Gaussian 09 GINC-KIMIK2027 CBGUSER 000102913 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23631.inp" -scrdir="/scratch/" chk=000102913.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102913 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 4 32 4 5 13 6 14 7 15 16 8 17 18 8 19 20 21 22 10 11 12 23 24 25 26 27 28 29 30 31 1.4235 1.4186 1.4276 0.9724 1.5319 1.5292 1.0958 1.5293 1.096 1.5261 1.099 1.0838 1.5311 1.0967 1.0965 1.5275 1.0962 1.0971 1.096 1.0969 1.528 1.5272 1.528 1.099 1.1003 1.088 1.0963 1.0962 1.0949 1.0952 1.0981 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 10 10 11 9 9 9 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 32 4 5 13 5 13 13 3 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 12 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.2749 107.6014 110.2656 109.9152 111.4847 112.0775 101.7599 111.1327 110.381 108.1567 106.8572 110.6922 109.9244 110.7437 111.1913 108.6341 119.2706 107.7686 104.7107 104.5942 111.9766 109.5119 110.1309 109.2189 108.5557 107.3278 111.8996 109.7696 109.4269 109.278 109.4197 106.9182 112.0021 109.4948 109.5833 109.5491 109.3586 106.7099 108.5579 107.5318 108.5649 110.6006 110.8945 110.5845 110.8545 107.5504 122.2059 104.3705 107.4344 102.7745 110.8278 110.7828 111.8691 106.2557 108.5324 108.3702 113.4406 110.3096 113.4066 103.7922 109.7813 105.3748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 32 32 32 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 2 2 2 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 13 10 11 12 3 6 14 2 6 14 2 6 14 2 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -175.9608 59.9891 -63.7007 30.0087 149.6973 -90.6294 178.4809 -60.285 58.9802 -58.3084 -178.023 59.3187 64.484 -55.2305 -177.8888 -176.7107 63.5748 -59.0835 178.2294 59.7954 -59.7973 55.2388 -63.1952 177.2121 -57.8757 -176.3096 64.0976 -66.8909 171.8038 54.0006 54.1502 -67.155 175.0418 176.3305 55.0252 -62.778 -53.8902 -175.397 67.5597 65.0636 -56.4431 -173.4865 176.0224 54.5156 -62.5277 -53.6329 -175.3612 67.9155 67.8412 -53.8872 -170.6105 -175.4323 62.8393 -53.8839 53.3228 175.02 -68.3546 175.1124 -63.1904 53.435 -68.1312 53.566 170.1913 59.5135 173.0317 -68.7203 -58.2391 55.2791 173.527 178.6993 -67.7825 50.4654 58.8754 -58.8166 -179.8513 177.255 59.5631 -61.4716 -59.5037 -177.1956 61.7697 119.4624 -124.5906 -6.6687 0.2809 116.2279 -125.8502 -122.79 -6.843 111.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6089 LenP2D= 20908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.49D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00274 0.00367 0.00468 0.00532 0.00551 0.00666 0.01006 0.01942 0.02093 0.02382 0.03956 0.04196 0.04239 0.04431 0.04618 0.04852 0.04924 0.04951 0.05352 0.05502 0.05537 0.05608 0.05694 0.05726 0.05753 0.05843 0.06134 0.06475 0.06674 0.07260 0.07570 0.07896 0.07998 0.08111 0.08159 0.08295 0.08568 0.09629 0.11946 0.13121 0.14029 0.14915 0.15279 0.15699 0.15933 0.16020 0.16041 0.16123 0.16317 0.16687 0.16971 0.17115 0.18037 0.18754 0.19531 0.21383 0.24190 0.26820 0.27990 0.28580 0.29284 0.29598 0.29899 0.30162 0.30725 0.30784 0.33603 0.33766 0.33838 0.33869 0.33912 0.33929 0.34023 0.34064 0.34102 0.34126 0.34130 0.34169 0.34188 0.34281 0.34437 0.34636 0.35105 0.35729 0.37490 0.39229 0.41528 0.49923 0.59505 RFO step: Lambda=-1.61768998D-07. 1 2 0.00109910 0.00000068 0.00000058 0.00000016 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 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 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 2.79868 2.83539 2.78332 1.87956 2.92805 2.91869 2.10032 2.90511 2.10057 2.92973 2.09155 2.09007 2.92083 2.09654 2.08916 2.92097 2.09151 2.09956 2.09171 2.09082 2.91766 2.91624 2.92559 2.08774 2.08843 2.08758 2.08655 2.08575 2.08859 2.08331 2.09045 2.08631 2.12354 1.84099 1.78953 1.99586 1.92189 1.95138 1.88900 1.91104 1.91259 1.87707 1.90665 1.96308 1.87916 1.92495 1.93206 1.89638 1.92620 1.91180 1.91513 1.88143 1.95380 1.89554 1.88663 1.91824 1.93428 1.87302 1.93825 1.91176 1.91201 1.92898 1.90909 1.86217 1.93271 1.91865 1.89758 1.92779 1.90929 1.87670 1.95270 1.79179 1.91570 1.92976 1.94639 1.92176 1.93676 1.90853 1.95658 1.88468 1.89858 1.87639 1.92037 1.92713 1.93403 1.88634 1.89411 1.90085 1.95161 1.92512 1.91683 1.88713 1.88985 1.89188 -2.93235 1.23516 -0.92509 0.61857 2.68802 -1.55184 0.80181 2.94076 -1.25306 -0.97367 -3.06059 1.09829 1.17224 -0.91468 -3.03898 -3.00471 1.19156 -0.93274 2.97212 0.87207 -1.18736 0.94835 -1.15171 3.07205 -1.14501 3.03812 0.97869 -1.19091 2.97113 0.94428 0.91655 -1.20460 3.05174 3.01460 0.89345 -1.13340 -0.99702 -3.13254 1.11369 1.09381 -1.04171 -3.07867 -3.12722 1.02045 -1.01651 -0.95550 -3.09049 1.14263 1.15253 -0.98247 -3.03253 -3.06326 1.08493 -0.96514 0.99802 3.12767 -1.09310 3.12352 -1.03002 1.03240 -1.11441 1.01524 3.07766 0.94920 3.02640 -1.17757 -1.03639 1.04082 3.12003 3.10238 -1.10360 0.97561 0.97436 -1.10639 3.06914 3.05987 0.97912 -1.12854 -1.06463 3.13780 1.03015 1.19803 -2.98454 -0.90042 -0.97605 1.12457 -3.07450 -3.12503 -1.02441 1.05971 0.00012 0.00016 -0.00009 0.00004 0.00004 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00005 0.00004 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00008 0.00004 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00011 -0.00030 0.00005 0.00008 -0.00010 0.00004 -0.00005 0.00003 0.00005 -0.00003 0.00007 0.00003 -0.00005 0.00005 -0.00003 0.00000 0.00000 0.00001 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0.00018 0.00014 0.00021 -0.00016 -0.00020 -0.00017 -0.00017 -0.00021 -0.00019 -0.00006 -0.00010 -0.00008 -0.00009 -0.00004 -0.00006 -0.00009 -0.00003 -0.00005 -0.00011 -0.00005 -0.00007 -0.00014 -0.00020 -0.00023 0.00003 -0.00003 -0.00006 -0.00004 -0.00010 -0.00013 -0.00016 -0.00009 -0.00013 -0.00034 -0.00027 -0.00031 -0.00028 -0.00021 -0.00024 0.00031 0.00015 0.00009 0.00035 0.00019 0.00013 0.00029 0.00013 0.00007 0.00036 0.00030 -0.00016 0.00004 0.00012 0.00004 -0.00006 0.00014 -0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00001 -0.00005 -0.00006 0.00002 -0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00002 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00005 -0.00002 -0.00004 0.00004 0.00036 -0.00011 -0.00006 -0.00015 0.00008 0.00007 0.00016 0.00014 0.00022 0.00010 -0.00023 -0.00012 -0.00011 -0.00001 -0.00003 0.00013 -0.00007 -0.00006 0.00004 -0.00010 -0.00007 0.00016 -0.00003 -0.00001 0.00006 0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00004 0.00005 -0.00008 -0.00005 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0.00046 0.00063 0.00043 0.00061 0.00078 0.00058 0.00023 0.00040 0.00019 0.00050 0.00051 0.00057 0.00038 0.00039 0.00045 0.00027 0.00028 0.00034 -0.00045 -0.00048 -0.00051 -0.00065 -0.00068 -0.00070 -0.00049 -0.00052 -0.00054 -0.00010 0.00001 0.00001 -0.00014 -0.00003 -0.00003 -0.00017 -0.00006 -0.00006 -0.00009 -0.00020 -0.00018 0.00027 0.00015 0.00018 0.00023 0.00011 0.00014 -0.00089 -0.00076 -0.00087 -0.00114 -0.00101 -0.00112 -0.00114 -0.00101 -0.00112 0.00179 0.00160 0.00147 0.00169 0.00149 0.00137 0.00173 0.00153 0.00141 2.79912 2.83580 2.78286 1.87965 2.92825 2.91863 2.10030 2.90521 2.10059 2.92980 2.09150 2.09009 2.92091 2.09648 2.08916 2.92088 2.09153 2.09953 2.09172 2.09076 2.91776 2.91643 2.92548 2.08767 2.08838 2.08761 2.08655 2.08572 2.08858 2.08345 2.09041 2.08632 2.12337 1.84113 1.78921 1.99581 1.92172 1.95149 1.88905 1.91137 1.91279 1.87718 1.90679 1.96281 1.87900 1.92496 1.93207 1.89633 1.92643 1.91171 1.91503 1.88143 1.95358 1.89550 1.88677 1.91825 1.93429 1.87315 1.93840 1.91167 1.91200 1.92895 1.90908 1.86216 1.93273 1.91874 1.89748 1.92775 1.90929 1.87672 1.95262 1.79158 1.91598 1.92968 1.94639 1.92183 1.93671 1.90842 1.95659 1.88467 1.89868 1.87646 1.92026 1.92712 1.93411 1.88629 1.89414 1.90090 1.95166 1.92498 1.91694 1.88702 1.89002 1.89179 -2.93154 1.23607 -0.92445 0.61907 2.68827 -1.55150 0.80203 2.94084 -1.25283 -0.97379 -3.06080 1.09836 1.17193 -0.91509 -3.03911 -3.00450 1.19167 -0.93235 2.97156 0.87164 -1.18789 0.94815 -1.15177 3.07188 -1.14557 3.03770 0.97817 -1.19044 2.97176 0.94471 0.91716 -1.20382 3.05231 3.01482 0.89385 -1.13321 -0.99652 -3.13203 1.11426 1.09419 -1.04132 -3.07821 -3.12694 1.02073 -1.01616 -0.95595 -3.09098 1.14212 1.15188 -0.98315 -3.03324 -3.06375 1.08441 -0.96568 0.99792 3.12768 -1.09308 3.12338 -1.03004 1.03238 -1.11458 1.01518 3.07760 0.94911 3.02620 -1.17775 -1.03612 1.04097 3.12021 3.10261 -1.10349 0.97575 0.97348 -1.10715 3.06827 3.05873 0.97810 -1.12966 -1.06577 3.13679 1.02903 1.19982 -2.98294 -0.89895 -0.97436 1.12606 -3.07313 -3.12330 -1.02288 1.06112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000022 0.004519 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.545228e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 4 32 4 5 13 6 14 7 15 16 8 17 18 8 19 20 21 22 10 11 12 23 24 25 26 27 28 29 30 31 1.481 1.5004 1.4729 0.9946 1.5495 1.5445 1.1114 1.5373 1.1116 1.5503 1.1068 1.106 1.5456 1.1094 1.1055 1.5457 1.1068 1.111 1.1069 1.1064 1.544 1.5432 1.5482 1.1048 1.1051 1.1047 1.1042 1.1037 1.1052 1.1024 1.1062 1.104 -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|-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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 6 7 7 21 1 1 1 10 10 11 9 9 9 23 23 24 9 9 9 26 26 27 9 9 9 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 32 4 5 13 5 13 13 3 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 11 12 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.6699 105.4808 102.5323 114.3543 110.1163 111.8058 108.2318 109.4944 109.5834 107.5482 109.2431 112.4763 107.6682 110.2915 110.6991 108.6543 110.363 109.5381 109.7288 107.7982 111.9446 108.6064 108.0957 109.9073 110.8259 107.3161 111.0533 109.536 109.55 110.5226 109.3828 106.6942 110.7359 109.9303 108.7233 110.4541 109.3944 107.5268 111.8816 102.6622 109.7613 110.5668 111.5201 110.1087 110.9684 109.3506 112.1037 107.9843 108.7806 107.5092 110.0292 110.4163 110.812 108.0791 108.5245 108.9106 111.8188 110.3012 109.8263 108.1244 108.2803 108.3965 -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 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 9 9 9 3 3 3 32 32 32 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 2 2 2 3 3 3 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 13 10 11 12 3 6 14 2 6 14 2 6 14 2 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 21 22 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -168.0112 70.7693 -53.0037 35.4416 154.0122 -88.9141 45.9405 168.4933 -71.795 -55.7871 -175.359 62.9276 67.1647 -52.4072 -174.1206 -172.157 68.2711 -53.4422 170.2901 49.9658 -68.0309 54.3364 -65.9879 176.0154 -65.604 174.0717 56.0749 -68.2341 170.2333 54.1032 52.5143 -69.0184 174.8516 172.7236 51.1909 -64.9392 -57.125 -179.4814 63.8097 62.6706 -59.6857 -176.3946 -179.1762 58.4674 -58.2415 -54.7459 -177.0721 65.4677 66.0351 -56.2912 -173.7514 -175.5118 62.1619 -55.2983 57.1822 179.2022 -62.63 178.9645 -59.0155 59.1523 -63.851 58.1691 176.3369 54.3851 173.3999 -67.4699 -59.3805 59.6343 178.7645 177.7535 -63.2317 55.8985 55.827 -63.3914 175.849 175.3175 56.0992 -64.6604 -60.9988 179.7828 59.0232 68.6418 -171.0014 -51.5902 -55.9236 64.4332 -176.1556 -179.0511 -58.6943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838547 0.000000 1.423456 2.430601 0.000000 2.425589 1.427566 1.531886 0.000000 2.418217 2.990844 1.529240 2.538946 0.000000 3.772179 2.395287 2.518152 1.529317 2.957955 0.000000 3.769070 3.554512 2.520886 2.965546 1.526117 2.535729 0.000000 4.254965 2.971920 2.945333 2.536888 2.530033 1.531143 1.527460 0.000000 1.418607 4.177795 2.346075 3.701014 2.821451 4.863832 4.236053 5.115089 0.000000 2.393121 4.870322 2.528490 3.998868 2.883300 4.797300 3.922079 4.991034 1.528013 0.000000 2.376998 5.132549 3.598957 4.726392 4.321199 6.038241 5.728341 6.501504 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S 1.13226 0.85940 0.93467 0.92671 0.96541 1.16653 1.33140 0.14571 0.35452 0.43893 1.13228 0.85952 0.94071 0.91290 1.18629 1.18964 1.09172 0.38106 0.38637 0.35181 1.17434 0.81399 0.74282 0.52332 0.78480 0.87143 0.93246 -0.05773 0.02136 0.11880 1.17438 0.81398 0.73943 0.59864 0.90631 0.90646 0.76082 0.07268 0.17506 0.01897 1.17420 0.81413 0.72362 0.62128 0.90065 0.89148 0.91071 0.10209 0.12334 0.19410 1.17426 0.81417 0.72635 0.61328 0.88171 0.89151 0.90817 0.13460 0.10670 0.23668 1.17424 0.81419 0.72114 0.62257 0.86799 0.89587 0.91541 0.06687 0.15983 0.20374 1.17425 0.81426 0.72402 0.60721 0.89520 0.86945 0.91349 0.14047 0.06592 0.17609 1.17442 0.81398 0.75486 0.36659 0.80576 0.83186 0.89548 -0.07399 -0.01748 -0.00904 1.17420 0.81415 0.72582 0.71148 0.93013 0.90990 0.89466 0.27385 0.24408 0.18990 1.17423 0.81420 0.72853 0.69927 0.88597 0.90913 0.93160 0.17001 0.20505 0.25743 1.17422 0.81419 0.72791 0.70863 0.93530 0.91136 0.88549 0.26288 0.21310 0.16457 0.52511 0.29443 0.52493 0.25948 0.51389 0.24933 0.52548 0.25273 0.51765 0.28059 0.51973 0.26958 0.51956 0.27628 0.52008 0.28353 0.52003 0.28028 0.51629 0.26759 0.51394 0.25636 0.51518 0.24780 0.52009 0.21418 0.51227 0.24835 0.51387 0.26324 0.51438 0.28024 0.51767 0.26862 0.51674 0.24923 0.51140 0.22911 0.50112 0.16060 1.1475 -1.1930 1.6872 2.3636 -68.9143 -74.5695 -76.3858 5.5390 0.3956 1.9545 4.3756 -1.2796 -3.0959 5.5390 0.3956 1.9545 13.9468 21.1423 -1.3638 17.2727 17.7037 -4.1866 3.0520 3.3974 -0.9569 -0.9542 -2074.7697 -608.4426 -372.7667 37.8283 -8.7562 38.5452 -8.4253 -3.3102 -2.7453 -425.2681 -419.8852 -170.1053 -15.9432 -10.6734 -6.1827 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 0 152.1058 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711186 0.000000 1.480997 2.469824 0.000000 2.364327 1.472871 1.549458 0.000000 2.542713 3.047195 1.544502 2.562074 0.000000 3.774430 2.428598 2.566213 1.537317 2.989625 0.000000 3.884380 3.623966 2.545936 2.976330 1.550347 2.543616 0.000000 4.295856 3.013790 2.989382 2.555054 2.552358 1.545635 1.545711 0.000000 1.500426 4.177092 2.603454 3.805670 3.296946 5.122954 4.750418 5.498455 0.000000 2.522266 5.124680 2.973351 4.338393 3.638353 5.405379 4.836142 5.788704 1.543959 0.000000 2.376526 4.778448 3.756663 4.587628 4.694973 6.054488 6.129967 6.668482 1.543207 2.537586 0.000000 2.493755 4.712281 3.389676 4.651941 3.406599 5.852895 4.931848 5.852030 1.548155 2.556215 2.533978 0.000000 2.135623 3.414471 1.111441 2.171106 2.183234 2.862992 2.830918 3.419626 2.853733 2.628355 3.990715 3.859862 0.000000 2.587312 2.117572 2.163766 1.111572 3.500573 2.187275 3.954009 3.515650 3.942714 4.387970 4.418398 5.065895 2.428469 0.000000 2.719595 2.747266 2.168887 2.839463 1.106803 3.381871 2.185479 2.813672 3.534599 4.257493 4.800439 3.329489 3.087616 3.848142 0.000000 2.881118 4.052078 2.190340 3.520723 1.106019 3.993805 2.187354 3.509049 3.106473 3.192005 4.629616 2.969112 2.500292 4.330980 1.787918 0.000000 4.166217 3.382616 2.871578 2.163926 3.429481 1.109442 2.838503 2.188063 5.367718 5.343943 6.311706 6.251323 2.723193 2.449947 4.088213 4.258920 0.000000 4.513683 2.598177 3.502464 2.154376 3.976256 1.105536 3.509377 2.196866 5.948309 6.348865 6.714870 6.699313 3.859028 2.529575 4.179573 5.026537 1.784155 0.000000 4.708135 4.411207 3.503194 3.992298 2.185435 3.509316 1.106781 2.194014 5.430154 5.529869 6.870365 5.324741 3.829222 5.016022 2.514865 2.509498 3.844171 4.361143 0.000000 4.238612 4.341646 2.817741 3.362865 2.188786 2.812921 1.111042 2.182553 4.963267 4.703605 6.355285 5.327193 2.648305 4.139910 3.101389 2.510359 2.654717 3.836780 1.779287 0.000000 5.360656 4.003971 3.997554 3.509579 3.516695 2.186447 2.193217 1.106884 6.532849 6.693054 7.723625 6.888024 4.253551 4.348225 3.824460 4.355225 2.501883 2.551502 2.535356 2.514602 0.000000 4.436728 2.707907 3.378389 2.831543 2.809867 2.170490 2.179262 1.106416 5.687216 6.237590 6.785171 5.856429 4.077781 3.861317 2.617763 3.815614 3.090495 2.488897 2.519803 3.094766 1.785210 0.000000 2.751809 5.167849 3.070228 4.192843 4.075039 5.220739 5.091027 5.860575 2.196627 1.104786 2.791236 3.520499 2.462520 3.992731 4.796298 3.838696 5.000300 6.101523 5.927380 4.822383 6.709657 6.417981 0.000000 3.465235 6.139290 4.057581 5.426514 4.591896 6.508967 5.808052 6.844930 2.176218 1.105149 2.768630 2.819493 3.717645 5.441241 5.142979 3.988831 6.429256 7.452806 6.407953 5.649832 7.739574 7.271057 1.787696 0.000000 2.870294 5.187401 2.813923 4.307228 3.093743 5.121952 4.124729 5.271773 2.210827 1.104698 3.514390 2.803104 2.368336 4.563488 3.867242 2.451841 5.008771 6.156610 4.719205 3.893869 6.094565 5.799277 1.796316 1.782224 0.000000 2.564558 4.480127 4.044748 4.630355 4.916198 6.152269 6.373987 6.748696 2.183538 3.496437 1.104154 2.783454 4.527516 4.505302 4.783843 5.002209 6.578844 6.688619 7.080356 6.766234 7.837707 6.693549 3.782384 3.797276 4.363130 0.000000 2.636519 4.858318 3.860562 4.483864 5.067557 5.926830 6.364452 6.767593 2.188164 2.756008 1.103734 3.499293 3.906312 4.057384 5.311260 5.116865 6.058120 6.519745 7.224939 6.473157 7.775831 6.988542 2.551632 3.078334 3.789588 1.787114 0.000000 3.369961 5.845178 4.685890 5.643886 5.480402 7.079435 6.943315 7.618872 2.194319 2.832059 1.105233 2.779670 4.823641 5.489592 5.594787 5.229022 7.289747 7.783737 7.610030 7.119345 8.665951 7.747617 3.203473 2.610161 3.838201 1.793357 1.797353 0.000000 2.840060 4.770090 3.252701 4.623420 2.810182 5.595532 4.236073 5.339628 2.209268 2.799131 3.507961 1.102440 3.700246 5.223634 2.791602 2.146628 5.977252 6.519177 4.472154 4.636045 6.308920 5.378199 3.813507 3.161115 2.593054 3.803068 4.364204 3.796260 0.000000 3.451709 5.789546 4.392633 5.695610 4.414289 6.905506 5.901074 6.908076 2.192917 2.845148 2.770917 1.106216 4.713308 6.026569 4.383788 3.819979 7.236395 7.769664 6.235291 6.209071 7.922751 6.940268 3.858361 2.660071 3.190124 3.127466 3.786274 2.557104 1.788251 0.000000 2.674836 4.409419 3.701664 4.696071 3.685027 5.952355 5.214141 5.931800 2.185196 3.509055 2.779274 1.104026 4.411393 5.151724 3.278871 3.495170 6.521420 6.674276 5.568814 5.796863 7.004210 5.736130 4.355785 3.833392 3.804037 2.571837 3.791573 3.130724 1.788236 1.792609 0.000000 2.165201 0.994623 2.490167 1.985110 3.171975 3.266348 4.115433 3.808378 3.529399 4.684551 3.968111 4.026765 3.489502 2.412755 2.774907 4.010365 4.112131 3.543175 4.868821 4.822429 4.859099 3.499968 4.814076 5.616776 4.904915 3.554997 4.149066 5.016925 4.266891 5.062314 3.621891 0.000000 1.6449159 0.5501339 0.4918075 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 6057 LenP2D= 20606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.379170617379 -542.469972162906 -0.090801545528 -542.724146241972 -0.254174079065 -542.731304093724 -0.007157851752 -542.734812714707 -0.003508620983 -542.734917933497 -0.000105218790 -542.734927558959 -0.000009625463 -542.734928465702 -0.000000906742 -542.735052500141 -0.000124034440 -542.735053009331 -0.000000509189 -542.735053003251 0.000000006080 -542.735053024414 -0.000000021164 -542.735053024986 -0.000000000571 -542.735053025092 -0.000000000106 -542.735053025090 0.000000000002 -542.735053025 15 5.409760683697e+02 -2.910037737868e+03 1.004276558771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51456514e-01 -4.69361927e-01 6.63783573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1 0.014951417 0.045172292 0.003876228 -0.010917454 -0.000025987 -0.032421123 0.021506395 0.000012140 -0.010036364 0.000848310 -0.001757246 0.003820148 0.030669582 -0.006329170 -0.013781072 0.000775798 -0.007061097 0.006404628 0.007319315 0.000974826 0.000674086 0.004119869 -0.002023093 -0.000388976 -0.010822426 -0.023174280 0.001804965 -0.038586295 -0.013710428 0.029344421 -0.000175457 0.006732627 0.003815246 -0.024378796 -0.010322367 -0.018602195 -0.001565071 -0.006239500 0.007972245 -0.005525511 0.002744069 0.012725670 0.001437352 0.005914812 -0.004108883 -0.012122542 0.001675598 0.004785126 0.000640191 -0.001798055 0.008521650 0.004365569 0.007473008 0.002043617 0.000593713 -0.006267724 -0.003506821 -0.000326098 -0.004173177 0.008612045 0.007002547 -0.002538963 0.002447609 0.000117661 0.002421741 -0.006255306 0.000212086 0.003737929 0.004115892 -0.007761330 -0.001555085 0.000429814 0.006379827 0.000683823 -0.007134889 0.000369317 0.001963910 -0.005918354 0.001333244 0.001686440 0.006130273 -0.004215835 -0.004418804 -0.000700132 0.004611685 -0.005985611 0.000058036 -0.006797053 0.002771949 -0.002496892 0.004940478 0.002295630 0.001088873 0.010999511 0.011119796 -0.003319566 0.045172292 0.010857601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.787681640231 -542.787687249146 -0.000005608915 -542.787687159790 0.000000089356 -542.787687298713 -0.000000138923 -542.787687300567 -0.000000001854 -542.787687301288 -0.000000000721 -542.787687301317 -0.000000000030 -542.787687301321 -0.000000000003 -542.787687301 8 5.399411315408e+02 -2.860277274536e+03 9.799580245062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753675 -18.734528 -9.962347 -9.941777 -9.935161 -9.891477 -9.889094 -9.886990 -9.884630 -9.883449 -9.882180 -9.880847 -0.924974 -0.897063 -0.743013 -0.719402 -0.663322 -0.649620 -0.625759 -0.618938 -0.551315 -0.538237 -0.491648 -0.483937 -0.438128 -0.431568 -0.427473 -0.400679 -0.392553 -0.387342 -0.369909 -0.356769 -0.351597 -0.346491 -0.340340 -0.332318 -0.326555 -0.322361 -0.305472 -0.303673 -0.299436 -0.288530 -0.275398 -0.267900 -0.251308 -0.248687 -0.204101 -0.195153 0.048710 0.070029 0.084533 0.096633 0.106246 0.112131 0.112562 0.119722 0.122263 0.125574 0.131437 0.138955 0.156124 0.158199 0.159804 0.168129 0.169003 0.173757 0.178252 0.184913 0.186342 0.198293 0.202363 0.205591 0.209095 0.220250 0.226841 0.232630 0.238083 0.245228 0.246744 0.256526 0.272049 0.280321 0.282650 0.300501 0.316515 0.318734 0.327018 0.343120 0.360926 0.370680 0.373906 0.382553 0.385279 0.397387 0.409287 0.414978 0.433009 0.438320 0.448038 0.456348 0.469009 0.478789 0.484402 0.510119 0.531175 0.545790 0.580896 0.643964 0.653268 0.696344 0.739682 0.758462 0.805332 0.843029 0.863262 0.899721 0.915234 0.936984 0.954684 0.970068 0.976170 0.983396 1.011928 1.022722 1.040035 1.049790 1.064484 1.077278 1.083608 1.106883 1.124083 1.134756 1.143233 1.150802 1.165315 1.184130 1.191617 1.215057 1.233764 1.278341 1.288793 1.290104 1.329796 1.353924 1.430265 1.450582 1.751105 1.833856 22.438787 22.499179 22.587523 22.606752 22.623976 22.636955 22.644517 22.666132 22.683851 22.695371 41.543393 41.586734 29.117641 29.118475 15.963093 15.959364 15.959316 15.955872 15.958351 15.956853 15.957151 15.955850 15.955797 15.958299 2.357007 2.576378 1.441734 1.482355 1.460259 1.593933 1.357267 1.358416 1.476854 1.477091 1.508724 1.342187 1.237657 1.140084 1.316586 1.044613 1.060580 1.050231 1.149473 1.185658 1.147696 1.149272 1.172710 1.301193 1.335195 1.082350 1.249185 1.295267 1.229833 1.667352 1.176649 1.508715 1.925800 1.846954 2.238843 2.210399 2.050908 1.223245 1.254061 1.164930 1.248973 1.178040 1.462422 1.151866 1.209292 1.189266 1.324609 1.143565 0.994939 1.208456 1.268694 1.287817 1.368943 1.263812 1.211586 1.463526 1.200220 1.226406 1.347862 1.155544 1.367301 1.555684 1.374871 1.480418 1.302751 1.416211 1.686412 1.449100 1.497501 1.154682 1.257129 1.368166 1.536662 1.340653 1.609146 1.509161 1.719932 2.181303 1.000617 1.799949 2.037994 2.688736 1.731288 2.009600 1.915164 2.697244 2.289156 1.833361 2.328041 2.213648 2.298581 2.173841 2.094706 2.233271 1.983894 1.944508 2.049149 1.626788 2.272958 2.181002 2.674936 2.991969 2.863423 2.956868 2.983730 3.096276 2.910768 2.981157 3.001804 2.981932 2.954341 2.813806 2.937115 2.896953 2.792825 2.699345 2.690348 2.878022 2.642394 2.599064 2.638094 2.652188 2.702814 2.744529 2.719937 2.781399 2.893140 2.845566 2.707504 2.895266 3.033860 2.814425 3.029087 3.112104 4.872149 5.218155 57.419595 57.418354 57.408993 57.409995 57.394889 57.372437 57.399012 57.373948 57.381689 57.388938 105.849366 105.842277 5.399411315408D+02 PT5835.700S 2017-07-30T10:42:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|32 H 1S|2S 1.13236 0.85941 0.93374 0.93940 0.94027 1.15539 1.31843 0.18699 0.41001 0.47086 1.13235 0.85947 0.94262 0.92700 1.10152 1.26636 1.06984 0.34059 0.48973 0.33961 1.17447 0.81402 0.74329 0.55014 0.75447 0.87055 0.91134 -0.00831 0.03953 0.17794 1.17446 0.81401 0.73871 0.59503 0.90420 0.86141 0.77193 0.08446 0.13684 0.01961 1.17428 0.81420 0.72449 0.62132 0.87741 0.88640 0.90169 0.09484 0.12993 0.16549 1.17428 0.81421 0.72510 0.62545 0.87042 0.90215 0.89344 0.10612 0.13099 0.17816 1.17430 0.81424 0.72171 0.63596 0.85207 0.88865 0.91113 0.06790 0.14850 0.19032 1.17429 0.81429 0.72294 0.63126 0.88881 0.86190 0.90809 0.13671 0.07707 0.17476 1.17458 0.81401 0.75326 0.42340 0.71214 0.86704 0.88822 -0.00016 0.00914 0.01864 1.17424 0.81427 0.72583 0.69994 0.92146 0.90337 0.88891 0.23605 0.20190 0.16765 1.17426 0.81424 0.72747 0.69265 0.89486 0.88308 0.92936 0.17892 0.16303 0.24085 1.17426 0.81427 0.72715 0.69182 0.91882 0.91352 0.87716 0.19433 0.21834 0.15467 0.51752 0.29669 0.51754 0.27946 0.50950 0.27684 0.51739 0.30031 0.51251 0.29830 0.51224 0.26395 0.51456 0.28216 0.51349 0.29986 0.51516 0.28944 0.51093 0.26708 0.50975 0.26291 0.50901 0.26842 0.51218 0.26567 0.50945 0.26426 0.51008 0.26489 0.50975 0.29407 0.51391 0.26373 0.50916 0.28898 0.50935 0.26544 0.47863 0.16916 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 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 H -0.346859 -0.469097 -0.027442 -0.100646 -0.390057 -0.420338 -0.404770 -0.390117 0.339743 -0.733623 -0.698729 -0.684346 0.185793 0.202998 0.213660 0.182301 0.189191 0.223809 0.203281 0.186647 0.195407 0.221991 0.227342 0.222562 0.222143 0.226290 0.225032 0.196174 0.222360 0.201866 0.225219 0.352215 0.00000 -7.70650945e-01 -8.56775652e-01 5.01553646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9588 -2.1777 1.2748 3.1944 -73.4512 -78.4958 -74.5532 -2.8900 2.7439 1.1123 2.0488 -2.9957 0.9469 -2.8900 2.7439 1.1123 -19.2169 13.2706 -6.7908 -8.6874 -3.5549 3.8355 -2.3587 8.1621 -1.5733 6.4267 -2317.6163 -673.1481 -376.2812 41.7551 -1.1213 18.2897 -10.3525 -10.5038 -17.1109 -525.5093 -468.9377 -170.6764 4.3786 6.6129 1.1009 0 -542.7876873 5.411E-9 3.961E-5 1.52326,-2.2272362,0.7039762,-2.1486509,2.0400098,0.8269487 C01 [X(C10H20O2)] -0.7706509 -0.8567757 0.5015536 @ 0.000050354 0.000152290 -0.000010413 0.000023592 -0.000061154 0.000102301 0.000096700 -0.000132482 0.000037045 0.000011576 0.000119588 -0.000128306 -0.000037112 -0.000004203 -0.000023199 0.000016635 -0.000000830 0.000045002 0.000018804 0.000010665 0.000015301 -0.000005808 -0.000031270 -0.000029594 -0.000078430 -0.000095329 -0.000071327 -0.000029188 -0.000016999 0.000068494 -0.000026168 0.000046102 0.000036286 -0.000048462 0.000035914 0.000004659 -0.000010285 0.000008442 0.000009402 0.000005268 -0.000011096 0.000003990 0.000003839 -0.000007286 0.000015651 0.000013544 -0.000013484 -0.000006819 -0.000009404 -0.000013869 -0.000015297 0.000013264 -0.000021016 -0.000005003 -0.000007076 -0.000010308 -0.000010021 -0.000003873 -0.000001561 -0.000017358 0.000002050 -0.000020123 -0.000004753 -0.000010373 -0.000016442 0.000015929 -0.000007214 0.000001940 -0.000011183 0.000019043 0.000028306 -0.000001696 -0.000002419 0.000007061 0.000003505 0.000016568 0.000007561 0.000008983 0.000004244 0.000007010 -0.000003579 0.000004852 0.000014840 0.000000248 0.000001923 -0.000031539 -0.000000073 0.000014003 0.000025928 0.000004079 -0.000009686 0.000006150 -0.000005369 -0.000030760 0.000017194 -0.000026885 152.1058 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000102913 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25140.inp" -scrdir="/scratch/" chk=000102913-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 000102913 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000267 0.000084 0.057114 0.020512 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.935862e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 797.5904669642 160 368 160 48 48 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 32 32 32 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 0 152.1058 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.711186 0.000000 1.480997 2.469824 0.000000 2.364326 1.472871 1.549458 0.000000 2.542714 3.047195 1.544502 2.562074 0.000000 3.774430 2.428598 2.566213 1.537318 2.989625 0.000000 3.884380 3.623965 2.545936 2.976330 1.550346 2.543616 0.000000 4.295856 3.013789 2.989382 2.555054 2.552358 1.545635 1.545711 0.000000 1.500426 4.177092 2.603454 3.805670 3.296946 5.122954 4.750418 5.498455 0.000000 2.522266 5.124680 2.973351 4.338393 3.638353 5.405379 4.836142 5.788703 1.543959 0.000000 2.376526 4.778448 3.756663 4.587627 4.694973 6.054488 6.129966 6.668481 1.543207 2.537586 0.000000 2.493755 4.712280 3.389675 4.651940 3.406599 5.852894 4.931847 5.852029 1.548155 2.556215 2.533978 0.000000 2.135623 3.414470 1.111441 2.171105 2.183234 2.862992 2.830918 3.419626 2.853733 2.628355 3.990715 3.859862 0.000000 2.587312 2.117572 2.163767 1.111572 3.500573 2.187275 3.954009 3.515649 3.942714 4.387970 4.418399 5.065895 2.428469 0.000000 2.719595 2.747266 2.168886 2.839462 1.106803 3.381871 2.185478 2.813672 3.534599 4.257492 4.800438 3.329488 3.087615 3.848141 0.000000 2.881118 4.052078 2.190340 3.520723 1.106019 3.993805 2.187354 3.509049 3.106473 3.192005 4.629616 2.969111 2.500292 4.330980 1.787918 0.000000 4.166217 3.382616 2.871579 2.163927 3.429481 1.109441 2.838503 2.188062 5.367718 5.343943 6.311706 6.251323 2.723192 2.449948 4.088212 4.258920 0.000000 4.513683 2.598176 3.502464 2.154376 3.976255 1.105535 3.509376 2.196866 5.948309 6.348864 6.714870 6.699312 3.859027 2.529575 4.179572 5.026536 1.784154 0.000000 4.708136 4.411206 3.503193 3.992298 2.185435 3.509316 1.106781 2.194013 5.430154 5.529869 6.870365 5.324741 3.829222 5.016022 2.514865 2.509499 3.844171 4.361142 0.000000 4.238612 4.341645 2.817741 3.362865 2.188786 2.812921 1.111042 2.182552 4.963268 4.703606 6.355285 5.327193 2.648305 4.139910 3.101389 2.510360 2.654716 3.836779 1.779288 0.000000 5.360656 4.003971 3.997554 3.509580 3.516694 2.186446 2.193217 1.106884 6.532849 6.693053 7.723625 6.888024 4.253550 4.348225 3.824460 4.355226 2.501882 2.551501 2.535355 2.514602 0.000000 4.436729 2.707907 3.378389 2.831544 2.809867 2.170491 2.179262 1.106416 5.687216 6.237590 6.785171 5.856429 4.077782 3.861317 2.617763 3.815614 3.090495 2.488897 2.519803 3.094766 1.785210 0.000000 2.751809 5.167849 3.070228 4.192843 4.075039 5.220739 5.091027 5.860575 2.196627 1.104786 2.791236 3.520499 2.462520 3.992731 4.796297 3.838695 5.000301 6.101522 5.927380 4.822383 6.709657 6.417981 0.000000 3.465235 6.139290 4.057582 5.426514 4.591896 6.508968 5.808052 6.844930 2.176218 1.105149 2.768630 2.819493 3.717646 5.441242 5.142979 3.988831 6.429257 7.452806 6.407954 5.649833 7.739574 7.271058 1.787697 0.000000 2.870293 5.187401 2.813923 4.307227 3.093743 5.121951 4.124729 5.271772 2.210827 1.104698 3.514389 2.803103 2.368336 4.563488 3.867241 2.451840 5.008771 6.156609 4.719205 3.893869 6.094564 5.799277 1.796316 1.782224 0.000000 2.564558 4.480127 4.044747 4.630355 4.916198 6.152268 6.373986 6.748695 2.183538 3.496436 1.104154 2.783454 4.527516 4.505302 4.783842 5.002208 6.578844 6.688618 7.080355 6.766234 7.837706 6.693549 3.782384 3.797276 4.363129 0.000000 2.636519 4.858318 3.860562 4.483864 5.067558 5.926830 6.364451 6.767593 2.188164 2.756008 1.103734 3.499293 3.906312 4.057385 5.311259 5.116865 6.058121 6.519744 7.224939 6.473157 7.775831 6.988542 2.551632 3.078334 3.789587 1.787114 0.000000 3.369960 5.845178 4.685889 5.643886 5.480402 7.079435 6.943314 7.618871 2.194319 2.832059 1.105232 2.779670 4.823641 5.489591 5.594786 5.229022 7.289747 7.783736 7.610029 7.119345 8.665951 7.747617 3.203473 2.610161 3.838200 1.793356 1.797353 0.000000 2.840061 4.770090 3.252701 4.623420 2.810182 5.595532 4.236072 5.339627 2.209267 2.799131 3.507960 1.102440 3.700246 5.223635 2.791602 2.146627 5.977252 6.519177 4.472154 4.636045 6.308920 5.378199 3.813507 3.161114 2.593053 3.803068 4.364204 3.796260 0.000000 3.451709 5.789546 4.392633 5.695610 4.414290 6.905506 5.901074 6.908075 2.192917 2.845148 2.770917 1.106217 4.713308 6.026570 4.383788 3.819978 7.236395 7.769664 6.235291 6.209072 7.922751 6.940269 3.858361 2.660072 3.190123 3.127467 3.786274 2.557104 1.788250 0.000000 2.674837 4.409420 3.701664 4.696071 3.685028 5.952356 5.214141 5.931799 2.185196 3.509055 2.779274 1.104026 4.411393 5.151724 3.278871 3.495170 6.521421 6.674276 5.568815 5.796864 7.004211 5.736131 4.355785 3.833392 3.804037 2.571837 3.791573 3.130724 1.788236 1.792608 0.000000 2.165201 0.994623 2.490167 1.985109 3.171975 3.266349 4.115433 3.808377 3.529400 4.684551 3.968112 4.026765 3.489502 2.412755 2.774907 4.010365 4.112131 3.543174 4.868821 4.822429 4.859099 3.499969 4.814076 5.616777 4.904915 3.554997 4.149067 5.016925 4.266892 5.062315 3.621892 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:10,11,12,8,7,6,5,4,3,9,2,1/E:(1,2,3)/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s9;s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6449161 0.5501340 0.4918075 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= 6328 NPrTT= 31188 LenC2= 6057 LenP2D= 20606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.84D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.459366951651 -542.547497674933 -0.088130723283 -542.777089297815 -0.229591622881 -542.782963530654 -0.005874232839 -542.787348924513 -0.004385393859 -542.787425990039 -0.000077065526 -542.787437060167 -0.000011070128 -542.787438356015 -0.000001295849 -542.787650308661 -0.000211952646 -542.787650676418 -0.000000367757 -542.787650666385 0.000000010033 -542.787650693261 -0.000000026876 -542.787650694373 -0.000000001113 -542.787650694566 -0.000000000193 -542.787650694577 -0.000000000011 -542.787650695 15 5.399412785563e+02 -2.860277420292e+03 9.799580240774e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049463. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.03D+02 2.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 8.01D+00 3.44D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.11D-02 1.25D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.41D-06 1.05D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.07D-10 8.24D-07. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 4.00D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.179 -1.204 105.164 -2.114 -0.543 99.951 186.761 1.259 167.865 -2.052 5.287 169.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526S 2017-07-30T10:49:08.000+02:00 -18.75368 -18.73453 -9.96236 -9.94176 -9.93516 -9.89148 -9.88909 -9.88698 -9.88462 -9.88346 -9.88218 -9.88084 -0.92498 -0.89707 -0.74301 -0.71940 -0.66332 -0.64962 -0.62577 -0.61894 -0.55131 -0.53823 -0.49165 -0.48393 -0.43813 -0.43156 -0.42747 -0.40068 -0.39256 -0.38734 -0.36991 -0.35677 -0.35160 -0.34649 -0.34033 -0.33232 -0.32655 -0.32236 -0.30547 -0.30367 -0.29944 -0.28853 -0.27540 -0.26790 -0.25131 -0.24869 -0.20411 -0.19516 0.04871 0.07003 0.08454 0.09664 0.10625 0.11213 0.11256 0.11972 0.12227 0.12557 0.13143 0.13896 0.15612 0.15820 0.15980 0.16813 0.16900 0.17376 0.17825 0.18491 0.18635 0.19829 0.20236 0.20560 0.20910 0.22025 0.22684 0.23263 0.23808 0.24523 0.24674 0.25652 0.27204 0.28032 0.28265 0.30050 0.31652 0.31874 0.32702 0.34313 0.36094 0.37069 0.37390 0.38254 0.38529 0.39738 0.40929 0.41500 0.43301 0.43832 0.44805 0.45635 0.46901 0.47880 0.48439 0.51010 0.53118 0.54580 0.58092 0.64397 0.65327 0.69636 0.73969 0.75846 0.80532 0.84303 0.86328 0.89973 0.91523 0.93699 0.95468 0.97006 0.97617 0.98339 1.01194 1.02273 1.04004 1.04979 1.06449 1.07727 1.08361 1.10689 1.12409 1.13476 1.14324 1.15080 1.16531 1.18414 1.19161 1.21507 1.23376 1.27834 1.28879 1.29010 1.32981 1.35393 1.43025 1.45057 1.75112 1.83385 22.43879 22.49917 22.58753 22.60676 22.62397 22.63695 22.64452 22.66614 22.68386 22.69537 41.54339 41.58673 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 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 H -0.346872 -0.469112 -0.027046 -0.100770 -0.390162 -0.420270 -0.404665 -0.390184 0.339580 -0.733577 -0.698542 -0.684510 0.185693 0.203018 0.213633 0.182319 0.189146 0.223792 0.203267 0.186602 0.195422 0.221985 0.227356 0.222568 0.222145 0.226233 0.224999 0.196140 0.222401 0.201927 0.225270 0.352215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.346872 -0.116897 0.158648 0.102248 0.005789 -0.007332 -0.014796 0.027223 0.339580 -0.061508 -0.051170 -0.034912 0.00000 7.37656660e-01 8.47747191e-01 5.63007928e-01 1.35178585e+02 -1.20426644e+00 1.05164445e+02 -2.11444061e+00 -5.42995159e-01 9.99510622e+01 -17.5935 -8.2282 -0.0009 -0.0009 -0.0006 6.4821 39.2606 68.5501 113.7811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6060 68.4469 113.7313 141.6045 170.0358 181.5024 235.7639 239.0497 250.7171 269.7543 283.4809 297.0101 339.6406 362.5198 369.1868 426.3999 438.3557 456.6557 490.2441 533.9440 549.1881 661.9660 730.1287 775.8066 801.8910 825.3666 851.7157 887.0161 901.3088 909.4847 914.3970 942.2387 943.9578 973.0838 1009.5894 1017.2645 1025.4913 1044.4309 1060.3916 1100.2778 1112.0779 1122.9318 1181.0498 1199.0378 1226.4692 1240.8432 1243.9157 1253.6135 1264.5579 1290.6228 1314.4676 1319.0512 1334.9541 1344.9238 1351.0352 1363.0617 1370.5265 1374.8350 1386.3439 1397.5477 1446.9637 1448.7628 1459.2027 1462.6288 1464.2963 1467.6872 1471.8986 1475.4623 1478.0769 1493.1108 2948.9744 2958.6945 2964.9080 2981.1337 2983.1426 2985.1036 2990.4968 2992.4868 2993.2525 3031.3962 3046.7901 3055.1458 3061.3941 3077.0766 3080.0251 3082.6230 3091.0345 3095.2602 3105.3389 3508.2456 3.0141 3.2137 3.3312 4.0034 1.1529 1.9821 1.7768 1.4638 1.1753 2.2355 2.7637 2.2703 2.6638 2.1836 2.2461 2.6825 2.4258 2.2292 1.3132 2.5140 2.6508 2.5471 3.7470 2.4309 2.1700 2.3801 2.5167 2.3602 1.6412 1.6641 1.5690 1.2487 2.4739 2.6929 3.2795 1.4097 1.4892 1.9069 1.5655 1.5734 1.4176 2.2884 2.0795 1.4825 1.2148 2.9979 1.2955 1.6896 1.7681 1.2696 1.3158 1.3249 1.3907 1.4502 1.5176 1.4099 1.2390 1.2346 1.6838 1.2107 1.0548 1.0870 1.0821 1.0489 1.0546 1.0810 1.0808 1.0576 1.0741 1.0535 1.0815 1.0652 1.0787 1.0387 1.0647 1.0362 1.0398 1.0588 1.0613 1.0949 1.0979 1.1024 1.1028 1.0988 1.0991 1.1005 1.0988 1.1000 1.0988 1.0645 0.0026 0.0089 0.0254 0.0473 0.0196 0.0385 0.0582 0.0493 0.0435 0.0958 0.1309 0.1180 0.1810 0.1691 0.1804 0.2874 0.2746 0.2739 0.1859 0.4223 0.4711 0.6576 1.1769 0.8620 0.8221 0.9553 1.0757 1.0941 0.7855 0.8110 0.7729 0.6532 1.2988 1.5023 1.9695 0.8595 0.9227 1.2256 1.0371 1.1223 1.0329 1.7002 1.7090 1.2557 1.0767 2.7195 1.1810 1.5645 1.6659 1.2460 1.3395 1.3581 1.4602 1.5455 1.6321 1.5434 1.3712 1.3749 1.9067 1.3933 1.3012 1.3442 1.3575 1.3221 1.3323 1.3720 1.3796 1.3566 1.3825 1.3838 5.5413 5.4937 5.5867 5.4388 5.5826 5.4401 5.4790 5.5865 5.6025 5.9281 6.0049 6.0628 6.0894 6.1296 6.1433 6.1615 6.1856 6.2092 6.2432 7.7190 0.1362 0.8276 1.3669 2.1904 0.0263 1.0796 1.7153 0.2935 0.4890 0.2512 1.4738 2.2914 3.5191 3.5053 0.5457 5.5669 4.6680 8.5780 109.5839 39.8002 5.1100 7.5194 7.8555 2.9892 7.0748 10.1221 8.6160 13.0278 1.0071 9.8576 8.9768 1.2473 23.3643 55.7296 104.8811 1.3577 11.5321 14.5957 4.7769 4.8733 22.2206 3.8949 132.9586 2.9279 26.0886 28.0543 5.8842 4.0807 25.5934 1.7920 0.2147 9.3741 2.1076 3.3251 3.3994 11.6435 46.2775 30.8807 22.0066 18.8948 4.5512 9.5346 9.9519 1.2495 4.2367 6.3176 7.8792 13.1527 6.1669 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