Gaussian 09 GINC-KIMIK2021 CBGUSER 000190084 EM64L-G09RevD.01 23-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:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9632.inp" -scrdir="/scratch/" chk=000190084.chk nprocshared=4 mem=7GB #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 000190084 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 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 14 5 36 11 38 5 6 7 11 24 9 13 10 17 9 10 12 18 15 14 25 16 20 14 26 19 27 19 21 28 29 30 31 32 33 34 22 35 23 37 23 39 40 1.3326 1.4318 0.9823 1.4279 0.9843 1.5132 1.4251 1.3907 1.556 1.1211 1.3981 1.4692 1.43 1.496 1.4311 1.4167 1.4651 1.4967 1.4489 1.5033 1.1209 1.4175 1.4208 1.3391 1.0935 1.3543 1.0937 1.4455 1.42 1.0997 1.0997 1.1046 1.1023 1.0991 1.1017 1.0894 1.3823 1.0924 1.3806 1.0892 1.4124 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 11 10 10 19 12 12 19 7 7 7 28 28 29 9 9 9 31 31 32 15 15 16 12 12 22 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 11 13 13 19 27 27 19 21 21 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 22 35 35 23 37 37 23 39 39 22 40 40 110.7421 110.7337 120.5011 119.437 120.0618 110.5486 108.0229 102.6924 115.4686 112.1202 107.1287 120.5844 118.7628 120.6514 119.5755 120.0064 120.4105 118.3012 123.7293 117.9647 119.7896 119.4516 120.622 120.5259 120.1077 119.326 109.0285 110.6933 102.8426 111.2723 109.5941 113.0472 119.3171 123.3291 117.2583 121.0016 117.2272 121.7634 114.9456 120.1282 124.9252 121.6363 117.5906 120.7516 119.6257 120.4407 119.844 113.4024 111.5193 110.8945 106.9208 106.3027 107.4605 111.0713 112.9218 111.7858 105.7684 107.6894 107.2621 120.1998 121.5493 118.2073 121.4842 119.6427 118.8328 120.4385 119.0588 120.4974 120.3898 120.3292 119.2781 119.5334 120.8438 119.6103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 12 12 21 21 12 12 19 19 12 12 35 35 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 28 29 30 28 29 30 6 18 6 18 7 15 7 15 16 20 16 20 31 32 33 31 32 33 19 27 19 27 1 13 1 13 1 13 19 21 19 21 22 35 22 35 1 11 1 11 16 34 16 34 15 34 15 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 40 45.8292 -81.392 165.6068 -69.5932 53.1253 174.1454 -100.2396 22.7529 145.8283 79.6327 -157.3748 -34.2995 179.2199 -0.3501 -0.6515 179.7784 -178.2789 0.7261 1.594 -179.401 -145.4154 92.2141 -33.5553 90.2647 -32.1059 -157.8753 -35.4135 -157.784 76.4466 -6.5536 169.2204 173.0083 -11.2177 -11.5405 167.4614 168.8898 -12.1084 4.7412 -172.9299 -174.2597 8.0692 -169.3724 69.8606 -49.8593 9.6243 -111.1428 129.1373 12.6049 -163.1189 -168.2126 16.0637 -11.7395 165.9497 169.0302 -13.2806 -163.1978 20.4576 15.9873 -160.3573 -137.7517 -19.1241 101.9387 37.9864 156.614 -82.3232 -179.9864 1.6899 2.3146 -176.0091 81.2013 -98.4234 -157.3948 22.9805 -33.5649 146.8103 -7.7629 175.6847 168.8016 -7.7508 -177.1945 5.1408 6.3909 -171.2739 179.2738 -1.1196 0.3177 179.9243 6.2965 -176.1469 -175.4323 2.1244 -3.4287 178.934 173.1444 -4.4928 3.8872 -176.9424 -172.6576 6.5128 -1.0522 179.5718 176.631 -2.745 1.6665 -179.6231 -177.492 1.2185 -3.0984 178.175 176.2841 -2.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13050 LenP2D= 42056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.09D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00486 0.00489 0.00871 0.01211 0.01312 0.01346 0.01490 0.01522 0.01589 0.01616 0.01627 0.01688 0.01728 0.01774 0.01827 0.01896 0.01983 0.01999 0.02023 0.02039 0.02083 0.02088 0.02125 0.02156 0.02219 0.02265 0.02347 0.03111 0.04166 0.05113 0.05423 0.06421 0.07036 0.07187 0.07205 0.07373 0.07529 0.08115 0.13404 0.14582 0.15717 0.15868 0.15901 0.15984 0.15988 0.15995 0.16000 0.16002 0.16032 0.16046 0.16049 0.16135 0.16162 0.16511 0.16925 0.19454 0.21954 0.22473 0.22515 0.22674 0.23525 0.24207 0.24404 0.24484 0.24645 0.24746 0.24962 0.25301 0.26307 0.29093 0.30384 0.31354 0.31524 0.31604 0.32528 0.32817 0.33000 0.33295 0.33409 0.33454 0.33755 0.33807 0.34050 0.34430 0.34565 0.34624 0.34804 0.34896 0.34925 0.34968 0.35136 0.36853 0.37282 0.37872 0.39062 0.39192 0.39743 0.40059 0.40823 0.41402 0.42241 0.43077 0.44679 0.46639 0.47140 0.47834 0.50207 0.50618 0.50927 0.52009 0.53984 0.55414 0.78812 RFO step: Lambda=-7.47578520D-08. 1 2 3 0.00121519 0.00000209 0.00000000 0.00000202 0.00000030 0.00000030 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 2.66315 2.80632 1.87479 2.80272 1.87621 2.88431 2.72551 2.65649 2.93293 2.07927 2.68741 2.78972 2.72609 2.87716 2.72773 2.73939 2.78902 2.88417 2.73459 2.83060 2.08214 2.73280 2.70808 2.56785 2.06524 2.60683 2.06524 2.72374 2.70029 2.08516 2.09305 2.07747 2.07959 2.08449 2.09413 2.07149 2.65137 2.05985 2.64351 2.07212 2.68756 2.07031 2.06956 1.89466 1.89666 2.07348 2.11258 2.09711 1.93662 1.92063 1.81185 1.99988 1.94496 1.83839 2.11874 2.06625 2.09790 2.07799 2.11462 2.08992 2.06537 2.16247 2.05527 2.07852 2.05749 2.14087 2.11426 2.08584 2.08223 1.93909 1.95038 1.81653 1.92144 1.88671 1.94666 2.08405 2.16294 2.03378 2.11329 2.09346 2.07632 2.02745 2.09875 2.15670 2.12624 2.07402 2.08216 2.08741 2.10291 2.09124 1.94079 1.95063 1.94727 1.87469 1.85911 1.88719 1.94135 1.92231 1.98066 1.86665 1.87912 1.86872 2.10339 2.10616 2.07216 2.12911 2.09382 2.05870 2.11338 2.06832 2.10103 2.10484 2.08581 2.09243 2.07663 2.10586 2.10008 0.77939 -1.45253 2.87058 -1.26949 0.88410 2.98718 -1.67388 0.51427 2.59948 1.46059 -2.63445 -0.54924 3.09193 -0.02364 -0.04260 3.12501 -3.09730 0.00506 0.03707 3.13943 -2.64473 1.46838 -0.66191 1.44195 -0.72812 -2.85841 -0.70189 -2.87196 1.28093 -0.06467 2.95968 3.05043 -0.20840 -0.23087 2.89500 2.93643 -0.22089 0.07531 -3.02144 -3.02761 0.15883 -2.40551 1.78279 -0.33262 0.69658 -1.39831 2.76947 0.17184 -2.84664 -2.98333 0.28138 -0.18014 2.91670 2.97419 -0.21216 -2.88479 0.33410 0.24330 -2.82099 -2.63154 -0.56505 1.52960 0.38834 2.45483 -1.73370 3.13502 0.03571 0.03744 -3.06187 1.47828 -1.63749 -2.64136 0.52605 -0.54699 2.62043 -0.10151 3.10149 2.96841 -0.11178 -3.13036 0.07232 0.08650 -2.99401 3.11968 -0.04874 -0.00634 3.10842 0.11230 -3.08820 -3.07177 0.01091 -0.07833 3.12104 3.00228 -0.08154 0.05593 -3.11775 -3.02413 0.08538 -0.00322 -3.12892 3.07846 -0.04723 0.03081 3.13471 -3.07810 0.02580 -0.05752 3.12163 3.06811 -0.03592 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 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0.00010 0.00041 0.00026 0.00002 -0.00013 -0.00056 -0.00031 -0.00017 0.00009 -0.00020 -0.00014 -0.00014 -0.00020 -0.00014 -0.00014 -0.00008 -0.00002 -0.00001 -0.00007 -0.00046 0.00008 -0.00031 -0.00006 -0.00012 -0.00021 -0.00027 0.00038 0.00030 0.00012 0.00004 0.00118 0.00126 0.00111 0.00144 0.00152 0.00138 0.00027 0.00068 -0.00055 -0.00014 -0.00042 -0.00034 0.00035 0.00043 0.00055 0.00012 -0.00027 -0.00069 -0.00010 -0.00002 -0.00006 -0.00050 -0.00042 -0.00046 -0.00018 -0.00004 -0.00026 -0.00012 0.00039 0.00049 0.00025 0.00035 0.00034 0.00044 -0.00006 -0.00004 0.00033 0.00035 0.00011 0.00009 -0.00031 -0.00032 -0.00016 -0.00026 -0.00010 -0.00020 -0.00008 0.00018 -0.00022 0.00004 0.00024 -0.00002 0.00022 -0.00003 -0.00015 -0.00007 -0.00013 -0.00006 0.00006 0.00005 0.00008 0.00007 -0.00011 0.00011 -0.00019 0.00003 0.00015 -0.00006 0.00016 -0.00005 0.00010 0.00018 -0.00002 0.00002 -0.00002 -0.00007 0.00009 0.00004 0.00004 -0.00001 -0.00008 0.00006 -0.00003 -0.00005 -0.00003 -0.00007 -0.00007 0.00001 0.00003 -0.00001 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00008 0.00000 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00008 -0.00006 0.00018 -0.00013 0.00012 -0.00015 0.00011 -0.00003 0.00003 -0.00006 0.00006 0.00011 -0.00016 0.00005 0.00037 -0.00041 -0.00005 -0.00003 0.00008 0.00005 -0.00012 0.00004 0.00005 -0.00003 -0.00003 -0.00015 0.00005 0.00001 -0.00004 0.00015 -0.00002 0.00001 -0.00004 0.00004 -0.00015 -0.00008 0.00023 0.00006 -0.00003 -0.00003 -0.00001 -0.00004 0.00004 -0.00004 -0.00001 0.00006 -0.00024 0.00002 0.00033 0.00001 -0.00029 0.00016 0.00002 -0.00006 0.00000 0.00011 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00282 -0.00275 -0.00267 -0.00015 -0.00027 -0.00026 -0.00024 -0.00037 -0.00046 0.00015 0.00002 -0.00006 0.00078 0.00064 0.00039 0.00025 -0.00083 -0.00036 -0.00042 0.00004 -0.00032 -0.00025 -0.00030 -0.00033 -0.00026 -0.00031 -0.00029 -0.00023 -0.00027 -0.00011 -0.00037 0.00003 -0.00022 -0.00027 -0.00043 -0.00042 -0.00057 0.00021 0.00025 -0.00026 -0.00022 0.00397 0.00411 0.00366 0.00445 0.00459 0.00413 -0.00010 0.00018 -0.00028 0.00000 0.00006 0.00002 0.00022 0.00018 -0.00002 -0.00020 -0.00019 -0.00037 0.00008 0.00020 0.00013 -0.00018 -0.00007 -0.00013 -0.00005 0.00001 -0.00001 0.00005 0.00080 0.00083 0.00062 0.00065 0.00077 0.00080 0.00004 -0.00002 0.00021 0.00014 0.00006 0.00000 -0.00012 -0.00018 -0.00038 -0.00042 -0.00023 -0.00026 -0.00015 -0.00004 -0.00022 -0.00011 0.00014 0.00003 0.00020 0.00009 -0.00007 0.00000 -0.00013 -0.00006 0.00001 -0.00002 0.00008 0.00004 -0.00004 0.00008 -0.00011 0.00001 0.00007 -0.00005 0.00011 -0.00002 2.66325 2.80650 1.87477 2.80274 1.87620 2.88424 2.72560 2.65653 2.93296 2.07925 2.68733 2.78978 2.72606 2.87711 2.72770 2.73932 2.78895 2.88418 2.73461 2.83059 2.08210 2.73281 2.70806 2.56781 2.06523 2.60683 2.06526 2.72377 2.70027 2.08524 2.09305 2.07740 2.07960 2.08450 2.09413 2.07150 2.65138 2.05986 2.64352 2.07211 2.68755 2.07031 2.06956 1.89471 1.89674 2.07343 2.11276 2.09698 1.93674 1.92048 1.81196 1.99985 1.94498 1.83832 2.11880 2.06636 2.09774 2.07804 2.11499 2.08951 2.06532 2.16244 2.05535 2.07856 2.05737 2.14091 2.11431 2.08581 2.08220 1.93894 1.95043 1.81654 1.92141 1.88686 1.94664 2.08407 2.16290 2.03381 2.11314 2.09338 2.07656 2.02751 2.09872 2.15667 2.12623 2.07398 2.08221 2.08737 2.10290 2.09130 1.94054 1.95065 1.94760 1.87470 1.85881 1.88736 1.94138 1.92225 1.98066 1.86676 1.87906 1.86870 2.10343 2.10614 2.07216 2.12909 2.09383 2.05871 2.11336 2.06833 2.10104 2.10484 2.08579 2.09245 2.07665 2.10585 2.10007 0.77657 -1.45528 2.86791 -1.26964 0.88383 2.98691 -1.67412 0.51390 2.59902 1.46074 -2.63442 -0.54930 3.09271 -0.02300 -0.04222 3.12526 -3.09812 0.00469 0.03665 3.13947 -2.64505 1.46813 -0.66221 1.44163 -0.72838 -2.85872 -0.70218 -2.87219 1.28065 -0.06479 2.95931 3.05046 -0.20862 -0.23114 2.89458 2.93601 -0.22146 0.07552 -3.02119 -3.02788 0.15861 -2.40154 1.78690 -0.32896 0.70102 -1.39372 2.77361 0.17173 -2.84646 -2.98361 0.28138 -0.18008 2.91671 2.97441 -0.21198 -2.88481 0.33390 0.24311 -2.82137 -2.63146 -0.56486 1.52974 0.38815 2.45476 -1.73383 3.13496 0.03572 0.03743 -3.06181 1.47908 -1.63666 -2.64074 0.52670 -0.54622 2.62123 -0.10147 3.10146 2.96862 -0.11164 -3.13030 0.07232 0.08638 -2.99419 3.11930 -0.04916 -0.00657 3.10816 0.11215 -3.08824 -3.07199 0.01080 -0.07819 3.12107 3.00248 -0.08145 0.05586 -3.11775 -3.02426 0.08532 -0.00321 -3.12894 3.07854 -0.04719 0.03077 3.13480 -3.07821 0.02582 -0.05745 3.12158 3.06822 -0.03594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.009471 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.260226e-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 15 15 16 16 17 17 17 18 18 18 19 20 20 21 21 22 22 23 14 5 36 11 38 5 6 7 11 24 9 13 10 17 9 10 12 18 15 14 25 16 20 14 26 19 27 19 21 28 29 30 31 32 33 34 22 35 23 37 23 39 40 1.4093 1.485 0.9921 1.4831 0.9929 1.5263 1.4423 1.4058 1.552 1.1003 1.4221 1.4763 1.4426 1.5225 1.4435 1.4496 1.4759 1.5262 1.4471 1.4979 1.1018 1.4461 1.4331 1.3588 1.0929 1.3795 1.0929 1.4413 1.4289 1.1034 1.1076 1.0993 1.1005 1.1031 1.1082 1.0962 1.403 1.09 1.3989 1.0965 1.4222 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 11 10 10 19 12 12 19 7 7 7 28 28 29 9 9 9 31 31 32 15 15 16 12 12 22 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 11 13 13 19 27 27 19 21 21 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 22 35 35 23 37 37 23 39 39 22 40 40 108.5563 108.6704 118.8017 121.0417 120.1554 110.9604 110.0441 103.8114 114.5847 111.4379 105.3318 121.395 118.3875 120.2006 119.0599 121.1585 119.7436 118.3369 123.9006 117.7582 119.0902 117.8855 122.6628 121.1382 119.5097 119.3029 111.1017 111.7483 104.0793 110.0906 108.1006 111.5354 119.4075 123.9273 116.5269 121.0829 119.9466 118.9645 116.1642 120.2495 123.5698 121.8246 118.8324 119.2993 119.5998 120.4876 119.8192 111.1989 111.7631 111.5704 107.4117 106.519 108.1283 111.2313 110.1404 113.4832 106.9511 107.6655 107.0699 120.5154 120.6744 118.7262 121.9891 119.967 117.9549 121.0876 118.5062 120.3804 120.5985 119.5079 119.8873 118.9822 120.6569 120.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 12 12 21 21 12 12 19 19 12 12 35 35 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 28 29 30 28 29 30 6 18 6 18 7 15 7 15 16 20 16 20 31 32 33 31 32 33 19 27 19 27 1 13 1 13 1 13 19 21 19 21 22 35 22 35 1 11 1 11 16 34 16 34 15 34 15 34 23 37 23 37 23 39 23 39 22 40 22 40 21 40 21 44.6559 -83.2238 164.4719 -72.7363 50.6554 171.1526 -95.9063 29.4655 148.9393 83.6855 -150.9427 -31.4689 177.1545 -1.3543 -2.441 179.0502 -177.4621 0.2897 2.1242 179.876 -151.5319 84.1321 -37.9249 82.6179 -41.7181 -163.7751 -40.2152 -164.5512 73.3918 -3.7055 169.5773 174.7767 -11.9405 -13.2277 165.8714 168.245 -12.6559 4.3147 -173.1156 -173.4695 9.1001 -137.8257 102.1461 -19.0575 39.9109 -80.1173 158.6791 9.8455 -163.1004 -170.9323 16.1218 -10.3212 167.1144 170.4084 -12.156 -165.2865 19.1426 13.9399 -161.631 -150.7762 -32.3752 87.6399 22.2501 140.6511 -99.3338 179.6232 2.0459 2.1453 -175.432 84.6991 -93.8213 -151.3389 30.1406 -31.3402 150.1394 -5.8159 177.7021 170.0772 -6.4048 -179.3563 4.1437 4.9559 -171.5441 178.7444 -2.7929 -0.3634 178.0993 6.4345 -176.9409 -175.9993 0.6253 -4.488 178.8225 172.0178 -4.6717 3.2046 -178.6337 -173.2697 4.892 -0.1846 -179.2738 176.3829 -2.7063 1.7654 179.6058 -176.362 1.4784 -3.2959 178.8564 175.7899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|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 1.13092 0.86136 1.02434 0.90714 1.27589 1.28772 1.38378 0.39483 0.40022 0.48548 1.13230 0.85948 0.94394 0.89735 1.29854 1.19293 0.96887 0.50165 0.40928 0.21142 1.13231 0.85947 0.94627 0.89642 1.16008 1.32531 0.97185 0.37684 0.52524 0.21570 1.17427 0.81366 0.74300 0.44391 0.90255 0.92079 0.80705 -0.04041 -0.11678 0.24486 1.17439 0.81390 0.73494 0.65277 0.89592 0.93071 0.74539 0.05165 0.19705 0.08797 1.17429 0.81373 0.74704 0.46288 0.92257 0.91255 0.79343 -0.11288 -0.18140 0.22363 1.17434 0.81369 0.75274 0.41787 0.92529 0.91642 0.75839 0.04130 -0.05699 0.19687 1.17429 0.81364 0.74614 0.49285 0.91397 0.92623 0.78270 -0.07293 -0.12136 0.21774 1.17431 0.81374 0.74785 0.41503 0.92316 0.90308 0.78011 0.03213 -0.06337 0.20527 1.17430 0.81372 0.74952 0.47359 0.92250 0.92084 0.78362 -0.03895 -0.29378 0.21160 1.17438 0.81395 0.73749 0.64970 0.94527 0.88648 0.74688 0.22453 0.04623 0.07134 1.17430 0.81371 0.74923 0.46746 0.91450 0.91357 0.79644 -0.09771 -0.03871 0.15871 1.17426 0.81397 0.74219 0.55920 0.91936 0.94090 0.80266 0.14997 0.21081 0.27527 1.17442 0.81385 0.77685 0.29319 0.85817 0.82301 0.84255 -0.01556 -0.05295 0.19191 1.17433 0.81391 0.74974 0.54573 0.93391 0.93259 0.76843 0.11449 0.16036 0.23433 1.17432 0.81377 0.75511 0.44136 0.93038 0.91354 0.77961 -0.20695 -0.18372 0.17435 1.17412 0.81425 0.71930 0.73541 0.94252 0.88242 0.93419 0.24494 0.16371 0.24025 1.17415 0.81422 0.72024 0.75049 0.94563 0.88480 0.91948 0.27647 0.15926 0.22507 1.17434 0.81392 0.74983 0.56391 0.94997 0.91065 0.77337 0.23186 0.11951 0.24222 1.17434 0.81392 0.75386 0.52147 0.94426 0.90359 0.78533 0.07137 0.13235 0.21611 1.17434 0.81395 0.75187 0.55426 0.92389 0.92725 0.78120 0.11254 0.17667 0.23913 1.17437 0.81409 0.75333 0.52364 0.92772 0.91433 0.78524 -0.00343 0.16137 0.22808 1.17437 0.81410 0.75385 0.53221 0.94275 0.90656 0.77591 0.14050 0.00619 0.20539 0.50850 0.22526 0.50212 0.21553 0.51128 0.22107 0.51857 0.25810 0.51613 0.25352 0.51034 0.25148 0.50561 0.21606 0.50848 0.22593 0.51531 0.24084 0.51405 0.26143 0.51877 0.23854 0.52007 0.26155 0.48959 0.16503 0.51951 0.23314 0.48946 0.16661 0.51930 0.24734 0.51929 0.24637 -4.0838 0.5896 -0.0369 4.1264 -146.4324 -124.8021 -134.6167 0.0164 -2.7332 -5.2367 -11.1487 10.4817 0.6671 0.0164 -2.7332 -5.2367 -198.8892 8.9940 3.3506 -39.7564 1.5014 -15.6763 14.0567 13.8589 7.9480 5.3858 -7801.5152 -2123.7983 -378.6064 27.0574 -185.8009 75.4279 -11.9617 -21.9502 46.1473 -1678.2784 -1449.5511 -459.0298 -63.7890 36.6564 53.3804 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:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176134 0.000000 3.209113 3.740148 0.000000 4.281494 2.481252 3.278921 0.000000 3.741054 1.485040 2.503193 1.526310 0.000000 3.764614 3.384803 3.647303 1.442278 2.555568 0.000000 5.684689 3.278465 4.302174 1.405753 2.553151 2.468463 0.000000 6.203345 5.069300 5.700057 2.876524 4.399644 2.470226 2.518965 0.000000 4.908301 4.616204 4.891316 2.497909 3.875958 1.422118 2.889748 1.443453 0.000000 6.506121 4.537503 5.397140 2.455037 3.868777 2.831390 1.442585 1.449621 2.484220 0.000000 2.468069 2.488796 1.483134 2.590277 1.552038 2.949945 3.847918 5.240474 4.353278 5.007080 0.000000 7.478690 6.443622 7.128448 4.344213 5.863793 3.847290 3.836926 1.475887 2.576479 2.504501 6.696836 0.000000 2.400406 3.578971 3.349750 2.506800 2.879911 1.476255 3.800695 3.826371 2.512743 4.307310 2.518154 5.078751 0.000000 1.409279 3.187073 2.467728 2.879070 2.499929 2.469231 4.279293 4.937467 3.746475 5.126139 1.497890 6.287613 1.358847 0.000000 7.920188 5.653283 6.531311 3.771446 5.048568 4.271466 2.496320 2.499760 3.796708 1.447081 6.275557 2.858540 5.746611 6.528214 0.000000 8.718279 7.251970 7.983907 5.179701 6.672991 4.990191 4.318778 2.523003 3.858572 2.877793 7.662156 1.446135 6.333240 7.454724 2.449414 0.000000 6.605436 3.459273 4.763200 2.551283 2.980590 3.875222 1.522527 3.903099 4.411944 2.564852 4.423670 5.054102 5.057226 5.242776 2.918592 5.210320 0.000000 5.060676 5.814586 5.630356 3.865059 5.074290 2.526283 4.398632 2.605934 1.526235 3.892224 5.183373 3.110874 2.892380 4.216361 5.061363 4.498988 5.920131 0.000000 8.878388 6.894092 7.680754 4.921864 6.300663 5.132930 3.770488 2.885818 4.312591 2.470282 7.445994 2.495574 6.584018 7.524859 1.379478 1.441344 4.294547 5.292180 0.000000 7.788979 7.255864 7.959276 5.296128 6.771783 4.489380 5.044505 2.567654 3.106299 3.829151 7.438053 1.433054 5.445610 6.764710 4.272339 2.448690 6.347828 2.996655 3.769575 0.000000 9.963682 8.623002 9.358604 6.584586 8.085177 6.294128 5.743142 3.836506 5.057110 4.304083 9.044519 2.495989 7.565982 8.750551 3.742098 1.428930 6.582141 5.414083 2.483471 2.815095 0.000000 9.149423 8.598278 9.322561 6.654887 8.143421 5.889556 6.282747 3.851050 4.499045 4.968789 8.836791 2.480418 6.828055 8.156191 5.101991 2.826146 7.486896 4.251858 4.261064 1.403042 2.430529 0.000000 10.163274 9.229542 9.959461 7.222718 8.738282 6.679247 6.591207 4.361346 5.324213 5.174011 9.570169 2.886154 7.786946 9.065342 4.901098 2.462313 7.602882 5.323570 3.768246 2.454089 1.398884 1.422193 0.000000 4.557831 2.048452 2.539284 2.183551 1.100300 3.427202 2.726835 4.950027 4.642981 4.145957 2.126627 6.394974 3.874258 3.397115 5.101708 7.017040 2.621039 5.909873 6.432349 7.447227 8.445534 8.781775 9.236961 0.000000 2.608684 2.552281 2.051524 3.494605 2.164582 3.942768 4.685967 6.236165 5.361965 5.935370 1.101820 7.693059 3.374499 2.160864 7.166625 8.648735 5.035333 6.171325 8.385269 8.415077 10.038095 9.816824 10.567240 2.522504 0.000000 2.611147 4.502405 4.267230 3.488237 3.951799 2.232594 4.685200 4.186223 2.761939 4.957791 3.497992 5.222688 1.092878 2.116406 6.382921 6.586726 6.027600 2.564442 7.054271 5.298789 7.694633 6.618240 7.718772 4.963597 4.247331 0.000000 8.347942 5.703791 6.631789 4.094685 5.137966 4.888435 2.701472 3.482704 4.661281 2.194027 6.453858 3.951137 6.334904 6.938976 1.092876 3.437077 2.511044 6.006712 2.138431 5.361521 4.614122 6.158199 5.858561 4.967397 7.259898 7.087380 0.000000 7.498234 4.085289 5.846660 3.369912 3.900349 4.579646 2.179591 4.142913 4.904207 2.757787 5.405956 5.062522 5.839555 6.137511 2.697831 5.004684 1.103420 6.421971 3.975238 6.361194 6.283745 7.378959 7.363770 3.617574 5.973234 6.740296 2.124929 0.000000 7.073715 4.267819 4.789039 3.178742 3.534453 4.448774 2.189827 4.394729 4.940574 3.033360 4.789724 5.486379 5.608747 5.724136 3.115222 5.491429 1.107594 6.384061 4.437064 6.851023 6.831755 7.940693 7.943055 2.932355 5.422253 6.600833 2.501315 1.782054 0.000000 6.268153 2.736692 4.466783 2.685401 2.529248 4.114893 2.181141 4.666205 4.928891 3.461512 3.994611 5.911782 5.060154 4.994293 3.979559 6.197488 1.099349 6.416442 5.349712 7.121519 7.577357 8.320537 8.536942 2.014043 4.395748 6.083898 3.578113 1.765197 1.786912 0.000000 6.074948 6.737684 6.391393 4.607817 5.924982 3.404455 4.888616 2.744433 2.181033 4.107141 6.100678 2.779462 3.931462 5.221976 5.038456 4.047529 6.379378 1.100474 5.003921 2.499339 4.772770 3.569982 4.586838 6.664584 7.130014 3.627045 6.044514 6.807933 6.738642 7.016069 0.000000 4.425725 5.905103 5.104297 4.035224 5.028195 2.657939 4.793774 3.421270 2.169215 4.528995 4.815645 4.092747 2.568546 3.747703 5.754646 5.417799 6.279004 1.103063 6.099469 4.051537 6.361033 5.251326 6.298317 5.852658 5.791258 2.138112 6.617036 6.930217 6.651583 6.683757 1.770769 0.000000 5.185431 6.053120 6.292681 4.438076 5.551572 3.072500 5.042297 3.233492 2.214800 4.557122 5.641724 3.551770 3.180623 4.513543 5.730942 4.990541 6.551659 1.108165 5.906683 3.072581 5.778210 4.236547 5.483899 6.490688 6.529836 2.574431 6.700766 6.972290 7.144680 6.967281 1.783036 1.778315 0.000000 9.921980 7.775881 8.555693 5.889491 7.201877 6.195166 4.650947 3.980404 5.402218 3.466325 8.390298 3.481073 7.653287 8.554915 2.155800 2.190401 4.914257 6.346965 1.096188 4.633490 2.694660 4.876817 4.088293 7.224624 9.308120 8.143337 2.473572 4.458300 4.919307 5.981235 5.985622 7.141927 6.963209 0.000000 7.115275 6.980656 7.691725 5.174716 6.559655 4.156037 5.207706 2.816338 2.839014 4.204903 7.070425 2.191415 4.868136 6.218941 4.937058 3.444581 6.611628 2.394302 4.661306 1.090024 3.901920 2.142552 3.425932 7.358218 8.008014 4.550553 6.012142 6.727867 7.197854 7.259643 2.122028 3.450739 2.151833 5.599672 0.000000 4.000046 0.992096 4.239487 2.552684 2.031579 3.095493 3.436143 4.769711 4.222674 4.477346 2.851028 6.068378 3.208502 3.063597 5.681614 6.991755 3.920668 5.321610 6.811808 6.724883 8.308509 8.057604 8.789006 2.867139 3.016715 3.980368 5.894570 4.428731 4.835571 3.384629 6.288687 5.490263 5.404215 7.750764 6.353763 0.000000 10.882519 9.311770 10.056856 7.306641 8.773221 7.165229 6.322691 4.698306 5.998719 4.914339 9.806472 3.478034 8.493766 9.627122 4.058005 2.177098 6.962881 6.444396 2.685990 3.911114 1.096516 3.431409 2.170422 9.026859 10.789665 8.690788 4.738930 6.560583 7.112210 7.996381 5.794915 7.359342 6.855068 2.430425 4.997189 9.067231 0.000000 3.477082 4.181374 0.992850 3.070333 2.782324 3.237248 4.009305 5.102818 4.304814 4.907601 2.031802 6.473488 3.101917 2.590698 6.027365 7.321238 4.668767 4.966576 7.082718 7.297785 8.660825 8.629213 9.243513 2.902716 2.879970 3.968089 6.218103 5.748238 4.623565 4.604806 5.628084 4.412501 5.739609 7.961921 7.075316 4.567930 9.362924 0.000000 9.535909 9.282578 10.012391 7.432020 8.881974 6.535728 7.191388 4.729623 5.157048 5.938411 9.476956 3.464650 7.306931 8.660150 6.165981 3.920671 8.448191 4.647767 5.353124 2.164020 3.423302 1.095563 2.185333 9.595566 10.434387 6.944316 7.228114 8.359738 8.944999 9.231781 3.971397 5.596431 4.420111 5.951502 2.454068 8.664708 4.338801 9.326267 0.000000 11.204243 10.304852 11.037958 8.317224 9.832054 7.762539 7.664708 5.456303 6.395952 6.240523 10.660898 3.981159 8.840746 10.132324 5.869984 3.457512 8.631004 6.300280 4.651728 3.444912 2.172233 2.189716 1.095166 10.323515 11.658811 8.724344 6.772717 8.340569 8.946593 9.577907 5.508653 7.252598 6.401563 4.784396 4.323581 9.849873 2.511977 10.306846 2.521303 0.000000 0.5420771 0.1568860 0.1298280 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= 255 256 256 256 256 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 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= 13008 LenP2D= 41804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.21D-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= 254 255 255 256 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.93940911561 -1021.02536928056 -0.085960164951 -1021.24921761704 -0.223848336479 -1021.27471576218 -0.025498145140 -1021.29286577341 -0.018150011234 -1021.29665287178 -0.003787098366 -1021.29676999728 -0.000117125501 -1021.29679937670 -0.000029379423 -1021.29680209253 -0.000002715824 -1021.29686026546 -0.000058172934 -1021.29686022215 0.000000043307 -1021.29686057182 -0.000000349665 -1021.29686070654 -0.000000134727 -1021.29686072266 -0.000000016115 -1021.29686072345 -0.000000000792 -1021.29686072348 -0.000000000027 -1021.29686072349 -0.000000000015 -1021.29686072349 0.000000000003 -1021.29686072 18 1.017429478138e+03 -6.113877534325e+03 2.209824961966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60670894e+00 2.31985175e-01 -1.44995484e-02 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 0.044439735 0.041369964 -0.005522030 0.006063699 -0.016634162 -0.030850398 0.015267309 -0.002866755 0.032904641 0.004460247 -0.001429493 0.002584834 0.009193388 0.000537739 0.010912636 0.011722690 0.001073842 0.002245358 -0.006592452 -0.003489990 0.004026644 -0.003999347 0.009467590 -0.000879147 -0.009549982 0.001906283 -0.003504617 -0.001202679 -0.016299986 -0.000866956 -0.005693473 -0.006477337 -0.010732204 0.010792608 0.005986506 0.000270469 -0.024156945 0.000951815 -0.000110841 -0.014166491 -0.035971586 -0.002145736 0.021545444 -0.007488433 -0.003190243 -0.006562292 -0.015381987 0.004358066 0.003949270 -0.014144941 -0.004293974 -0.001028117 0.014571506 0.002394913 -0.019355482 0.008814132 0.003216052 0.012119749 0.006281614 -0.002114727 0.000848126 -0.008720304 0.002925417 -0.010199360 0.006249227 -0.003382759 -0.009919505 0.008636160 -0.000726602 -0.002100925 0.012609697 -0.001139224 -0.012697958 0.003453814 -0.000793256 0.006362826 0.000471242 0.000368152 -0.004399518 0.001139999 0.001557608 0.002007040 0.000410560 -0.000679884 0.002978395 -0.002498939 0.003734284 0.001510567 0.000946453 0.000991397 -0.003057142 -0.000076338 -0.002035782 0.001858399 -0.000848812 0.000766402 0.002642252 0.005826615 0.000752506 -0.002829553 -0.003517425 0.000658236 -0.004671741 -0.001977215 0.000842113 -0.003035625 0.004893827 -0.004250059 -0.002758395 -0.003972556 0.000481350 -0.004399182 0.001730549 0.003400289 -0.000627995 0.003980099 -0.002152326 -0.004757583 0.000487024 -0.000020601 0.044439735 0.010291653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.31791442118 -1021.31793215225 -0.000017731069 -1021.31783946598 0.000092686270 -1021.31783805975 0.000001406234 -1021.31784017171 -0.000002111958 -1021.31784016751 0.000000004192 -1021.31784024212 -0.000000074604 -1021.31784024330 -0.000000001186 -1021.31784024343 -0.000000000128 -1021.31784024345 -0.000000000023 -1021.31784024347 -0.000000000011 -1021.31784024 11 1.016266886827e+03 -6.067887138677e+03 2.187492394420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -24.280360 -18.773000 -18.770364 -9.994945 -9.970091 -9.965574 -9.933499 -9.931859 -9.931628 -9.929579 -9.929240 -9.926826 -9.926060 -9.925023 -9.924529 -9.915124 -9.914655 -9.914269 -9.914155 -9.913326 -9.912763 -9.903228 -9.897549 -1.107932 -0.944086 -0.931447 -0.816238 -0.793005 -0.763585 -0.739984 -0.733067 -0.700252 -0.686049 -0.669608 -0.663089 -0.661183 -0.604794 -0.600187 -0.580367 -0.561827 -0.557034 -0.526119 -0.518531 -0.488054 -0.483926 -0.467276 -0.458994 -0.451444 -0.443297 -0.435642 -0.423755 -0.412184 -0.404583 -0.401234 -0.396124 -0.390678 -0.380812 -0.377600 -0.374274 -0.370262 -0.368189 -0.358521 -0.354834 -0.346566 -0.345196 -0.337273 -0.331757 -0.322584 -0.319063 -0.303357 -0.298301 -0.296137 -0.291557 -0.281672 -0.266908 -0.254530 -0.249203 -0.228389 -0.221570 -0.208865 -0.192173 -0.093699 -0.076956 -0.058454 -0.024818 -0.014900 0.026331 0.042781 0.046225 0.050169 0.073951 0.080141 0.086000 0.097995 0.102296 0.108943 0.111380 0.116311 0.119539 0.127535 0.130450 0.132660 0.139086 0.144077 0.149237 0.156422 0.158491 0.161835 0.173845 0.182422 0.185235 0.188153 0.196232 0.203107 0.211140 0.219335 0.222544 0.228524 0.233213 0.238731 0.244659 0.254835 0.264103 0.270254 0.271196 0.278350 0.287644 0.294957 0.298629 0.300217 0.305707 0.311241 0.314376 0.322361 0.327014 0.333332 0.339687 0.343098 0.349670 0.352526 0.355922 0.358251 0.361380 0.368655 0.369224 0.380945 0.385876 0.387105 0.390822 0.395074 0.399094 0.409008 0.416375 0.420487 0.420698 0.426753 0.432302 0.442844 0.445851 0.454325 0.461979 0.464463 0.481320 0.483622 0.496246 0.502406 0.516857 0.525481 0.528972 0.543309 0.548957 0.553836 0.568575 0.584417 0.589699 0.598772 0.604045 0.615496 0.617132 0.637028 0.643491 0.652619 0.662279 0.665834 0.686819 0.696217 0.701521 0.715594 0.751339 0.779718 0.786891 0.804194 0.824104 0.845216 0.857299 0.874579 0.884032 0.885702 0.913106 0.932048 0.936320 0.941978 0.952849 0.963416 0.971399 0.973951 0.987863 0.993079 1.003602 1.009033 1.016853 1.023955 1.036027 1.047252 1.066438 1.091533 1.100183 1.116564 1.120714 1.130394 1.150476 1.159164 1.175271 1.179376 1.204815 1.223093 1.249780 1.263648 1.267962 1.280939 1.290983 1.319505 1.364566 1.375376 1.383492 1.396532 1.453513 1.493988 1.687756 1.734127 1.930100 22.263047 22.421831 22.463780 22.515537 22.565431 22.566136 22.585905 22.609987 22.626919 22.637088 22.642996 22.655726 22.680354 22.700051 22.716987 22.751513 22.769980 22.784032 22.795004 22.855369 41.502923 41.518597 52.981560 37.167788 29.118215 29.118182 15.956175 15.957514 15.957739 15.953597 15.954310 15.954023 15.953777 15.954131 15.952745 15.953153 15.953221 15.952500 15.955079 15.955297 15.953217 15.954361 15.953902 15.953447 15.955086 15.955116 3.672011 2.435402 2.586525 1.484551 1.536917 1.581505 1.569035 1.579819 1.660347 1.695982 1.677852 1.404450 1.681492 1.542792 1.576537 1.626221 1.545392 1.450707 1.418486 1.787372 1.727877 1.656501 1.256147 1.446781 1.583884 1.667332 1.503378 1.324252 1.406275 1.350718 1.473370 1.165070 1.693238 1.157705 1.270162 1.599248 1.580843 1.618722 1.113009 1.512274 1.368569 1.202430 1.390815 2.706196 1.217117 1.490312 1.605883 1.488661 1.959103 1.485339 1.850370 1.322229 1.921982 1.543042 1.458943 2.135519 1.468898 1.405279 1.580330 1.479035 1.543583 1.538612 1.532922 1.639439 2.391728 1.887092 1.455856 1.471015 1.336895 1.303874 1.254426 1.179891 1.352964 1.925039 1.396345 1.229569 1.262969 1.344836 1.232995 1.118698 1.374893 1.240219 1.250414 1.398795 1.586224 1.394160 1.476727 1.584320 1.670398 2.141248 1.464438 1.444103 1.288384 1.503093 1.541819 1.568598 1.388459 1.299938 1.406824 1.615704 1.478804 1.805066 1.497674 1.538018 1.677883 1.685391 1.596357 1.464658 1.631348 1.649825 1.518222 1.831609 1.991182 1.498814 1.748245 2.011684 1.958362 1.750316 1.760952 1.993057 1.817711 1.897109 1.627518 1.942857 1.857530 1.792528 2.096922 1.849538 1.811583 1.802020 2.150449 1.967282 2.285598 1.786468 1.898927 2.038028 2.159205 2.172547 1.844066 2.204014 2.031513 2.041145 1.896328 1.973377 2.355742 1.781220 2.094939 2.386263 1.794593 2.206260 2.090238 2.305699 2.561328 1.779507 2.073205 2.720522 2.703358 2.612428 2.625793 3.063753 2.470759 2.394400 2.507272 2.677259 2.255240 2.404983 2.117611 2.378811 2.533067 2.433112 2.407223 2.683535 2.917154 2.873620 2.961378 2.852899 2.858648 2.788135 2.974444 2.916943 2.775958 2.846650 2.909742 2.919572 2.893649 2.834939 2.931140 2.852686 2.828749 2.788609 3.003172 3.051123 2.739611 2.794461 2.751462 2.756312 2.752249 2.801196 2.851251 3.001672 2.769041 2.808101 3.117458 2.794392 2.968990 2.955831 3.116005 3.023081 3.278859 2.881761 2.811135 2.917937 2.816212 2.847003 2.895959 5.044454 4.994219 6.371612 57.412434 57.404326 57.406634 57.406957 57.403795 57.404920 57.411445 57.411636 57.396491 57.400114 57.392989 57.404642 57.401514 57.408395 57.392508 57.399751 57.397723 57.378714 57.402639 57.392158 105.847330 105.847349 135.435487 1.016266886827D+03 PT6200.200S 2017-10-23T20:14:41.000+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 -0.151656 -0.415759 -0.409481 0.107108 -0.284699 0.244166 0.060072 0.126737 0.068695 0.283038 -0.296243 0.148512 -0.588573 0.294555 -0.427834 0.408233 -0.851099 -0.869786 -0.529568 -0.316604 -0.455101 -0.278723 -0.251833 0.266235 0.282357 0.267647 0.223334 0.230348 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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 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 1.13099 0.86132 1.02660 0.91839 1.25339 1.27528 1.38524 0.41496 0.42314 0.49697 1.13239 0.85940 0.94903 0.91678 1.28576 1.18060 0.95741 0.49682 0.40627 0.24154 1.13241 0.85938 0.95155 0.91465 1.14643 1.31347 0.96033 0.37192 0.52018 0.25245 1.17432 0.81370 0.74267 0.46607 0.89558 0.91019 0.79807 -0.02960 -0.13300 0.25368 1.17443 0.81389 0.73423 0.65881 0.88620 0.94264 0.72648 0.08550 0.23526 0.06444 1.17433 0.81377 0.74585 0.47756 0.91078 0.90275 0.79326 -0.12096 -0.18722 0.22699 1.17439 0.81373 0.75013 0.46607 0.91519 0.90505 0.75410 0.02115 -0.04088 0.20796 1.17434 0.81369 0.74441 0.52685 0.90590 0.91188 0.77794 -0.08594 -0.12462 0.22943 1.17437 0.81376 0.74608 0.46193 0.90996 0.89282 0.77020 0.03783 -0.06111 0.21115 1.17434 0.81375 0.74838 0.49610 0.91619 0.90877 0.78129 -0.05979 -0.26653 0.20369 1.17441 0.81394 0.73716 0.64727 0.96153 0.88118 0.72560 0.21865 0.06176 0.06628 1.17434 0.81374 0.74734 0.49751 0.90463 0.90408 0.79014 -0.10598 -0.03044 0.16360 1.17430 0.81399 0.74445 0.56697 0.91013 0.94149 0.79235 0.10028 0.21427 0.27536 1.17453 0.81386 0.77343 0.34760 0.83318 0.80527 0.83529 -0.00502 -0.04234 0.19265 1.17435 0.81394 0.74916 0.57078 0.92513 0.93238 0.76556 0.07296 0.17498 0.24377 1.17435 0.81380 0.75446 0.45405 0.92244 0.90825 0.77689 -0.20815 -0.18713 0.17589 1.17415 0.81427 0.71921 0.74638 0.94588 0.87050 0.92616 0.27277 0.16412 0.22559 1.17418 0.81423 0.71922 0.76356 0.94852 0.86964 0.91657 0.28777 0.15860 0.23016 1.17437 0.81394 0.74954 0.58085 0.94103 0.90901 0.76778 0.22769 0.10888 0.24089 1.17437 0.81395 0.75267 0.55102 0.93586 0.89966 0.78238 0.06655 0.15347 0.22764 1.17438 0.81398 0.75151 0.56967 0.91754 0.92133 0.77537 0.10451 0.17716 0.24257 1.17440 0.81411 0.75314 0.53695 0.91886 0.90965 0.77943 -0.00171 0.15251 0.22896 1.17440 0.81412 0.75370 0.54357 0.93882 0.89861 0.77036 0.13845 0.01014 0.21020 0.51566 0.21272 0.50882 0.20238 0.51123 0.21182 0.51855 0.22786 0.51008 0.25245 0.50681 0.25520 0.51227 0.20419 0.51038 0.21393 0.51205 0.23940 0.50834 0.26632 0.51571 0.24586 0.52098 0.21809 0.48581 0.16763 0.51625 0.24029 0.48654 0.16859 0.51615 0.25409 0.51584 0.25167 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 -0.186281 -0.426005 -0.422765 0.108319 -0.321880 0.262889 0.033113 0.126106 0.043007 0.283807 -0.287777 0.141025 -0.533583 0.271562 -0.423009 0.415134 -0.859031 -0.882438 -0.513958 -0.357569 -0.448012 -0.266305 -0.252390 0.271617 0.288801 0.276946 0.253592 0.237469 0.237991 0.283543 0.275693 0.248555 0.225335 0.238427 0.260936 0.346555 0.243465 0.344866 0.229756 0.232496 0.00000 -1.88239386e+00 1.56339755e-01 -1.20909701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7846 0.3974 -0.0307 4.8011 -147.7471 -123.6573 -136.8492 -0.7464 -2.2803 -5.6425 -11.6626 12.4273 -0.7647 -0.7464 -2.2803 -5.6425 -215.8816 5.7000 2.2741 -42.1880 -5.3122 -14.6017 6.2437 16.3389 7.6237 6.6453 -7915.9584 -2144.0090 -419.1536 -30.3292 -129.5145 51.3727 -7.7690 9.8303 49.0408 -1710.0996 -1520.7498 -471.5298 -62.1201 47.3466 64.1113 0 -1021.3178402 4.47E-9 1.336E-5 -8.6708605,9.2393603,-0.5684998,-0.5549555,-1.6953565,-4.195039 C01 [X(C20H17F1O2)] -1.8823939 0.1563398 -0.012091 @ 0.000014553 0.000006094 -0.000000395 0.000043598 0.000027492 -0.000037855 -0.000014826 -0.000009872 0.000009349 0.000022702 -0.000000712 0.000004486 -0.000015007 -0.000010161 0.000048715 -0.000023230 0.000000042 -0.000015299 -0.000010271 -0.000000558 -0.000045976 -0.000004323 -0.000011280 0.000014721 0.000021487 -0.000003579 -0.000007889 0.000011462 0.000004447 0.000001814 0.000016713 -0.000021702 0.000000719 -0.000009930 -0.000008124 0.000000930 0.000013676 0.000032209 0.000011486 -0.000012277 -0.000003948 -0.000003493 -0.000017405 -0.000006928 0.000006389 -0.000007738 0.000006740 -0.000001578 0.000001844 -0.000012125 0.000008899 -0.000014105 -0.000003268 0.000007828 0.000007806 -0.000007908 -0.000003993 0.000014249 0.000006269 -0.000000899 0.000002658 -0.000008836 0.000000552 -0.000001922 0.000010386 -0.000000312 0.000001436 0.000004806 -0.000005209 -0.000009845 0.000013648 0.000004935 -0.000005491 0.000013007 0.000004653 -0.000020236 -0.000000002 0.000013907 0.000008249 -0.000007185 0.000003847 0.000015471 0.000006810 -0.000019168 -0.000013447 -0.000005842 0.000011662 -0.000022880 -0.000006130 -0.000018640 -0.000005688 0.000000349 -0.000006963 0.000017427 -0.000003207 0.000005169 0.000000357 0.000004762 0.000005679 -0.000002892 -0.000001334 -0.000004332 0.000022389 0.000008754 0.000005949 -0.000023439 -0.000018298 -0.000002954 -0.000002177 0.000001838 -0.000004306 0.000004639 -0.000003511 0.000005454 -0.000001584 0.000003181 0.000002867 -0.000002002 0.000003676 -0.000000749 291.21120319999983 AuxInfo=1/0/N:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000190084 EM64L-G09RevD.01 23-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:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10432.inp" -scrdir="/scratch/" chk=000190084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190084 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| 0.000056 0.000024 0.012020 0.002554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.380600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.8099809634 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:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.176134 0.000000 3.209113 3.740148 0.000000 4.281494 2.481252 3.278921 0.000000 3.741054 1.485040 2.503193 1.526310 0.000000 3.764614 3.384804 3.647303 1.442278 2.555568 0.000000 5.684690 3.278465 4.302175 1.405754 2.553152 2.468464 0.000000 6.203345 5.069301 5.700058 2.876524 4.399645 2.470226 2.518966 0.000000 4.908301 4.616204 4.891315 2.497909 3.875957 1.422117 2.889748 1.443453 0.000000 6.506121 4.537503 5.397140 2.455037 3.868777 2.831390 1.442584 1.449621 2.484220 0.000000 2.468069 2.488796 1.483133 2.590277 1.552037 2.949945 3.847918 5.240474 4.353277 5.007080 0.000000 7.478691 6.443623 7.128448 4.344214 5.863794 3.847290 3.836926 1.475887 2.576479 2.504502 6.696836 0.000000 2.400407 3.578972 3.349750 2.506800 2.879911 1.476255 3.800695 3.826372 2.512742 4.307310 2.518154 5.078751 0.000000 1.409279 3.187073 2.467727 2.879070 2.499929 2.469231 4.279294 4.937467 3.746474 5.126139 1.497890 6.287614 1.358847 0.000000 7.920188 5.653284 6.531311 3.771447 5.048569 4.271467 2.496320 2.499759 3.796708 1.447081 6.275557 2.858540 5.746611 6.528214 0.000000 8.718279 7.251971 7.983907 5.179701 6.672991 4.990191 4.318778 2.523003 3.858573 2.877794 7.662156 1.446135 6.333240 7.454725 2.449414 0.000000 6.605436 3.459273 4.763201 2.551283 2.980590 3.875222 1.522527 3.903099 4.411943 2.564852 4.423671 5.054103 5.057226 5.242776 2.918592 5.210320 0.000000 5.060676 5.814587 5.630356 3.865060 5.074291 2.526283 4.398633 2.605934 1.526235 3.892225 5.183373 3.110875 2.892379 4.216361 5.061364 4.498989 5.920132 0.000000 8.878388 6.894092 7.680754 4.921864 6.300664 5.132930 3.770488 2.885817 4.312591 2.470282 7.445994 2.495574 6.584018 7.524859 1.379478 1.441343 4.294547 5.292181 0.000000 7.788979 7.255864 7.959276 5.296128 6.771783 4.489379 5.044504 2.567654 3.106299 3.829151 7.438053 1.433053 5.445610 6.764709 4.272339 2.448690 6.347828 2.996655 3.769575 0.000000 9.963682 8.623003 9.358604 6.584586 8.085178 6.294128 5.743142 3.836506 5.057110 4.304084 9.044520 2.495989 7.565983 8.750552 3.742098 1.428930 6.582142 5.414084 2.483471 2.815095 0.000000 9.149423 8.598279 9.322561 6.654887 8.143421 5.889556 6.282748 3.851050 4.499046 4.968790 8.836792 2.480418 6.828055 8.156191 5.101992 2.826146 7.486896 4.251858 4.261064 1.403043 2.430529 0.000000 10.163274 9.229542 9.959461 7.222718 8.738282 6.679247 6.591206 4.361346 5.324213 5.174011 9.570169 2.886154 7.786946 9.065342 4.901098 2.462313 7.602882 5.323570 3.768246 2.454089 1.398883 1.422194 0.000000 4.557832 2.048452 2.539284 2.183551 1.100300 3.427203 2.726835 4.950028 4.642981 4.145957 2.126628 6.394975 3.874259 3.397116 5.101708 7.017040 2.621039 5.909874 6.432350 7.447227 8.445535 8.781776 9.236961 0.000000 2.608684 2.552281 2.051524 3.494605 2.164581 3.942768 4.685967 6.236166 5.361965 5.935370 1.101820 7.693059 3.374500 2.160864 7.166625 8.648735 5.035334 6.171325 8.385269 8.415076 10.038095 9.816824 10.567240 2.522504 0.000000 2.611147 4.502405 4.267230 3.488237 3.951798 2.232593 4.685200 4.186223 2.761938 4.957791 3.497992 5.222688 1.092878 2.116406 6.382921 6.586726 6.027600 2.564442 7.054270 5.298788 7.694633 6.618240 7.718771 4.963598 4.247331 0.000000 8.347941 5.703791 6.631789 4.094685 5.137966 4.888435 2.701471 3.482703 4.661280 2.194027 6.453857 3.951137 6.334903 6.938975 1.092876 3.437077 2.511044 6.006712 2.138431 5.361521 4.614123 6.158199 5.858561 4.967396 7.259897 7.087379 0.000000 7.498234 4.085289 5.846661 3.369912 3.900350 4.579646 2.179591 4.142913 4.904207 2.757787 5.405956 5.062523 5.839556 6.137511 2.697831 5.004684 1.103420 6.421971 3.975238 6.361194 6.283746 7.378960 7.363770 3.617574 5.973234 6.740296 2.124929 0.000000 7.073715 4.267819 4.789039 3.178742 3.534453 4.448775 2.189826 4.394728 4.940574 3.033359 4.789725 5.486379 5.608747 5.724136 3.115222 5.491429 1.107595 6.384061 4.437064 6.851022 6.831755 7.940693 7.943054 2.932355 5.422253 6.600833 2.501314 1.782054 0.000000 6.268153 2.736692 4.466784 2.685402 2.529249 4.114894 2.181141 4.666205 4.928891 3.461511 3.994612 5.911782 5.060155 4.994293 3.979559 6.197488 1.099349 6.416442 5.349712 7.121518 7.577357 8.320537 8.536942 2.014043 4.395748 6.083898 3.578113 1.765197 1.786912 0.000000 6.074949 6.737685 6.391394 4.607818 5.924983 3.404455 4.888617 2.744434 2.181034 4.107141 6.100678 2.779462 3.931462 5.221977 5.038456 4.047530 6.379378 1.100475 5.003921 2.499338 4.772769 3.569982 4.586837 6.664585 7.130015 3.627046 6.044513 6.807934 6.738642 7.016070 0.000000 4.425725 5.905103 5.104296 4.035224 5.028194 2.657938 4.793774 3.421271 2.169215 4.528996 4.815645 4.092748 2.568545 3.747702 5.754646 5.417800 6.279004 1.103063 6.099470 4.051537 6.361033 5.251327 6.298318 5.852658 5.791257 2.138112 6.617035 6.930217 6.651583 6.683758 1.770770 0.000000 5.185432 6.053121 6.292681 4.438077 5.551573 3.072499 5.042297 3.233493 2.214800 4.557122 5.641724 3.551770 3.180623 4.513543 5.730941 4.990541 6.551659 1.108165 5.906683 3.072581 5.778210 4.236547 5.483899 6.490689 6.529836 2.574431 6.700765 6.972291 7.144679 6.967281 1.783036 1.778316 0.000000 9.921980 7.775881 8.555693 5.889491 7.201877 6.195166 4.650946 3.980404 5.402218 3.466325 8.390297 3.481073 7.653287 8.554915 2.155799 2.190401 4.914256 6.346965 1.096187 4.633490 2.694661 4.876818 4.088293 7.224623 9.308119 8.143336 2.473571 4.458300 4.919306 5.981234 5.985622 7.141927 6.963209 0.000000 7.115276 6.980657 7.691725 5.174716 6.559656 4.156037 5.207706 2.816337 2.839015 4.204903 7.070425 2.191415 4.868136 6.218941 4.937057 3.444581 6.611628 2.394302 4.661305 1.090024 3.901919 2.142551 3.425932 7.358219 8.008014 4.550553 6.012141 6.727867 7.197854 7.259643 2.122028 3.450740 2.151833 5.599672 0.000000 4.000046 0.992097 4.239488 2.552684 2.031580 3.095493 3.436143 4.769711 4.222673 4.477346 2.851029 6.068378 3.208502 3.063597 5.681614 6.991755 3.920668 5.321609 6.811808 6.724882 8.308509 8.057604 8.789006 2.867140 3.016716 3.980368 5.894569 4.428732 4.835571 3.384629 6.288687 5.490263 5.404215 7.750763 6.353763 0.000000 10.882518 9.311770 10.056856 7.306641 8.773221 7.165228 6.322690 4.698306 5.998719 4.914339 9.806471 3.478033 8.493766 9.627122 4.058004 2.177097 6.962880 6.444396 2.685990 3.911113 1.096516 3.431409 2.170421 9.026859 10.789664 8.690788 4.738931 6.560583 7.112209 7.996381 5.794915 7.359342 6.855068 2.430425 4.997188 9.067231 0.000000 3.477082 4.181373 0.992850 3.070333 2.782324 3.237249 4.009305 5.102818 4.304814 4.907601 2.031802 6.473488 3.101917 2.590698 6.027365 7.321238 4.668767 4.966576 7.082718 7.297784 8.660825 8.629213 9.243513 2.902716 2.879970 3.968089 6.218102 5.748238 4.623564 4.604806 5.628085 4.412500 5.739609 7.961921 7.075316 4.567930 9.362923 0.000000 9.535909 9.282579 10.012391 7.432020 8.881974 6.535728 7.191388 4.729622 5.157049 5.938411 9.476955 3.464649 7.306930 8.660149 6.165981 3.920671 8.448191 4.647767 5.353123 2.164020 3.423301 1.095562 2.185333 9.595566 10.434387 6.944315 7.228114 8.359738 8.944998 9.231781 3.971396 5.596431 4.420111 5.951502 2.454068 8.664707 4.338801 9.326267 0.000000 11.204243 10.304853 11.037958 8.317224 9.832055 7.762539 7.664708 5.456303 6.395953 6.240523 10.660898 3.981159 8.840745 10.132324 5.869984 3.457512 8.631004 6.300280 4.651727 3.444912 2.172232 2.189716 1.095166 10.323515 11.658810 8.724343 6.772717 8.340569 8.946592 9.577907 5.508653 7.252598 6.401563 4.784397 4.323580 9.849873 2.511977 10.306846 2.521302 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:17,18,23,22,21,20,19,15,13,7,9,16,10,12,6,14,8,4,11,5,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40FOOC3CC3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;;s6s8;s7s8;s3s5;s8;s6;s1s11s13;s10;s12;s7;s9;s15s16;s12;s16;s20;s21s22;s5;s11;s13;s15;s17;s17;s17;s18;s18;s18;s19;s20;s2;s21;s3;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5420771 0.1568860 0.1298280 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= 13008 LenP2D= 41804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.21D-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= 254 255 255 255 256 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1020.98526017597 -1021.05208150511 -0.066821329142 -1021.26393286922 -0.211851364106 -1021.29405418059 -0.030121311365 -1021.31357461012 -0.019520429531 -1021.31769985041 -0.004125240298 -1021.31784440414 -0.000144553725 -1021.31787591659 -0.000031512454 -1021.31788097257 -0.000005055976 -1021.31784244329 0.000038529283 -1021.31784221221 0.000000231073 -1021.31784281540 -0.000000603186 -1021.31784294706 -0.000000131663 -1021.31784297022 -0.000000023161 -1021.31784297140 -0.000000001180 -1021.31784297154 -0.000000000136 -1021.31784297157 -0.000000000035 -1021.31784297155 0.000000000020 -1021.31784297 18 1.016266940231e+03 -6.067887230123e+03 2.187492465957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134253. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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= 1.49D+03 3.07D+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= 2.69D+02 2.25D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.58D+00 8.56D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.60D-04 1.61D-03. 89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.76D-08 3.68D-05. 12 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.27D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 6.06D-15 6.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.920 7.651 237.820 3.706 -12.925 118.144 845.493 6.864 505.799 15.947 -43.077 206.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4559.600S 2017-10-23T20:33:53.000+02:00 -24.28036 -18.77300 -18.77036 -9.99494 -9.97009 -9.96557 -9.93349 -9.93186 -9.93163 -9.92958 -9.92924 -9.92683 -9.92606 -9.92502 -9.92453 -9.91512 -9.91465 -9.91427 -9.91415 -9.91332 -9.91276 -9.90323 -9.89755 -1.10793 -0.94409 -0.93145 -0.81624 -0.79300 -0.76359 -0.73998 -0.73307 -0.70025 -0.68605 -0.66961 -0.66309 -0.66118 -0.60479 -0.60019 -0.58037 -0.56183 -0.55703 -0.52612 -0.51853 -0.48805 -0.48393 -0.46728 -0.45899 -0.45144 -0.44330 -0.43564 -0.42375 -0.41218 -0.40458 -0.40123 -0.39612 -0.39068 -0.38081 -0.37760 -0.37427 -0.37026 -0.36819 -0.35852 -0.35483 -0.34657 -0.34519 -0.33727 -0.33176 -0.32258 -0.31906 -0.30336 -0.29830 -0.29614 -0.29156 -0.28167 -0.26691 -0.25453 -0.24920 -0.22839 -0.22157 -0.20887 -0.19217 -0.09370 -0.07696 -0.05845 -0.02482 -0.01490 0.02633 0.04279 0.04623 0.05017 0.07396 0.08014 0.08600 0.09800 0.10229 0.10895 0.11138 0.11631 0.11954 0.12753 0.13045 0.13266 0.13908 0.14408 0.14924 0.15642 0.15849 0.16183 0.17384 0.18242 0.18523 0.18815 0.19623 0.20310 0.21115 0.21935 0.22256 0.22853 0.23322 0.23873 0.24467 0.25483 0.26411 0.27026 0.27120 0.27835 0.28764 0.29496 0.29865 0.30022 0.30573 0.31124 0.31437 0.32236 0.32701 0.33334 0.33972 0.34310 0.34967 0.35253 0.35592 0.35825 0.36139 0.36865 0.36923 0.38095 0.38587 0.38712 0.39085 0.39506 0.39907 0.40903 0.41638 0.42048 0.42070 0.42675 0.43230 0.44285 0.44585 0.45432 0.46197 0.46446 0.48132 0.48361 0.49625 0.50241 0.51686 0.52549 0.52895 0.54330 0.54895 0.55383 0.56857 0.58442 0.58970 0.59877 0.60404 0.61550 0.61714 0.63703 0.64349 0.65263 0.66228 0.66583 0.68682 0.69621 0.70152 0.71559 0.75135 0.77971 0.78688 0.80419 0.82411 0.84520 0.85729 0.87458 0.88403 0.88570 0.91311 0.93205 0.93632 0.94199 0.95285 0.96343 0.97140 0.97395 0.98785 0.99308 1.00362 1.00903 1.01686 1.02396 1.03604 1.04726 1.06644 1.09153 1.10018 1.11656 1.12073 1.13039 1.15048 1.15916 1.17529 1.17938 1.20480 1.22311 1.24978 1.26365 1.26795 1.28093 1.29098 1.31950 1.36457 1.37536 1.38349 1.39653 1.45351 1.49399 1.68776 1.73413 1.93011 22.26305 22.42183 22.46378 22.51554 22.56543 22.56614 22.58591 22.60999 22.62692 22.63709 22.64300 22.65573 22.68036 22.70005 22.71699 22.75152 22.76998 22.78403 22.79500 22.85537 41.50293 41.51860 52.98156 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 -0.186289 -0.425987 -0.422781 0.108283 -0.322025 0.263012 0.032987 0.126162 0.042862 0.283869 -0.287633 0.141013 -0.533536 0.271504 -0.422970 0.415184 -0.859014 -0.882433 -0.513977 -0.357579 -0.448037 -0.266304 -0.252389 0.271640 0.288792 0.276946 0.253595 0.237474 0.238000 0.283544 0.275703 0.248545 0.225337 0.238432 0.260930 0.346553 0.243469 0.344861 0.229760 0.232499 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 -0.186289 -0.079434 -0.077921 0.108283 -0.050386 0.263012 0.032987 0.126162 0.042862 0.283869 0.001158 0.141013 -0.256589 0.271504 -0.169375 0.415184 -0.099997 -0.132848 -0.275545 -0.096648 -0.204568 -0.036544 -0.019890 0.00000 -1.88395750e+00 -1.36047357e-01 1.52220184e-02 4.01919726e+02 7.65149480e+00 2.37820422e+02 3.70641839e+00 -1.29250354e+01 1.18144391e+02 -0.0006 -0.0002 0.0006 4.7714 9.6587 12.0364 41.8313 44.7855 70.6723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7933 44.7681 70.6680 81.6207 105.1248 112.9251 129.4393 163.0042 181.6239 207.7086 222.5641 243.3457 248.5902 264.9581 280.3592 294.8730 307.1312 319.5027 346.1674 372.9901 376.3436 391.6567 403.3950 433.0551 449.8954 463.6735 475.3652 521.1139 532.6223 554.8494 569.4968 576.8076 590.9472 617.3744 632.3104 650.1876 675.3124 688.8079 721.1866 752.0073 762.8824 778.3460 806.0695 833.7899 839.3809 874.1896 885.1024 887.3857 913.2829 925.8877 944.8922 960.0246 978.8035 986.0661 992.2196 1024.3536 1034.7539 1038.8304 1041.1104 1045.9088 1066.9767 1098.3855 1121.0438 1135.5609 1163.5831 1179.9322 1192.4861 1201.5090 1219.9135 1238.1548 1245.9041 1264.6365 1284.3781 1297.0120 1328.4251 1341.8137 1357.0839 1372.1723 1380.2649 1386.8665 1398.0905 1400.2729 1403.2529 1414.0150 1422.6603 1444.2659 1463.5341 1484.1667 1493.4202 1505.0005 1513.7941 1517.1241 1560.7761 1580.5298 1612.2615 1624.5328 1662.0297 2971.9292 2982.0754 3059.8752 3065.8971 3083.2909 3088.2702 3102.1331 3115.2713 3123.1276 3129.5543 3136.6431 3160.0866 3169.1406 3172.0720 3200.5984 3539.0688 3548.3023 5.4543 5.2809 5.1140 2.4137 4.0252 1.4667 5.9324 4.6175 4.8980 4.2622 5.3710 3.7378 3.7414 2.8071 1.2970 1.9160 1.2039 3.3035 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