Gaussian 09 GINC-KIMIK2062 CBGUSER 000131414 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25176.inp" -scrdir="/scratch/" chk=000131414.chk nprocshared=4 mem=3GB #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 000131414 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 16 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 7 29 16 30 16 5 6 17 18 8 19 20 10 21 22 9 10 23 9 11 12 13 14 24 15 25 16 26 15 27 28 1.4289 0.9721 1.351 0.9809 1.2224 1.5301 1.5299 1.0974 1.0977 1.5108 1.0979 1.0965 1.5087 1.0977 1.0955 1.5175 1.5121 1.0975 1.4103 1.4068 1.4076 1.3436 1.3941 1.0877 1.3941 1.0877 1.471 1.0858 1.389 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 5 5 5 6 6 17 4 4 4 8 8 19 4 4 4 10 10 21 1 1 1 9 9 10 5 5 9 7 7 8 6 6 7 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 6 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 10 23 10 23 23 9 11 11 8 12 12 7 13 13 14 24 24 15 25 25 16 26 26 15 27 27 14 28 28 3 13 13 108.6578 112.0399 113.9637 110.6221 107.8286 110.2133 107.2934 106.5673 113.6276 107.4966 111.2275 109.0453 109.6877 105.3812 113.9961 109.3673 107.3382 108.8811 112.1488 104.6772 111.5327 110.0047 104.5941 113.2007 108.458 108.6394 122.4284 118.4825 119.0873 122.6751 118.3283 118.9964 118.2481 120.8259 120.9085 121.1006 120.3647 118.5346 121.1223 120.3616 118.516 123.8398 120.9941 115.1635 119.8512 120.0332 120.1156 119.8416 120.0305 120.1279 124.2576 113.1 122.6424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 30 30 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 1 1 10 10 23 23 1 1 9 9 23 23 5 5 11 11 5 5 9 9 7 7 8 8 6 6 7 7 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 9 10 23 3 13 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 11 9 11 9 11 7 13 7 13 7 13 8 12 8 12 8 12 6 13 6 13 6 13 7 12 7 12 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 14 28 14 28 2 3 2 3 12 28 12 28 26.4609 152.9273 -90.5685 -0.0837 179.9222 -79.7727 159.4732 44.5885 45.0652 -75.689 169.4263 161.2368 40.4827 -74.4021 64.7774 -57.3592 -170.3819 -60.2782 177.5852 64.5625 -175.9283 61.9351 -51.0876 62.5655 -117.9242 -177.5548 1.9555 -62.6229 116.8874 -65.0559 116.4516 57.3478 -121.1447 172.7094 -5.7831 65.3959 -114.4134 -59.3013 120.8894 -179.9421 0.2486 -48.7223 129.7689 76.7993 -104.7096 -162.6629 15.8283 -0.0433 179.7648 -179.5507 0.2574 -179.826 0.3102 -0.299 179.8371 179.7483 -0.2118 -0.0682 179.9717 0.1037 179.4938 -178.3485 1.0416 0.1438 -179.8943 -179.9899 -0.028 -0.0887 179.9976 179.8722 -0.0416 -90.0773 89.9286 90.5004 -89.4938 0.0517 179.9654 -179.9102 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7197 LenP2D= 24437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.86D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00329 0.00530 0.00656 0.00926 0.01157 0.01300 0.01544 0.02035 0.02068 0.02080 0.02100 0.02183 0.02192 0.02209 0.02293 0.02422 0.02657 0.03089 0.03686 0.04620 0.04758 0.05290 0.05533 0.05968 0.06290 0.07458 0.07975 0.08593 0.08849 0.09539 0.09609 0.09709 0.12330 0.13331 0.14632 0.15838 0.15863 0.15997 0.15999 0.16002 0.16185 0.16903 0.18945 0.21545 0.21959 0.22063 0.22422 0.22902 0.23747 0.24738 0.25633 0.28220 0.28551 0.29289 0.30373 0.30814 0.31116 0.32404 0.33678 0.33923 0.33943 0.33964 0.34006 0.34094 0.34142 0.35067 0.35087 0.35186 0.35292 0.35314 0.37108 0.40285 0.41203 0.44079 0.45744 0.46734 0.46878 0.47331 0.48338 0.50899 0.52970 0.66015 0.86634 RFO step: Lambda=-3.38558237D-08. 1 2 0.00045990 0.00000011 0.00000014 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.79888 1.87532 2.66695 1.88212 2.37960 2.93381 2.94481 2.09133 2.09293 2.87894 2.09025 2.09148 2.85807 2.09545 2.07676 2.88556 2.91078 2.09688 2.69625 2.67788 2.67466 2.59315 2.67029 2.07279 2.66821 2.07312 2.78411 2.07512 2.66711 2.07067 2.06980 1.89305 1.87603 1.99906 1.92172 1.89280 1.91474 1.86316 1.86681 1.99930 1.89396 1.89156 1.89284 1.90985 1.87233 1.99052 1.86681 1.90616 1.88091 1.92018 1.89644 1.88047 1.95076 1.90330 1.96621 1.87800 1.88311 2.13722 2.08250 2.06347 2.13648 2.05713 2.08954 2.03911 2.21454 2.02946 2.12661 2.07120 2.08537 2.11833 2.08022 2.08460 2.28322 2.07051 1.92938 2.08742 2.09546 2.10030 2.08097 2.09789 2.10431 2.09695 2.02891 2.15730 3.00277 -1.11128 0.96925 -0.00289 -3.13630 -1.34611 2.81948 0.79164 0.82131 -1.29627 2.95907 2.85843 0.74084 -1.28700 1.11019 -0.96749 -3.01683 -1.06094 -3.13863 1.09521 -3.07778 1.12772 -0.92162 1.07837 -2.06439 -3.08662 0.05381 -1.04944 2.09098 -1.16331 1.99250 0.90636 -2.22102 2.97132 -0.15606 1.10066 -2.04898 -1.05913 2.07442 -3.13255 0.00100 -0.72455 2.40436 1.39577 -1.75850 -2.81698 0.31194 -0.00279 -3.13620 3.13996 0.00655 3.13380 -0.00463 -0.00891 3.13585 -3.13418 0.01705 -0.00040 -3.13236 -0.05986 3.09671 3.09588 -0.03074 0.00496 -3.13774 -3.13982 0.00066 -0.00367 -3.13911 3.12827 -0.00718 -0.04990 3.10019 3.07766 -0.05544 0.00143 3.13685 -3.13905 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0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 -0.00064 -0.00065 -0.00063 0.00001 -0.00003 0.00004 0.00006 0.00005 0.00004 0.00007 0.00006 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00006 -0.00006 -0.00010 -0.00011 -0.00009 -0.00009 -0.00005 -0.00009 0.00003 0.00000 -0.00007 -0.00011 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00005 0.00009 0.00006 0.00009 0.00003 0.00007 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00013 -0.00006 0.00009 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00074 0.00070 0.00060 0.00056 0.00002 0.00001 0.00003 0.00002 0.00007 -0.00001 -0.00003 -0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00007 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00013 -0.00003 0.00000 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0.00001 -0.00004 -0.00047 -0.00053 -0.00029 -0.00035 -0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00002 -0.00012 -0.00002 -0.00003 0.00002 -0.00012 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00008 -0.00003 0.00001 -0.00002 -0.00002 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00003 -0.00001 -0.00001 0.00014 0.00005 0.00004 0.00000 -0.00008 -0.00001 0.00006 -0.00002 0.00012 -0.00010 0.00002 -0.00004 -0.00004 0.00003 -0.00019 0.00013 0.00003 0.00010 0.00000 -0.00007 0.00011 0.00011 -0.00007 -0.00013 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00002 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00011 0.00004 -0.00045 -0.00046 -0.00047 0.00005 -0.00004 0.00017 0.00021 0.00022 0.00019 0.00023 0.00024 0.00012 0.00016 0.00017 0.00011 0.00000 0.00000 0.00009 -0.00002 -0.00003 0.00008 -0.00002 -0.00003 -0.00015 -0.00016 -0.00022 -0.00023 -0.00023 -0.00024 -0.00050 -0.00072 -0.00038 -0.00060 -0.00040 -0.00062 0.00021 0.00016 0.00008 0.00003 0.00018 0.00013 0.00028 0.00047 0.00041 0.00060 0.00032 0.00051 -0.00005 0.00000 -0.00004 0.00001 0.00003 0.00004 0.00001 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00028 0.00023 0.00006 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00027 0.00018 0.00031 0.00022 0.00001 0.00005 -0.00002 0.00002 2.79892 1.87529 2.66683 1.88211 2.37957 2.93383 2.94469 2.09132 2.09293 2.87896 2.09024 2.09147 2.85805 2.09543 2.07679 2.88558 2.91086 2.09685 2.69626 2.67786 2.67465 2.59307 2.67029 2.07278 2.66821 2.07311 2.78402 2.07512 2.66708 2.07066 2.06979 1.89319 1.87609 1.99910 1.92172 1.89272 1.91473 1.86322 1.86679 1.99942 1.89386 1.89157 1.89280 1.90981 1.87236 1.99032 1.86694 1.90619 1.88102 1.92018 1.89637 1.88058 1.95087 1.90323 1.96608 1.87800 1.88309 2.13726 2.08247 2.06345 2.13645 2.05717 2.08954 2.03904 2.21456 2.02951 2.12662 2.07122 2.08534 2.11834 2.08022 2.08459 2.28315 2.07053 1.92943 2.08742 2.09545 2.10032 2.08097 2.09789 2.10431 2.09702 2.02880 2.15734 3.00232 -1.11174 0.96878 -0.00284 -3.13634 -1.34594 2.81969 0.79186 0.82150 -1.29605 2.95931 2.85855 0.74100 -1.28683 1.11030 -0.96749 -3.01684 -1.06086 -3.13865 1.09519 -3.07770 1.12770 -0.92165 1.07822 -2.06456 -3.08684 0.05357 -1.04967 2.09074 -1.16381 1.99178 0.90598 -2.22162 2.97092 -0.15668 1.10086 -2.04882 -1.05906 2.07445 -3.13237 0.00113 -0.72428 2.40483 1.39618 -1.75789 -2.81667 0.31245 -0.00284 -3.13620 3.13992 0.00656 3.13382 -0.00459 -0.00890 3.13587 -3.13416 0.01709 -0.00043 -3.13237 -0.05958 3.09694 3.09593 -0.03073 0.00494 -3.13773 -3.13986 0.00066 -0.00365 -3.13913 3.12827 -0.00722 -0.04963 3.10037 3.07797 -0.05522 0.00144 3.13690 -3.13907 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.002465 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.003790e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 7 29 16 30 16 5 6 17 18 8 19 20 10 21 22 9 10 23 9 11 12 13 14 24 15 25 16 26 15 27 28 1.4811 0.9924 1.4113 0.996 1.2592 1.5525 1.5583 1.1067 1.1075 1.5235 1.1061 1.1068 1.5124 1.1089 1.099 1.527 1.5403 1.1096 1.4268 1.4171 1.4154 1.3722 1.4131 1.0969 1.412 1.097 1.4733 1.0981 1.4114 1.0958 1.0953 -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 = -0.0001|-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 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 7 16 5 5 5 6 6 17 4 4 4 8 8 19 4 4 4 10 10 21 1 1 1 9 9 10 5 5 9 7 7 8 6 6 7 8 8 14 9 9 15 10 10 16 11 11 15 12 12 14 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 6 17 18 17 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 10 23 10 23 23 9 11 11 8 12 12 7 13 13 14 24 24 15 25 25 16 26 26 15 27 27 14 28 28 3 13 13 108.4637 107.4887 114.5376 110.1067 108.4494 109.7065 106.7513 106.9602 114.5514 108.5156 108.3783 108.4519 109.4261 107.2769 114.0483 106.9604 109.2149 107.7682 110.0184 108.6578 107.743 111.7703 109.051 112.6555 107.6015 107.8943 122.4536 119.3185 118.2278 122.4114 117.8651 119.7219 116.8321 126.8838 116.2794 121.8459 118.6712 119.4827 121.3714 119.1876 119.4387 130.8191 118.6313 110.5451 119.6002 120.0612 120.3386 119.2309 120.2001 120.5681 120.1464 116.2479 123.6039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 30 30 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 4 4 21 21 22 22 1 1 10 10 23 23 1 1 9 9 23 23 5 5 11 11 5 5 9 9 7 7 8 8 6 6 7 7 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 9 10 23 3 13 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 11 9 11 9 11 7 13 7 13 7 13 8 12 8 12 8 12 6 13 6 13 6 13 7 12 7 12 14 24 14 24 15 25 15 25 16 26 16 26 15 27 15 27 14 28 14 28 2 3 2 3 12 28 12 172.0461 -63.6715 55.534 -0.1656 -179.6966 -77.1266 161.5446 45.3577 47.0577 -74.271 169.5421 163.7758 42.447 -73.7398 63.6093 -55.4333 -172.8519 -60.7877 -179.8303 62.7512 -176.3438 64.6136 -52.8049 61.7859 -118.2809 -176.8503 3.0829 -60.1287 119.8045 -66.6525 114.1616 51.9308 -127.255 170.2443 -8.9416 63.0629 -117.3978 -60.6838 118.8554 -179.4819 0.0573 -41.5139 137.7599 79.9718 -100.7544 -161.4012 17.8726 -0.1599 -179.6909 179.9063 0.3753 179.5533 -0.2652 -0.5107 179.6708 -179.5753 0.9768 -0.0232 -179.4711 -3.4296 177.4284 177.3806 -1.7614 0.2843 -179.779 -179.8986 0.0381 -0.2101 -179.8579 179.2365 -0.4114 -2.8589 177.628 176.3369 -3.1762 0.082 179.7285 -179.8546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.624093 0.000000 5.246856 2.275641 0.000000 3.605061 4.088700 4.748631 0.000000 3.189382 5.350744 5.963943 1.530132 0.000000 2.930168 3.481442 3.491784 1.529851 2.565790 0.000000 1.428895 4.567233 4.617048 3.203158 3.039757 2.592726 0.000000 3.117856 5.430288 6.260954 2.544956 1.510787 3.283919 2.569595 0.000000 2.436469 5.086864 5.708207 3.184471 2.560598 3.292451 1.517530 1.410329 0.000000 2.409673 3.217376 3.253923 2.548336 3.139577 1.508727 1.512111 3.149567 2.529301 0.000000 4.408800 6.356504 7.475983 3.595784 2.507761 4.587681 3.843500 1.406837 2.428441 4.462082 0.000000 3.465095 5.766678 6.545413 4.487435 3.835116 4.599402 2.512258 2.427959 1.407593 3.601361 2.776594 0.000000 3.514831 2.355449 2.365952 3.559515 4.367786 2.481746 2.485754 4.233795 3.454221 1.343604 5.415891 4.185196 0.000000 5.044080 6.905738 8.121428 4.786195 3.803447 5.592796 4.329166 2.438994 2.812821 5.138963 1.394060 2.408312 5.900713 0.000000 4.661299 6.641404 7.708947 5.149039 4.321872 5.597579 3.809165 2.812117 2.439967 4.789213 2.408378 1.394119 5.376422 1.388983 0.000000 4.759526 1.350962 1.222393 4.001695 5.172964 2.936791 3.871082 5.302012 4.758401 2.483988 6.435263 5.533458 1.470961 7.018286 6.622253 0.000000 4.313785 3.569777 4.748493 1.097430 2.174513 2.169096 3.574001 2.706259 3.323545 2.813598 3.500111 4.422699 3.519125 4.557668 4.942393 3.827766 0.000000 4.382270 4.615942 5.160057 1.097744 2.138899 2.131650 4.198300 3.443339 4.231208 3.461208 4.343893 5.546979 4.401101 5.630714 6.136542 4.584288 1.759663 0.000000 4.212622 6.067163 6.843333 2.134659 1.097881 3.456976 4.115232 2.137830 3.443095 4.185407 2.548010 4.564858 5.360846 3.941468 4.765728 6.046990 2.582140 2.312505 0.000000 2.676135 5.948278 6.174138 2.181387 1.096462 2.731053 3.034772 2.144959 2.881583 3.336144 3.202737 4.190912 4.665504 4.417747 4.813851 5.540939 3.084874 2.585442 1.745324 0.000000 2.602108 4.434680 3.972676 2.158519 2.791503 1.097705 2.831006 3.695257 3.708115 2.133795 5.045798 5.065256 3.188202 6.104032 6.112148 3.688846 3.070976 2.465553 3.657528 2.512785 0.000000 3.911762 2.949024 2.833742 2.130586 3.474361 1.095477 3.527165 4.255433 4.274816 2.173146 5.481468 5.510205 2.616226 6.482470 6.494557 2.470986 2.495272 2.362003 4.217060 3.704657 1.736201 0.000000 2.009112 4.819843 4.730209 4.234957 4.112343 3.482408 1.097501 3.444243 2.135891 2.133495 4.563442 2.540676 2.573270 4.761037 3.934409 4.035752 4.489741 5.241488 5.171136 4.093512 3.714430 4.278054 0.000000 5.168218 6.899280 8.092064 3.805148 2.705344 5.041691 4.734321 2.170121 3.419779 5.196312 1.087725 3.864113 6.191797 2.138981 3.384226 7.075545 3.705513 4.314633 2.277856 3.427884 5.461483 5.862820 5.546810 0.000000 3.668626 5.904264 6.498004 5.228456 4.725921 5.061205 2.706806 3.419526 2.170773 3.824866 3.864110 1.087728 4.156185 3.384061 2.138835 5.552068 5.174175 6.312029 5.547267 4.977882 5.493832 5.911288 2.267738 4.951466 0.000000 3.830089 2.931879 2.953930 4.472481 5.078339 3.480873 2.704481 4.655137 3.617784 2.118155 5.736358 3.998944 1.085755 5.976343 5.220508 2.168127 4.364666 5.390979 6.092185 5.362167 4.108797 3.700098 2.343397 6.624204 3.704538 0.000000 6.099214 7.768061 9.114457 5.660604 4.661168 6.586600 5.415022 3.420260 3.898735 6.193841 2.153600 3.394196 6.920422 1.085923 2.149906 7.985274 5.360760 6.420906 4.599372 5.296184 7.109393 7.443196 5.822612 2.457209 4.279040 6.978691 0.000000 5.528922 7.345053 8.450876 6.202771 5.407673 6.593699 4.665688 3.897963 3.421120 5.671417 3.394244 2.153568 6.110532 2.149980 1.085855 7.356727 5.937927 7.200611 5.827660 5.879982 7.121681 7.461824 4.590609 4.279253 2.456884 5.796289 2.478866 0.000000 0.972131 6.409592 6.189794 4.033678 3.241522 3.669702 1.968641 2.979934 2.405977 3.208219 4.089894 3.266082 4.337149 4.644748 4.306391 5.635065 4.732700 4.799154 4.144972 2.644818 3.343047 4.714051 2.462063 4.840616 3.552793 4.566438 5.647530 5.146686 0.000000 6.469406 0.980929 2.409282 4.731101 6.098681 4.142187 5.488777 6.304314 6.038282 4.081477 7.208943 6.742273 3.223391 7.800488 7.588546 1.944707 4.210178 5.082895 6.744870 6.689219 5.032058 3.404979 5.749980 7.677478 6.880928 3.787572 8.630862 8.286647 7.285373 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2.935819 2.955056 4.498665 1.558327 2.616883 0.000000 1.481101 4.525822 4.865237 3.231880 3.062769 2.600595 0.000000 3.070161 5.574023 6.423714 2.587808 1.523472 3.328446 2.588998 0.000000 2.429763 5.281947 5.670737 3.231964 2.586421 3.323769 1.526974 1.426794 0.000000 2.501699 3.003587 3.709786 2.576178 3.180737 1.512428 1.540318 3.180919 2.552681 0.000000 4.367586 6.657170 7.418764 3.656182 2.538368 4.644801 3.865198 1.417074 2.440584 4.491211 0.000000 3.485535 6.159427 6.086243 4.544933 3.873358 4.627821 2.520954 2.457938 1.415371 3.611296 2.798848 0.000000 3.631327 2.449778 2.410342 3.651807 4.426884 2.581039 2.475332 4.230697 3.410664 1.372235 5.388665 4.082737 0.000000 5.039958 7.375463 7.743101 4.864163 3.854134 5.657677 4.363654 2.473442 2.838087 5.173171 1.413057 2.435544 5.841969 0.000000 4.683360 7.155572 7.134322 5.230432 4.380819 5.652846 3.838412 2.857999 2.465278 4.815412 2.441085 1.411955 5.283082 1.411372 0.000000 4.980404 1.411289 1.259229 4.279117 5.389565 3.245161 3.915479 5.379664 4.750410 2.587789 6.460699 5.395650 1.473285 6.951905 6.479260 0.000000 4.316742 3.597624 5.167778 1.106682 2.194605 2.194581 3.626588 2.760844 3.392998 2.842519 3.565514 4.504168 3.596607 4.644401 5.040650 4.030868 0.000000 4.325208 4.223304 6.170751 1.107530 2.173749 2.156356 4.222723 3.500168 4.285457 3.489299 4.431852 5.616066 4.518790 5.735535 6.238666 4.937729 1.779453 0.000000 4.140612 5.988408 7.471066 2.173573 1.106112 3.526704 4.143956 2.147363 3.469664 4.235404 2.574936 4.604479 5.431398 3.987505 4.823685 6.287088 2.608973 2.378934 0.000000 2.551696 5.634401 6.969550 2.172253 1.106763 2.741476 3.021711 2.160432 2.889287 3.349452 3.253098 4.217135 4.705808 4.484926 4.875520 5.763354 3.088204 2.580751 1.782010 0.000000 2.517760 3.798750 5.277480 2.160114 2.793411 1.108862 2.774325 3.678910 3.673165 2.130866 5.049383 5.030850 3.297813 6.113847 6.108472 4.060117 3.083080 2.475804 3.688536 2.464519 0.000000 3.924946 2.154778 4.075368 2.182517 3.543713 1.098975 3.525533 4.309780 4.304412 2.152474 5.551775 5.531212 2.718091 6.553135 6.546323 2.847747 2.535954 2.425927 4.316143 3.733174 1.793607 0.000000 2.120804 4.879772 4.691933 4.274291 4.144980 3.494498 1.109622 3.466989 2.141878 2.157351 4.581113 2.531462 2.519932 4.783419 3.943290 3.976689 4.552163 5.277212 5.207886 4.094389 3.672326 4.271706 0.000000 5.105224 7.149692 8.148080 3.846596 2.714112 5.091395 4.752007 2.168575 3.432339 5.220155 1.096871 3.895716 6.178568 2.173820 3.432759 7.140478 3.746038 4.389169 2.279655 3.469104 5.463742 5.933230 5.565687 0.000000 3.696061 6.307306 5.860780 5.272513 4.755899 5.063254 2.692843 3.448143 2.172837 3.812275 3.895843 1.097045 4.016429 3.428477 2.172498 5.338848 5.250519 6.362983 5.583278 4.984255 5.430659 5.899442 2.226420 4.992702 0.000000 3.869724 3.379585 2.556308 4.536415 5.071192 3.549161 2.614154 4.576245 3.485905 2.129072 5.628778 3.793347 1.098104 5.828957 5.027299 2.124131 4.445930 5.483908 6.095992 5.321742 4.155940 3.800837 2.191257 6.538218 3.452819 0.000000 6.101127 8.301218 8.661761 5.744957 4.717367 6.660563 5.459381 3.460319 3.933789 6.235046 2.179134 3.433450 6.865403 1.095751 2.180586 7.911409 5.450133 6.536267 4.649558 5.375962 7.131185 7.524878 5.855093 2.501791 4.339698 6.837336 0.000000 5.567778 7.949873 7.671393 6.292783 5.476101 6.652004 4.700150 3.953256 3.454406 5.699025 3.438870 2.179246 6.001625 2.182649 1.095288 7.158816 6.046392 7.312473 5.896481 5.950530 7.121136 7.513337 4.600847 4.343785 2.502122 5.585367 2.521871 0.000000 0.992375 5.345086 5.861818 4.120838 3.932279 3.152110 2.027180 4.014151 3.289928 2.709062 5.340551 4.254227 3.654560 5.988818 5.535201 4.911217 4.898089 4.778835 4.959000 3.299955 2.571626 3.969537 2.350286 6.072903 4.270176 3.873831 7.059251 6.360801 0.000000 6.365045 0.995977 2.347116 4.735976 6.160526 3.920119 5.487966 6.509065 6.224288 3.979927 7.532820 7.031488 3.276989 8.214272 7.988344 1.956663 4.397333 5.009586 6.864724 6.596476 4.728139 3.035999 5.770214 7.994370 7.137514 4.074998 9.102194 8.735731 6.279296 0.000000 0.8447613 0.3345955 0.3046984 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7179 LenP2D= 24290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.34D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.160683110448 -728.173525757514 -0.012842647066 -728.380541381222 -0.207015623708 -727.435194910573 0.945346470650 -728.392656186144 -0.957461275571 -728.489489404230 -0.096833218087 -728.492182264424 -0.002692860194 -728.492423145975 -0.000240881551 -728.492516135680 -0.000092989705 -728.492519085816 -0.000002950136 -728.492512151835 0.000006933981 -728.492512238517 -0.000000086683 -728.492512452918 -0.000000214400 -728.492512559767 -0.000000106849 -728.492512596200 -0.000000036433 -728.492512597871 -0.000000001671 -728.492512597917 -0.000000000046 -728.492512597917 0.000000000000 -728.492512598 18 7.259267193284e+02 -3.869213545661e+03 1.330538539820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20260356e+00 -3.39550767e-03 8.25070154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012503129 0.027399035 -0.016471703 0.014158292 -0.005460011 0.030728474 -0.047435962 0.010633921 -0.015116858 -0.001556793 0.006765370 -0.002366332 0.006727185 0.001595962 0.004983964 -0.001954393 0.001902322 -0.002103209 -0.000251488 -0.018829262 0.009354349 0.002693068 0.011635585 0.002633049 -0.001824711 -0.007914295 0.000151332 -0.003528809 0.013879205 -0.001372187 -0.000383625 0.004266861 0.001009994 -0.005161734 -0.002894440 -0.004153066 0.009700698 -0.013160064 0.000220950 0.010736383 0.001789047 0.008299639 0.004682448 -0.013331658 -0.002271723 0.025683772 -0.003122534 -0.014988281 0.001233747 -0.003775390 0.004372823 -0.002340500 0.006236184 0.002261290 0.005279340 0.001933526 0.003286294 -0.005537288 0.002490624 -0.006592978 0.003416120 0.002769203 -0.006115921 -0.007210642 -0.004676535 0.001885308 -0.002183767 -0.012324587 0.004824095 -0.000470495 0.006204097 0.002066537 -0.004134558 -0.003720796 -0.004119820 0.001057134 -0.008077161 -0.003494002 0.005687955 -0.000406796 0.003832999 0.003205690 -0.005900065 -0.000115406 0.014534084 0.002132190 -0.006242191 -0.012318019 0.001960462 0.005612584 0.047435962 0.009886912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.513558680789 -728.513572008944 -0.000013328155 -728.513571227988 0.000000780956 -728.513572208653 -0.000000980665 -728.513572210906 -0.000000002253 -728.513572227968 -0.000000017063 -728.513572228655 -0.000000000686 -728.513572228687 -0.000000000032 -728.513572228701 -0.000000000014 -728.513572229 9 7.249344476583e+02 -3.838574082674e+03 1.315894426202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808531 -18.773127 -18.761224 -10.036418 -9.971180 -9.943465 -9.922690 -9.918143 -9.917175 -9.909143 -9.908805 -9.907459 -9.904928 -9.902612 -9.900385 -9.896262 -1.011616 -0.940388 -0.928880 -0.788434 -0.758708 -0.719188 -0.697593 -0.678738 -0.647044 -0.611051 -0.582832 -0.558388 -0.540650 -0.509951 -0.507135 -0.463111 -0.457052 -0.451053 -0.425322 -0.412206 -0.408723 -0.397261 -0.392488 -0.385395 -0.379219 -0.373226 -0.361657 -0.352772 -0.341522 -0.329811 -0.320061 -0.311772 -0.305174 -0.290518 -0.289126 -0.281743 -0.273839 -0.244892 -0.236714 -0.228070 -0.226512 -0.216946 -0.094972 -0.043912 -0.037603 0.022857 0.035419 0.040493 0.084304 0.092807 0.098814 0.109202 0.117128 0.118102 0.124598 0.131131 0.131747 0.136394 0.144480 0.152116 0.159928 0.170509 0.174195 0.174965 0.183722 0.203845 0.205611 0.215511 0.226240 0.229638 0.240394 0.246238 0.256937 0.268099 0.275596 0.278921 0.292378 0.297864 0.306840 0.312955 0.330373 0.341219 0.342829 0.355019 0.361125 0.365625 0.370647 0.378366 0.380971 0.383789 0.392720 0.403589 0.407834 0.414342 0.425464 0.433849 0.446115 0.457298 0.465611 0.471617 0.484371 0.496028 0.507825 0.524546 0.536197 0.560988 0.572209 0.579872 0.585644 0.604333 0.617223 0.624907 0.635337 0.650496 0.672763 0.677203 0.694259 0.710562 0.721247 0.758458 0.776134 0.785014 0.800331 0.817960 0.826426 0.840594 0.874341 0.895530 0.915129 0.931895 0.937807 0.959080 0.982709 1.002173 1.016645 1.031341 1.052540 1.070108 1.091033 1.100939 1.140777 1.151613 1.168996 1.180830 1.216637 1.221761 1.249256 1.267845 1.314949 1.396639 1.406361 1.455840 1.488461 1.566885 1.706742 1.733792 22.290333 22.393678 22.512093 22.548317 22.577912 22.588422 22.627577 22.666230 22.677845 22.695579 22.700572 22.727827 22.798385 41.450989 41.510603 41.544953 29.116411 29.118086 29.117327 15.957420 15.958030 15.955434 15.953800 15.953895 15.954633 15.954446 15.955714 15.955833 15.954511 15.958475 15.955847 15.956400 2.502008 2.508413 2.850994 1.504203 1.539061 1.447523 1.611320 1.569944 1.685408 1.516240 1.701218 1.493248 1.522878 1.443974 1.640569 1.429933 1.081480 1.423233 1.283330 1.348859 2.106647 1.388332 1.545535 1.380929 1.320728 1.319286 1.236025 1.313244 1.927507 1.211776 1.516512 1.378496 1.425077 1.435306 1.459145 1.719817 2.328357 1.471968 2.250042 2.317744 1.274969 1.259683 1.875722 1.512835 1.419384 2.008222 1.445684 1.569305 1.558357 1.309009 1.314144 1.300277 1.956385 1.186684 1.283583 1.250877 1.156036 1.274327 1.446481 2.071902 1.281947 1.806964 1.252893 1.287333 1.461125 1.509877 1.314197 1.348901 1.452083 1.211181 1.123004 1.526729 1.277688 1.452696 1.773896 1.392484 1.120571 1.398809 1.557469 1.740394 1.753201 1.760043 1.894045 1.684576 1.644990 1.785834 1.627915 1.893937 1.853397 1.763354 2.650315 2.101129 1.939577 1.726048 1.940260 1.679613 1.991404 2.056299 1.684625 2.743328 2.379068 2.156375 2.185276 2.100612 2.015491 2.321686 2.088904 2.070967 2.355589 2.429824 2.751962 2.714672 2.292825 2.540289 2.406076 2.187760 2.184999 2.249154 2.257283 2.501263 2.502718 2.562323 2.624749 2.643088 2.757017 2.774063 2.735251 2.956287 2.967105 2.965712 2.918693 3.021303 2.890636 2.914857 3.049822 3.063943 2.976119 2.816322 2.838488 2.762257 2.703147 2.690965 2.628470 2.722072 2.661472 3.079882 2.795815 2.922680 2.797956 3.030611 2.888287 2.896495 2.998643 4.829567 5.135880 4.912703 57.413248 57.406636 57.408295 57.401178 57.406403 57.408484 57.388307 57.402900 57.385475 57.389793 57.397040 57.396530 57.389418 105.854893 105.848594 105.841611 7.249344476583D+02 PT6508.500S 2017-07-16T13:32:25.000+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 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.429513 -0.376619 -0.206040 -0.418196 -0.590308 -0.572418 -0.474707 0.404497 0.275066 0.630585 -0.454116 -0.446343 -0.491839 -0.238280 -0.241779 0.082089 0.238703 0.215299 0.214235 0.227748 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85941 0.94647 0.92947 1.16340 1.19136 1.07265 0.39740 0.43004 0.31728 1.13238 0.85938 0.95394 0.89003 1.11653 1.15099 1.17475 0.35107 0.39114 0.42268 1.13255 0.85915 0.97635 0.86017 1.14985 1.10499 1.11447 0.35673 0.29765 0.40743 1.17433 0.81423 0.72695 0.62545 0.84393 0.91838 0.88103 0.04125 0.20777 0.17026 1.17424 0.81415 0.72021 0.69574 0.87443 0.87244 0.93641 0.11623 0.15325 0.20798 1.17422 0.81414 0.72043 0.69581 0.93397 0.85609 0.90111 0.19505 0.12017 0.13437 1.17441 0.81387 0.73158 0.75911 0.90094 0.84408 0.81465 0.17061 0.13988 0.12267 1.17442 0.81383 0.75761 0.41018 0.86875 0.88824 0.81574 -0.02801 -0.10996 0.02352 1.17436 0.81384 0.75472 0.40187 0.84313 0.91499 0.83493 -0.01456 -0.13690 0.00179 1.17456 0.81379 0.76600 0.39709 0.84727 0.92229 0.74671 -0.03796 -0.21447 0.06909 1.17439 0.81402 0.75289 0.55576 0.86749 0.91421 0.83132 0.13140 0.17579 0.22257 1.17439 0.81402 0.75368 0.55473 0.86797 0.91097 0.83369 0.14437 0.15591 0.23134 1.17434 0.81404 0.74553 0.58838 0.85625 0.94181 0.83381 0.14104 0.15065 0.23896 1.17442 0.81414 0.75623 0.53029 0.87695 0.89926 0.82634 0.17881 0.00010 0.17736 1.17440 0.81415 0.75426 0.53052 0.86691 0.91892 0.82288 0.10531 0.12732 0.12941 1.17467 0.81387 0.80788 0.24994 0.86935 0.78820 0.77519 0.13633 0.06675 0.14573 0.51270 0.25618 0.51464 0.27107 0.51570 0.27846 0.50778 0.25145 0.50803 0.28989 0.50912 0.20786 0.51814 0.25930 0.51674 0.24916 0.51685 0.25681 0.50969 0.24775 0.51591 0.25553 0.51584 0.25383 0.48836 0.16800 0.47194 0.14685 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.439859 -0.442882 -0.259351 -0.403569 -0.565078 -0.545360 -0.471803 0.385682 0.411826 0.515622 -0.439843 -0.441078 -0.484815 -0.233912 -0.244097 0.172097 0.231126 0.214290 0.205844 0.240772 0.202087 0.283026 0.222555 0.234097 0.226335 0.242553 0.228556 0.230328 0.343639 0.381210 0.00000 2.11996488e-01 7.22342023e-01 -3.32012109e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5388 1.8360 -0.0844 1.9153 -95.7660 -94.0019 -88.8653 -12.9057 5.5569 5.1433 -2.8883 -1.1241 4.0124 -12.9057 5.5569 5.1433 -2.3970 17.0532 -22.3043 33.8059 36.7924 38.0810 -28.7352 3.9389 -10.8269 0.1773 -3145.7083 -1099.1043 -586.4889 -279.9063 -25.8093 -138.3900 19.4486 11.7776 -19.1812 -823.5622 -589.5257 -289.3310 23.1122 27.8438 -18.5821 0 -728.5135722 7.425E-9 1.531E-5 -2.1473508,-0.8357651,2.9831159,-9.5950587,4.131416,3.8239076 C01 [X(C13H14O3)] 0.2119965 0.722342 -0.0332012 @ -0.000015199 -0.000000719 -0.000033449 0.000025501 -0.000040570 -0.000039516 0.000018327 0.000026957 -0.000010786 -0.000027180 -0.000020254 -0.000019054 0.000004272 -0.000000662 0.000000670 0.000034089 0.000011973 0.000012307 0.000023004 0.000001629 0.000005540 0.000010176 0.000004118 -0.000002894 0.000001741 -0.000028586 0.000007665 -0.000049589 -0.000040719 0.000030857 -0.000009262 0.000001270 -0.000005312 -0.000000334 0.000005947 0.000005541 0.000008084 0.000040636 0.000009595 -0.000001848 -0.000010940 -0.000005023 0.000002688 0.000005795 0.000006467 -0.000022718 0.000020776 0.000027299 0.000000451 0.000002978 0.000000513 0.000007005 0.000002543 0.000001279 -0.000005194 -0.000005493 0.000004931 0.000004456 -0.000002764 0.000002106 -0.000011120 0.000003421 0.000003256 -0.000013978 0.000003053 -0.000004671 0.000000387 0.000012412 -0.000002469 0.000000925 -0.000003470 0.000002638 -0.000000311 -0.000000102 0.000001239 0.000003314 -0.000001626 0.000003518 -0.000003519 0.000000051 0.000001607 -0.000003405 -0.000000476 0.000003163 0.000015380 0.000006622 -0.000003588 0.000003856 0.000006202 -0.000003428 204.13729999999993 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000131414 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26461.inp" -scrdir="/scratch/" chk=000131414-Freq.chk nprocshared=4 mem=3GB #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 000131414 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 16 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000035 0.016218 0.006836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.372522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.2316634537 188 440 188 58 58 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.387197 0.000000 5.993738 2.315683 0.000000 3.571223 3.848095 5.506262 0.000000 3.122116 5.227873 6.577035 1.552503 0.000000 2.935819 2.955056 4.498665 1.558327 2.616883 0.000000 1.481101 4.525822 4.865237 3.231880 3.062769 2.600595 0.000000 3.070160 5.574023 6.423713 2.587807 1.523471 3.328446 2.588998 0.000000 2.429763 5.281947 5.670737 3.231963 2.586421 3.323769 1.526974 1.426795 0.000000 2.501699 3.003588 3.709786 2.576178 3.180736 1.512428 1.540318 3.180918 2.552680 0.000000 4.367586 6.657170 7.418764 3.656182 2.538368 4.644801 3.865198 1.417075 2.440584 4.491211 0.000000 3.485535 6.159426 6.086242 4.544933 3.873357 4.627821 2.520953 2.457938 1.415370 3.611295 2.798848 0.000000 3.631326 2.449778 2.410342 3.651806 4.426883 2.581039 2.475332 4.230697 3.410664 1.372235 5.388664 4.082737 0.000000 5.039958 7.375463 7.743100 4.864163 3.854133 5.657678 4.363654 2.473442 2.838087 5.173170 1.413057 2.435544 5.841969 0.000000 4.683360 7.155573 7.134322 5.230431 4.380819 5.652846 3.838412 2.857999 2.465278 4.815412 2.441085 1.411955 5.283082 1.411372 0.000000 4.980403 1.411289 1.259229 4.279117 5.389565 3.245161 3.915478 5.379663 4.750409 2.587788 6.460698 5.395649 1.473285 6.951904 6.479259 0.000000 4.316742 3.597625 5.167778 1.106683 2.194606 2.194582 3.626589 2.760845 3.392998 2.842519 3.565514 4.504168 3.596607 4.644401 5.040651 4.030868 0.000000 4.325208 4.223304 6.170751 1.107531 2.173750 2.156357 4.222724 3.500168 4.285457 3.489300 4.431853 5.616067 4.518790 5.735536 6.238667 4.937729 1.779453 0.000000 4.140612 5.988409 7.471066 2.173573 1.106113 3.526704 4.143956 2.147362 3.469664 4.235404 2.574936 4.604479 5.431398 3.987505 4.823685 6.287088 2.608973 2.378935 0.000000 2.551696 5.634401 6.969550 2.172253 1.106763 2.741476 3.021711 2.160432 2.889288 3.349452 3.253099 4.217136 4.705807 4.484926 4.875520 5.763354 3.088204 2.580752 1.782010 0.000000 2.517760 3.798751 5.277480 2.160113 2.793410 1.108861 2.774325 3.678910 3.673165 2.130866 5.049383 5.030850 3.297812 6.113847 6.108472 4.060117 3.083080 2.475804 3.688536 2.464519 0.000000 3.924946 2.154778 4.075368 2.182518 3.543713 1.098975 3.525533 4.309780 4.304412 2.152474 5.551776 5.531212 2.718090 6.553136 6.546324 2.847746 2.535954 2.425928 4.316144 3.733175 1.793607 0.000000 2.120803 4.879773 4.691934 4.274291 4.144979 3.494499 1.109622 3.466989 2.141878 2.157352 4.581113 2.531462 2.519932 4.783419 3.943290 3.976689 4.552164 5.277213 5.207886 4.094389 3.672327 4.271706 0.000000 5.105224 7.149691 8.148080 3.846596 2.714111 5.091395 4.752007 2.168576 3.432339 5.220155 1.096871 3.895717 6.178568 2.173820 3.432760 7.140477 3.746038 4.389169 2.279654 3.469104 5.463742 5.933230 5.565687 0.000000 3.696060 6.307306 5.860779 5.272512 4.755898 5.063254 2.692842 3.448142 2.172837 3.812274 3.895843 1.097045 4.016429 3.428477 2.172498 5.338847 5.250519 6.362984 5.583277 4.984254 5.430659 5.899442 2.226419 4.992702 0.000000 3.869723 3.379586 2.556308 4.536415 5.071192 3.549161 2.614154 4.576245 3.485904 2.129072 5.628778 3.793347 1.098104 5.828957 5.027299 2.124130 4.445930 5.483908 6.095992 5.321742 4.155940 3.800836 2.191257 6.538218 3.452819 0.000000 6.101127 8.301219 8.661761 5.744957 4.717367 6.660564 5.459382 3.460320 3.933790 6.235046 2.179134 3.433450 6.865404 1.095752 2.180587 7.911409 5.450134 6.536267 4.649558 5.375963 7.131185 7.524879 5.855094 2.501792 4.339699 6.837337 0.000000 5.567778 7.949873 7.671392 6.292782 5.476101 6.652004 4.700150 3.953257 3.454406 5.699024 3.438870 2.179247 6.001624 2.182650 1.095289 7.158815 6.046393 7.312474 5.896481 5.950530 7.121136 7.513337 4.600847 4.343785 2.502122 5.585367 2.521871 0.000000 0.992375 5.345086 5.861818 4.120838 3.932279 3.152110 2.027180 4.014150 3.289928 2.709063 5.340551 4.254227 3.654560 5.988818 5.535201 4.911217 4.898089 4.778836 4.959000 3.299955 2.571627 3.969537 2.350286 6.072903 4.270175 3.873830 7.059251 6.360801 0.000000 6.365044 0.995977 2.347116 4.735976 6.160525 3.920119 5.487965 6.509065 6.224287 3.979927 7.532820 7.031487 3.276989 8.214272 7.988344 1.956663 4.397333 5.009585 6.864724 6.596476 4.728138 3.035998 5.770214 7.994369 7.137513 4.074997 9.102194 8.735731 6.279296 0.000000 C13H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:14,15,4,11,5,6,12,13,8,10,9,16,7,2,3,1/CRV:1.3,2.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:30OOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s1;s5;s7s8;s6s7;s8;s9;s10;s11;s12s14;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8447614 0.3345956 0.3046984 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= 7750 NPrTT= 39718 LenC2= 7179 LenP2D= 24290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.34D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.199268695781 -728.301592836024 -0.102324140244 -728.359871578753 -0.058278742729 -727.754080425856 0.605791152897 -728.460795614970 -0.706715189114 -728.500561973896 -0.039766358926 -728.512764312478 -0.012202338582 -728.513470400636 -0.000706088158 -728.513511416236 -0.000041015600 -728.513536912191 -0.000025495955 -728.513580827670 -0.000043915479 -728.513580739378 0.000000088292 -728.513581032809 -0.000000293431 -728.513581139738 -0.000000106929 -728.513581172223 -0.000000032485 -728.513581173841 -0.000000001618 -728.513581173926 -0.000000000085 -728.513581173934 -0.000000000009 -728.513581174 18 7.249343253648e+02 -3.838573900856e+03 1.315894330863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.39D+02 8.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 8.78D+01 1.78D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 4.10D-01 6.65D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.61D-04 1.23D-03. 59 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 2.39D-08 1.54D-05. 8 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 1.58D-12 1.28D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.04D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 429 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.508 -2.805 155.616 10.786 -5.657 111.082 310.562 -32.641 327.509 25.656 -9.351 200.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1730.800S 2017-07-16T13:39:45.000+02:00 -18.80853 -18.77314 -18.76122 -10.03642 -9.97118 -9.94347 -9.92269 -9.91815 -9.91718 -9.90915 -9.90881 -9.90746 -9.90493 -9.90261 -9.90038 -9.89626 -1.01161 -0.94039 -0.92888 -0.78844 -0.75871 -0.71919 -0.69760 -0.67874 -0.64704 -0.61105 -0.58283 -0.55839 -0.54065 -0.50995 -0.50714 -0.46311 -0.45705 -0.45105 -0.42532 -0.41221 -0.40872 -0.39726 -0.39249 -0.38539 -0.37922 -0.37323 -0.36166 -0.35277 -0.34152 -0.32981 -0.32006 -0.31177 -0.30518 -0.29052 -0.28913 -0.28175 -0.27384 -0.24489 -0.23672 -0.22807 -0.22651 -0.21695 -0.09497 -0.04392 -0.03760 0.02286 0.03541 0.04049 0.08430 0.09280 0.09881 0.10920 0.11712 0.11810 0.12460 0.13113 0.13175 0.13639 0.14448 0.15212 0.15993 0.17051 0.17419 0.17496 0.18372 0.20385 0.20560 0.21550 0.22621 0.22964 0.24039 0.24623 0.25692 0.26809 0.27560 0.27892 0.29237 0.29785 0.30683 0.31295 0.33037 0.34121 0.34283 0.35502 0.36112 0.36562 0.37064 0.37836 0.38097 0.38379 0.39271 0.40359 0.40783 0.41434 0.42547 0.43384 0.44612 0.45730 0.46561 0.47162 0.48436 0.49601 0.50780 0.52452 0.53619 0.56099 0.57215 0.57986 0.58565 0.60434 0.61722 0.62490 0.63534 0.65049 0.67275 0.67719 0.69426 0.71054 0.72122 0.75846 0.77613 0.78501 0.80034 0.81796 0.82642 0.84060 0.87433 0.89553 0.91513 0.93190 0.93780 0.95909 0.98271 1.00217 1.01664 1.03134 1.05253 1.07010 1.09103 1.10093 1.14078 1.15161 1.16899 1.18083 1.21664 1.22175 1.24923 1.26784 1.31494 1.39663 1.40636 1.45583 1.48845 1.56688 1.70675 1.73380 22.29033 22.39368 22.51209 22.54831 22.57791 22.58842 22.62758 22.66623 22.67784 22.69558 22.70057 22.72782 22.79838 41.45099 41.51059 41.54496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.439842 -0.442895 -0.259358 -0.403545 -0.565045 -0.545404 -0.471755 0.385665 0.411684 0.515636 -0.439904 -0.440938 -0.484782 -0.233873 -0.244108 0.172117 0.231119 0.214279 0.205834 0.240755 0.202095 0.283030 0.222539 0.234124 0.226305 0.242540 0.228544 0.230327 0.343646 0.381210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.096196 -0.061685 -0.259358 0.041853 -0.118456 -0.060278 -0.249216 0.385665 0.411684 0.515636 -0.205779 -0.214634 -0.242242 -0.005329 -0.013781 0.172117 0.00000 -2.48260502e-01 7.10163078e-01 4.49227677e-02 1.86507948e+02 -2.80528988e+00 1.55616179e+02 1.07861838e+01 -5.65686608e+00 1.11082355e+02 -5.6328 -0.0004 -0.0003 0.0004 7.5078 9.6087 35.8882 40.9298 68.4535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8597 40.9169 68.4379 126.5405 153.9555 172.6964 193.0392 233.9592 257.3189 291.0828 305.4823 324.4931 347.8215 353.5561 387.9581 433.9225 467.8811 538.7342 549.3641 571.1131 584.3287 609.8763 636.7758 683.1300 693.8813 718.6903 755.4325 764.4791 788.4826 836.3815 855.4798 872.2525 882.6461 895.4885 904.0881 946.9769 952.8480 975.8363 989.8039 1029.1810 1054.2588 1069.9808 1082.9755 1099.7322 1146.8781 1163.4931 1173.4535 1177.3543 1209.0883 1220.9106 1227.3313 1274.2014 1286.1217 1305.0768 1316.5853 1328.2138 1343.7250 1349.4672 1358.7655 1382.6594 1390.2778 1439.2600 1457.3580 1463.5097 1470.1551 1487.0894 1590.1207 1596.7226 1610.7906 1658.4393 2972.1030 2982.3709 2983.7684 2992.5957 3043.7728 3052.1892 3110.2241 3115.3628 3119.9270 3121.1252 3139.3518 3161.5758 3508.0228 3538.1383 6.5120 9.0029 4.0976 4.1256 3.6658 5.3054 3.8829 3.8147 4.5424 1.6681 2.0834 2.7696 3.5808 3.5882 6.5701 2.0295 3.5395 4.2635 3.4399 3.3027 1.4126 3.0556 3.4534 4.4220 3.4729 3.5385 2.0747 1.8112 3.2935 3.0560 4.6410 1.7389 1.5469 2.6338 1.6894 1.6117 2.2876 4.3283 1.3469 2.5043 2.1235 2.6391 2.0733 2.1432 1.3889 1.4689 1.3681 1.2399 1.5056 1.4848 1.3957 1.2666 1.4568 1.5103 1.3859 1.9558 1.5566 1.3134 1.5506 1.9147 2.2939 2.2826 1.1170 1.0976 1.1494 2.3016 6.5851 7.9257 6.4284 6.7528 1.0852 1.0673 1.0603 1.0609 1.1013 1.1020 1.0926 1.0866 1.0891 1.0889 1.0928 1.1006 1.0638 1.0661 0.0049 0.0089 0.0113 0.0389 0.0512 0.0932 0.0853 0.1230 0.1772 0.0833 0.1145 0.1718 0.2552 0.2643 0.5826 0.2251 0.4565 0.7291 0.6117 0.6347 0.2842 0.6696 0.8250 1.2158 0.9852 1.0769 0.6976 0.6237 1.2064 1.2596 2.0012 0.7795 0.7100 1.2444 0.8136 0.8515 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