Gaussian 09 GINC-KIMIK2125 CBGUSER 000095560 EM64L-G09RevD.01 20-Jun-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5006.inp" -scrdir="/scratch/" chk=000095560.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095560 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 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 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 1.0078250 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 4 7 11 5 12 13 6 14 15 8 16 17 8 18 19 9 10 20 21 22 23 24 25 26 1.2267 1.5348 1.5345 1.5276 1.0996 1.5269 1.0975 1.095 1.5269 1.0959 1.0977 1.5255 1.0959 1.0971 1.5255 1.097 1.0958 1.5228 1.515 1.098 1.0958 1.0969 1.0957 1.0942 1.0965 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 8 8 16 4 4 4 8 8 18 2 2 2 9 9 10 5 5 5 6 6 21 7 7 7 23 23 24 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 9 10 20 10 20 20 6 21 22 21 22 22 23 24 25 24 25 25 7 26 26 110.8553 110.6806 108.1858 110.678 107.4772 108.8537 111.6619 110.0869 111.2264 109.3011 107.2225 107.1942 111.6673 110.8279 109.9344 108.2612 109.1244 106.8855 111.6503 109.6661 109.4468 109.6104 109.4216 106.9288 111.6538 109.4355 109.65 109.445 109.6158 106.9236 110.8746 111.6753 109.9424 109.2128 108.2932 106.6996 111.5775 109.6797 109.4164 109.684 109.4213 106.9489 111.6714 111.9479 110.603 108.7087 106.9787 106.6819 124.7831 120.004 115.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 9 9 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 9 10 20 9 10 20 9 10 20 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 1 26 1 26 1 26 54.6197 -66.9764 174.3578 177.8296 56.2335 -62.4324 -62.989 175.4149 56.749 -54.6125 -175.4019 66.6583 -177.8238 61.3868 -56.5531 63.4281 -57.3613 -175.3012 56.3022 178.3457 -63.4154 179.6146 -58.342 59.897 -62.4752 59.5683 177.8072 -54.7904 -176.4805 66.5117 67.2589 -54.4312 -171.439 -176.8616 61.4483 -55.5595 54.7787 -66.5475 176.4669 177.0533 55.7271 -61.2584 -66.9609 171.713 54.7274 54.467 176.2112 -66.7666 176.1893 -62.0665 54.9557 -66.8497 54.8945 171.9167 -54.4587 -176.2003 66.7721 66.862 -54.8797 -171.9073 -176.1667 62.0916 -54.936 48.9225 -73.2352 167.9404 -74.5478 163.2945 44.4702 169.622 47.4643 -71.36 118.967 -60.9441 -118.0386 62.0503 -1.1936 178.8953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4278 NPrTT= 21168 LenC2= 4138 LenP2D= 14753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.47D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00174 0.00443 0.00547 0.00587 0.00663 0.01900 0.01950 0.03615 0.03698 0.03913 0.04019 0.04285 0.04435 0.04670 0.04819 0.04879 0.04902 0.04959 0.05526 0.05544 0.05610 0.05639 0.05800 0.06039 0.06575 0.08062 0.08165 0.08211 0.08275 0.08315 0.08444 0.08797 0.12055 0.12187 0.14312 0.15586 0.15906 0.15975 0.16151 0.16506 0.17134 0.17808 0.19403 0.20997 0.21992 0.27763 0.28311 0.28379 0.28872 0.29528 0.29783 0.30592 0.31320 0.33126 0.33451 0.33765 0.33820 0.33958 0.34000 0.34011 0.34025 0.34064 0.34109 0.34136 0.34147 0.34160 0.34255 0.34342 0.35075 0.40314 0.88421 RFO step: Lambda=-1.68345152D-08. 1 2 0.00085917 0.00000079 0.00000076 0.00000004 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 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 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 2.36931 2.93213 2.93444 2.95332 2.10607 2.92675 2.09935 2.09097 2.92291 2.09449 2.09858 2.92119 2.09275 2.09785 2.92180 2.09788 2.09219 2.94001 2.87916 2.09365 2.09234 2.09731 2.09145 2.08472 2.08775 2.12688 1.92177 1.95993 1.88099 1.93126 1.88543 1.88182 1.95460 1.89765 1.92845 1.90657 1.90838 1.86593 1.95952 1.92403 1.89663 1.91590 1.90906 1.85564 1.94829 1.91500 1.90504 1.92667 1.90424 1.86246 1.94196 1.90727 1.91860 1.90443 1.92671 1.86305 1.97644 1.91618 1.91090 1.86708 1.90761 1.88307 1.93376 1.92402 1.90630 1.92634 1.90648 1.86551 1.94018 1.93280 1.93601 1.88498 1.88851 1.87921 2.19516 2.10391 1.98356 0.94689 -1.16155 3.07894 3.10735 0.99891 -1.04378 -1.10577 3.06896 1.02627 -0.95287 -3.09485 1.16116 -3.12989 1.01132 -1.01586 1.09705 -1.04493 -3.07211 1.02750 3.11293 -1.10602 -3.10053 -1.01510 1.04914 -1.04207 1.04336 3.10759 -0.96785 -3.10943 1.13860 1.13542 -1.00616 -3.04131 -3.11132 1.03029 -1.00487 0.97259 -1.13155 3.11243 3.11915 1.01501 -1.02420 -1.13428 3.04477 1.00556 0.96493 3.10247 -1.13595 3.09983 -1.04582 0.99894 -1.14199 0.99554 3.04031 -0.96450 -3.10069 1.13627 1.14130 -0.99489 -3.04111 -3.09966 1.04734 -0.99888 0.96928 -1.12624 3.07141 -1.14409 3.04357 0.95803 3.10463 1.00911 -1.07643 2.23723 -0.94025 -1.89481 1.21090 0.15584 -3.02164 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00017 -0.00001 -0.00008 0.00000 -0.00004 -0.00007 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00009 -0.00007 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00006 -0.00010 0.00002 0.00013 -0.00006 -0.00002 -0.00004 -0.00003 -0.00007 -0.00001 -0.00002 0.00001 0.00008 0.00001 -0.00009 0.00006 -0.00004 0.00009 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00002 -0.00001 0.00000 -0.00009 -0.00001 0.00009 0.00000 0.00001 0.00001 -0.00013 0.00004 0.00017 -0.00005 -0.00008 0.00006 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00014 -0.00010 -0.00003 0.00004 0.00022 0.00003 -0.00001 -0.00008 0.00009 0.00009 0.00013 0.00013 0.00017 0.00021 0.00021 0.00017 0.00020 0.00021 -0.00014 -0.00023 -0.00025 -0.00031 -0.00039 -0.00041 -0.00024 -0.00032 -0.00034 -0.00060 -0.00072 -0.00052 -0.00050 -0.00062 -0.00042 -0.00057 -0.00070 -0.00050 -0.00008 -0.00010 -0.00014 -0.00012 -0.00014 -0.00018 -0.00006 -0.00008 -0.00012 0.00019 0.00025 0.00020 0.00026 0.00033 0.00027 0.00031 0.00037 0.00032 0.00020 0.00018 0.00022 0.00025 0.00024 0.00027 0.00026 0.00024 0.00027 -0.00025 -0.00024 -0.00026 -0.00032 -0.00031 -0.00033 -0.00031 -0.00029 -0.00031 -0.00182 -0.00171 -0.00166 -0.00175 -0.00164 -0.00159 -0.00176 -0.00165 -0.00159 0.00152 0.00154 0.00134 0.00137 0.00125 0.00128 -0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00003 0.00004 -0.00002 0.00003 -0.00005 -0.00001 0.00004 -0.00005 0.00000 0.00002 0.00000 0.00003 -0.00006 0.00003 0.00002 -0.00001 -0.00002 0.00006 0.00002 0.00000 0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00003 -0.00006 0.00004 -0.00003 -0.00001 -0.00008 0.00000 0.00011 -0.00003 0.00001 0.00000 0.00005 -0.00007 0.00007 -0.00005 0.00000 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-0.00183 -0.00206 -0.00198 -0.00189 0.00176 0.00170 0.00161 0.00154 0.00154 0.00148 2.36930 2.93213 2.93439 2.95318 2.10607 2.92668 2.09934 2.09094 2.92285 2.09447 2.09858 2.92118 2.09272 2.09783 2.92180 2.09786 2.09215 2.94017 2.87903 2.09361 2.09231 2.09728 2.09140 2.08469 2.08770 2.12682 1.92176 1.96008 1.88097 1.93122 1.88542 1.88174 1.95452 1.89768 1.92838 1.90659 1.90848 1.86594 1.95946 1.92403 1.89662 1.91601 1.90904 1.85563 1.94828 1.91509 1.90503 1.92670 1.90415 1.86244 1.94188 1.90726 1.91872 1.90437 1.92676 1.86303 1.97630 1.91614 1.91107 1.86714 1.90750 1.88314 1.93373 1.92408 1.90625 1.92641 1.90642 1.86553 1.94008 1.93263 1.93603 1.88506 1.88868 1.87923 2.19515 2.10386 1.98362 0.94700 -1.16144 3.07906 3.10751 0.99907 -1.04361 -1.10564 3.06911 1.02643 -0.95305 -3.09512 1.16090 -3.13024 1.01088 -1.01629 1.09683 -1.04524 -3.07240 1.02675 3.11214 -1.10665 -3.10120 -1.01581 1.04859 -1.04284 1.04256 3.10695 -0.96791 -3.10958 1.13843 1.13537 -1.00631 -3.04148 -3.11130 1.03021 -1.00497 0.97276 -1.13125 3.11269 3.11935 1.01534 -1.02391 -1.13404 3.04514 1.00588 0.96504 3.10269 -1.13571 3.10007 -1.04547 0.99931 -1.14181 0.99583 3.04062 -0.96464 -3.10093 1.13601 1.14107 -0.99522 -3.04146 -3.09993 1.04697 -0.99927 0.96719 -1.12825 3.06948 -1.14609 3.04165 0.95620 3.10257 1.00713 -1.07832 2.23899 -0.93855 -1.89320 1.21244 0.15738 -3.02016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004932 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.457568e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 3 4 7 11 5 12 13 6 14 15 8 16 17 8 18 19 9 10 20 21 22 23 24 25 26 1.2538 1.5516 1.5528 1.5628 1.1145 1.5488 1.1109 1.1065 1.5467 1.1084 1.1105 1.5458 1.1074 1.1101 1.5461 1.1101 1.1071 1.5558 1.5236 1.1079 1.1072 1.1098 1.1067 1.1032 1.1048 1.1255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 2 2 2 5 5 12 2 2 2 6 6 14 3 3 3 8 8 16 4 4 4 8 8 18 2 2 2 9 9 10 5 5 5 6 6 21 7 7 7 23 23 24 1 1 7 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 9 10 20 10 20 20 6 21 22 21 22 22 23 24 25 24 25 25 7 26 26 110.1091 112.2957 107.7731 110.6529 108.0273 107.8204 111.9902 108.7273 110.4921 109.2385 109.3421 106.9099 112.272 110.2387 108.669 109.7729 109.3812 106.3205 111.629 109.7215 109.1505 110.3899 109.1046 106.7113 111.266 109.2784 109.9275 109.1158 110.3925 106.745 113.2417 109.789 109.4864 106.9757 109.2981 107.8918 110.7963 110.2385 109.2231 110.371 109.2333 106.8861 111.1642 110.7414 110.9254 108.0017 108.2035 107.671 125.7734 120.5449 113.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 2 10 10 10 20 20 20 2 2 9 9 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 9 10 20 9 10 20 9 10 20 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 1 26 1 26 1 54.2531 -66.5521 176.4104 178.0382 57.233 -59.8044 -63.3561 175.8387 58.8012 -54.5955 -177.3216 66.5293 -179.3295 57.9444 -58.2047 62.8561 -59.8699 -176.0191 58.8715 178.3579 -63.3702 -177.6471 -58.1607 60.1112 -59.7063 59.7801 178.0521 -55.4537 -178.1571 65.2373 65.0548 -57.6486 -174.2543 -178.2655 59.0312 -57.5745 55.7254 -64.8328 178.329 178.714 58.1559 -58.6823 -64.9894 174.4524 57.6142 55.2864 177.7582 -65.0853 177.6069 -59.9213 57.2352 -65.4313 57.0405 174.1969 -55.262 -177.6566 65.1037 65.3919 -57.0028 -174.2425 -177.5973 60.008 -57.2317 55.5358 -64.5289 175.9786 -65.5516 174.3837 54.8912 177.8823 57.8176 -61.6749 128.1837 -53.8725 -108.5645 69.3793 8.929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484110 0.000000 4.795071 1.534756 0.000000 3.541573 1.534548 2.527297 0.000000 5.967189 2.533148 1.526874 2.950927 0.000000 5.017534 2.533101 2.950913 1.526927 2.523053 0.000000 2.433216 1.527648 2.518966 2.518756 3.881753 3.881686 0.000000 5.997867 2.961118 2.525300 2.525388 1.525486 1.525475 4.365132 0.000000 3.438227 2.512074 2.939933 3.872271 4.371171 5.044664 1.522813 5.266829 0.000000 1.226744 2.517639 3.872710 2.972143 5.050456 4.399331 1.514990 5.287699 2.476399 0.000000 3.865187 1.099622 2.148971 2.139524 2.778441 2.771305 2.151410 3.326557 2.760884 2.747161 0.000000 4.877855 2.171831 1.097461 2.829182 2.154878 3.381057 2.734178 2.821736 3.238674 4.160429 3.063464 0.000000 5.221200 2.184348 1.094989 3.485614 2.126122 3.931007 2.799750 3.448558 2.611084 4.194437 2.477245 1.764624 0.000000 3.038222 2.179884 3.484085 1.095946 3.937057 2.140407 2.785568 3.458517 4.196260 2.634251 2.464364 3.838620 4.330414 0.000000 3.563742 2.169894 2.824359 1.097710 3.375765 2.152843 2.734173 2.816864 4.152522 3.281315 3.055455 2.685063 3.839055 1.762081 0.000000 6.862074 3.478567 2.158384 3.937045 1.095908 3.467579 4.670930 2.156456 4.974390 5.964142 3.782499 2.448435 2.460706 4.969278 4.181734 0.000000 6.275254 2.823733 2.156464 3.375707 1.097087 2.817382 4.226548 2.154925 4.561050 5.244335 2.621680 3.057226 2.419174 4.182053 4.061002 1.762044 0.000000 5.323728 2.823840 3.376063 2.156308 2.817789 1.097009 4.226555 2.155157 5.245319 4.581873 2.613885 4.065617 4.173754 2.436720 3.055953 3.815376 2.669493 0.000000 5.417408 3.478274 3.936826 2.158177 3.467556 1.095842 4.670528 2.156467 5.960133 5.010646 3.773447 4.187344 4.963953 2.475419 2.447414 4.289677 3.815024 1.761869 0.000000 2.530817 2.164181 2.788298 2.759247 4.185274 4.166020 1.098048 4.521130 2.138776 2.111149 3.064540 2.551246 3.196170 3.136425 2.517362 4.843046 4.766408 4.748567 4.814382 0.000000 6.992709 3.946218 3.470075 3.470185 2.157223 2.157270 5.404163 1.095754 6.247602 6.267964 4.125546 3.818273 4.263894 4.277005 3.813905 2.500071 2.451860 2.452152 2.500339 5.610960 0.000000 6.119169 3.386726 2.818775 2.818981 2.154752 2.154805 4.569533 1.096944 5.537795 5.563839 4.021816 2.672960 3.799138 3.805495 2.667542 2.451096 3.056987 3.057158 2.451091 4.457282 1.762033 0.000000 3.987652 2.697011 3.152280 4.149878 4.364604 5.130637 2.179872 5.378629 1.095698 2.862280 2.496873 3.756073 2.649911 4.409122 4.674920 5.008282 4.285127 5.104804 6.119399 3.061795 6.253184 5.846433 0.000000 4.297698 2.891855 2.731354 4.276238 4.178833 5.317046 2.182137 5.229410 1.094174 3.429914 3.302972 2.825217 2.189886 4.822042 4.414430 4.556061 4.495291 5.625285 6.255456 2.422483 6.197047 5.386343 1.779570 0.000000 3.315453 3.460235 3.997412 4.672786 5.454063 5.966043 2.167101 6.287964 1.096471 2.607498 3.694707 4.166887 3.670839 4.834978 4.857746 6.042871 5.651672 6.174796 6.815654 2.556108 7.292029 6.500303 1.761948 1.757341 0.000000 2.020032 2.852632 4.265418 3.396800 5.289999 4.619642 2.222909 5.596645 2.811246 1.104676 2.632695 4.786601 4.469876 2.916393 3.981176 6.260253 5.253933 4.536091 5.281455 3.082521 6.478359 6.060778 2.769991 3.870192 2.956446 0.000000 2.3094929 0.8325647 0.6504193 -9.88763 -9.88523 -9.88408 -9.88324 -9.88247 -0.97009 -0.77321 -0.72684 -0.67517 -0.65886 -0.59628 -0.55023 -0.54016 -0.51382 -0.49512 -0.43860 -0.41630 -0.40432 -0.39448 -0.38516 -0.38060 -0.36890 -0.36328 -0.33871 -0.32604 -0.32174 -0.31813 -0.30650 -0.29970 -0.29249 -0.27387 -0.26141 -0.25512 -0.19785 -0.06701 0.08870 0.09404 0.09699 0.10254 0.10976 0.11744 0.12587 0.12769 0.13372 0.14443 0.15173 0.16124 0.17153 0.17804 0.18824 0.19217 0.20000 0.20434 0.20946 0.21834 0.22059 0.22406 0.22631 0.25146 0.26279 0.27593 0.29127 0.29438 0.30217 0.31800 0.32174 0.33208 0.35180 0.36108 0.36428 0.38148 0.38537 0.40260 0.42204 0.42354 0.45945 0.47756 0.48794 0.50199 0.51850 0.52336 0.52600 0.54198 0.55499 0.59008 0.63467 0.71509 0.71925 0.73371 0.76168 0.79109 0.83575 0.84780 0.89409 0.92034 0.95843 0.97190 0.99177 1.02540 1.05600 1.07206 1.09529 1.11030 1.12281 1.12617 1.14914 1.16368 1.18900 1.20980 1.22616 1.24831 1.25299 1.32035 1.39126 1.46568 1.51801 1.68302 22.43259 22.52131 22.57899 22.60844 22.62298 22.67505 22.69097 22.69921 22.70539 41.52384 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 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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 H 1S 2S 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.13252 0.85917 0.97956 0.84399 1.05289 1.04563 1.28110 0.31191 0.29412 0.36312 1.17430 0.81410 0.72435 0.55225 0.85615 0.87610 0.90212 0.00795 -0.00082 0.11073 1.17424 0.81419 0.72318 0.62157 0.87195 0.90322 0.90764 0.06174 0.18014 0.21192 1.17424 0.81418 0.72249 0.62750 0.88679 0.88178 0.91482 0.09550 0.12873 0.21978 1.17425 0.81421 0.72315 0.61533 0.87844 0.88737 0.91304 0.10685 0.10985 0.20411 1.17425 0.81422 0.72346 0.61112 0.86652 0.90409 0.90890 0.06801 0.15528 0.19603 1.17426 0.81401 0.72936 0.55511 0.87723 0.86606 0.91914 0.04406 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AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578610 0.000000 4.919210 1.551617 0.000000 3.675853 1.552838 2.544715 0.000000 6.109709 2.570186 1.548767 2.974290 0.000000 5.161559 2.573773 2.982878 1.546736 2.545061 0.000000 2.475211 1.562827 2.586485 2.562351 3.965685 3.951074 0.000000 6.162338 3.012919 2.559919 2.552987 1.545827 1.546149 4.455023 0.000000 3.400139 2.604197 3.103264 3.965904 4.549697 5.176771 1.555787 5.442310 0.000000 1.253784 2.525077 3.917309 2.977654 5.095124 4.413768 1.523585 5.331513 2.475059 0.000000 3.932572 1.114484 2.169168 2.173598 2.816248 2.820958 2.179581 3.389147 2.824638 2.739498 0.000000 5.004736 2.179114 1.110929 2.824271 2.183278 3.396961 2.794121 2.840245 3.409522 4.206695 3.084851 0.000000 5.305755 2.198617 1.106496 3.511750 2.181330 3.985544 2.840434 3.511340 2.753564 4.230592 2.501124 1.781457 0.000000 3.117892 2.197845 3.511546 1.108355 3.983458 2.186489 2.791642 3.511627 4.238569 2.591678 2.510340 3.835774 4.364091 0.000000 3.730863 2.179120 2.823301 1.110520 3.387473 2.183044 2.770107 2.833377 4.238749 3.308738 3.087323 2.648650 3.838177 1.775801 0.000000 7.023235 3.524515 2.186926 3.979793 1.107435 3.509764 4.767093 2.192913 5.167527 6.027714 3.821687 2.500806 2.509176 5.031410 4.214196 0.000000 6.385424 2.850533 2.181545 3.387503 1.110134 2.823319 4.297758 2.178371 4.723120 5.266125 2.642339 3.095588 2.492273 4.219692 4.070552 1.779279 0.000000 5.445042 2.853290 3.393771 2.181435 2.823229 1.110150 4.283086 2.178810 5.352209 4.580974 2.646883 4.077505 4.217018 2.503704 3.096344 3.834783 2.647662 0.000000 5.569864 3.528687 3.988580 2.187569 3.509445 1.107137 4.745986 2.193008 6.094604 5.023592 3.827374 4.224774 5.034452 2.515592 2.503761 4.357946 3.834505 1.779443 0.000000 2.602161 2.196608 2.857187 2.800108 4.273184 4.237081 1.107914 4.610821 2.187977 2.141485 3.098453 2.613052 3.232006 3.131544 2.547250 4.950184 4.843896 4.810220 4.896457 0.000000 7.170995 4.018272 3.519889 3.515356 2.190814 2.192793 5.511429 1.107217 6.443565 6.326463 4.213935 3.848902 4.349560 4.354734 3.844349 2.536448 2.499594 2.501868 2.539199 5.713791 0.000000 6.277593 3.420180 2.839135 2.831697 2.179696 2.180111 4.638984 1.109848 5.697088 5.597223 4.071684 2.668395 3.839739 3.835644 2.659929 2.504971 3.091873 3.092349 2.505297 4.525453 1.780891 0.000000 3.853862 2.839984 3.416448 4.269744 4.653516 5.311114 2.211041 5.639734 1.106750 2.775739 2.608613 4.013120 2.939391 4.453880 4.788081 5.320324 4.561540 5.255250 6.286768 3.115295 6.544427 6.089897 0.000000 4.335132 2.902097 2.808944 4.330462 4.264914 5.390659 2.202990 5.338964 1.103185 3.449422 3.252827 2.977916 2.204923 4.839219 4.491085 4.665443 4.540698 5.649747 6.354201 2.521283 6.316448 5.509280 1.787895 0.000000 3.270475 3.559950 4.130520 4.763512 5.616021 6.096389 2.206535 6.440908 1.104791 2.682464 3.812548 4.276163 3.790533 4.890027 4.913248 6.209057 5.825297 6.307049 6.941399 2.549618 7.471315 6.613808 1.791480 1.782558 0.000000 2.067131 2.776433 4.233894 3.290740 5.226599 4.495940 2.227963 5.516089 2.845706 1.125498 2.520135 4.772017 4.462112 2.773982 3.921679 6.220108 5.159575 4.384559 5.150055 3.113547 6.407213 5.983280 2.689240 3.873183 3.160452 0.000000 2.2957111 0.7926136 0.6254747 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= 131 131 131 131 131 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 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= 4278 NPrTT= 21168 LenC2= 4126 LenP2D= 14692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.899931612530 -427.001912696460 -0.101981083930 -427.129916411079 -0.128003714620 -426.677820719234 0.452095691845 -427.133335087798 -0.455514368564 -427.183683382688 -0.050348294890 -427.183932652985 -0.000249270297 -427.183977464046 -0.000044811061 -427.183980084434 -0.000002620388 -427.183941567402 0.000038517032 -427.183941662887 -0.000000095485 -427.183941616850 0.000000046037 -427.183941681381 -0.000000064530 -427.183941682516 -0.000000001136 -427.183941682520 -0.000000000004 -427.183941682521 -0.000000000002 -427.183941683 16 4.255476383923e+02 -2.110136021158e+03 6.991072353617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19534191e-01 8.22889298e-01 -4.19755414e-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 8 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 -0.024124225 -0.025585121 0.022396494 0.003507378 -0.005347042 0.004593384 0.003999262 0.002720755 -0.004591255 0.003189587 -0.001841356 -0.002011225 0.003869403 -0.000233293 0.002167912 0.002000354 -0.003457101 0.001309899 -0.006392798 0.000627785 0.003463002 0.005150771 -0.001115979 -0.001322475 -0.012675658 0.008243422 -0.002791121 0.020229312 0.018562453 -0.010917918 -0.000186305 0.001824165 -0.008835160 -0.001944521 -0.000943385 0.007890195 -0.004849039 0.006158799 -0.000978146 -0.007007138 -0.004145305 -0.001728154 -0.002007983 0.000050472 0.007423859 0.004703276 0.005835598 0.002012894 0.000637501 0.000939765 -0.007974596 0.000626166 -0.000049206 -0.008211954 0.001992399 -0.007363654 0.000938332 0.001245462 -0.002787110 0.006536585 0.007650826 -0.001583757 -0.001242284 0.000213024 -0.000619351 0.008100314 0.002332994 0.002078422 -0.006412474 0.003517185 0.003045743 0.002154065 -0.006611110 0.002347016 0.001323064 0.000933876 0.002637265 -0.013293236 0.025585121 0.007317323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.190748887978 -427.190776860249 -0.000027972271 -427.190777034821 -0.000000174573 -427.190777175880 -0.000000141059 -427.190777200985 -0.000000025105 -427.190777203658 -0.000000002673 -427.190777203684 -0.000000000026 -427.190777203697 -0.000000000013 -427.190777204 8 4.248910662451e+02 -2.092728578861e+03 6.908026890626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 4160749568 MDV= 4122145816 LenX= 4122145816 LenY= 4122127951 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= 8778 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 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 -18.764024 -9.984015 -9.913099 -9.909548 -9.898613 -9.894242 -9.892535 -9.891756 -9.890960 -9.890068 -0.954817 -0.764158 -0.720306 -0.669175 -0.656289 -0.595287 -0.547795 -0.537604 -0.509535 -0.494069 -0.433394 -0.409810 -0.400724 -0.390321 -0.380014 -0.378838 -0.368075 -0.361132 -0.336086 -0.324700 -0.320834 -0.317031 -0.308135 -0.298822 -0.292134 -0.274576 -0.262974 -0.257562 -0.199217 -0.072756 0.085889 0.090362 0.091587 0.098790 0.101872 0.112539 0.123146 0.126546 0.131996 0.139710 0.142554 0.154084 0.162930 0.173159 0.180069 0.185179 0.189459 0.192840 0.205496 0.209961 0.213096 0.213481 0.221078 0.247963 0.259421 0.264842 0.281847 0.287327 0.296361 0.308471 0.315828 0.327296 0.348732 0.353883 0.359442 0.372358 0.374324 0.399080 0.416207 0.419477 0.440891 0.462227 0.474223 0.485391 0.498776 0.505017 0.513736 0.523974 0.541509 0.600187 0.618744 0.711924 0.713909 0.736200 0.764186 0.788207 0.828906 0.837528 0.884324 0.923204 0.956743 0.963736 0.982544 1.025339 1.049622 1.072211 1.074527 1.088925 1.111574 1.120591 1.126623 1.139302 1.165035 1.195286 1.208657 1.234720 1.248967 1.297550 1.374354 1.457854 1.493895 1.675917 22.425451 22.513700 22.577371 22.601275 22.615924 22.663479 22.670340 22.682337 22.693082 41.519500 29.117288 15.955508 15.956849 15.959083 15.956872 15.957721 15.958285 15.957562 15.958252 15.958447 2.683790 1.312672 1.384646 1.390328 1.434524 1.471480 1.384989 1.503638 1.159752 1.202849 0.972287 1.153855 1.203384 1.038305 1.448280 1.113575 1.109775 1.624990 1.228354 1.302839 1.453693 1.302708 1.509911 1.123819 1.141504 1.070787 1.391834 1.385287 2.205812 2.063099 1.097137 1.117297 1.104590 0.935433 1.074370 1.125996 1.103506 0.858676 1.312384 1.120486 1.029449 1.274722 1.245742 1.323762 1.089102 1.187015 1.455577 1.342163 1.279237 1.291992 1.325766 1.336812 1.072707 1.235139 1.451298 1.442235 1.712290 1.383404 1.310675 1.449664 1.591107 1.627991 1.606914 1.530702 1.480145 1.813691 1.802603 2.052724 1.570606 1.627736 2.315285 2.339925 2.396100 2.508969 2.730198 2.510617 2.431371 2.399893 2.251007 1.718564 2.078872 1.792678 2.263585 2.404297 1.895276 2.226225 2.664614 2.867857 2.976060 3.056271 3.063563 3.102152 3.003132 3.126049 3.088215 2.654980 2.685233 2.860808 2.668881 2.615318 2.625082 2.636920 2.666963 2.700751 2.750694 2.703913 2.646561 2.672197 2.738057 2.894308 2.983373 5.004078 57.414063 57.410534 57.409867 57.410768 57.405308 57.387354 57.366134 57.382137 57.388981 105.845209 4.248910662451D+02 PT995.300S 2017-06-20T18:16:46.000+02:00 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 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 -0.164007 -0.017214 -0.469780 -0.465815 -0.426590 -0.421878 -0.128197 -0.390494 -0.771513 -0.132669 0.214583 0.207995 0.221604 0.219598 0.208531 0.204195 0.198867 0.197114 0.206417 0.250010 0.205070 0.196730 0.217036 0.245480 0.230779 0.164147 0.00000 -9.89424 -9.89253 -9.89176 -9.89096 -9.89007 -0.95482 -0.76416 -0.72031 -0.66917 -0.65629 -0.59529 -0.54780 -0.53760 -0.50954 -0.49407 -0.43339 -0.40981 -0.40072 -0.39032 -0.38001 -0.37884 -0.36808 -0.36113 -0.33609 -0.32470 -0.32083 -0.31703 -0.30813 -0.29882 -0.29213 -0.27458 -0.26297 -0.25756 -0.19922 -0.07276 0.08589 0.09036 0.09159 0.09879 0.10187 0.11254 0.12315 0.12655 0.13200 0.13971 0.14255 0.15408 0.16293 0.17316 0.18007 0.18518 0.18946 0.19284 0.20550 0.20996 0.21310 0.21348 0.22108 0.24796 0.25942 0.26484 0.28185 0.28733 0.29636 0.30847 0.31583 0.32730 0.34873 0.35388 0.35944 0.37236 0.37432 0.39908 0.41621 0.41948 0.44089 0.46223 0.47422 0.48539 0.49878 0.50502 0.51374 0.52397 0.54151 0.60019 0.61874 0.71192 0.71391 0.73620 0.76419 0.78821 0.82891 0.83753 0.88432 0.92320 0.95674 0.96374 0.98254 1.02534 1.04962 1.07221 1.07453 1.08893 1.11157 1.12059 1.12662 1.13930 1.16504 1.19529 1.20866 1.23472 1.24897 1.29755 1.37435 1.45785 1.49389 1.67592 22.42545 22.51370 22.57737 22.60128 22.61592 22.66348 22.67034 22.68234 22.69308 41.51950 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 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 -18.76402 -9.98401 -9.91310 -9.90955 -9.89861 -9.89424 -9.89253 -9.89176 -9.89096 -9.89007 -0.95482 -0.76416 -0.72031 -0.66917 -0.65629 -0.59529 -0.54780 -0.53760 -0.50954 -0.49407 -0.43339 -0.40981 -0.40072 -0.39032 -0.38001 -0.37884 -0.36808 -0.36113 -0.33609 -0.32470 -0.32083 -0.31703 -0.30813 -0.29882 -0.29213 -0.27458 -0.26297 -0.25756 -0.19922 -0.07276 0.08589 0.09036 0.09159 0.09879 0.10187 0.11254 0.12315 0.12655 0.13200 0.13971 0.14255 0.15408 0.16293 0.17316 0.18007 0.18518 0.18946 0.19284 0.20550 0.20996 0.21310 0.21348 0.22108 0.24796 0.25942 0.26484 0.28185 0.28733 0.29636 0.30847 0.31583 0.32730 0.34873 0.35388 0.35944 0.37236 0.37432 0.39908 0.41621 0.41948 0.44089 0.46223 0.47422 0.48539 0.49878 0.50502 0.51374 0.52397 0.54151 0.60019 0.61874 0.71192 0.71391 0.73620 0.76419 0.78821 0.82891 0.83753 0.88432 0.92320 0.95674 0.96374 0.98254 1.02534 1.04962 1.07221 1.07453 1.08893 1.11157 1.12059 1.12662 1.13930 1.16504 1.19529 1.20866 1.23472 1.24897 1.29755 1.37435 1.45785 1.49389 1.67592 22.42545 22.51370 22.57737 22.60128 22.61592 22.66348 22.67034 22.68234 22.69308 41.51950 0.58055 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12113 0.01426 0.01979 0.00268 0.00964 -0.02945 0.01181 0.02652 -0.01849 -0.01645 0.01191 -0.01177 -0.02693 -0.00893 0.03096 0.01646 0.00516 0.03395 -0.00573 -0.00836 0.00159 -0.00868 0.00054 -0.00043 0.00001 0.00014 -0.00019 0.00001 0.00027 -0.00007 -0.00018 0.00710 -0.00427 -0.00893 -0.00647 -0.00183 0.01411 0.01469 0.03407 -0.00645 0.00140 0.00905 0.00150 0.00336 -0.00878 -0.00093 0.00192 -0.01023 0.00641 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0.00603 -0.00602 -0.00909 0.06220 -0.00039 0.00814 -0.03455 0.01288 0.03052 0.00322 0.15735 0.00109 0.01760 0.00725 0.08031 -0.02041 0.02152 0.00362 0.03502 0.00763 -0.06504 0.08619 0.02793 0.00366 0.03941 -0.00456 0.01506 0.03419 0.03210 0.02086 -0.03031 -0.00806 0.06007 0.03978 0.00248 0.04349 -0.03387 0.00674 0.03001 -0.05586 0.07118 0.02892 0.05809 -0.02480 -0.05941 0.00280 0.10369 -0.03472 0.02187 0.00423 0.00287 -0.06610 -0.04608 0.05695 0.06854 0.05341 -0.00905 -0.00637 0.03451 -0.11333 0.08576 -0.02685 0.04480 0.01610 0.02773 -0.12765 -0.07225 0.15920 0.20565 -0.32289 -0.24050 -0.22455 0.13483 0.00560 0.31888 0.14201 0.09140 -0.15040 0.36517 0.30407 -0.15488 -0.42876 -0.66841 0.03639 -0.40267 -0.41081 -0.15214 -0.31750 -0.55171 -0.08055 0.01107 0.17203 -0.09418 0.41843 0.02322 0.00397 0.00172 -0.00346 0.00359 0.00446 0.00085 -0.00436 -0.00842 0.02066 0.00127 0.00301 0.00100 0.00008 -0.00052 0.00083 0.00043 0.00024 0.00070 0.00026 -0.02631 -0.00510 0.00667 0.00393 0.00706 -0.01918 0.00861 0.02932 -0.05046 -0.01659 -0.01926 -0.04465 0.04800 0.00382 -0.06865 -0.00643 -0.02900 -0.10734 0.01832 0.03183 -0.03822 0.08958 0.00158 0.01935 -0.06298 0.03933 0.04825 0.02695 0.33195 0.01633 0.19670 -0.16269 0.49478 0.04850 -0.11131 -0.24632 0.32444 0.07193 -0.55273 0.26716 0.22534 0.15419 0.43057 0.39999 0.17454 -0.18925 -0.10335 0.14799 -0.14394 -0.15196 0.65741 0.52659 0.14452 -0.03268 0.33368 0.27672 0.45105 -0.50268 1.16612 1.05149 0.35767 -0.81578 -0.15068 0.75300 0.43019 -0.77073 0.36437 0.11909 -1.09521 -0.86567 -1.01723 0.18930 0.35600 -0.27732 0.00927 -0.00910 -0.38996 -1.07227 0.50603 0.32177 0.20411 0.47636 -0.51303 -1.21499 -0.47625 0.55713 0.55528 0.41242 1.21841 1.33291 -0.30028 -0.25554 -1.77434 -0.68907 0.12015 0.48443 -1.03506 -0.96547 0.57896 0.93219 1.12838 -0.23175 0.70391 0.59684 1.08796 0.33363 0.94517 0.67104 -0.06379 -0.45694 0.20980 -1.58031 -0.13105 -0.06279 0.06578 0.01559 0.03056 -0.01330 -0.00898 0.02552 0.02355 -0.13079 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 12 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|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 1.13257 0.85912 0.98171 0.85515 1.03359 1.03988 1.28427 0.29645 0.31605 0.38112 1.17436 0.81413 0.72215 0.57517 0.84294 0.86629 0.89369 0.01673 -0.00104 0.11316 1.17430 0.81420 0.72182 0.63920 0.86081 0.89531 0.89987 0.06775 0.17692 0.19972 1.17429 0.81420 0.72119 0.64486 0.87899 0.87215 0.90639 0.09622 0.12786 0.20599 1.17430 0.81424 0.72211 0.63210 0.86825 0.87823 0.90551 0.10858 0.10828 0.19528 1.17430 0.81424 0.72217 0.63035 0.85508 0.89766 0.90099 0.06758 0.15552 0.18775 1.17433 0.81404 0.72743 0.57933 0.86348 0.85252 0.91226 0.04484 0.00156 0.15857 1.17431 0.81428 0.72362 0.62153 0.89529 0.85472 0.90262 0.14999 0.06040 0.18516 1.17424 0.81432 0.72293 0.71383 0.92369 0.86281 0.91878 0.23193 0.15989 0.21934 1.17472 0.81382 0.79917 0.47968 0.75935 0.75272 0.93701 0.11559 0.12967 0.14940 0.51424 0.29380 0.51250 0.29203 0.51705 0.27536 0.51607 0.26691 0.51215 0.28994 0.51487 0.28505 0.51332 0.29432 0.51330 0.29573 0.51477 0.28330 0.51176 0.24944 0.51524 0.28328 0.51320 0.29644 0.50930 0.27943 0.51106 0.25086 0.50969 0.25552 0.50999 0.33485 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 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 -0.179908 -0.017581 -0.449901 -0.442148 -0.406875 -0.405653 -0.128363 -0.381926 -0.741761 -0.111121 0.191958 0.195465 0.207586 0.217016 0.197914 0.200076 0.192360 0.190970 0.201932 0.238800 0.201483 0.190364 0.211274 0.238081 0.234793 0.155166 0.00000 1.02831357e+00 8.05453067e-01 -3.79430381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6137 2.0473 -0.9644 3.4573 -73.5695 -64.3906 -61.2212 -7.3016 3.1262 1.1159 -7.1757 2.0031 5.1726 -7.3016 3.1262 1.1159 30.7527 -6.0969 1.5763 4.4475 21.5059 -7.8145 -4.8852 -3.1298 0.7689 -3.2673 -1833.2224 -629.1121 -147.4249 -54.0580 10.2831 20.1383 -1.9094 -6.9411 -4.7889 -415.8813 -306.0011 -132.3175 10.3858 0.6216 10.6638 0 -427.1907772 6.371E-9 2.284E-5 -5.3349665,1.4892754,3.8456911,-5.4285292,2.3242439,0.8296127 C01 [X(C9H16O1)] 1.0283136 0.8054531 -0.3794304 @ -0.000004509 0.000055338 -0.000029722 0.000005913 0.000001442 -0.000019086 0.000030963 0.000000686 0.000000638 -0.000016504 0.000004535 -0.000002433 -0.000010594 -0.000016288 0.000022257 -0.000033643 -0.000028205 0.000030836 -0.000032296 -0.000030769 -0.000005833 0.000006413 -0.000030305 0.000005078 0.000004731 0.000073033 -0.000035970 0.000009636 0.000038620 0.000005360 0.000003579 -0.000004113 0.000003538 0.000006029 -0.000000613 -0.000009347 0.000022833 -0.000016431 -0.000004865 -0.000020439 0.000012426 0.000016647 -0.000021735 0.000006086 0.000004880 0.000013748 -0.000037120 -0.000002851 0.000017323 -0.000037529 0.000013769 -0.000009970 -0.000021456 0.000022520 -0.000030295 -0.000013221 0.000011566 -0.000000003 0.000035254 -0.000023822 -0.000017036 -0.000040380 0.000032286 -0.000022965 -0.000021177 0.000008385 0.000039587 0.000010367 -0.000007189 0.000022578 0.000007787 -0.000015886 0.000035699 0.000033147 -0.000027880 0.000000956 0.000018886 0.000007125 124.09570000000001 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000095560 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12628.inp" -scrdir="/scratch/" chk=000095560-Freq.chk nprocshared=8 mem=31GB #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 000095560 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 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 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 1.0078250 1.0078250 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 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| 0.000368 0.000083 0.024708 0.006088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.666898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 549.8440316167 132 304 132 39 39 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 0 124.09570000000001 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.578610 0.000000 4.919210 1.551617 0.000000 3.675853 1.552838 2.544715 0.000000 6.109710 2.570187 1.548768 2.974290 0.000000 5.161560 2.573773 2.982878 1.546737 2.545061 0.000000 2.475211 1.562827 2.586485 2.562350 3.965685 3.951075 0.000000 6.162338 3.012919 2.559919 2.552987 1.545826 1.546149 4.455023 0.000000 3.400139 2.604196 3.103263 3.965903 4.549697 5.176771 1.555787 5.442309 0.000000 1.253784 2.525077 3.917309 2.977653 5.095125 4.413769 1.523585 5.331513 2.475059 0.000000 3.932573 1.114484 2.169168 2.173599 2.816248 2.820959 2.179582 3.389147 2.824637 2.739498 0.000000 5.004736 2.179114 1.110929 2.824270 2.183279 3.396962 2.794121 2.840245 3.409521 4.206695 3.084851 0.000000 5.305755 2.198617 1.106495 3.511749 2.181330 3.985544 2.840434 3.511339 2.753564 4.230592 2.501123 1.781456 0.000000 3.117892 2.197845 3.511545 1.108355 3.983458 2.186489 2.791642 3.511628 4.238568 2.591677 2.510340 3.835774 4.364090 0.000000 3.730864 2.179120 2.823301 1.110519 3.387473 2.183044 2.770107 2.833376 4.238748 3.308738 3.087323 2.648649 3.838176 1.775801 0.000000 7.023235 3.524515 2.186926 3.979793 1.107435 3.509764 4.767093 2.192913 5.167526 6.027713 3.821687 2.500806 2.509175 5.031410 4.214196 0.000000 6.385424 2.850533 2.181545 3.387503 1.110134 2.823319 4.297758 2.178371 4.723119 5.266125 2.642339 3.095588 2.492273 4.219692 4.070552 1.779279 0.000000 5.445043 2.853290 3.393771 2.181436 2.823229 1.110150 4.283087 2.178811 5.352209 4.580975 2.646883 4.077506 4.217018 2.503704 3.096344 3.834783 2.647662 0.000000 5.569864 3.528687 3.988580 2.187569 3.509445 1.107137 4.745986 2.193008 6.094604 5.023592 3.827374 4.224774 5.034451 2.515593 2.503761 4.357946 3.834505 1.779442 0.000000 2.602161 2.196608 2.857186 2.800107 4.273184 4.237081 1.107913 4.610821 2.187976 2.141485 3.098453 2.613051 3.232005 3.131543 2.547250 4.950184 4.843896 4.810220 4.896456 0.000000 7.170995 4.018272 3.519889 3.515357 2.190814 2.192793 5.511429 1.107217 6.443564 6.326463 4.213935 3.848902 4.349560 4.354735 3.844349 2.536448 2.499594 2.501868 2.539199 5.713791 0.000000 6.277593 3.420181 2.839135 2.831698 2.179696 2.180112 4.638984 1.109848 5.697088 5.597223 4.071685 2.668396 3.839739 3.835645 2.659929 2.504972 3.091874 3.092349 2.505297 4.525453 1.780891 0.000000 3.853862 2.839984 3.416448 4.269744 4.653516 5.311114 2.211041 5.639734 1.106750 2.775739 2.608612 4.013119 2.939391 4.453879 4.788081 5.320323 4.561539 5.255251 6.286768 3.115295 6.544427 6.089897 0.000000 4.335132 2.902096 2.808944 4.330461 4.264914 5.390659 2.202990 5.338964 1.103185 3.449421 3.252826 2.977915 2.204922 4.839219 4.491084 4.665442 4.540697 5.649748 6.354200 2.521283 6.316447 5.509279 1.787896 0.000000 3.270475 3.559950 4.130520 4.763512 5.616022 6.096390 2.206535 6.440908 1.104792 2.682464 3.812549 4.276162 3.790533 4.890027 4.913248 6.209057 5.825297 6.307049 6.941399 2.549618 7.471315 6.613808 1.791481 1.782558 0.000000 2.067131 2.776433 4.233894 3.290740 5.226599 4.495941 2.227964 5.516089 2.845707 1.125498 2.520136 4.772018 4.462113 2.773982 3.921680 6.220108 5.159575 4.384559 5.150055 3.113547 6.407214 5.983281 2.689239 3.873183 3.160452 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:9,8,5,6,3,4,10,7,2,1/E:(3,4)(5,6)/CRV:7.3,10.1/rA:26O1CCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s2;s5s6;s7;s1s7;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2957112 0.7926136 0.6254746 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= 4278 NPrTT= 21168 LenC2= 4126 LenP2D= 14692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.72D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.925679763036 -427.018511268966 -0.092831505930 -427.118690750879 -0.100179481913 -426.497024585510 0.621666165369 -427.119062699338 -0.622038113828 -427.190534815056 -0.071472115718 -427.190585511273 -0.000050696216 -427.190639985537 -0.000054474264 -427.190643869506 -0.000003883969 -427.190666509821 -0.000022640315 -427.190666588618 -0.000000078797 -427.190666577461 0.000000011157 -427.190666677092 -0.000000099631 -427.190666678272 -0.000000001180 -427.190666678355 -0.000000000083 -427.190666678345 0.000000000011 -427.190666678 16 4.248915358946e+02 -2.092729065014e+03 6.908028308245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 4160749568 MDV= 4122145592 LenX= 4122145592 LenY= 4122127727 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= 8778 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= 4160749172 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714835. 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= 8778 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= 4.48D-15 1.23D-09 XBig12= 9.34D+01 2.84D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 1.81D+01 1.07D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 4.15D-02 2.64D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 1.06D-05 2.80D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 2.79D-10 1.44D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 9.43D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.775 -3.004 96.065 -1.505 1.102 80.834 156.699 -15.031 152.928 -8.613 7.741 148.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.300S 2017-06-20T18:18:17.000+02:00 -18.76402 -9.98401 -9.91309 -9.90954 -9.89862 -9.89423 -9.89253 -9.89174 -9.89095 -9.89006 -0.95482 -0.76415 -0.72030 -0.66917 -0.65629 -0.59529 -0.54779 -0.53760 -0.50953 -0.49407 -0.43337 -0.40981 -0.40072 -0.39032 -0.38001 -0.37884 -0.36808 -0.36113 -0.33608 -0.32470 -0.32083 -0.31703 -0.30814 -0.29882 -0.29214 -0.27458 -0.26297 -0.25756 -0.19922 -0.07275 0.08591 0.09037 0.09158 0.09879 0.10188 0.11254 0.12314 0.12656 0.13200 0.13971 0.14255 0.15409 0.16293 0.17316 0.18007 0.18518 0.18946 0.19284 0.20550 0.20997 0.21310 0.21348 0.22108 0.24796 0.25942 0.26485 0.28184 0.28733 0.29637 0.30848 0.31583 0.32732 0.34875 0.35391 0.35949 0.37236 0.37433 0.39910 0.41623 0.41948 0.44090 0.46224 0.47424 0.48540 0.49878 0.50502 0.51373 0.52400 0.54150 0.60019 0.61875 0.71194 0.71396 0.73620 0.76418 0.78823 0.82891 0.83755 0.88434 0.92320 0.95676 0.96374 0.98255 1.02535 1.04962 1.07222 1.07453 1.08893 1.11158 1.12060 1.12662 1.13930 1.16504 1.19529 1.20866 1.23473 1.24897 1.29756 1.37436 1.45785 1.49390 1.67593 22.42546 22.51371 22.57737 22.60128 22.61593 22.66348 22.67035 22.68235 22.69309 41.51950 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 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 -0.179924 -0.017374 -0.449890 -0.442211 -0.406850 -0.405568 -0.128210 -0.381896 -0.741876 -0.111113 0.191917 0.195426 0.207595 0.217008 0.197869 0.200051 0.192308 0.190913 0.201917 0.238736 0.201482 0.190332 0.211302 0.238108 0.234804 0.155142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.179924 0.174543 -0.046869 -0.027333 -0.014491 -0.012738 0.110526 0.009919 -0.057662 0.044029 0.00000 -9.90083347e-01 8.42176155e-01 4.00682210e-01 1.09775133e+02 -3.00383098e+00 9.60654462e+01 -1.50543044e+00 1.10187421e+00 8.08337311e+01 -36.7174 -19.6073 -0.0006 -0.0003 -0.0003 6.1223 49.5994 56.2682 100.8866 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 49.2111 55.6015 100.8347 152.9444 201.5099 220.9021 258.5452 287.9334 345.2948 353.5441 379.3482 427.5178 447.8726 486.3172 575.6987 779.7941 784.5797 836.8564 870.3837 876.1663 889.3658 913.3427 916.6804 947.1647 986.5816 1044.5055 1050.8046 1057.9958 1081.6362 1092.4167 1112.7483 1134.6374 1156.0353 1192.6548 1217.5691 1255.8823 1258.8344 1267.5491 1278.0037 1308.9678 1314.3776 1328.8806 1336.0182 1339.2125 1342.6445 1361.4287 1381.0922 1388.5936 1458.9654 1461.5048 1464.3928 1469.1194 1473.3711 1477.6368 1481.7001 1643.4761 2823.0041 2925.6259 2957.8670 2962.3880 2964.7696 2965.2547 2967.1916 2979.5719 3006.4911 3018.1913 3027.6534 3028.1705 3032.6746 3042.1977 3074.4941 3088.8334 3.7224 4.5108 2.6067 2.0620 1.2872 1.7566 2.2055 2.4759 2.5801 2.3918 3.0778 3.0311 2.1453 2.0428 2.3519 1.8693 1.6595 2.2331 1.9809 1.4699 1.5385 1.8679 2.0190 2.2987 1.5962 2.2723 1.7061 1.2089 1.6400 2.3183 2.4891 1.7465 2.5763 1.4776 1.4379 1.2678 1.2438 1.3093 1.2676 1.2949 1.3187 1.4183 1.3885 1.5172 1.4962 1.4584 1.1790 1.2130 1.0871 1.0892 1.0880 1.0761 1.0680 1.0880 1.0463 8.0021 1.0834 1.0812 1.0623 1.0619 1.0622 1.0646 1.0632 1.0362 1.0854 1.0975 1.0977 1.0969 1.0991 1.1033 1.0990 1.0991 0.0053 0.0082 0.0156 0.0284 0.0308 0.0505 0.0869 0.1209 0.1812 0.1761 0.2610 0.3264 0.2535 0.2846 0.4593 0.6697 0.6019 0.9214 0.8842 0.6648 0.7170 0.9181 0.9996 1.2150 0.9154 1.4606 1.1099 0.7973 1.1305 1.6301 1.8159 1.3247 2.0286 1.2383 1.2559 1.1781 1.1613 1.2394 1.2199 1.3072 1.3423 1.4757 1.4602 1.6032 1.5891 1.5927 1.3250 1.3780 1.3634 1.3707 1.3746 1.3684 1.3659 1.3996 1.3535 12.7345 5.0871 5.4525 5.4759 5.4905 5.5009 5.5152 5.5149 5.4202 5.7802 5.8906 5.9287 5.9262 5.9558 6.0162 6.1207 6.1786 2.1192 6.6628 0.2768 1.0163 0.3585 0.2256 1.9591 2.4137 2.3026 1.3651 0.5419 0.1307 3.8914 2.6479 3.8084 0.7276 0.5345 4.6601 10.2522 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