.0045 0.0046 0.0106 0.0141 0.0107 0.0217 0.0486 0.0472 0.0362 0.0349 0.0459 0.0863 0.0625 0.0916 0.1267 0.0940 0.0572 0.0602 0.0737 0.1187 0.1475 0.3274 0.3038 0.3328 0.6291 0.3757 0.3326 0.6652 0.7466 0.7500 2.0191 0.8311 1.7164 1.9740 1.3822 2.2931 0.4590 1.4989 0.4154 0.6026 1.0251 1.1904 0.4557 1.7636 2.6913 1.8326 1.5330 1.3969 1.5073 1.4087 2.5873 1.6121 1.6581 1.6844 1.1060 1.1424 1.1227 1.2997 1.3438 2.3528 1.0920 1.0479 1.0465 1.0644 1.1795 1.3267 1.4837 1.3599 1.5932 1.8379 1.4220 1.4709 1.4698 1.3135 1.3045 1.3124 1.3144 1.3633 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