Gaussian 09 GINC-KIMIK2075 CBGUSER 000273838 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31352.inp" -scrdir="/scratch/" chk=000273838.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273838 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 4 5 12 26 12 7 9 13 8 10 14 7 8 12 15 16 17 18 19 11 20 21 11 22 23 24 25 1.4417 1.4417 1.3804 0.9929 1.2065 1.5403 1.5378 1.1153 1.5403 1.5378 1.1153 1.537 1.537 1.5158 1.1287 1.1048 1.1119 1.1119 1.1048 1.534 1.1092 1.1046 1.534 1.1046 1.1092 1.1127 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 7 7 9 1 1 1 8 8 10 7 7 7 8 8 12 4 4 4 6 6 16 5 5 5 6 6 18 4 4 4 11 11 20 5 5 5 11 11 22 9 9 9 10 10 24 2 2 3 1 2 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 5 26 7 9 13 9 13 13 8 10 14 10 14 14 8 12 15 12 15 15 6 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 6 6 113.0396 113.061 109.2929 109.626 101.2204 114.9524 110.1696 110.6952 109.2903 109.6277 101.221 114.9526 110.1704 110.6945 111.7798 109.1284 108.9483 109.1221 108.9471 108.869 111.6561 110.3614 108.2264 110.4915 109.4421 106.4987 111.6566 108.2233 110.3629 109.4423 110.4862 106.5051 112.6629 108.0912 110.3182 109.0768 110.22 106.2356 112.6628 110.317 108.0923 110.2197 109.0773 106.2358 111.9151 109.6666 109.7491 109.6663 109.7497 105.9166 119.379 109.1843 131.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 26 26 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 8 8 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 5 5 5 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 9 13 8 10 14 3 6 6 16 17 6 16 17 6 16 17 11 20 21 11 20 21 11 20 21 6 18 19 6 18 19 6 18 19 11 22 23 11 22 23 11 22 23 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 2 3 2 3 2 3 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 25 63.7787 -63.0456 -179.9976 -63.7798 63.0441 179.9963 0.0028 -179.9995 -54.2085 -177.515 66.3088 69.5284 -53.7781 -169.9543 -164.5866 72.1069 -44.0692 52.9237 -67.6741 176.5658 -70.6363 168.7658 53.0057 163.7506 43.1528 -72.6073 54.2127 -66.3033 177.5139 -69.5246 169.9595 53.7766 164.5906 44.0746 -72.1082 -52.9198 -176.5606 67.6791 70.6384 -53.0023 -168.7626 -163.748 72.6113 -43.149 47.6565 170.8891 -72.1472 168.4511 -68.3163 48.6474 -72.7987 50.4339 167.3976 -47.6592 72.1412 -170.8904 -168.4574 -48.657 68.3114 72.7967 -167.4029 -50.4345 118.7738 -61.2289 -118.8204 61.1769 -0.0258 179.9715 -45.2163 76.7221 -167.3183 74.8148 -163.2469 -47.2873 -168.9128 -46.9744 68.9852 45.2139 -76.7247 167.3156 168.9086 46.97 -68.9898 -74.8186 163.2428 47.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4854 LenP2D= 17242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.96D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00452 0.00516 0.00555 0.00666 0.01014 0.01951 0.02028 0.02413 0.02830 0.03694 0.03726 0.04032 0.04084 0.04313 0.04460 0.04464 0.04642 0.05045 0.05073 0.05076 0.05398 0.05455 0.05600 0.06214 0.07066 0.07131 0.07653 0.08061 0.08171 0.08183 0.08303 0.08435 0.08473 0.08753 0.09236 0.10079 0.12217 0.14253 0.15551 0.16104 0.16590 0.19405 0.22416 0.23553 0.25531 0.26268 0.26332 0.27319 0.27876 0.28237 0.28490 0.28510 0.29030 0.30405 0.31284 0.32042 0.32151 0.32339 0.32396 0.32651 0.32682 0.32940 0.33039 0.33155 0.33166 0.33179 0.33678 0.33883 0.36686 0.45566 0.48956 0.94116 RFO step: Lambda=-6.67449131D-08. 1 2 0.00031091 0.00000012 0.00000087 0.00000086 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 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 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 2.80662 2.80676 2.65755 1.88364 2.36379 2.92730 2.92754 2.08845 2.92586 2.92757 2.08860 2.94574 2.94543 2.87191 2.07935 2.09209 2.09052 2.09041 2.09214 2.93149 2.09262 2.09323 2.93255 2.09324 2.09256 2.08733 2.09108 1.91829 1.90301 1.91134 1.90952 1.80772 2.04005 1.88316 1.89755 1.91072 1.91069 1.80712 2.04049 1.88307 1.89709 1.92188 1.91070 1.92729 1.91065 1.92643 1.86602 1.97658 1.91627 1.87929 1.92302 1.88592 1.87954 1.97561 1.87960 1.91614 1.88632 1.92302 1.88002 1.98265 1.86390 1.91602 1.89825 1.92982 1.86850 1.98293 1.91575 1.86467 1.92958 1.89791 1.86830 1.94464 1.92784 1.90722 1.92772 1.90655 1.84716 2.12197 1.94902 2.21220 1.12389 -1.13300 3.12919 -1.12643 1.13143 -3.13107 0.00030 -3.14150 -0.97075 -3.12833 1.11322 1.21255 -0.94503 -2.98666 -2.92714 1.19847 -0.84316 0.94910 -1.14350 3.11980 -1.23512 2.95546 0.93558 2.91202 0.81941 -1.20047 0.97537 -1.10873 3.13215 -1.20935 2.98974 0.94743 2.93070 0.84661 -1.19570 -0.94536 -3.11574 1.14752 1.23937 -0.93101 -2.95093 -2.90793 1.20487 -0.81505 0.80839 2.96226 -1.27178 2.90980 -1.21951 0.82964 -1.32346 0.83041 2.87956 -0.81060 1.26963 -2.96359 -2.91205 -0.83182 1.21815 1.32175 -2.88120 -0.83124 2.08963 -1.05218 -2.08531 1.05606 0.00163 -3.14018 -0.76323 1.38624 -2.87169 1.30977 -2.82394 -0.79869 -2.92646 -0.77699 1.24827 0.76127 -1.38827 2.87013 2.92416 0.77462 -1.25016 -1.31266 2.82099 0.79620 0.00003 0.00003 -0.00013 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00012 -0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00003 0.00000 0.00026 0.00001 0.00001 -0.00008 0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00008 0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00007 0.00003 -0.00009 0.00008 -0.00002 0.00013 0.00001 -0.00006 0.00006 -0.00012 -0.00003 0.00000 0.00013 0.00008 -0.00006 -0.00012 -0.00005 -0.00001 0.00014 0.00007 -0.00004 -0.00011 -0.00004 0.00013 -0.00001 -0.00005 0.00006 -0.00011 0.00006 0.00002 -0.00003 0.00003 -0.00004 -0.00006 0.00015 -0.00007 -0.00006 0.00000 -0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 0.00006 0.00002 0.00002 0.00009 0.00005 0.00005 0.00012 -0.00001 -0.00005 0.00001 -0.00004 -0.00009 -0.00003 -0.00010 -0.00015 -0.00009 0.00003 -0.00004 0.00003 -0.00001 -0.00008 -0.00001 -0.00003 -0.00011 -0.00003 0.00004 0.00002 0.00008 0.00007 0.00006 0.00012 0.00013 0.00012 0.00018 0.00005 0.00015 0.00001 0.00012 0.00022 0.00008 0.00020 0.00031 0.00017 -0.00006 -0.00003 -0.00016 -0.00013 -0.00010 -0.00024 -0.00020 -0.00017 -0.00030 0.00014 0.00007 0.00019 0.00011 0.00015 0.00007 0.00003 0.00013 0.00005 0.00003 0.00013 0.00005 -0.00008 0.00002 -0.00006 -0.00004 -0.00014 -0.00006 0.00007 -0.00003 0.00005 -0.00005 -0.00015 -0.00007 0.00011 0.00011 -0.00023 -0.00003 0.00005 -0.00012 -0.00004 0.00001 -0.00013 -0.00004 0.00001 -0.00004 0.00000 0.00005 0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00006 0.00002 0.00017 -0.00003 -0.00007 0.00014 0.00005 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0.00008 0.00012 0.00014 0.00008 0.00012 -0.00016 -0.00009 -0.00013 -0.00018 -0.00011 -0.00014 -0.00020 -0.00014 -0.00017 0.00010 0.00010 -0.00035 -0.00006 0.00003 -0.00012 -0.00004 -0.00004 -0.00013 -0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00006 0.00002 0.00002 0.00005 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 0.00004 0.00003 0.00002 0.00043 -0.00002 -0.00007 0.00007 0.00008 -0.00003 -0.00004 -0.00004 -0.00004 0.00006 0.00008 -0.00003 -0.00003 -0.00001 0.00001 -0.00004 -0.00006 -0.00014 0.00025 -0.00001 0.00014 0.00003 -0.00009 0.00005 -0.00013 -0.00005 0.00000 0.00016 0.00008 -0.00009 -0.00011 0.00000 -0.00001 0.00015 0.00007 -0.00015 -0.00006 0.00003 0.00015 0.00000 -0.00016 0.00004 -0.00006 0.00013 -0.00004 -0.00002 -0.00002 -0.00005 0.00000 0.00019 0.00002 -0.00021 -0.00007 -0.00011 -0.00008 0.00001 0.00006 0.00003 0.00000 -0.00012 -0.00001 0.00001 0.00006 -0.00005 -0.00004 0.00002 -0.00006 -0.00005 0.00001 -0.00004 -0.00012 -0.00012 -0.00002 -0.00010 -0.00010 -0.00002 -0.00009 -0.00009 0.00011 0.00004 0.00008 0.00014 0.00007 0.00012 0.00015 0.00008 0.00012 0.00016 0.00023 0.00023 0.00013 0.00020 0.00020 0.00013 0.00020 0.00020 0.00016 0.00027 0.00009 0.00008 0.00020 0.00002 0.00037 0.00049 0.00031 -0.00021 -0.00018 -0.00031 -0.00017 -0.00015 -0.00028 -0.00036 -0.00034 -0.00047 0.00093 0.00080 0.00089 0.00076 0.00083 0.00070 0.00015 0.00019 0.00015 0.00018 0.00022 0.00018 0.00006 0.00010 0.00006 -0.00020 -0.00023 -0.00018 -0.00011 -0.00014 -0.00009 -0.00025 -0.00028 -0.00023 2.80672 2.80686 2.65720 1.88359 2.36382 2.92717 2.92750 2.08841 2.92573 2.92752 2.08856 2.94570 2.94543 2.87192 2.07936 2.09215 2.09053 2.09043 2.09219 2.93147 2.09264 2.09326 2.93255 2.09327 2.09258 2.08737 2.09111 1.91831 1.90344 1.91132 1.90945 1.80778 2.04014 1.88313 1.89751 1.91068 1.91065 1.80718 2.04058 1.88305 1.89706 1.92187 1.91071 1.92725 1.91059 1.92628 1.86627 1.97658 1.91641 1.87932 1.92293 1.88596 1.87941 1.97557 1.87960 1.91630 1.88640 1.92293 1.87991 1.98265 1.86388 1.91617 1.89832 1.92968 1.86844 1.98296 1.91590 1.86468 1.92942 1.89795 1.86824 1.94476 1.92781 1.90720 1.92770 1.90649 1.84715 2.12216 1.94904 2.21199 1.12382 -1.13311 3.12912 -1.12642 1.13149 -3.13104 0.00030 3.14157 -0.97076 -3.12833 1.11328 1.21250 -0.94507 -2.98664 -2.92720 1.19842 -0.84316 0.94906 -1.14362 3.11969 -1.23514 2.95536 0.93549 2.91200 0.81931 -1.20056 0.97548 -1.10869 3.13223 -1.20920 2.98981 0.94754 2.93086 0.84669 -1.19558 -0.94520 -3.11551 1.14775 1.23950 -0.93081 -2.95074 -2.90781 1.20507 -0.81486 0.80854 2.96253 -1.27168 2.90988 -1.21932 0.82966 -1.32309 0.83090 2.87987 -0.81081 1.26945 -2.96391 -2.91222 -0.83196 1.21787 1.32139 -2.88154 -0.83171 2.09056 -1.05138 -2.08442 1.05682 0.00246 -3.13948 -0.76308 1.38642 -2.87155 1.30995 -2.82373 -0.79851 -2.92640 -0.77689 1.24832 0.76107 -1.38850 2.86995 2.92405 0.77449 -1.25026 -1.31291 2.82071 0.79597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000014 0.001979 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.853200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 4 5 12 26 12 7 9 13 8 10 14 7 8 12 15 16 17 18 19 11 20 21 11 22 23 24 25 1.4852 1.4853 1.4063 0.9968 1.2509 1.5491 1.5492 1.1052 1.5483 1.5492 1.1052 1.5588 1.5587 1.5197 1.1003 1.1071 1.1063 1.1062 1.1071 1.5513 1.1074 1.1077 1.5518 1.1077 1.1073 1.1046 1.1066 -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 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 4 12 1 1 1 7 7 9 1 1 1 8 8 10 7 7 7 8 8 12 4 4 4 6 6 16 5 5 5 6 6 18 4 4 4 11 11 20 5 5 5 11 11 22 9 9 9 10 10 24 2 2 3 1 2 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 5 26 7 9 13 9 13 13 8 10 14 10 14 14 8 12 15 12 15 15 6 16 17 16 17 17 6 18 19 18 19 19 11 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 3 6 6 109.9101 109.0345 109.5118 109.4075 103.5745 116.8865 107.8971 108.7213 109.476 109.4747 103.5403 116.9117 107.8921 108.6952 110.1156 109.4749 110.4257 109.4723 110.3762 106.9149 113.2499 109.7942 107.6752 110.181 108.0552 107.6897 113.1943 107.6931 109.7865 108.0783 110.1807 107.7173 113.5973 106.7934 109.78 108.7619 110.5708 107.0572 113.6134 109.7645 106.8379 110.5568 108.7425 107.0456 111.4195 110.4571 109.2758 110.4501 109.237 105.8343 121.5799 111.6707 126.7495 -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 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 5 5 5 4 4 4 26 26 1 1 1 9 9 9 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 10 10 10 14 14 14 1 1 1 8 8 8 14 14 14 8 8 8 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 8 8 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 5 5 5 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 9 13 8 10 14 3 6 6 16 17 6 16 17 6 16 17 11 20 21 11 20 21 11 20 21 6 18 19 6 18 19 6 18 19 11 22 23 11 22 23 11 22 23 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 19 2 3 2 3 2 3 10 24 25 10 24 25 10 24 25 9 24 25 9 24 25 9 24 64.3944 -64.9158 179.2895 -64.5399 64.8264 -179.3969 0.0174 180.0055 -55.6201 -179.2403 63.7827 69.474 -54.1461 -171.1231 -167.7127 68.6671 -48.3098 54.3796 -65.518 178.7516 -70.7669 169.3354 53.6051 166.8463 46.9486 -68.7817 55.8846 -63.5253 179.4588 -69.2905 171.2996 54.2837 167.917 48.5071 -68.5088 -54.1652 -178.5187 65.7482 71.0105 -53.343 -169.0761 -166.6124 69.0341 -46.699 46.3172 169.7249 -72.8674 166.7193 -69.8729 47.5348 -75.8287 47.5791 164.9868 -46.4442 72.7442 -169.8014 -166.8479 -47.6595 69.7948 75.731 -165.0806 -47.6263 119.727 -60.2856 -119.4793 60.5081 0.0935 -179.9191 -43.73 79.4255 -164.5359 75.0445 -161.8 -45.7615 -167.6737 -44.5182 71.5203 43.6177 -79.5418 164.4464 167.5422 44.3827 -71.6291 -75.2097 161.6308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.239637 0.000000 4.690510 2.234947 0.000000 1.441730 4.751033 4.494069 0.000000 1.441726 4.751241 4.493791 2.405023 0.000000 2.880102 2.361814 2.484715 2.546048 2.546056 0.000000 2.432796 3.427405 3.098893 1.540290 2.914432 1.537041 0.000000 2.432758 3.427714 3.098427 2.914397 1.540295 1.537037 2.545218 0.000000 2.435736 5.156255 5.506946 1.537811 2.911886 3.191943 2.595358 3.634087 0.000000 2.435763 5.156416 5.506679 2.911905 1.537817 3.191922 3.634088 2.595370 2.542289 0.000000 2.891128 4.814713 5.535776 2.556578 2.556583 3.051061 3.219370 3.219401 1.534043 1.534046 0.000000 4.192254 1.380356 1.206480 3.858619 3.858571 1.515803 2.487383 2.487283 4.618304 4.618230 4.496760 0.000000 1.987045 5.601644 5.093052 1.115337 3.286599 3.497275 2.191157 3.862111 2.195704 3.863227 3.506319 4.637737 0.000000 1.987048 5.601943 5.092664 3.286604 1.115335 3.497293 3.862167 2.191169 3.863192 2.195698 3.506311 4.637684 3.974090 0.000000 3.403118 2.346284 3.327037 2.897527 2.897501 1.128668 2.182435 2.182417 2.964238 2.964174 2.476830 2.162901 3.938635 3.938603 0.000000 3.392014 3.413339 3.467674 2.185701 3.898108 2.184496 1.104808 3.499399 2.816507 4.352600 3.572006 2.808131 2.614437 4.904089 2.459399 0.000000 2.720789 3.813615 2.785518 2.163400 3.377684 2.176392 1.111946 2.890821 3.520642 4.416711 4.233132 2.635283 2.405729 4.111669 3.097292 1.776172 0.000000 2.720655 3.813984 2.785000 3.377555 2.163367 2.176395 2.890774 1.111950 4.416631 3.520636 4.233122 2.635229 4.111491 2.405726 3.097291 3.908046 2.797513 0.000000 3.392018 3.413772 3.466910 3.898095 2.185742 2.184443 3.499379 1.104831 4.352621 2.816541 3.572055 2.807906 4.904062 2.614495 2.459307 4.331691 3.908070 1.776267 0.000000 2.732830 6.254622 6.486810 2.157464 3.387377 4.209128 3.515942 4.424831 1.109230 2.905074 2.167019 5.659211 2.403600 4.128693 4.034647 3.768257 4.294251 5.135433 5.146177 0.000000 3.392988 5.128608 5.706087 2.182808 3.890954 3.534475 2.809482 4.344304 1.104594 3.491007 2.178242 4.781621 2.622428 4.901083 3.158263 2.578704 3.773204 5.128833 5.033505 1.770776 0.000000 3.393000 5.128811 5.705577 3.890943 2.182803 3.534379 4.344246 2.809454 3.491003 1.104600 2.178244 4.781427 4.901093 2.622435 3.158101 5.033433 5.128851 3.773199 2.578687 3.920245 4.313822 0.000000 2.732918 6.254774 6.486580 3.387464 2.157480 4.209130 4.424886 3.515953 2.905112 1.109225 2.167023 5.659160 4.128814 2.403587 4.034600 5.146197 5.135585 4.294238 3.768279 2.835705 3.920259 1.770779 0.000000 3.452998 3.886740 4.951530 2.946845 2.946866 2.547208 3.052541 3.052596 2.177227 2.177225 1.112702 3.812769 3.981743 3.981758 1.657235 3.249022 4.123670 4.123704 3.249080 3.075404 2.436310 2.436280 3.075396 0.000000 3.832087 5.657960 6.581886 3.497735 3.497742 4.104316 4.255998 4.256037 2.173640 2.173651 1.106488 5.499458 4.314906 4.314896 3.389109 4.471313 5.289651 5.289653 4.471379 2.420209 2.574383 2.574424 2.420202 1.771356 0.000000 6.108320 0.992866 2.365171 5.635572 5.635739 3.262013 4.230999 4.231234 6.115049 6.115168 5.807264 1.991194 6.421386 6.421637 3.338771 4.154397 4.446501 4.446818 4.154707 7.214169 6.043605 6.043738 7.214286 4.868227 6.639336 0.000000 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0.00273 0.00592 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13232 0.85940 0.94288 0.89099 1.32044 0.97108 1.15205 0.46243 0.13251 0.35216 1.13233 0.85942 0.95255 0.87218 1.06406 1.24733 1.15193 0.27481 0.50240 0.36575 1.13245 0.85921 0.97523 0.82312 1.20552 1.03888 1.16851 0.31715 0.36307 0.31631 1.17442 0.81404 0.74187 0.55978 0.88345 0.85292 0.81697 0.05706 0.11502 0.07037 1.17442 0.81404 0.74189 0.55984 0.88654 0.73785 0.92896 0.05909 0.03322 0.14974 1.17425 0.81403 0.72313 0.59371 0.84423 0.88070 0.92654 0.03945 0.01566 0.09909 1.17426 0.81419 0.72284 0.64217 0.87865 0.86440 0.93416 0.10539 0.12376 0.22697 1.17426 0.81419 0.72286 0.64218 0.87763 0.89777 0.90183 0.10366 0.19420 0.15808 1.17426 0.81425 0.72423 0.61369 0.90941 0.87787 0.88799 0.17928 0.11483 0.11751 1.17426 0.81425 0.72422 0.61376 0.90884 0.89833 0.86811 0.17906 0.16947 0.06335 1.17426 0.81423 0.72232 0.62132 0.92290 0.85957 0.88514 0.23584 0.05688 0.15544 1.17462 0.81372 0.81138 0.23522 0.94159 0.72289 0.79024 0.13571 0.16666 0.09367 0.51606 0.26179 0.51606 0.26181 0.50750 0.23843 0.51370 0.27260 0.50853 0.24825 0.50853 0.24830 0.51369 0.27270 0.51240 0.27316 0.51426 0.28223 0.51425 0.28219 0.51241 0.27313 0.51878 0.27101 0.51553 0.26188 0.47416 0.15185 0.6130 0.8099 2.6478 2.8360 -71.9677 -67.9072 -76.6003 -0.8477 -3.1051 -2.7990 0.1907 4.2512 -4.4419 -0.8477 -3.1051 -2.7990 -32.2693 -11.8373 -1.7921 -3.4309 9.1367 36.2471 -6.0178 0.1308 -4.1660 -1.9779 -1478.6513 -484.1976 -470.9773 -33.5673 -130.9269 3.7718 9.6821 5.4122 -5.8095 -345.2815 -352.8386 -155.2486 1.6170 -4.8399 9.9653 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 0 156.09449999999998 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384273 0.000000 4.656965 2.320523 0.000000 1.485199 4.865581 4.466331 0.000000 1.485274 4.862291 4.467224 2.431932 0.000000 2.970636 2.421943 2.479736 2.595357 2.593750 0.000000 2.478356 3.509978 3.078362 1.549059 2.934568 1.558819 0.000000 2.477240 3.507751 3.079823 2.935071 1.548296 1.558652 2.555486 0.000000 2.476870 5.352370 5.555979 1.549190 2.938361 3.283407 2.640086 3.678318 0.000000 2.477966 5.346799 5.555082 2.938692 1.549201 3.280244 3.675861 2.639802 2.563779 0.000000 2.959521 5.073304 5.658983 2.594322 2.595039 3.185799 3.297975 3.300972 1.551279 1.551840 0.000000 4.259847 1.406316 1.250863 3.900540 3.899432 1.519749 2.513798 2.513621 4.718971 4.716020 4.653299 0.000000 2.048827 5.661424 5.020492 1.105161 3.341979 3.517231 2.161750 3.888578 2.172653 3.900219 3.519840 4.640420 0.000000 2.048484 5.658069 5.023543 3.341723 1.105242 3.516310 3.889217 2.161077 3.898645 2.172383 3.519977 4.640353 4.089958 0.000000 3.535362 2.372861 3.304904 2.982427 2.979298 1.100345 2.199520 2.198740 3.130698 3.125248 2.705301 2.119783 3.981555 3.978369 0.000000 3.437671 3.505343 3.487610 2.187859 3.919878 2.201426 1.107086 3.514144 2.862942 4.397555 3.651384 2.845687 2.553018 4.931041 2.470218 0.000000 2.726932 3.851700 2.709877 2.159626 3.374445 2.173164 1.106254 2.878172 3.547247 4.434453 4.292890 2.631440 2.385617 4.123778 3.080424 1.787100 0.000000 2.723720 3.850992 2.712997 3.372253 2.159155 2.173281 2.877346 1.106197 4.434277 3.547246 4.294466 2.632520 4.119646 2.386323 3.080181 3.900649 2.761809 0.000000 3.436785 3.501139 3.488882 3.921380 2.187108 2.201295 3.514302 1.107112 4.402092 2.863589 3.657210 2.844835 4.931350 2.551108 2.469537 4.353026 3.901009 1.787390 0.000000 2.727159 6.440169 6.493324 2.148849 3.396363 4.284844 3.537610 4.448587 1.107368 2.919954 2.176641 5.737395 2.376966 4.156289 4.200401 3.800225 4.289315 5.123127 5.181113 0.000000 3.436976 5.341048 5.787163 2.188241 3.919963 3.626186 2.859141 4.393599 1.107690 3.517943 2.200220 4.896988 2.566136 4.936601 3.318031 2.636009 3.812724 5.153331 5.090559 1.781247 0.000000 3.437635 5.329201 5.783436 3.918950 2.188057 3.619166 4.388196 2.857030 3.517514 1.107696 2.200541 4.889834 4.936884 2.567336 3.307155 5.082395 5.150816 3.812353 2.634726 3.944153 4.348048 0.000000 2.731080 6.435515 6.493923 3.399736 2.149429 4.283271 4.449291 3.537181 2.921202 1.107334 2.176855 5.735767 4.161998 2.375825 4.196304 5.179945 5.126909 4.289304 3.799060 2.848746 3.944836 1.781092 0.000000 3.565460 4.220148 5.185946 3.014615 3.016243 2.746021 3.187678 3.192593 2.196425 2.196830 1.104565 4.052950 4.011683 4.013513 1.950805 3.377274 4.251136 4.254750 3.386317 3.080950 2.455353 2.454821 3.080765 0.000000 3.867807 5.975190 6.735200 3.521322 3.521388 4.255789 4.339579 4.342023 2.182719 2.182709 1.106553 5.688309 4.306380 4.305402 3.654266 4.569644 5.348395 5.349628 4.574897 2.414050 2.606992 2.607485 2.412804 1.763952 0.000000 6.192529 0.996781 2.389649 5.705410 5.702697 3.286372 4.268757 4.267011 6.293377 6.288389 6.065351 1.971205 6.427573 6.425081 3.361396 4.222292 4.420983 4.420857 4.218660 7.376057 6.253923 6.243006 7.371891 5.216106 6.971929 0.000000 1.6746056 0.6169302 0.6148935 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4839 LenP2D= 17164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.15D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.016426422385 -576.112926181538 -0.096499759153 -576.219126530984 -0.106200349446 -575.500743098012 0.718383432972 -576.207852281047 -0.707109183035 -576.293774685833 -0.085922404785 -576.294350517729 -0.000575831897 -576.294447402749 -0.000096885019 -576.294465270174 -0.000017867425 -576.294572346274 -0.000107076100 -576.294572415753 -0.000000069479 -576.294572562854 -0.000000147101 -576.294572693973 -0.000000131119 -576.294572715330 -0.000000021357 -576.294572716158 -0.000000000828 -576.294572716172 -0.000000000014 -576.294572716196 -0.000000000024 -576.294572716 17 5.740462252381e+02 -2.894296744585e+03 9.702241824164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.41158583e-01 3.18628792e-01 1.04174246e+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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011085665 -0.007186875 -0.022597429 -0.001085960 0.009624578 0.030953018 -0.031638504 -0.018360571 -0.061109388 0.000233151 -0.017703804 0.002550261 0.000657486 0.015955010 -0.007676046 -0.002269213 0.003998686 0.012945953 -0.001214391 -0.012410111 -0.005730565 -0.000721707 0.006958165 -0.011907985 0.006935904 -0.008819415 0.003168645 0.007237310 0.008959120 -0.002387900 -0.002888504 0.004021563 0.012974137 0.028815059 0.013702137 0.045994565 -0.004040126 0.001638043 0.008899684 -0.004018071 0.003832369 0.008194657 -0.014308686 -0.004765435 -0.016520264 0.000191695 -0.000235041 0.001705447 0.001486738 0.002617259 0.001548374 0.001403010 -0.001307402 0.002803914 0.000264728 0.001153047 0.001305879 -0.001002596 0.000645977 -0.001230104 -0.001020559 -0.001553403 0.000921692 -0.000964676 0.001841172 -0.000127150 -0.001007537 -0.001126046 -0.000623398 0.008934746 -0.000003660 0.000714154 0.000149915 -0.000068262 -0.000200533 -0.001214880 -0.001407101 -0.004569617 0.061109388 0.012637238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.306636789033 -576.306720808526 -0.000084019493 -576.306714302962 0.000006505564 -576.306722241459 -0.000007938497 -576.306616625906 0.000105615552 -576.306616612186 0.000000013720 -576.306616815501 -0.000000203315 -576.306617003179 -0.000000187677 -576.306617091360 -0.000000088181 -576.306617091587 -0.000000000227 -576.306617091648 -0.000000000061 -576.306617091647 0.000000000001 -576.306617092 12 5.735228021276e+02 -2.871781424819e+03 9.593404694211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.814029 -18.768862 -18.751579 -10.037152 -9.946891 -9.946869 -9.925518 -9.903264 -9.903230 -9.899018 -9.896570 -9.896490 -1.018069 -0.937909 -0.925744 -0.747896 -0.716350 -0.712272 -0.626637 -0.617742 -0.570338 -0.552642 -0.523379 -0.477470 -0.449178 -0.434060 -0.417300 -0.412042 -0.407289 -0.399049 -0.394062 -0.376273 -0.366661 -0.360313 -0.335072 -0.332704 -0.331786 -0.306185 -0.305955 -0.300098 -0.280906 -0.275990 -0.275258 -0.244674 -0.232073 -0.197347 -0.055485 0.033119 0.058138 0.082483 0.084219 0.101026 0.104342 0.110695 0.119389 0.127681 0.132207 0.148614 0.150890 0.155087 0.166474 0.174722 0.183254 0.184761 0.190514 0.192433 0.201885 0.209343 0.215457 0.227170 0.228413 0.264900 0.271667 0.289925 0.297243 0.298978 0.302299 0.308856 0.325236 0.330667 0.334676 0.368320 0.385119 0.386498 0.391852 0.392190 0.420850 0.424096 0.446127 0.447936 0.465901 0.476404 0.477132 0.494791 0.495911 0.521519 0.553669 0.592030 0.602028 0.605755 0.632796 0.668858 0.671950 0.715802 0.744318 0.805824 0.820885 0.839850 0.865195 0.904933 0.906516 0.936681 0.967565 0.983345 1.005374 1.008592 1.028152 1.029058 1.048130 1.089515 1.101366 1.136958 1.143724 1.156382 1.173589 1.184921 1.198920 1.232360 1.269839 1.336286 1.353899 1.483537 1.518693 1.609680 1.703210 1.739719 22.380257 22.500689 22.546888 22.574142 22.630012 22.658953 22.660448 22.667713 22.686359 41.446751 41.537653 41.560322 29.116222 29.117015 29.117625 15.956364 15.959596 15.959896 15.956613 15.956767 15.956998 15.958244 15.957534 15.957679 2.510345 2.855489 2.370577 1.525806 1.430181 1.466832 1.673547 1.418702 1.612543 1.499998 1.625500 1.100642 1.324309 1.599627 1.428574 1.932142 1.139586 1.268236 1.324706 1.252606 1.415789 1.546789 1.976752 1.216952 1.424883 1.502324 1.342622 1.322737 1.739367 1.283162 2.073805 2.047214 2.265441 2.273062 2.331603 1.600772 1.855943 1.176431 1.224687 0.964564 1.267648 1.184905 1.405527 1.127749 2.050973 1.443855 1.944453 1.267083 1.470477 1.567048 1.006458 1.423431 1.598448 1.436899 1.423881 1.548127 1.535899 1.338289 1.595178 1.333588 1.678922 1.276646 1.728127 1.734260 1.680689 1.575749 2.082305 1.916587 1.471690 1.906043 1.684677 2.166513 2.025291 1.460540 2.523991 2.431291 2.326251 2.111063 1.835080 1.991317 2.024112 2.137787 2.713995 2.088415 2.317355 2.372955 2.013212 2.107038 2.010890 2.336888 1.429931 2.468598 2.625202 2.543914 2.916625 2.798482 2.883617 3.037070 2.974427 2.886847 2.908801 2.875117 2.928855 3.057440 3.148780 2.723032 2.879143 2.690916 2.786199 2.951045 2.773592 2.776412 2.723294 2.792926 2.677582 2.863035 2.865921 2.804224 2.824308 3.183455 3.032960 4.586248 5.242131 5.319035 57.411975 57.413320 57.418168 57.410529 57.400072 57.397381 57.359086 57.389409 57.380742 105.854447 105.842196 105.844089 5.735228021276D+02 PT937.700S 2018-03-12T22:31:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.216259 -0.422757 -0.199439 -0.085915 -0.085602 -0.110776 -0.486797 -0.486653 -0.413329 -0.413650 -0.447917 0.114285 0.222141 0.222129 0.254068 0.213703 0.243223 0.243168 0.213611 0.214437 0.203512 0.203556 0.214467 0.210211 0.222591 0.373992 0.00000 -9.94687 -9.92552 -9.90326 -9.90323 -9.89902 -9.89657 -9.89649 -1.01807 -0.93791 -0.92574 -0.74790 -0.71635 -0.71227 -0.62664 -0.61774 -0.57034 -0.55264 -0.52338 -0.47747 -0.44918 -0.43406 -0.41730 -0.41204 -0.40729 -0.39905 -0.39406 -0.37627 -0.36666 -0.36031 -0.33507 -0.33270 -0.33179 -0.30618 -0.30596 -0.30010 -0.28091 -0.27599 -0.27526 -0.24467 -0.23207 -0.19735 -0.05548 0.03312 0.05814 0.08248 0.08422 0.10103 0.10434 0.11069 0.11939 0.12768 0.13221 0.14861 0.15089 0.15509 0.16647 0.17472 0.18325 0.18476 0.19051 0.19243 0.20188 0.20934 0.21546 0.22717 0.22841 0.26490 0.27167 0.28993 0.29724 0.29898 0.30230 0.30886 0.32524 0.33067 0.33468 0.36832 0.38512 0.38650 0.39185 0.39219 0.42085 0.42410 0.44613 0.44794 0.46590 0.47640 0.47713 0.49479 0.49591 0.52152 0.55367 0.59203 0.60203 0.60576 0.63280 0.66886 0.67195 0.71580 0.74432 0.80582 0.82088 0.83985 0.86519 0.90493 0.90652 0.93668 0.96757 0.98334 1.00537 1.00859 1.02815 1.02906 1.04813 1.08951 1.10137 1.13696 1.14372 1.15638 1.17359 1.18492 1.19892 1.23236 1.26984 1.33629 1.35390 1.48354 1.51869 1.60968 1.70321 1.73972 22.38026 22.50069 22.54689 22.57414 22.63001 22.65895 22.66045 22.66771 22.68636 41.44675 41.53765 41.56032 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 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 -18.81403 -18.76886 -18.75158 -10.03715 -9.94689 -9.94687 -9.92552 -9.90326 -9.90323 -9.89902 -9.89657 -9.89649 -1.01807 -0.93791 -0.92574 -0.74790 -0.71635 -0.71227 -0.62664 -0.61774 -0.57034 -0.55264 -0.52338 -0.47747 -0.44918 -0.43406 -0.41730 -0.41204 -0.40729 -0.39905 -0.39406 -0.37627 -0.36666 -0.36031 -0.33507 -0.33270 -0.33179 -0.30618 -0.30596 -0.30010 -0.28091 -0.27599 -0.27526 -0.24467 -0.23207 -0.19735 -0.05548 0.03312 0.05814 0.08248 0.08422 0.10103 0.10434 0.11069 0.11939 0.12768 0.13221 0.14861 0.15089 0.15509 0.16647 0.17472 0.18325 0.18476 0.19051 0.19243 0.20188 0.20934 0.21546 0.22717 0.22841 0.26490 0.27167 0.28993 0.29724 0.29898 0.30230 0.30886 0.32524 0.33067 0.33468 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0.00663 0.02245 -0.00003 -0.00007 -0.00006 -0.01250 -0.08545 -0.00073 -0.06649 0.03129 -0.00033 -0.00013 -0.00006 -0.00283 -0.00005 -0.02522 -0.04374 0.02177 0.00023 1.16812 0.59207 0.00337 -0.13597 -0.00116 -0.40900 0.00001 0.61369 -0.24117 -0.00567 -0.00473 -0.26255 -0.09513 0.16860 0.27178 -0.00209 -0.00161 -0.30503 -0.00654 0.13308 0.00278 0.14287 0.24817 0.00402 0.00188 -0.50393 -0.00201 -0.00360 0.04775 0.09180 -0.00316 -0.64054 0.00369 -0.36857 -0.03904 -0.00260 -0.12755 0.45004 -0.00219 -0.08594 0.03628 0.23358 -0.01638 0.27307 0.00330 0.27249 0.00202 0.31597 -0.21683 -0.00213 0.00352 0.00533 0.25491 -0.01221 -0.05479 0.00053 0.00102 0.82865 -0.00264 1.05455 -1.26152 0.63531 -0.00221 0.64060 -0.19294 -0.27944 0.15277 0.03175 0.00185 -0.02347 0.38601 0.72376 -0.00162 0.76478 -0.00463 0.25673 0.00920 -0.00243 -0.01363 -0.00080 -0.26341 -0.14775 0.00354 -0.33209 0.05342 0.00051 -0.39864 -0.31956 -0.07799 0.01001 0.03077 -0.00020 0.03276 -0.06848 0.00045 0.01880 -0.00009 -0.04182 -0.00846 -0.00073 0.00412 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13243 0.85932 0.94888 0.91420 1.31712 0.95523 1.12592 0.46689 0.16161 0.35994 1.13240 0.85934 0.95697 0.88745 1.04273 1.24822 1.14677 0.25911 0.50250 0.38371 1.13254 0.85914 0.97828 0.84630 1.23140 1.02909 1.11434 0.36355 0.37327 0.30285 1.17447 0.81401 0.74112 0.57837 0.87530 0.85776 0.79940 0.06007 0.11411 0.06631 1.17447 0.81401 0.74115 0.57808 0.87872 0.73267 0.92130 0.06180 0.04089 0.13753 1.17427 0.81406 0.72461 0.60112 0.83645 0.87583 0.93044 0.02396 0.03173 0.11717 1.17428 0.81420 0.72348 0.64752 0.87320 0.85612 0.93552 0.10217 0.13212 0.21370 1.17428 0.81420 0.72356 0.64721 0.87212 0.89311 0.89987 0.09995 0.19216 0.15589 1.17429 0.81426 0.72410 0.62246 0.90488 0.87289 0.88448 0.17110 0.12316 0.11730 1.17429 0.81426 0.72405 0.62275 0.90457 0.89369 0.86386 0.17140 0.17143 0.06898 1.17429 0.81425 0.72232 0.62811 0.92454 0.85218 0.88055 0.22738 0.06034 0.15109 1.17472 0.81375 0.81107 0.26663 0.92238 0.70771 0.78070 0.12808 0.17393 0.08362 0.51975 0.25983 0.51972 0.25987 0.51764 0.22268 0.51261 0.27804 0.50979 0.24462 0.50981 0.24456 0.51260 0.27800 0.51286 0.27349 0.51277 0.28781 0.51275 0.28779 0.51290 0.27348 0.51960 0.26920 0.51512 0.26659 0.47345 0.14943 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.241540 -0.419207 -0.230762 -0.080929 -0.080620 -0.129656 -0.472318 -0.472355 -0.408924 -0.409267 -0.435056 0.137406 0.220425 0.220409 0.259675 0.209352 0.245595 0.245631 0.209393 0.213649 0.199422 0.199461 0.213617 0.211199 0.218286 0.377114 0.00000 2.15366644e-01 3.35014082e-01 1.08689139e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5474 0.8515 2.7626 2.9422 -71.0626 -67.6542 -77.6791 -0.7394 -2.6463 -3.2749 1.0694 4.4778 -5.5472 -0.7394 -2.6463 -3.2749 -37.1493 -11.9476 -0.9111 -1.6979 8.9816 34.7616 -2.4363 0.3379 -4.2067 -1.2405 -1503.6370 -488.2194 -478.2412 -34.5932 -132.0929 2.8202 9.0085 3.3424 -6.4425 -361.3588 -381.5285 -157.1988 -2.9721 -6.6994 11.6769 0 -576.3066171 6.807E-9 3.025E-5 0.7950601,3.3291209,-4.124181,-0.5497403,-1.9674875,-2.4347731 C01 [X(C9H14O3)] 0.2153666 0.3350141 1.0868914 @ 0.000016007 -0.000003718 -0.000016396 0.000026438 -0.000047680 -0.000151720 0.000018415 -0.000022667 -0.000042653 -0.000022352 -0.000010083 0.000020582 -0.000023432 0.000023001 0.000011533 0.000000690 -0.000019533 0.000008793 0.000047304 0.000016452 -0.000025196 0.000038005 -0.000014529 -0.000011886 -0.000002446 0.000004488 -0.000015609 -0.000008756 -0.000004719 -0.000019933 -0.000012502 -0.000005584 -0.000015459 -0.000072473 0.000040635 0.000144984 0.000000895 0.000010838 0.000015924 -0.000005243 0.000002416 0.000017458 0.000022595 -0.000000745 -0.000003729 -0.000018248 -0.000008623 0.000008129 0.000004019 -0.000013161 -0.000001472 0.000003296 0.000005361 -0.000009659 -0.000025018 0.000007694 0.000001738 0.000004896 -0.000003240 0.000003031 0.000007218 0.000009420 0.000022198 -0.000000562 0.000008986 0.000021977 0.000001521 0.000012387 -0.000000314 -0.000018673 0.000004003 0.000009368 0.000004498 0.000007741 0.000005352 0.000013910 0.000000860 0.000022958 156.09449999999998 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000273838 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7045.inp" -scrdir="/scratch/" chk=000273838-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 000273838 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000353 0.000109 0.027027 0.006946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.014257e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.6115716498 148 344 148 46 46 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 26 26 26 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 0 156.09449999999998 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384273 0.000000 4.656965 2.320522 0.000000 1.485198 4.865582 4.466331 0.000000 1.485275 4.862291 4.467224 2.431932 0.000000 2.970635 2.421944 2.479736 2.595356 2.593750 0.000000 2.478355 3.509979 3.078362 1.549059 2.934567 1.558819 0.000000 2.477240 3.507751 3.079823 2.935071 1.548296 1.558652 2.555485 0.000000 2.476869 5.352371 5.555979 1.549190 2.938361 3.283407 2.640086 3.678318 0.000000 2.477966 5.346799 5.555082 2.938692 1.549201 3.280244 3.675861 2.639803 2.563779 0.000000 2.959520 5.073304 5.658983 2.594321 2.595039 3.185799 3.297974 3.300972 1.551279 1.551840 0.000000 4.259846 1.406316 1.250863 3.900540 3.899432 1.519749 2.513798 2.513620 4.718971 4.716020 4.653298 0.000000 2.048827 5.661424 5.020492 1.105161 3.341979 3.517230 2.161750 3.888579 2.172653 3.900220 3.519840 4.640419 0.000000 2.048484 5.658068 5.023543 3.341723 1.105242 3.516309 3.889216 2.161077 3.898644 2.172383 3.519976 4.640352 4.089958 0.000000 3.535362 2.372861 3.304904 2.982427 2.979297 1.100345 2.199520 2.198740 3.130698 3.125248 2.705301 2.119782 3.981555 3.978368 0.000000 3.437670 3.505343 3.487610 2.187859 3.919878 2.201426 1.107086 3.514144 2.862942 4.397555 3.651383 2.845686 2.553018 4.931041 2.470217 0.000000 2.726932 3.851700 2.709877 2.159626 3.374446 2.173164 1.106255 2.878172 3.547248 4.434454 4.292890 2.631440 2.385617 4.123778 3.080424 1.787100 0.000000 2.723720 3.850992 2.712997 3.372252 2.159155 2.173280 2.877345 1.106197 4.434276 3.547246 4.294466 2.632520 4.119645 2.386323 3.080181 3.900648 2.761808 0.000000 3.436785 3.501140 3.488882 3.921380 2.187108 2.201295 3.514302 1.107112 4.402092 2.863589 3.657210 2.844835 4.931350 2.551108 2.469537 4.353026 3.901009 1.787390 0.000000 2.727159 6.440169 6.493324 2.148849 3.396363 4.284844 3.537609 4.448587 1.107367 2.919955 2.176641 5.737395 2.376966 4.156289 4.200401 3.800225 4.289315 5.123127 5.181113 0.000000 3.436976 5.341049 5.787164 2.188241 3.919963 3.626186 2.859141 4.393600 1.107690 3.517944 2.200220 4.896988 2.566136 4.936601 3.318031 2.636009 3.812724 5.153330 5.090560 1.781247 0.000000 3.437634 5.329201 5.783436 3.918950 2.188056 3.619165 4.388195 2.857030 3.517514 1.107695 2.200541 4.889834 4.936884 2.567335 3.307155 5.082395 5.150816 3.812353 2.634726 3.944153 4.348048 0.000000 2.731080 6.435516 6.493924 3.399737 2.149429 4.283271 4.449291 3.537182 2.921202 1.107335 2.176855 5.735767 4.161999 2.375826 4.196305 5.179945 5.126910 4.289305 3.799060 2.848746 3.944837 1.781092 0.000000 3.565460 4.220149 5.185946 3.014615 3.016243 2.746021 3.187677 3.192593 2.196425 2.196830 1.104565 4.052950 4.011683 4.013513 1.950805 3.377274 4.251137 4.254750 3.386318 3.080950 2.455353 2.454822 3.080766 0.000000 3.867807 5.975190 6.735200 3.521322 3.521388 4.255788 4.339579 4.342023 2.182719 2.182709 1.106553 5.688308 4.306381 4.305403 3.654266 4.569644 5.348396 5.349627 4.574897 2.414051 2.606992 2.607485 2.412805 1.763951 0.000000 6.192529 0.996781 2.389649 5.705411 5.702697 3.286373 4.268758 4.267011 6.293378 6.288389 6.065351 1.971205 6.427574 6.425081 3.361396 4.222292 4.420983 4.420857 4.218661 7.376057 6.253924 6.243006 7.371892 5.216107 6.971929 0.000000 C9H14O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,9,10,7,8,6,4,5,12,2,3,1/E:(2,3)(4,5)(7,8)/CRV:9.3,11.1/rA:26OOO1CCCCCCCCC3HHHHHHHHHHHHHH/rB:;;s1;s1;;s4s6;s5s6;s4;s5;s9s10;s2s3s6;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6746060 0.6169302 0.6148935 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= 5050 NPrTT= 25494 LenC2= 4839 LenP2D= 17164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.15D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -576.032157695182 -576.121902624538 -0.089744929356 -576.188972939447 -0.067070314909 -575.573185537570 0.615787401877 -576.244912100763 -0.671726563193 -576.300730342027 -0.055818241264 -576.306340779115 -0.005610437088 -576.306591080923 -0.000250301808 -576.306626840253 -0.000035759330 -576.306629221377 -0.000002381124 -576.306655470931 -0.000026249555 -576.306656091451 -0.000000620520 -576.306655767974 0.000000323478 -576.306656141545 -0.000000373572 -576.306656151652 -0.000000010106 -576.306656151931 -0.000000000279 -576.306656151966 -0.000000000035 -576.306656151971 -0.000000000005 -576.306656152 18 5.735226506263e+02 -2.871781451359e+03 9.593405729313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453398. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.79D-15 1.23D-09 XBig12= 1.10D+02 4.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.79D-15 1.23D-09 XBig12= 4.09D+01 1.44D+00. 78 vectors produced by pass 2 Test12= 5.79D-15 1.23D-09 XBig12= 1.06D-01 4.48D-02. 78 vectors produced by pass 3 Test12= 5.79D-15 1.23D-09 XBig12= 6.86D-05 7.91D-04. 43 vectors produced by pass 4 Test12= 5.79D-15 1.23D-09 XBig12= 6.77D-09 7.46D-06. 5 vectors produced by pass 5 Test12= 5.79D-15 1.23D-09 XBig12= 4.50D-13 7.32D-08. 2 vectors produced by pass 6 Test12= 5.79D-15 1.23D-09 XBig12= 2.13D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.154 0.013 92.464 -0.945 -0.026 91.806 163.387 0.060 147.809 -1.787 -0.586 177.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1101.600S 2018-03-12T22:36:14.000+01:00 -18.81402 -18.76886 -18.75155 -10.03715 -9.94689 -9.94687 -9.92552 -9.90325 -9.90323 -9.89905 -9.89659 -9.89650 -1.01806 -0.93790 -0.92573 -0.74789 -0.71637 -0.71227 -0.62663 -0.61774 -0.57034 -0.55264 -0.52338 -0.47747 -0.44918 -0.43406 -0.41730 -0.41204 -0.40730 -0.39905 -0.39406 -0.37628 -0.36666 -0.36031 -0.33507 -0.33270 -0.33179 -0.30618 -0.30596 -0.30010 -0.28091 -0.27599 -0.27525 -0.24467 -0.23207 -0.19734 -0.05548 0.03313 0.05815 0.08248 0.08422 0.10101 0.10434 0.11068 0.11938 0.12768 0.13221 0.14861 0.15089 0.15509 0.16647 0.17473 0.18324 0.18475 0.19050 0.19244 0.20188 0.20934 0.21545 0.22717 0.22841 0.26489 0.27166 0.28992 0.29724 0.29895 0.30230 0.30884 0.32524 0.33066 0.33467 0.36832 0.38506 0.38650 0.39187 0.39218 0.42086 0.42406 0.44612 0.44793 0.46593 0.47640 0.47712 0.49479 0.49589 0.52151 0.55366 0.59205 0.60202 0.60578 0.63279 0.66886 0.67197 0.71580 0.74432 0.80579 0.82088 0.83985 0.86521 0.90491 0.90650 0.93669 0.96755 0.98336 1.00537 1.00858 1.02816 1.02905 1.04814 1.08949 1.10137 1.13697 1.14371 1.15637 1.17360 1.18490 1.19892 1.23239 1.26984 1.33629 1.35392 1.48354 1.51868 1.60968 1.70322 1.73970 22.38026 22.50068 22.54689 22.57413 22.63000 22.65894 22.66044 22.66772 22.68634 41.44676 41.53766 41.56034 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 O O O C C C C C C C C C H H H H H H H H H H H H H H -0.241582 -0.419208 -0.230739 -0.080716 -0.080803 -0.129635 -0.472350 -0.472300 -0.408830 -0.409060 -0.435573 0.137378 0.220392 0.220443 0.259705 0.209332 0.245552 0.245621 0.209379 0.213636 0.199430 0.199463 0.213625 0.211339 0.218386 0.377116 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 O C C C C C C C C C -0.241582 -0.042092 -0.230739 0.139675 0.139640 0.130070 -0.017466 -0.017300 0.004236 0.004028 -0.005849 0.137378 0.00000 -2.02817972e-01 -1.90599125e-02 1.13974946e+00 1.12153832e+02 1.29897070e-02 9.24643200e+01 -9.44993348e-01 -2.60722597e-02 9.18062389e+01 -22.2801 0.0003 0.0005 0.0008 7.5759 17.3419 25.9043 94.9204 128.3399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5982 94.7807 128.2626 161.2463 242.9111 256.0178 302.0782 320.5641 376.5569 396.8540 426.9523 484.4864 526.3530 591.7750 614.3839 665.1822 708.2538 715.8242 741.9384 794.5745 815.2950 827.0985 843.8670 878.2962 921.6147 953.6703 963.7159 974.2607 995.0661 1026.3532 1052.6686 1080.9783 1093.5075 1102.2232 1119.3983 1168.4144 1195.0812 1215.4801 1233.4813 1259.0433 1266.5187 1279.1798 1303.4908 1304.1751 1311.7875 1335.1792 1337.6892 1352.5906 1355.9244 1358.5709 1363.5688 1372.9699 1443.4900 1453.1622 1454.5614 1462.3984 1499.7755 1662.8448 2980.3754 2982.4693 2990.6977 2991.9746 3001.1149 3029.2726 3029.6408 3034.2943 3039.0954 3048.1639 3055.1353 3059.7752 3083.5351 3498.3747 7.5889 4.4485 2.3069 4.2659 6.6967 2.2331 4.2222 1.9071 2.0782 3.4696 3.9519 4.3879 2.0588 3.6596 1.4260 4.8708 3.1073 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