Gaussian 09 GINC-KIMIK2064 CBGUSER 000187610 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 291.21120319999983 0 1 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28599.inp" -scrdir="/scratch/" chk=000187610.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187610 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 19 16 16 12 12 12 12 12 12 12 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 1 1 1 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 20 5 36 11 38 5 6 7 11 24 9 13 10 17 9 10 12 18 15 14 25 16 20 14 26 27 19 28 19 21 29 30 31 32 33 34 35 22 23 37 23 39 40 1.3338 1.439 0.9811 1.4379 0.9845 1.5133 1.4301 1.3899 1.5535 1.1187 1.3956 1.4731 1.4322 1.4949 1.4305 1.4159 1.4584 1.4957 1.449 1.4979 1.1167 1.4191 1.4221 1.3374 1.0915 1.0892 1.3566 1.091 1.4462 1.4199 1.1037 1.0998 1.0986 1.0994 1.0984 1.1019 1.0891 1.3843 1.3818 1.089 1.411 1.0889 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 11 5 5 6 2 2 2 4 4 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 3 3 3 5 5 14 8 8 16 6 6 14 11 11 13 10 10 19 12 12 19 7 7 7 29 29 30 9 9 9 32 32 33 15 15 16 1 1 12 16 16 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 6 7 7 4 11 24 11 24 24 9 13 13 10 17 17 10 12 12 8 18 18 8 15 15 5 14 25 14 25 25 16 20 20 14 26 26 13 27 27 19 28 28 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 12 22 22 23 37 37 23 39 39 22 40 40 110.8747 109.4458 118.632 121.7328 119.5001 112.6883 105.7591 102.7183 113.678 111.1272 110.208 120.6056 118.4797 120.8739 119.1284 122.3217 118.5494 117.9441 124.2746 117.7073 119.0728 119.7336 120.9285 120.0944 121.2319 118.6125 109.2133 105.8575 107.9565 112.0378 110.5932 110.9788 119.0991 125.3982 115.3564 122.0051 116.8492 121.1399 120.2072 115.4805 124.3123 121.4977 118.2026 120.2412 118.8714 120.6381 120.3559 113.4736 110.8914 111.8691 106.281 105.9994 107.9656 112.281 113.0385 110.7393 108.0126 106.8372 105.5214 120.3379 121.5098 118.0798 119.4441 116.5885 123.8318 120.6352 118.9642 120.393 118.4532 121.4659 120.0637 120.0372 120.741 119.1898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 36 36 36 38 38 38 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 24 24 24 4 4 13 13 4 4 9 9 4 4 17 17 4 4 4 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 7 7 8 8 3 3 5 5 25 25 8 8 20 20 8 8 16 16 6 6 26 26 10 10 28 28 12 12 21 21 12 12 19 19 1 1 12 12 16 16 37 37 20 20 39 39 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 17 17 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 11 24 5 14 25 2 11 24 2 11 24 9 13 9 13 10 17 10 17 3 14 25 3 14 25 3 14 25 8 18 8 18 14 26 14 26 8 15 8 15 29 30 31 29 30 31 6 18 6 18 7 15 7 15 16 20 16 20 32 33 34 32 33 34 19 28 19 28 13 27 13 27 13 27 19 21 19 21 1 22 1 22 11 27 11 27 16 35 16 35 15 35 15 35 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 40 42.5142 -82.2542 162.1743 54.069 174.8703 -66.2286 -142.1897 -21.8743 103.1419 42.0567 162.3721 -72.6117 173.0955 -9.2055 -11.0539 166.6451 -173.4316 6.8468 10.8508 -168.8708 -76.8695 166.1788 41.797 158.9798 42.0281 -82.3537 33.4732 -83.4785 152.1397 -3.973 170.1687 178.3835 -7.4748 20.9929 -158.1371 -161.3145 19.5555 4.1732 -172.9407 -176.0947 6.7915 -5.9518 113.5798 -125.8261 174.3251 -66.1433 54.4508 18.6885 -155.381 -164.5182 21.4123 -18.9261 158.2628 164.0668 -18.7443 -153.9288 30.6821 22.8714 -152.5177 74.005 -163.4888 -45.3266 -111.9643 10.5418 128.7041 -179.5035 3.2742 3.3409 -173.8814 -152.2968 27.7273 -33.3463 146.6778 90.8207 -89.1552 -11.4257 172.7765 164.4159 -11.3819 10.3479 -174.0336 -165.194 10.4245 2.0683 -177.958 -178.8386 1.1351 8.5048 -174.6531 -174.3288 2.5133 -4.2777 178.7737 171.5323 -5.4164 5.2426 -175.7588 -170.4927 8.5059 172.8821 -5.6065 -2.8513 178.6601 2.9071 -179.1642 -176.0771 1.8516 -4.1181 177.9211 174.3923 -3.5685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13086 LenP2D= 42177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.19D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00618 0.00841 0.01049 0.01175 0.01232 0.01363 0.01515 0.01564 0.01586 0.01626 0.01690 0.01705 0.01775 0.01787 0.01840 0.01976 0.02008 0.02033 0.02039 0.02061 0.02119 0.02129 0.02151 0.02219 0.02229 0.02294 0.02368 0.03983 0.04657 0.04940 0.05428 0.06097 0.07061 0.07155 0.07323 0.07403 0.07665 0.08142 0.13314 0.15028 0.15747 0.15963 0.15965 0.15973 0.15986 0.15993 0.15994 0.16000 0.16008 0.16035 0.16043 0.16124 0.16165 0.16641 0.17393 0.20587 0.21250 0.22124 0.22475 0.22532 0.23593 0.24010 0.24209 0.24414 0.24695 0.24848 0.24854 0.26061 0.27342 0.28546 0.30214 0.31471 0.31727 0.32050 0.32856 0.32894 0.33213 0.33533 0.33695 0.33750 0.33845 0.33949 0.34106 0.34679 0.34753 0.34822 0.34900 0.34922 0.34933 0.34975 0.35718 0.36393 0.36778 0.37093 0.38546 0.39198 0.39215 0.39827 0.40394 0.41236 0.41779 0.42297 0.44032 0.45305 0.47060 0.47623 0.48140 0.50495 0.50963 0.52091 0.52836 0.55770 0.60023 RFO step: Lambda=-6.84608250D-08. 1 2 0.00049717 0.00000017 0.00000064 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.67386 2.81565 1.87510 2.76545 1.87792 2.89933 2.73567 2.66382 2.91614 2.09280 2.68496 2.79218 2.72786 2.88028 2.72059 2.73368 2.77643 2.87738 2.73427 2.83889 2.11558 2.73786 2.69905 2.57395 2.06603 2.06840 2.60929 2.06501 2.72537 2.69919 2.07314 2.09114 2.09182 2.08546 2.07840 2.08941 2.07095 2.63976 2.64566 2.07035 2.68369 2.06668 2.06813 1.88531 1.86016 2.05475 2.13450 2.08483 1.99895 1.85156 1.79789 1.98389 1.93518 1.88351 2.11282 2.06863 2.09988 2.07035 2.13681 2.07514 2.06008 2.16760 2.05338 2.07166 2.08092 2.12436 2.10979 2.09718 2.07474 1.91948 1.91597 1.91074 1.95352 1.86653 1.89654 2.09004 2.19158 1.99720 2.13585 2.06466 2.08242 2.08223 2.05342 2.14447 2.12702 2.07470 2.08089 2.07122 2.11084 2.09869 1.95321 1.92035 1.95597 1.89327 1.86914 1.86857 1.97374 1.94753 1.91354 1.87624 1.88323 1.86523 2.10691 2.10682 2.06708 2.08784 2.01846 2.17389 2.11133 2.07049 2.10078 2.07576 2.08063 2.12595 2.08295 2.10871 2.09017 0.79865 -1.40428 2.90175 0.86719 3.02393 -1.17879 -2.57262 -0.44016 1.68533 0.71452 2.84699 -1.31071 3.09709 -0.10970 -0.18576 2.89063 -3.05495 0.13234 0.23462 -2.86128 -1.14475 3.00377 0.92856 2.92638 0.79172 -1.28349 0.77244 -1.36223 2.84576 -0.09186 2.93195 3.11610 -0.14328 0.32109 -2.84511 -2.88520 0.23179 -0.01365 -3.09630 3.08389 0.00124 -0.02276 2.08344 -2.12288 -3.11854 -1.01234 1.06453 0.30720 -2.71354 -2.90613 0.35631 -0.25949 2.82390 2.94909 -0.25071 -2.75770 0.49003 0.31241 -2.72305 1.30387 -2.86143 -0.79848 -1.95920 0.15869 2.22164 3.11191 0.00686 0.02809 -3.07696 -2.76494 0.45831 -0.62828 2.59497 1.42909 -1.63084 -0.15074 3.06565 2.89608 -0.17073 0.14746 -3.08104 -2.89295 0.16174 0.07459 3.13005 -3.04217 0.01330 0.14203 -3.07474 -3.03623 0.03018 -0.07831 3.13678 2.98903 -0.07906 0.07083 -3.10739 -2.99480 0.11017 3.01230 -0.08593 -0.04549 3.13946 0.05551 3.14097 -3.04883 0.03663 -0.06934 3.12778 3.02772 -0.05835 0.00002 -0.00006 0.00000 0.00009 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00004 -0.00016 -0.00034 -0.00023 -0.00039 -0.00019 -0.00008 -0.00025 -0.00024 -0.00013 -0.00030 -0.00002 0.00009 0.00007 0.00018 -0.00006 -0.00011 -0.00014 -0.00020 -0.00023 -0.00045 -0.00005 -0.00026 0.00110 0.00123 0.00123 0.00090 0.00103 0.00104 -0.00017 -0.00025 0.00042 0.00034 0.00030 0.00052 -0.00025 -0.00003 -0.00053 -0.00032 0.00006 0.00027 -0.00003 0.00003 0.00003 0.00006 0.00013 0.00012 0.00019 0.00001 -0.00002 -0.00020 0.00001 0.00002 -0.00013 -0.00012 0.00001 0.00002 -0.00003 0.00008 -0.00021 -0.00011 -0.00011 -0.00003 0.00008 0.00016 0.00015 0.00014 0.00021 0.00020 0.00006 -0.00012 0.00024 0.00006 -0.00004 0.00014 -0.00014 0.00004 -0.00004 0.00001 0.00006 0.00012 0.00002 0.00001 -0.00005 -0.00006 0.00016 0.00003 0.00011 -0.00003 -0.00012 0.00001 -0.00011 0.00002 -0.00004 -0.00023 0.00001 0.00029 0.00001 0.00005 -0.00007 0.00002 -0.00010 0.00000 -0.00009 -0.00002 0.00000 0.00004 0.00001 0.00006 -0.00003 0.00004 -0.00007 -0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00006 0.00000 -0.00005 0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00019 -0.00012 -0.00003 -0.00021 0.00013 0.00014 -0.00003 0.00004 -0.00006 0.00007 -0.00009 0.00002 0.00000 -0.00005 0.00006 -0.00001 0.00009 -0.00005 0.00001 -0.00019 0.00020 0.00000 0.00001 0.00001 -0.00011 -0.00013 -0.00006 0.00009 0.00003 0.00018 0.00003 -0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00006 -0.00004 -0.00001 0.00000 0.00008 -0.00007 0.00000 -0.00002 0.00002 -0.00005 -0.00005 -0.00002 0.00011 -0.00001 0.00004 -0.00010 0.00006 -0.00009 0.00010 0.00001 0.00001 -0.00001 -0.00006 0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00017 -0.00009 -0.00014 0.00072 0.00067 0.00078 0.00065 0.00064 0.00057 0.00036 0.00036 0.00029 -0.00032 -0.00053 -0.00006 -0.00026 0.00034 0.00006 0.00003 -0.00025 -0.00077 -0.00059 -0.00088 -0.00058 -0.00041 -0.00070 -0.00057 -0.00039 -0.00069 0.00012 0.00033 0.00033 0.00054 0.00016 0.00024 -0.00004 0.00004 -0.00008 -0.00038 0.00019 -0.00011 0.00105 0.00112 0.00111 0.00077 0.00084 0.00083 -0.00016 -0.00035 0.00039 0.00020 0.00015 0.00045 -0.00037 -0.00007 -0.00048 -0.00025 0.00007 0.00030 -0.00006 0.00004 0.00005 0.00014 0.00024 0.00025 0.00029 0.00013 0.00000 -0.00017 0.00016 0.00006 -0.00001 -0.00011 0.00020 0.00010 0.00001 0.00014 -0.00020 -0.00007 -0.00024 -0.00005 -0.00003 0.00016 0.00008 0.00018 0.00000 0.00010 0.00009 -0.00010 0.00026 0.00008 -0.00010 0.00009 -0.00023 -0.00004 -0.00008 -0.00007 0.00005 0.00006 0.00008 0.00013 -0.00010 -0.00005 0.00015 0.00000 0.00014 0.00000 -0.00006 0.00008 -0.00011 0.00003 2.67381 2.81543 1.87512 2.76575 1.87793 2.89938 2.73560 2.66384 2.91605 2.09280 2.68486 2.79216 2.72786 2.88032 2.72060 2.73374 2.77641 2.87741 2.73420 2.83882 2.11555 2.73783 2.69906 2.57395 2.06606 2.06840 2.60935 2.06501 2.72532 2.69923 2.07312 2.09111 2.09182 2.08545 2.07836 2.08941 2.07095 2.63973 2.64565 2.07035 2.68369 2.06669 2.06813 1.88530 1.86005 2.05493 2.13438 2.08480 1.99875 1.85170 1.79804 1.98386 1.93522 1.88346 2.11289 2.06854 2.09989 2.07035 2.13676 2.07520 2.06007 2.16770 2.05333 2.07167 2.08073 2.12456 2.10978 2.09719 2.07475 1.91936 1.91585 1.91067 1.95362 1.86657 1.89672 2.09008 2.19152 1.99720 2.13580 2.06472 2.08241 2.08229 2.05338 2.14446 2.12702 2.07478 2.08082 2.07121 2.11082 2.09871 1.95316 1.92029 1.95595 1.89338 1.86913 1.86860 1.97365 1.94759 1.91345 1.87634 1.88324 1.86524 2.10690 2.10675 2.06714 2.08785 2.01847 2.17387 2.11134 2.07048 2.10079 2.07578 2.08061 2.12595 2.08293 2.10875 2.09014 0.79848 -1.40438 2.90161 0.86791 3.02461 -1.17801 -2.57197 -0.43952 1.68590 0.71489 2.84734 -1.31042 3.09677 -0.11022 -0.18582 2.89037 -3.05461 0.13239 0.23465 -2.86153 -1.14552 3.00318 0.92768 2.92580 0.79131 -1.28419 0.77187 -1.36262 2.84507 -0.09174 2.93228 3.11642 -0.14274 0.32125 -2.84487 -2.88524 0.23183 -0.01373 -3.09668 3.08407 0.00113 -0.02171 2.08456 -2.12176 -3.11777 -1.01150 1.06537 0.30704 -2.71389 -2.90575 0.35651 -0.25934 2.82435 2.94872 -0.25078 -2.75818 0.48977 0.31248 -2.72276 1.30381 -2.86139 -0.79844 -1.95906 0.15893 2.22188 3.11221 0.00699 0.02809 -3.07713 -2.76478 0.45837 -0.62829 2.59486 1.42929 -1.63075 -0.15072 3.06579 2.89588 -0.17080 0.14722 -3.08109 -2.89297 0.16190 0.07467 3.13024 -3.04217 0.01340 0.14212 -3.07484 -3.03596 0.03026 -0.07841 3.13687 2.98880 -0.07910 0.07075 -3.10746 -2.99475 0.11023 3.01238 -0.08580 -0.04559 3.13941 0.05566 3.14097 -3.04868 0.03663 -0.06940 3.12786 3.02761 -0.05832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.002777 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 20 21 21 22 22 23 20 5 36 11 38 5 6 7 11 24 9 13 10 17 9 10 12 18 15 14 25 16 20 14 26 27 19 28 19 21 29 30 31 32 33 34 35 22 23 37 23 39 40 1.4149 1.49 0.9923 1.4634 0.9938 1.5343 1.4477 1.4096 1.5432 1.1075 1.4208 1.4776 1.4435 1.5242 1.4397 1.4466 1.4692 1.5226 1.4469 1.5023 1.1195 1.4488 1.4283 1.3621 1.0933 1.0946 1.3808 1.0928 1.4422 1.4284 1.0971 1.1066 1.1069 1.1036 1.0998 1.1057 1.0959 1.3969 1.4 1.0956 1.4201 1.0936 1.0944 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 5 11 5 5 6 2 2 2 4 4 11 4 4 9 4 4 10 9 9 10 6 6 8 7 7 8 3 3 3 5 5 14 8 8 16 6 6 14 11 11 13 10 10 19 12 12 19 7 7 7 29 29 30 9 9 9 32 32 33 15 15 16 1 1 12 16 16 23 20 20 23 21 21 22 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 36 38 6 7 7 4 11 24 11 24 24 9 13 13 10 17 17 10 12 12 8 18 18 8 15 15 5 14 25 14 25 25 16 20 20 14 26 26 13 27 27 19 28 28 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 16 35 35 12 22 22 23 37 37 23 39 39 22 40 40 108.0204 106.5793 117.7283 122.2977 119.4521 114.5315 106.0866 103.0117 113.6685 110.8775 107.9174 121.0558 118.5238 120.3142 118.6223 122.4301 118.897 118.0339 124.1944 117.6501 118.6976 119.2278 121.7167 120.8819 120.1597 118.8741 109.9778 109.7772 109.4771 111.9286 106.9446 108.664 119.7507 125.5681 114.4309 122.3749 118.2965 119.3138 119.303 117.6521 122.8692 121.8694 118.8718 119.2262 118.672 120.9424 120.2461 111.9107 110.0278 112.0688 108.4764 107.0941 107.061 113.0872 111.5854 109.6377 107.5007 107.901 106.8697 120.7171 120.7118 118.435 119.6242 115.6491 124.5548 120.9702 118.6306 120.3657 118.9326 119.2113 121.8077 119.3443 120.8202 119.7577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 36 36 36 38 38 38 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 2 4 4 4 24 24 24 4 4 13 13 4 4 9 9 4 4 17 17 4 4 4 10 10 10 10 10 12 12 9 9 12 12 9 9 10 10 6 6 6 8 8 8 7 7 8 8 3 3 5 5 25 25 8 8 20 20 8 8 16 16 6 6 26 26 10 10 28 28 12 12 21 21 12 12 19 19 1 1 12 12 16 16 37 37 20 20 39 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 5 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 17 17 17 17 17 17 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 15 15 15 15 14 14 14 14 14 14 16 16 16 16 20 20 20 20 14 14 14 14 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 11 24 5 14 25 2 11 24 2 11 24 9 13 9 13 10 17 10 17 3 14 25 3 14 25 3 14 25 8 18 8 18 14 26 14 26 8 15 8 15 29 30 31 29 30 31 6 18 6 18 7 15 7 15 16 20 16 20 32 33 34 32 33 34 19 28 19 28 13 27 13 27 13 27 19 21 19 21 1 22 1 22 11 27 11 27 16 35 16 35 15 35 15 35 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 45.7596 -80.4595 166.2583 49.6864 173.2585 -67.5395 -147.4005 -25.2192 96.5624 40.9391 163.1203 -75.098 177.4504 -6.2852 -10.6434 165.621 -175.0358 7.5823 13.4427 -163.9393 -65.5896 172.1031 53.2028 167.6692 45.362 -73.5383 44.2574 -78.0498 163.0498 -5.263 167.9885 178.5391 -8.2094 18.3969 -163.0126 -165.3101 13.2805 -0.7822 -177.4048 176.6938 0.0713 -1.3043 119.3723 -121.6318 -178.6793 -58.0027 60.9931 17.6012 -155.4746 -166.5092 20.415 -14.8675 161.7978 168.9703 -14.3644 -158.0043 28.0764 17.8998 -156.0195 74.7062 -163.948 -45.7496 -112.2537 9.0921 127.2905 178.2996 0.3931 1.6096 -176.2969 -158.4193 26.2593 -35.9977 148.681 81.8809 -93.4405 -8.6365 175.6487 165.9329 -9.7819 8.449 -176.5304 -165.7536 9.267 4.2735 179.3387 -174.3033 0.762 8.1378 -176.1698 -173.9629 1.7295 -4.4868 179.7245 171.2587 -4.53 4.0582 -178.0402 -171.5894 6.3122 172.5921 -4.9234 -2.6066 179.8778 3.1805 179.9643 -174.6849 2.0989 -3.9729 179.2087 173.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.21120319999983 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13090 0.86136 1.02258 0.90984 1.33435 1.27656 1.34081 0.42876 0.40031 0.45328 1.13227 0.85955 0.94003 0.90144 1.22578 1.21171 1.03040 0.44426 0.43991 0.24601 1.13231 0.85950 0.94314 0.90868 1.01213 1.15550 1.29041 0.28091 0.37053 0.48954 1.17430 0.81366 0.74469 0.45209 0.89709 0.92654 0.79543 -0.02516 -0.02795 0.23044 1.17440 0.81389 0.73827 0.59209 0.91654 0.81897 0.83161 0.16415 0.11296 0.13660 1.17429 0.81372 0.74698 0.49361 0.93090 0.90448 0.79151 -0.12306 -0.08110 0.20591 1.17433 0.81372 0.74955 0.40913 0.91790 0.91801 0.76762 -0.08107 -0.03120 0.22786 1.17427 0.81365 0.74582 0.48003 0.90251 0.93238 0.79191 -0.04521 -0.12249 0.19999 1.17433 0.81371 0.75113 0.41092 0.92551 0.89709 0.77824 0.02601 -0.04835 0.18885 1.17430 0.81373 0.74950 0.48242 0.92460 0.91689 0.78420 -0.08233 -0.23384 0.20213 1.17440 0.81401 0.74429 0.56916 0.73216 0.90375 0.93270 0.03006 0.06997 0.18087 1.17424 0.81372 0.74448 0.47181 0.92016 0.89625 0.82759 -0.03039 0.09866 0.15992 1.17434 0.81394 0.75084 0.53321 0.92949 0.89875 0.80877 0.03068 0.15884 0.23155 1.17439 0.81399 0.75463 0.53320 0.94427 0.88060 0.78472 0.07812 0.12502 0.16545 1.17434 0.81391 0.75035 0.56149 0.93933 0.93074 0.76325 0.06806 0.16918 0.24167 1.17433 0.81378 0.75541 0.44064 0.92952 0.90679 0.78282 -0.19553 -0.22809 0.17058 1.17412 0.81425 0.71805 0.73889 0.95940 0.88061 0.92074 0.29771 0.16984 0.21980 1.17414 0.81424 0.72101 0.74061 0.93605 0.89628 0.92070 0.25354 0.18113 0.20860 1.17433 0.81392 0.74932 0.56724 0.95033 0.90720 0.77667 0.20330 0.11748 0.24282 1.17440 0.81376 0.77977 0.28826 0.89104 0.80152 0.84189 -0.03502 0.07699 0.13083 1.17432 0.81398 0.74921 0.55757 0.91895 0.92089 0.79858 0.11786 0.19645 0.23401 1.17429 0.81411 0.74749 0.54418 0.91082 0.91526 0.82694 0.06058 0.17808 0.24461 1.17437 0.81411 0.75429 0.51861 0.94508 0.89467 0.78433 0.13750 -0.00873 0.19026 0.50668 0.22371 0.51084 0.27246 0.51854 0.24403 0.51325 0.22619 0.51902 0.21868 0.50491 0.17831 0.51122 0.25776 0.51228 0.25409 0.50897 0.23761 0.51428 0.23944 0.51246 0.26161 0.51853 0.23720 0.48838 0.16539 0.51884 0.23259 0.48707 0.15592 0.51221 0.23078 0.51803 0.24671 2.6762 -1.2697 0.3675 2.9848 -132.7209 -125.3950 -133.0330 2.1521 -4.3319 -0.6965 -2.3379 4.9880 -2.6500 2.1521 -4.3319 -0.6965 202.4913 -1.1217 -4.3916 31.7135 -21.9121 24.7893 -5.9423 0.2091 -20.1893 9.6250 -7305.0031 -2119.6967 -430.3556 230.6454 -125.5587 -48.4173 -35.9088 -105.4927 -57.2941 -1574.6614 -1311.0961 -435.3268 53.8175 -0.4604 31.2078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.300017 0.000000 8.045047 2.888887 0.000000 5.144300 2.544068 3.835747 0.000000 6.469027 1.489980 2.462931 1.534262 0.000000 4.162039 3.794044 4.269593 1.447652 2.552743 0.000000 5.272839 3.043402 5.033986 1.409633 2.579189 2.467698 0.000000 2.987849 5.190654 6.540880 2.861333 4.391081 2.460863 2.513967 0.000000 2.976125 4.974839 5.681496 2.497312 3.873830 1.420818 2.882674 1.439675 0.000000 4.341312 4.412538 6.277462 2.453637 3.885038 2.828456 1.443522 1.446601 2.474463 0.000000 6.598509 2.423961 1.463415 2.576086 1.543157 2.890739 3.884673 5.141286 4.280767 4.997841 0.000000 2.457635 6.549632 7.957515 4.314294 5.837920 3.829386 3.824490 1.469226 2.570757 2.494782 6.532579 0.000000 4.872578 4.256919 3.666964 2.514302 2.871399 1.477558 3.792202 3.822295 2.514190 4.299452 2.472855 5.073198 0.000000 6.033540 3.778828 2.426142 2.926394 2.523819 2.488712 4.331384 4.938234 3.755986 5.163470 1.502274 6.258953 1.362074 0.000000 5.117583 5.372520 7.533102 3.779841 5.083760 4.265517 2.505201 2.491521 3.773933 1.446913 6.325876 2.845506 5.728748 6.580954 0.000000 3.719420 7.225942 8.969357 5.176457 6.683601 4.981074 4.329233 2.523935 3.842065 2.886743 7.590794 1.448811 6.321499 7.462098 2.453747 0.000000 6.711598 2.936020 5.398055 2.571881 3.051590 3.872654 1.524178 3.895017 4.392773 2.556031 4.561524 5.045674 5.040506 5.317733 2.908201 5.216475 0.000000 2.683774 6.315598 6.520768 3.873217 5.084423 2.539657 4.371012 2.587657 1.522641 3.852798 5.189432 3.098978 2.916531 4.266163 4.988478 4.435034 5.858064 0.000000 4.898769 6.688806 8.743416 4.924293 6.327363 5.118826 3.778302 2.876231 4.281235 2.471798 7.465308 2.486775 6.557296 7.559907 1.380778 1.442204 4.287082 5.200254 0.000000 1.414944 7.494753 8.621031 5.263983 6.731898 4.502507 5.027556 2.576786 3.161177 3.813271 7.164384 1.428277 5.500825 6.722123 4.238669 2.418830 6.340797 3.131315 3.734368 0.000000 4.186695 8.619880 10.340966 6.577564 8.090378 6.282270 5.753557 3.837414 5.040775 4.312601 8.940264 2.503462 7.553468 8.742716 3.747887 1.428352 6.593451 5.351111 2.489060 2.783319 0.000000 2.380023 8.824185 10.014778 6.629198 8.109406 5.892894 6.283373 3.866972 4.531590 4.974453 8.556553 2.500917 6.861591 8.097237 5.100197 2.831852 7.503145 4.324740 4.263169 1.396899 2.434253 0.000000 3.685997 9.339295 10.813495 7.201645 8.719809 6.666663 6.593766 4.363309 5.320753 5.177709 9.370758 2.895337 7.786552 9.023243 4.901324 2.461371 7.615609 5.304732 3.770853 2.426436 1.400025 1.420147 0.000000 7.221738 2.046841 2.570748 2.188946 1.107464 3.128700 3.008342 4.946330 4.419112 4.346553 2.158550 6.411657 3.297309 2.902038 5.434979 7.169852 3.183420 5.536513 6.706468 7.394404 8.590903 8.760396 9.296889 0.000000 6.326697 2.562935 2.118357 2.906129 2.154450 3.180241 4.114280 5.188779 4.422147 5.111920 1.119518 6.477419 2.926871 2.141629 6.426447 7.564329 4.847064 5.359981 7.513382 6.989522 8.863389 8.351292 9.219041 3.049740 0.000000 4.726545 5.348944 4.533603 3.479525 3.947116 2.215852 4.636430 4.166894 2.737329 4.907430 3.470014 5.227276 1.093297 2.123370 6.297391 6.539969 5.952969 2.521838 6.958131 5.451504 7.657898 6.734431 7.741131 4.271626 3.882464 0.000000 6.751991 4.627008 2.592071 4.014118 3.471424 3.499175 5.415622 5.930456 4.663006 6.234492 2.231844 7.199467 2.161374 1.094551 7.654518 8.448196 6.356908 4.918770 8.605714 7.552088 9.692270 8.898108 9.893566 3.694052 2.792541 2.491644 0.000000 6.174484 5.257594 7.649133 4.115965 5.194322 4.890307 2.715460 3.476374 4.642160 2.194210 6.577184 3.936971 6.320756 7.019219 1.092754 3.438920 2.495291 5.934088 2.138709 5.322209 4.617027 6.150138 5.854856 5.432353 6.721358 6.991208 8.099076 0.000000 7.412404 2.208336 4.669518 2.695112 2.571714 4.112384 2.185085 4.695590 4.929404 3.482503 4.080992 5.959197 5.032473 5.030561 3.996055 6.253997 1.097060 6.366989 5.376191 7.193653 7.647838 8.419046 8.622984 2.533936 4.456105 6.021906 5.995852 3.572460 0.000000 7.150199 3.886095 6.141611 3.283410 3.835110 4.421112 2.168620 4.195129 4.782647 2.837142 5.365121 5.234495 5.587022 5.968627 2.835445 5.203968 1.106584 6.146134 4.126096 6.614842 6.532498 7.697081 7.658996 3.711314 5.784030 6.400429 6.979744 2.238477 1.788164 0.000000 6.934981 3.323526 6.057574 3.319150 3.790110 4.596118 2.194598 4.273861 4.987102 2.889521 5.217607 5.230118 5.832155 6.093211 2.902236 5.233299 1.106945 6.489691 4.208289 6.498870 6.529148 7.570094 7.591146 4.088306 5.300168 6.760905 7.146757 2.310117 1.772790 1.780061 0.000000 2.421509 6.638283 6.602996 4.379424 5.452849 2.986970 5.040332 3.290659 2.203216 4.594809 5.278003 3.671135 3.050329 4.281183 5.776933 5.088717 6.558519 1.103579 5.968267 3.336973 5.895908 4.459760 5.640222 6.028570 5.283677 2.528938 4.802512 6.737674 7.003688 6.976931 7.122026 0.000000 2.448614 7.147219 7.565516 4.643805 5.975555 3.448244 4.866637 2.697551 2.181802 4.050657 6.219767 2.694589 3.992976 5.349532 4.931665 3.901272 6.307498 1.099841 4.853907 2.554316 4.610952 3.547283 4.461856 6.395584 6.372642 3.582174 6.009021 5.946814 6.952201 6.472591 6.873138 1.776945 0.000000 3.762740 6.479919 6.346774 4.081147 5.112224 2.741810 4.713247 3.340338 2.161602 4.403057 5.153417 4.001545 2.730503 4.044383 5.553013 5.226737 6.117940 1.105670 5.858403 4.155271 6.165700 5.281163 6.182706 5.370780 5.525744 2.096218 4.560922 6.411498 6.515480 6.311963 6.891772 1.786198 1.771425 0.000000 5.846472 7.493077 9.682603 5.896230 7.237810 6.179797 4.660178 3.970126 5.366158 3.467267 8.448437 3.473565 7.620145 8.600084 2.157123 2.187718 4.903726 6.240118 1.095900 4.594927 2.698459 4.876991 4.090869 7.556724 8.505400 8.024714 9.651860 2.474214 5.998056 4.595470 4.699496 7.021148 5.818396 6.866612 0.000000 6.840692 0.992262 3.453226 2.631533 2.029620 3.804212 3.010923 4.934604 4.838676 4.209915 2.752022 6.191854 4.411438 4.059800 5.148519 6.870988 3.065048 6.218021 6.400391 7.060671 8.217992 8.353966 8.887127 2.867051 2.488810 5.490942 4.952741 5.101826 2.615615 4.135436 3.187077 6.452347 7.012770 6.545275 7.213642 0.000000 5.277910 9.231638 11.120808 7.308533 8.793657 7.152907 6.339736 4.698272 5.974387 4.926671 9.753502 3.483946 8.472899 9.635078 4.070387 2.177187 6.977313 6.356324 2.697499 3.877787 1.095582 3.431890 2.170514 9.237927 9.700947 8.621124 10.611282 4.749876 8.063585 6.800746 6.826936 6.956123 5.610989 7.114882 2.442245 8.844471 0.000000 8.497145 2.412171 0.993752 4.024130 2.528865 4.741445 5.038923 6.823178 6.141191 6.371947 1.989737 8.240933 4.396132 3.265906 7.522211 9.148868 5.151474 7.139045 8.794744 8.989499 10.538519 10.374673 11.095985 2.637688 2.397601 5.347554 3.562163 7.513685 4.309081 5.939360 5.699239 7.267255 8.146785 7.047725 9.677391 3.021526 11.259259 0.000000 2.565027 9.551963 10.556525 7.376113 8.808465 6.520062 7.168209 4.729583 5.182736 5.925220 9.100385 3.471631 7.332973 8.552947 6.150360 3.922757 8.447452 4.752617 5.349395 2.153719 3.435631 1.093638 2.202288 9.503462 8.832461 7.100659 9.270822 7.204948 9.321087 8.698491 8.518918 4.660878 3.994549 5.698436 5.950523 9.049486 4.351533 10.965687 0.000000 4.557278 10.415289 11.898361 8.295732 9.813099 7.747136 7.668863 5.456969 6.388560 6.245359 10.452232 3.989343 8.836218 10.083208 5.873316 3.457237 8.647520 6.273838 4.657926 3.418355 2.174356 2.181139 1.094407 10.388838 10.280494 8.743143 10.933035 6.772668 9.670838 8.655968 8.580377 6.554613 5.374720 7.125687 4.792239 9.944165 2.514816 12.182937 2.540437 0.000000 0.5486719 0.1649637 0.1333210 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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 13023 LenP2D= 41864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.32D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.94053889808 -1021.03814157317 -0.097602675083 -1021.24755992099 -0.209418347820 -1021.27441354179 -0.026853620800 -1021.29121097750 -0.016797435713 -1021.29419180296 -0.002980825459 -1021.29425272628 -0.000060923316 -1021.29428200547 -0.000029279191 -1021.29428472595 -0.000002720480 -1021.29435738352 -0.000072657571 -1021.29436882694 -0.000011443421 -1021.29436643767 0.000002389268 -1021.29436925569 -0.000002818019 -1021.29436927368 -0.000000017992 -1021.29436927444 -0.000000000757 -1021.29436927450 -0.000000000061 -1021.29436927452 -0.000000000020 -1021.29436927450 0.000000000019 -1021.29436927 18 1.017382343149e+03 -6.142495821947e+03 2.224475808275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05287956e+00 -4.99544442e-01 1.44587194e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 9 8 8 6 6 6 6 6 6 6 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 1 1 1 -0.038067138 0.042706362 0.022654813 -0.016775746 -0.022769224 0.014307438 -0.021315176 0.002302661 -0.004826952 -0.002399598 0.005717442 0.002674124 -0.001238855 0.011529478 -0.004801388 -0.010247104 0.003001261 -0.000740373 0.004786519 -0.003873108 -0.000533705 0.003344995 0.010654692 0.003012486 0.010790794 -0.001306273 0.001679245 0.000479195 -0.012827790 -0.000294580 0.003561922 0.000360746 -0.009970224 -0.004064113 0.006244176 -0.002965597 0.021681766 0.002096549 -0.008988439 -0.017267368 -0.000107238 0.005659908 -0.022865612 -0.004675247 0.002372732 0.005991901 -0.014913636 -0.003474049 -0.013316960 -0.014302517 -0.002644153 0.004726004 0.013135129 -0.002680661 0.019972758 0.006883317 -0.002404385 0.022040098 -0.028979194 -0.019736992 -0.000863185 -0.010064739 -0.003891302 0.010337517 -0.000677084 -0.000293367 0.011054921 0.007624064 0.001565671 0.001285278 0.008986065 0.003886132 0.007811686 -0.003091951 -0.000765921 -0.001661739 0.003075578 0.000686920 -0.000837516 0.004421005 -0.000618191 0.000112475 -0.001730067 0.000022272 0.004424100 0.002388572 -0.000653332 0.004012490 -0.003146247 -0.003581285 0.003320220 -0.003727858 0.002212255 0.001222425 0.003530659 0.002085356 0.002197611 -0.001158033 0.001858807 -0.002063726 -0.000014143 -0.002068526 0.002631112 -0.003752542 -0.000549906 0.004984732 0.002422969 0.005587443 0.002299514 -0.004044699 -0.000221167 -0.001170964 -0.005241238 0.003443711 -0.002340238 0.003493530 0.002498226 0.003425006 -0.000171425 0.000496953 0.042706362 0.009838195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.31157809311 -1021.31158795482 -0.000009861712 -1021.31158762205 0.000000332768 -1021.31158806500 -0.000000442950 -1021.31158807271 -0.000000007708 -1021.31158807548 -0.000000002769 -1021.31158807558 -0.000000000098 -1021.31158807559 -0.000000000013 -1021.31158807562 -0.000000000030 -1021.31158808 9 1.016256911266e+03 -6.093863326751e+03 2.200788402226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.274760 -18.776137 -18.755642 -9.994625 -9.964070 -9.957816 -9.936392 -9.931419 -9.929212 -9.924890 -9.923599 -9.923510 -9.923022 -9.922194 -9.921586 -9.920493 -9.916270 -9.914954 -9.913582 -9.908618 -9.907869 -9.889999 -9.888941 -1.103851 -0.948173 -0.921018 -0.816068 -0.793046 -0.760949 -0.733536 -0.730257 -0.698721 -0.684831 -0.661398 -0.660799 -0.650591 -0.595654 -0.593703 -0.577338 -0.565785 -0.554069 -0.520583 -0.508382 -0.484566 -0.473804 -0.468167 -0.460113 -0.448921 -0.435199 -0.432902 -0.422846 -0.414139 -0.408115 -0.399658 -0.396263 -0.389586 -0.376250 -0.372791 -0.368789 -0.363158 -0.358803 -0.350344 -0.345498 -0.343413 -0.338704 -0.332960 -0.329051 -0.325072 -0.314426 -0.306127 -0.296120 -0.290927 -0.286039 -0.276529 -0.261027 -0.248769 -0.241307 -0.226074 -0.213603 -0.205048 -0.186567 -0.089118 -0.075084 -0.050186 -0.022826 -0.009408 0.023999 0.038187 0.047960 0.070460 0.076389 0.086062 0.094319 0.101016 0.103147 0.113703 0.115030 0.120386 0.129873 0.131897 0.135672 0.143060 0.146825 0.154046 0.157033 0.159367 0.166369 0.172669 0.178216 0.179268 0.183223 0.194017 0.198453 0.204965 0.207518 0.223038 0.223855 0.229981 0.234927 0.243452 0.252107 0.254926 0.265262 0.269116 0.274823 0.279059 0.290506 0.297537 0.300644 0.304441 0.308462 0.318363 0.323961 0.326806 0.330480 0.337517 0.343872 0.344897 0.350169 0.351897 0.353712 0.360438 0.364235 0.365874 0.372160 0.380846 0.383174 0.389966 0.391539 0.396562 0.402142 0.405124 0.409323 0.416956 0.420360 0.422350 0.439322 0.440814 0.448942 0.454949 0.460192 0.474721 0.479753 0.489008 0.492772 0.505903 0.519030 0.532868 0.538902 0.549720 0.554165 0.561623 0.570902 0.572888 0.576020 0.596502 0.601141 0.611857 0.624121 0.639629 0.641651 0.658476 0.667525 0.676799 0.683017 0.695220 0.708743 0.712646 0.759510 0.766056 0.788625 0.811786 0.831909 0.858051 0.862158 0.870628 0.880277 0.899860 0.912110 0.921904 0.933525 0.934595 0.947876 0.955094 0.959770 0.981453 0.987628 0.997114 1.011181 1.016482 1.021273 1.034293 1.045190 1.079203 1.084224 1.108654 1.112870 1.128928 1.137049 1.143061 1.159026 1.170971 1.182028 1.190820 1.215701 1.229956 1.238234 1.244047 1.254312 1.277072 1.296741 1.303239 1.351497 1.390411 1.416765 1.427974 1.439463 1.471245 1.627961 1.767030 1.966757 22.260207 22.438025 22.490043 22.530603 22.543583 22.571992 22.588567 22.611950 22.626875 22.638571 22.649278 22.656938 22.664846 22.709920 22.737740 22.745660 22.763750 22.776437 22.795490 22.850641 41.464367 41.545336 53.004946 37.167366 29.118388 29.118193 15.956075 15.958093 15.958313 15.952959 15.953509 15.953269 15.954421 15.954513 15.953194 15.953110 15.955483 15.953372 15.954135 15.954094 15.953308 15.953516 15.953026 15.955175 15.955078 15.955157 3.665387 2.420814 2.619689 1.499343 1.521132 1.540329 1.574957 1.552254 1.708207 1.662240 1.718502 1.644330 1.482206 1.538059 1.547430 1.579612 1.571272 1.660739 1.552071 1.597466 1.503201 1.443769 1.420405 1.584058 1.540529 1.589498 1.584146 1.349502 1.520944 1.427223 1.399746 1.877691 1.134574 1.389448 1.136046 1.230925 1.405371 1.383030 1.477999 1.413263 1.349779 1.666373 1.522102 1.783896 1.484214 1.585782 1.878715 1.764296 1.354511 1.811446 1.984010 1.336184 1.258536 2.140231 1.611903 1.893988 1.425497 1.315837 1.410216 1.502373 1.517532 1.561436 1.556377 1.587416 2.078581 2.018182 1.766212 1.695407 1.546064 1.404268 1.340987 1.259717 1.372608 1.512687 1.505730 1.351643 1.249531 1.203918 1.226658 1.425039 1.411137 1.247643 1.354831 1.651775 1.255831 1.274490 1.417966 1.536369 1.597802 1.478006 1.204743 1.656279 1.309708 1.523055 1.466102 1.621135 1.412110 1.496194 1.759674 1.410628 1.458069 1.576028 1.391819 1.728862 1.663112 1.552676 1.527088 1.631489 1.507852 1.670249 1.790146 1.507107 1.806101 2.007615 1.585663 1.545382 1.671731 1.980901 1.680940 1.753986 1.911153 2.236347 1.665115 1.982391 1.768002 1.776067 2.384981 1.743215 1.833799 2.052728 2.114770 1.889361 1.857298 1.780982 2.027146 2.196806 1.882016 2.093523 2.098783 1.917602 2.221534 1.698973 1.908419 2.240304 2.481199 1.918740 1.922002 2.102689 2.216708 1.943373 2.147202 2.350621 2.156830 2.367086 2.613021 2.081604 2.925768 2.858325 3.073730 2.472612 2.406395 2.457632 2.355981 2.330328 2.321519 2.021592 2.231838 2.329849 2.549462 2.626563 2.623730 2.820989 2.431981 2.819402 2.805691 2.953628 2.828598 2.996560 2.929303 2.930626 2.862226 2.945716 2.852004 2.885181 2.986109 2.994816 2.974939 3.013297 2.866485 2.692919 3.016496 2.651792 2.682356 2.800132 2.754323 2.685496 2.936894 2.822737 2.904767 2.793971 2.940408 3.038414 3.050315 2.838915 3.003191 2.964378 3.223630 3.046705 3.213439 2.986968 2.904583 2.913523 2.894776 3.188912 2.899764 4.319833 5.070343 6.472732 57.412439 57.408347 57.405976 57.405361 57.402020 57.405124 57.410120 57.406593 57.406226 57.393842 57.400966 57.396779 57.404570 57.406470 57.398475 57.393196 57.397411 57.382244 57.401330 57.389338 105.853655 105.845304 135.433269 1.016256911266D+03 PT6863.200S 2017-10-12T00:52:06.000+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 31 32 33 34 35 36 37 38 39 40 F O O C C C C C C C 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 H H H -0.158768 -0.431365 -0.442660 0.018875 -0.299480 0.142749 0.134162 0.127140 0.082552 0.268396 -0.151376 -0.076441 -0.330405 -0.254385 -0.412296 0.449753 -0.893404 -0.846299 -0.502625 0.236554 -0.481823 -0.416358 -0.204492 0.269616 0.216693 0.237429 0.260559 0.262294 0.316781 0.231016 0.233637 0.253414 0.246281 0.225932 0.244267 0.346225 0.248569 0.357015 0.257006 0.235264 0.00000 -9.95782 -9.93639 -9.93142 -9.92921 -9.92489 -9.92360 -9.92351 -9.92302 -9.92219 -9.92159 -9.92049 -9.91627 -9.91495 -9.91358 -9.90862 -9.90787 -9.89000 -9.88894 -1.10385 -0.94817 -0.92102 -0.81607 -0.79305 -0.76095 -0.73354 -0.73026 -0.69872 -0.68483 -0.66140 -0.66080 -0.65059 -0.59565 -0.59370 -0.57734 -0.56579 -0.55407 -0.52058 -0.50838 -0.48457 -0.47380 -0.46817 -0.46011 -0.44892 -0.43520 -0.43290 -0.42285 -0.41414 -0.40811 -0.39966 -0.39626 -0.38959 -0.37625 -0.37279 -0.36879 -0.36316 -0.35880 -0.35034 -0.34550 -0.34341 -0.33870 -0.33296 -0.32905 -0.32507 -0.31443 -0.30613 -0.29612 -0.29093 -0.28604 -0.27653 -0.26103 -0.24877 -0.24131 -0.22607 -0.21360 -0.20505 -0.18657 -0.08912 -0.07508 -0.05019 -0.02283 -0.00941 0.02400 0.03819 0.04796 0.07046 0.07639 0.08606 0.09432 0.10102 0.10315 0.11370 0.11503 0.12039 0.12987 0.13190 0.13567 0.14306 0.14683 0.15405 0.15703 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13098 0.86132 1.02466 0.92164 1.33106 1.23758 1.34961 0.45013 0.41244 0.47648 1.13237 0.85946 0.94584 0.91878 1.22473 1.18107 1.02547 0.45651 0.44025 0.25678 1.13236 0.85945 0.94600 0.91945 1.00219 1.13333 1.30209 0.30252 0.35106 0.49488 1.17435 0.81370 0.74295 0.48698 0.88485 0.91693 0.78803 -0.02000 -0.03314 0.22298 1.17444 0.81390 0.73767 0.59225 0.89835 0.79741 0.85258 0.16467 0.08832 0.17227 1.17434 0.81376 0.74569 0.52241 0.92147 0.89620 0.78591 -0.11898 -0.12904 0.20961 1.17438 0.81375 0.74740 0.45745 0.90895 0.90620 0.76006 -0.06053 -0.03044 0.22825 1.17432 0.81370 0.74432 0.50781 0.89427 0.91965 0.78937 -0.07616 -0.14126 0.20492 1.17438 0.81374 0.74931 0.45481 0.91300 0.88933 0.76859 0.04976 -0.04212 0.18972 1.17434 0.81376 0.74834 0.50031 0.91889 0.90798 0.78050 -0.08852 -0.25327 0.21306 1.17441 0.81402 0.74174 0.56008 0.72988 0.90115 0.93261 0.02870 0.06982 0.18274 1.17429 0.81375 0.74366 0.49843 0.91360 0.88955 0.81627 -0.04962 0.05723 0.18265 1.17436 0.81397 0.74964 0.56132 0.92143 0.90344 0.79573 0.02465 0.15157 0.24003 1.17442 0.81403 0.75391 0.54663 0.93611 0.88374 0.77138 0.07289 0.11864 0.18447 1.17436 0.81393 0.74975 0.57938 0.93194 0.93293 0.75511 0.07675 0.16074 0.25169 1.17436 0.81381 0.75483 0.45359 0.92177 0.90504 0.77663 -0.19622 -0.24701 0.18798 1.17416 0.81426 0.71889 0.74553 0.95665 0.86869 0.91558 0.29164 0.17129 0.21218 1.17417 0.81424 0.72097 0.74729 0.93487 0.88517 0.91529 0.24571 0.18161 0.20520 1.17436 0.81394 0.74853 0.58335 0.94158 0.90978 0.76833 0.21251 0.11175 0.24746 1.17452 0.81375 0.77534 0.36763 0.88036 0.76978 0.83411 -0.03728 0.06156 0.15148 1.17436 0.81400 0.74922 0.57307 0.91268 0.92413 0.78355 0.11094 0.19231 0.23984 1.17433 0.81411 0.74847 0.55340 0.90214 0.92225 0.81148 0.05922 0.16154 0.24481 1.17440 0.81413 0.75414 0.53147 0.94139 0.89416 0.77281 0.13817 -0.01506 0.21178 0.51040 0.21713 0.50947 0.28523 0.51736 0.23847 0.51070 0.23384 0.51830 0.22174 0.50845 0.18198 0.50859 0.26233 0.50885 0.26178 0.50697 0.24105 0.51371 0.24234 0.51082 0.26844 0.51545 0.24376 0.48512 0.17246 0.51565 0.23760 0.48116 0.16089 0.50946 0.23446 0.51509 0.24914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O C C C C C C C 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 H H H -0.195899 -0.441263 -0.443323 0.022353 -0.291846 0.178632 0.094506 0.169057 0.039463 0.284624 -0.135133 -0.039801 -0.336132 -0.256215 -0.426574 0.455216 -0.868872 -0.824526 -0.511590 0.208765 -0.474105 -0.391747 -0.217401 0.272474 0.205298 0.244162 0.255456 0.259966 0.309577 0.229074 0.229364 0.251982 0.243947 0.220738 0.240790 0.342428 0.246745 0.357956 0.256079 0.235772 0.00000 1.25612816e+00 -6.16872066e-01 1.23838996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1928 -1.5679 0.3148 3.5709 -135.2064 -124.9936 -133.9555 0.8308 -3.8932 -2.0210 -3.8212 6.3915 -2.5703 0.8308 -3.8932 -2.0210 248.0040 -4.8098 -5.5475 30.9821 -23.0762 25.2174 -10.0989 -2.3617 -18.5647 11.4598 -7753.8254 -2193.9181 -385.2968 201.1951 -79.2385 -95.3694 -37.6722 -96.0046 -49.7940 -1621.2343 -1345.7397 -448.6327 23.8931 0.0266 32.3600 0 -1021.3115881 4.823E-9 2.359E-5 -2.8409604,4.7519516,-1.9109912,0.6176558,-2.89448,-1.5025995 C01 [X(C20H17F1O2)] 1.2561282 -0.6168721 0.123839 @ -0.000010239 0.000013063 -0.000000866 0.000036330 0.000042120 -0.000025249 -0.000089518 -0.000013510 -0.000030878 -0.000018362 0.000057618 0.000004787 -0.000070314 -0.000037788 0.000041475 0.000038304 0.000010650 0.000014476 0.000032551 -0.000002460 -0.000018236 0.000017461 0.000025958 -0.000024998 -0.000016602 -0.000038573 0.000011528 -0.000002862 -0.000037442 -0.000007084 0.000142430 0.000009029 -0.000001596 -0.000022928 -0.000004166 -0.000001113 0.000021236 -0.000020839 -0.000009528 -0.000028927 -0.000012603 0.000021165 -0.000043519 0.000017305 0.000006913 -0.000010684 -0.000008927 -0.000005111 -0.000019643 -0.000019775 -0.000015026 0.000005135 0.000030567 -0.000004180 0.000035549 0.000012137 -0.000002382 0.000017546 -0.000038836 0.000003334 0.000008066 0.000011761 0.000012703 -0.000004243 0.000011429 0.000003319 0.000007887 -0.000011407 -0.000013262 -0.000001376 0.000004541 0.000000935 -0.000009882 -0.000008443 -0.000001524 0.000003634 0.000012278 0.000000172 0.000006636 0.000002114 -0.000005917 0.000006696 -0.000005671 0.000004007 0.000003680 0.000003210 0.000008289 0.000008595 0.000011635 0.000011802 -0.000010634 0.000001566 0.000007234 -0.000003146 -0.000005706 0.000004396 -0.000010718 0.000002611 -0.000002096 -0.000004123 -0.000007994 0.000003189 -0.000009978 -0.000004079 0.000001213 0.000002507 -0.000002962 -0.000002586 -0.000004107 -0.000003157 -0.000000387 0.000004092 0.000006985 0.000010385 -0.000004492 -0.000000927 0.000000257 -0.000002038 -0.000001313 0.000000441 291.21120319999983 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000187610 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H17FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29351.inp" -scrdir="/scratch/" chk=000187610-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 000187610 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 19 16 16 12 12 12 12 12 12 12 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 1 1 1 18.9984033 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000199 0.000037 0.026394 0.004248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.700390e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.5063992035 264 620 264 81 81 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.300017 0.000000 8.045047 2.888886 0.000000 5.144300 2.544067 3.835747 0.000000 6.469027 1.489980 2.462931 1.534261 0.000000 4.162039 3.794044 4.269593 1.447653 2.552743 0.000000 5.272839 3.043402 5.033986 1.409634 2.579189 2.467698 0.000000 2.987850 5.190653 6.540880 2.861333 4.391080 2.460862 2.513966 0.000000 2.976125 4.974839 5.681496 2.497313 3.873830 1.420819 2.882674 1.439675 0.000000 4.341312 4.412538 6.277462 2.453637 3.885038 2.828456 1.443521 1.446601 2.474464 0.000000 6.598509 2.423961 1.463416 2.576085 1.543157 2.890738 3.884673 5.141285 4.280767 4.997841 0.000000 2.457636 6.549632 7.957515 4.314294 5.837919 3.829386 3.824489 1.469226 2.570757 2.494782 6.532578 0.000000 4.872578 4.256919 3.666964 2.514303 2.871400 1.477558 3.792203 3.822294 2.514190 4.299452 2.472856 5.073197 0.000000 6.033540 3.778828 2.426142 2.926394 2.523819 2.488712 4.331384 4.938234 3.755987 5.163470 1.502273 6.258953 1.362075 0.000000 5.117584 5.372520 7.533102 3.779842 5.083760 4.265517 2.505202 2.491521 3.773934 1.446913 6.325876 2.845506 5.728749 6.580955 0.000000 3.719420 7.225942 8.969356 5.176457 6.683600 4.981074 4.329232 2.523935 3.842064 2.886743 7.590793 1.448811 6.321498 7.462098 2.453747 0.000000 6.711599 2.936020 5.398054 2.571881 3.051590 3.872654 1.524179 3.895018 4.392773 2.556031 4.561524 5.045674 5.040507 5.317733 2.908202 5.216475 0.000000 2.683774 6.315598 6.520768 3.873218 5.084423 2.539657 4.371012 2.587657 1.522641 3.852799 5.189432 3.098978 2.916530 4.266164 4.988478 4.435033 5.858064 0.000000 4.898770 6.688805 8.743416 4.924293 6.327362 5.118827 3.778301 2.876232 4.281235 2.471798 7.465307 2.486775 6.557296 7.559907 1.380777 1.442205 4.287081 5.200254 0.000000 1.414944 7.494752 8.621031 5.263983 6.731897 4.502507 5.027555 2.576786 3.161176 3.813271 7.164383 1.428277 5.500824 6.722123 4.238669 2.418829 6.340797 3.131314 3.734367 0.000000 4.186696 8.619880 10.340966 6.577565 8.090378 6.282271 5.753557 3.837415 5.040776 4.312602 8.940265 2.503463 7.553468 8.742716 3.747887 1.428353 6.593451 5.351112 2.489061 2.783320 0.000000 2.380023 8.824184 10.014777 6.629198 8.109406 5.892894 6.283372 3.866972 4.531590 4.974453 8.556552 2.500917 6.861590 8.097237 5.100197 2.831852 7.503145 4.324740 4.263170 1.396898 2.434254 0.000000 3.685997 9.339294 10.813495 7.201645 8.719809 6.666663 6.593766 4.363309 5.320753 5.177709 9.370757 2.895337 7.786552 9.023243 4.901324 2.461371 7.615610 5.304732 3.770853 2.426436 1.400025 1.420147 0.000000 7.221738 2.046841 2.570748 2.188946 1.107465 3.128700 3.008342 4.946330 4.419113 4.346553 2.158551 6.411657 3.297310 2.902038 5.434979 7.169851 3.183420 5.536513 6.706467 7.394405 8.590903 8.760396 9.296889 0.000000 6.326698 2.562935 2.118356 2.906129 2.154450 3.180241 4.114281 5.188779 4.422148 5.111920 1.119518 6.477419 2.926872 2.141629 6.426447 7.564328 4.847065 5.359981 7.513382 6.989522 8.863390 8.351292 9.219042 3.049739 0.000000 4.726545 5.348944 4.533604 3.479525 3.947116 2.215852 4.636430 4.166894 2.737329 4.907431 3.470014 5.227275 1.093297 2.123370 6.297392 6.539968 5.952970 2.521838 6.958131 5.451503 7.657898 6.734431 7.741130 4.271627 3.882464 0.000000 6.751992 4.627008 2.592071 4.014119 3.471424 3.499176 5.415623 5.930457 4.663007 6.234493 2.231844 7.199467 2.161374 1.094552 7.654519 8.448196 6.356909 4.918771 8.605715 7.552089 9.692272 8.898108 9.893566 3.694052 2.792541 2.491645 0.000000 6.174484 5.257593 7.649133 4.115965 5.194322 4.890307 2.715459 3.476374 4.642161 2.194210 6.577183 3.936971 6.320757 7.019219 1.092754 3.438920 2.495291 5.934089 2.138709 5.322209 4.617027 6.150138 5.854856 5.432353 6.721358 6.991208 8.099076 0.000000 7.412405 2.208336 4.669518 2.695112 2.571714 4.112384 2.185086 4.695590 4.929405 3.482503 4.080993 5.959197 5.032474 5.030561 3.996056 6.253997 1.097059 6.366990 5.376191 7.193653 7.647839 8.419046 8.622984 2.533936 4.456105 6.021907 5.995853 3.572460 0.000000 7.150199 3.886094 6.141610 3.283409 3.835110 4.421111 2.168619 4.195129 4.782647 2.837141 5.365120 5.234495 5.587022 5.968627 2.835446 5.203967 1.106583 6.146135 4.126096 6.614842 6.532498 7.697081 7.658996 3.711314 5.784029 6.400429 6.979744 2.238477 1.788163 0.000000 6.934981 3.323526 6.057574 3.319150 3.790109 4.596118 2.194597 4.273861 4.987102 2.889521 5.217606 5.230118 5.832155 6.093211 2.902236 5.233298 1.106944 6.489691 4.208289 6.498869 6.529148 7.570094 7.591146 4.088305 5.300168 6.760905 7.146757 2.310116 1.772789 1.780060 0.000000 2.421508 6.638283 6.602997 4.379425 5.452849 2.986970 5.040332 3.290659 2.203216 4.594809 5.278003 3.671135 3.050329 4.281183 5.776933 5.088716 6.558520 1.103579 5.968267 3.336973 5.895909 4.459760 5.640222 6.028570 5.283678 2.528938 4.802512 6.737675 7.003688 6.976932 7.122026 0.000000 2.448614 7.147219 7.565516 4.643805 5.975555 3.448244 4.866637 2.697551 2.181801 4.050657 6.219767 2.694588 3.992976 5.349532 4.931665 3.901271 6.307498 1.099841 4.853907 2.554316 4.610952 3.547282 4.461856 6.395584 6.372643 3.582174 6.009022 5.946814 6.952201 6.472591 6.873138 1.776946 0.000000 3.762740 6.479918 6.346774 4.081147 5.112224 2.741810 4.713246 3.340338 2.161601 4.403056 5.153416 4.001545 2.730502 4.044383 5.553013 5.226737 6.117940 1.105670 5.858404 4.155271 6.165700 5.281163 6.182706 5.370780 5.525744 2.096217 4.560922 6.411498 6.515480 6.311962 6.891771 1.786199 1.771426 0.000000 5.846473 7.493076 9.682603 5.896230 7.237810 6.179797 4.660177 3.970126 5.366158 3.467267 8.448436 3.473565 7.620145 8.600084 2.157122 2.187718 4.903726 6.240117 1.095900 4.594926 2.698459 4.876991 4.090869 7.556724 8.505400 8.024714 9.651860 2.474214 5.998055 4.595470 4.699496 7.021148 5.818396 6.866612 0.000000 6.840692 0.992261 3.453226 2.631533 2.029620 3.804212 3.010923 4.934604 4.838677 4.209915 2.752023 6.191854 4.411439 4.059800 5.148520 6.870988 3.065048 6.218022 6.400391 7.060671 8.217993 8.353966 8.887127 2.867051 2.488810 5.490942 4.952742 5.101826 2.615615 4.135436 3.187077 6.452348 7.012770 6.545275 7.213642 0.000000 5.277910 9.231638 11.120809 7.308533 8.793657 7.152908 6.339736 4.698273 5.974387 4.926671 9.753502 3.483946 8.472900 9.635078 4.070387 2.177188 6.977314 6.356324 2.697500 3.877787 1.095581 3.431890 2.170514 9.237928 9.700947 8.621124 10.611283 4.749876 8.063586 6.800746 6.826937 6.956123 5.610989 7.114882 2.442245 8.844471 0.000000 8.497145 2.412172 0.993751 4.024130 2.528865 4.741444 5.038923 6.823177 6.141191 6.371947 1.989737 8.240933 4.396133 3.265905 7.522212 9.148867 5.151473 7.139045 8.794743 8.989499 10.538519 10.374673 11.095985 2.637687 2.397601 5.347554 3.562162 7.513685 4.309081 5.939359 5.699239 7.267255 8.146785 7.047724 9.677390 3.021526 11.259259 0.000000 2.565026 9.551963 10.556525 7.376113 8.808465 6.520062 7.168208 4.729583 5.182736 5.925220 9.100385 3.471631 7.332972 8.552948 6.150360 3.922757 8.447453 4.752616 5.349395 2.153719 3.435632 1.093638 2.202289 9.503462 8.832462 7.100658 9.270823 7.204948 9.321087 8.698491 8.518918 4.660878 3.994549 5.698437 5.950523 9.049486 4.351534 10.965687 0.000000 4.557278 10.415289 11.898361 8.295733 9.813099 7.747136 7.668862 5.456970 6.388560 6.245359 10.452231 3.989344 8.836218 10.083208 5.873316 3.457238 8.647520 6.273838 4.657927 3.418355 2.174356 2.181139 1.094408 10.388839 10.280495 8.743142 10.933035 6.772669 9.670838 8.655969 8.580377 6.554613 5.374719 7.125687 4.792239 9.944165 2.514817 12.182937 2.540437 0.000000 C20H17FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.21120319999983 AuxInfo=1/0/N:18,17,23,21,22,19,15,13,14,9,7,16,10,6,20,11,8,4,12,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s11s13;s10;s12;s7;s9;s15s16;s1s12;s16;s20;s21s22;s5;s11;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5486718 0.1649637 0.1333210 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= 14878 NPrTT= 76779 LenC2= 13023 LenP2D= 41864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.32D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.98343165245 -1021.10227387648 -0.118842224028 -1021.26387183031 -0.161597953825 -1021.29458899447 -0.030717164163 -1021.30797488187 -0.013385887397 -1021.31130448303 -0.003329601159 -1021.31139146989 -0.000086986864 -1021.31141673735 -0.000025267455 -1021.31142053774 -0.000003800399 -1021.31158202733 -0.000161489589 -1021.31159360643 -0.000011579097 -1021.31159052192 0.000003084507 -1021.31159403076 -0.000003508842 -1021.31159412058 -0.000000089814 -1021.31159412161 -0.000000001028 -1021.31159412173 -0.000000000127 -1021.31159412170 0.000000000036 -1021.31159412172 -0.000000000019 -1021.31159412 18 1.016256898808e+03 -6.093863397556e+03 2.200788505423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.43D+03 2.93D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.39D+02 1.71D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.26D+00 7.17D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.51D-04 1.45D-03. 89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.57D-08 3.12D-05. 12 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.47D-11 4.65D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 8.47D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 583 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.751 -12.771 240.251 -3.229 -1.828 115.991 824.162 -42.449 518.409 -3.663 -16.998 199.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6502S 2017-10-12T01:19:22.000+02:00 -24.27476 -18.77614 -18.75564 -9.99463 -9.96407 -9.95781 -9.93639 -9.93142 -9.92921 -9.92489 -9.92360 -9.92351 -9.92302 -9.92219 -9.92158 -9.92049 -9.91627 -9.91495 -9.91358 -9.90862 -9.90786 -9.89000 -9.88894 -1.10385 -0.94817 -0.92102 -0.81607 -0.79305 -0.76095 -0.73354 -0.73026 -0.69872 -0.68483 -0.66140 -0.66080 -0.65059 -0.59565 -0.59370 -0.57734 -0.56578 -0.55407 -0.52058 -0.50838 -0.48457 -0.47380 -0.46817 -0.46011 -0.44892 -0.43520 -0.43290 -0.42285 -0.41414 -0.40811 -0.39966 -0.39626 -0.38959 -0.37625 -0.37279 -0.36879 -0.36316 -0.35880 -0.35034 -0.34550 -0.34341 -0.33870 -0.33296 -0.32905 -0.32507 -0.31442 -0.30613 -0.29612 -0.29093 -0.28604 -0.27653 -0.26103 -0.24877 -0.24131 -0.22607 -0.21360 -0.20505 -0.18657 -0.08912 -0.07508 -0.05019 -0.02283 -0.00941 0.02400 0.03819 0.04796 0.07046 0.07639 0.08606 0.09432 0.10102 0.10315 0.11371 0.11503 0.12039 0.12987 0.13190 0.13568 0.14306 0.14683 0.15405 0.15704 0.15937 0.16637 0.17267 0.17821 0.17927 0.18323 0.19402 0.19845 0.20497 0.20752 0.22305 0.22386 0.22998 0.23493 0.24346 0.25212 0.25493 0.26527 0.26912 0.27483 0.27908 0.29050 0.29754 0.30065 0.30444 0.30848 0.31836 0.32398 0.32681 0.33049 0.33752 0.34387 0.34491 0.35018 0.35190 0.35372 0.36044 0.36423 0.36588 0.37216 0.38083 0.38318 0.38996 0.39154 0.39656 0.40215 0.40513 0.40932 0.41696 0.42036 0.42235 0.43933 0.44083 0.44894 0.45495 0.46019 0.47473 0.47975 0.48901 0.49278 0.50590 0.51904 0.53287 0.53889 0.54971 0.55416 0.56162 0.57093 0.57290 0.57603 0.59650 0.60113 0.61186 0.62411 0.63963 0.64165 0.65847 0.66752 0.67679 0.68301 0.69522 0.70873 0.71265 0.75951 0.76606 0.78863 0.81179 0.83191 0.85805 0.86216 0.87063 0.88028 0.89986 0.91212 0.92191 0.93353 0.93460 0.94789 0.95510 0.95977 0.98146 0.98763 0.99712 1.01118 1.01649 1.02128 1.03430 1.04521 1.07922 1.08423 1.10866 1.11287 1.12893 1.13706 1.14306 1.15904 1.17100 1.18204 1.19082 1.21573 1.22996 1.23824 1.24406 1.25432 1.27708 1.29674 1.30325 1.35151 1.39043 1.41677 1.42797 1.43947 1.47125 1.62797 1.76703 1.96675 22.26021 22.43803 22.49005 22.53061 22.54358 22.57199 22.58857 22.61195 22.62688 22.63857 22.64928 22.65694 22.66485 22.70992 22.73774 22.74566 22.76375 22.77644 22.79549 22.85064 41.46437 41.54534 53.00495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F O O C C C C C C C 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 H H H -0.195885 -0.441257 -0.443324 0.022404 -0.291886 0.178534 0.094560 0.169147 0.039479 0.284540 -0.135148 -0.039827 -0.336098 -0.256188 -0.426653 0.455216 -0.868882 -0.824451 -0.511609 0.208801 -0.474126 -0.391760 -0.217391 0.272463 0.205299 0.244156 0.255441 0.259975 0.309579 0.229080 0.229369 0.251984 0.243942 0.220734 0.240794 0.342429 0.246751 0.357956 0.256080 0.235772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O C C C C C C C C C C C C C C C C C C C C -0.195885 -0.098828 -0.085367 0.022404 -0.019423 0.178534 0.094560 0.169147 0.039479 0.284540 0.070151 -0.039827 -0.091942 -0.000747 -0.166678 0.455216 -0.100854 -0.107792 -0.270815 0.208801 -0.227375 -0.135679 0.018381 0.00000 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471.9419 475.4535 494.5750 502.4009 517.8837 530.8784 539.4560 543.3009 586.0707 596.5473 610.3797 640.5785 668.9042 688.3652 707.9165 725.4808 762.4137 783.4105 802.1594 804.9554 818.7628 836.8584 887.8861 891.6864 905.6158 959.1448 964.1376 969.9035 978.8735 983.5619 1009.1279 1035.1991 1038.0344 1041.2952 1051.7278 1060.4783 1064.8873 1076.4024 1104.7955 1144.6290 1169.4887 1170.1316 1181.2525 1202.1361 1212.8593 1225.5769 1242.0997 1245.7151 1278.9546 1302.9376 1321.6107 1341.9352 1350.6429 1362.2178 1373.2959 1383.7122 1399.6260 1401.8288 1409.9529 1417.1843 1423.1069 1430.6883 1464.5096 1474.9077 1492.0084 1495.4882 1499.1729 1507.0418 1554.4383 1573.7342 1607.3578 1622.6123 1644.6368 2864.6191 2976.6249 2991.4530 3010.8368 3044.4685 3069.2344 3109.4729 3131.7855 3135.1570 3135.9226 3148.4225 3157.6859 3172.0829 3174.0554 3178.8077 3526.1362 3542.4219 5.9150 5.3110 5.9513 3.9646 5.1655 2.1154 3.2660 1.6335 5.1172 4.1321 5.1750 2.8732 1.4689 4.0851 3.9630 5.6984 1.9889 2.1522 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