Gaussian 09 GINC-KIMIK2028 CBGUSER 000290058 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17722.inp" -scrdir="/scratch/" chk=000290058.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 000290058 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 16 16 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 1 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 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 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 3 7 7 14 4 6 7 8 9 18 6 8 10 19 20 21 11 22 23 10 24 25 26 27 12 13 15 28 16 29 30 31 32 17 33 17 34 35 1.4648 1.4691 1.4004 1.45 1.5379 1.5285 1.5123 1.5562 1.5545 1.096 1.5572 1.5589 1.5562 1.0945 1.1028 1.1003 1.4879 1.0956 1.0971 1.5544 1.1008 1.0995 1.0997 1.0988 1.4022 1.4016 1.3971 1.0908 1.3972 1.0928 1.0934 1.0953 1.0952 1.3993 1.0886 1.399 1.0887 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 1 1 4 4 6 3 3 3 8 8 9 6 6 6 8 8 10 3 3 3 5 5 20 1 1 2 2 3 4 4 4 5 5 22 4 4 4 10 10 24 5 5 5 9 9 26 7 7 12 11 11 15 11 11 16 2 2 2 30 30 31 12 12 17 13 13 17 15 15 16 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 4 6 6 7 7 8 9 18 9 18 18 8 10 19 10 19 19 5 20 21 20 21 21 2 11 3 11 11 5 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 15 28 28 16 29 29 30 31 32 31 32 32 17 33 33 17 34 34 16 35 35 114.4337 118.1138 117.7694 106.313 124.3719 123.9687 100.4758 106.0315 114.231 101.9251 117.0492 115.2659 101.5228 107.9685 113.9274 101.5729 116.0147 114.3641 101.7956 110.9709 112.4131 111.8838 112.8562 106.996 112.7796 117.0142 113.2512 116.1986 125.5392 94.0773 113.556 113.5878 113.8181 113.9566 107.6155 103.4472 111.5892 110.9283 112.3607 111.7351 106.8703 103.5178 111.0408 112.0712 111.4591 111.9778 106.8684 119.3832 120.3097 120.3033 119.6778 119.6526 120.6688 119.7284 119.3227 120.9487 110.0993 109.537 102.2953 111.5262 111.6237 111.3742 120.1035 119.892 120.0044 120.0707 119.8785 120.0508 120.1158 119.9325 119.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 14 14 14 7 7 7 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 4 4 6 6 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 1 1 2 2 3 3 4 4 4 24 24 24 25 25 25 7 7 13 13 7 7 12 12 11 11 28 28 11 11 29 29 12 12 33 33 13 13 34 34 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 3 11 30 31 32 8 9 18 8 9 18 8 9 18 5 20 21 5 20 21 5 20 21 2 11 2 11 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 12 13 12 13 12 13 5 26 27 5 26 27 5 26 27 15 28 15 28 16 29 16 29 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 72.4396 136.9393 -66.644 64.5824 -58.4042 -176.6424 -101.1922 153.0383 24.9905 33.7795 -71.99 159.9622 -171.3274 82.9032 -45.1447 136.7656 17.5684 -102.2135 1.6116 -117.5856 122.6326 -153.4094 87.3934 -32.3885 1.385 -152.437 151.9772 -1.8448 -54.0667 -172.279 64.3129 54.965 -63.2473 173.3446 -178.3334 63.4543 -59.9538 70.0112 -51.0054 -170.0491 -34.7051 -155.7217 85.2346 -162.5574 76.426 -42.6177 -36.5494 81.998 -157.2613 69.7916 -171.661 -50.9202 -162.0117 -43.4643 77.2764 56.1474 174.1444 -61.9296 -55.1446 62.8524 -173.2216 -179.791 -61.794 62.132 -70.8872 169.4022 49.9652 35.4189 -84.2917 156.2713 161.1661 41.4555 -77.9815 179.8264 0.5284 -42.8477 137.8543 110.297 -69.001 -0.4946 118.9293 -121.4101 119.9989 -120.5773 -0.9167 -119.8811 -0.4572 119.2034 -179.0877 1.234 0.2103 -179.468 179.148 -1.0303 -0.1435 179.6782 -0.106 179.9157 179.569 -0.4094 -0.0279 179.9226 -179.8466 0.1039 -0.0645 179.9925 179.9139 -0.0291 0.1318 -179.9252 -179.8185 0.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8951 LenP2D= 29783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.49D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00335 0.00628 0.00945 0.01434 0.01567 0.01591 0.01633 0.02075 0.02094 0.02098 0.02102 0.02108 0.02111 0.02116 0.02122 0.02263 0.02744 0.03262 0.03477 0.03582 0.03673 0.04187 0.04288 0.04561 0.05081 0.05280 0.05494 0.05525 0.05768 0.06163 0.06651 0.06767 0.06833 0.07002 0.07264 0.07719 0.09028 0.09860 0.10097 0.10319 0.10603 0.11844 0.13292 0.15849 0.15948 0.15984 0.16000 0.16000 0.16002 0.16011 0.16370 0.16831 0.17361 0.19469 0.20025 0.21447 0.21988 0.22004 0.22548 0.23316 0.23556 0.23905 0.24956 0.25243 0.25492 0.26509 0.26567 0.27381 0.28028 0.29256 0.30940 0.33377 0.33631 0.33670 0.33739 0.33760 0.33882 0.34047 0.34111 0.34157 0.34206 0.34231 0.34315 0.34368 0.34493 0.34707 0.34811 0.34956 0.34970 0.35427 0.40049 0.41688 0.41720 0.44038 0.45397 0.45805 0.46065 0.51152 RFO step: Lambda=-4.24047308D-08. 1 2 0.00082417 0.00000038 0.00000022 0.00000007 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 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 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 D112 2.89656 2.85875 2.69789 2.79215 2.89702 2.91475 2.83044 2.94386 2.95516 2.07469 2.94859 2.94716 2.94833 2.08240 2.08880 2.08677 2.85018 2.08759 2.08721 2.97649 2.08492 2.08747 2.08844 2.08821 2.68163 2.67601 2.66834 2.07065 2.66930 2.06910 2.09130 2.08842 2.07941 2.67407 2.07101 2.67302 2.07086 2.07093 1.97828 2.05773 2.05008 1.84882 2.15349 2.18840 1.75708 1.85950 1.97980 1.77402 2.06329 2.00013 1.76857 1.88957 1.98198 1.77414 2.03025 1.99466 1.78049 1.90879 1.97079 1.94151 1.97657 1.88460 2.01199 2.01743 2.00207 2.01225 2.15650 1.64890 1.96933 1.97614 1.97471 1.97846 1.90710 1.80453 1.94858 1.91681 1.97675 1.94071 1.87662 1.79793 1.93285 1.95014 1.94216 1.96471 1.87683 2.08520 2.11257 2.08535 2.09837 2.07902 2.10578 2.09788 2.06981 2.11542 1.94043 1.91818 1.84185 1.91714 1.91987 1.92531 2.09711 2.09150 2.09457 2.09865 2.09039 2.09414 2.08900 2.09671 2.09747 1.22334 2.41623 -1.19776 1.05391 -1.07249 3.13493 -1.74212 2.69664 0.47982 0.59535 -1.24907 2.81730 -2.97539 1.46338 -0.75344 2.35948 0.30232 -1.79651 0.01786 -2.03930 2.14505 -2.68350 1.54253 -0.55630 -0.01869 -2.64397 2.60992 -0.01535 -0.94959 -2.99916 1.10634 0.96244 -1.08714 3.01837 -3.11528 1.11833 -1.05935 1.23173 -0.89910 -2.97900 -0.60051 -2.73134 1.47195 -2.84681 1.30555 -0.77435 -0.62592 1.40767 -2.74914 1.23182 -3.01777 -0.89140 -2.81641 -0.78282 1.34356 0.97254 3.01770 -1.08149 -0.97476 1.07039 -3.02879 3.13045 -1.10758 1.07642 -1.22987 2.97522 0.88335 0.62400 -1.45409 2.73722 2.82559 0.74750 -1.34437 -3.05156 0.10181 -0.63273 2.52063 1.98984 -1.13998 -0.01435 2.05726 -2.11761 2.09751 -2.11406 -0.00575 -2.07018 0.00143 2.10974 -3.12633 0.02112 0.00367 -3.13206 3.12732 -0.02797 -0.00250 3.12540 -0.00136 3.14051 3.13428 -0.00703 -0.00099 3.13546 -3.12853 0.00792 -0.00215 -3.13999 3.13917 0.00133 0.00332 3.14117 -3.13312 0.00473 -0.00002 0.00003 0.00008 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00002 -0.00005 -0.00001 -0.00007 0.00006 0.00004 -0.00008 0.00003 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00004 -0.00004 0.00005 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00067 -0.00074 -0.00065 0.00026 0.00024 0.00025 -0.00029 -0.00028 -0.00018 -0.00032 -0.00031 -0.00021 -0.00038 -0.00037 -0.00027 0.00036 0.00045 0.00044 0.00037 0.00046 0.00045 0.00044 0.00053 0.00053 0.00017 0.00007 0.00009 -0.00001 0.00010 0.00013 0.00011 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00010 -0.00010 -0.00009 -0.00028 -0.00035 -0.00031 -0.00028 -0.00036 -0.00032 -0.00022 -0.00030 -0.00025 0.00010 0.00010 0.00005 0.00009 0.00009 0.00004 0.00003 0.00003 -0.00002 -0.00004 -0.00004 -0.00007 -0.00013 -0.00013 -0.00015 -0.00008 -0.00008 -0.00010 0.00039 0.00065 0.00033 0.00059 0.00041 0.00067 0.00010 0.00012 0.00013 0.00009 0.00011 0.00012 0.00017 0.00019 0.00019 -0.00002 0.00002 -0.00027 -0.00024 0.00007 -0.00020 0.00033 0.00006 0.00009 0.00006 0.00006 0.00003 -0.00021 -0.00017 0.00006 0.00011 0.00002 -0.00008 0.00006 -0.00004 0.00004 0.00014 -0.00001 0.00009 -0.00042 0.00013 0.00031 -0.00004 0.00011 0.00017 -0.00008 0.00000 -0.00010 0.00003 -0.00009 -0.00004 0.00002 0.00002 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00004 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00028 0.00023 0.00012 -0.00013 -0.00011 0.00000 0.00012 -0.00010 -0.00006 0.00004 0.00003 -0.00002 -0.00004 0.00008 -0.00007 0.00003 0.00003 -0.00002 0.00004 -0.00015 -0.00002 -0.00012 0.00012 0.00010 -0.00002 0.00003 0.00009 -0.00008 0.00011 -0.00001 -0.00006 0.00003 -0.00003 -0.00003 0.00008 -0.00002 0.00004 -0.00006 0.00003 -0.00006 0.00006 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00008 0.00004 0.00000 -0.00005 0.00003 -0.00005 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00004 0.00000 -0.00005 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00111 -0.00130 -0.00104 0.00074 0.00076 0.00074 -0.00056 -0.00062 -0.00048 -0.00031 -0.00037 -0.00023 -0.00084 -0.00089 -0.00076 0.00068 0.00086 0.00085 0.00038 0.00055 0.00054 0.00095 0.00112 0.00112 0.00054 0.00031 -0.00013 -0.00036 0.00008 0.00014 0.00005 0.00002 0.00008 -0.00001 0.00005 0.00011 0.00001 0.00008 0.00003 -0.00003 -0.00003 -0.00008 -0.00014 -0.00009 -0.00013 -0.00020 -0.00031 -0.00050 -0.00037 -0.00027 -0.00047 -0.00034 -0.00028 -0.00047 -0.00034 0.00011 0.00004 0.00010 0.00004 -0.00004 0.00002 0.00002 -0.00006 0.00000 -0.00003 0.00005 -0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00009 0.00001 0.00134 0.00155 0.00125 0.00146 0.00153 0.00174 0.00005 -0.00002 0.00006 0.00011 0.00004 0.00012 0.00016 0.00009 0.00017 0.00005 0.00002 -0.00015 -0.00018 -0.00004 -0.00028 0.00017 -0.00007 0.00007 0.00005 0.00010 0.00007 -0.00010 -0.00009 0.00014 0.00016 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00005 0.00000 0.00003 2.89614 2.85888 2.69819 2.79210 2.89713 2.91492 2.83037 2.94386 2.95506 2.07472 2.94850 2.94712 2.94834 2.08242 2.08883 2.08674 2.85014 2.08759 2.08721 2.97658 2.08491 2.08748 2.08844 2.08820 2.68164 2.67604 2.66833 2.07065 2.66927 2.06911 2.09134 2.08844 2.07943 2.67406 2.07101 2.67304 2.07086 2.07093 1.97800 2.05796 2.05020 1.84869 2.15338 2.18840 1.75720 1.85940 1.97975 1.77406 2.06332 2.00012 1.76853 1.88965 1.98192 1.77417 2.03028 1.99465 1.78053 1.90865 1.97076 1.94140 1.97670 1.88470 2.01197 2.01746 2.00217 2.01217 2.15661 1.64890 1.96927 1.97616 1.97467 1.97842 1.90718 1.80451 1.94862 1.91676 1.97678 1.94064 1.87668 1.79791 1.93283 1.95013 1.94211 1.96474 1.87691 2.08525 2.11257 2.08531 2.09840 2.07897 2.10579 2.09790 2.06984 2.11537 1.94045 1.91822 1.84185 1.91709 1.91986 1.92530 2.09713 2.09147 2.09459 2.09867 2.09036 2.09414 2.08896 2.09673 2.09749 1.22223 2.41493 -1.19880 1.05465 -1.07173 3.13567 -1.74268 2.69602 0.47935 0.59504 -1.24944 2.81707 -2.97622 1.46248 -0.75419 2.36016 0.30318 -1.79566 0.01823 -2.03875 2.14560 -2.68255 1.54365 -0.55519 -0.01815 -2.64366 2.60980 -0.01571 -0.94951 -2.99902 1.10639 0.96246 -1.08706 3.01835 -3.11523 1.11844 -1.05934 1.23181 -0.89907 -2.97903 -0.60054 -2.73141 1.47181 -2.84690 1.30542 -0.77455 -0.62623 1.40717 -2.74951 1.23155 -3.01824 -0.89173 -2.81669 -0.78329 1.34321 0.97266 3.01773 -1.08139 -0.97473 1.07035 -3.02878 3.13047 -1.10764 1.07642 -1.22991 2.97528 0.88332 0.62396 -1.45405 2.73718 2.82560 0.74759 -1.34436 -3.05021 0.10336 -0.63149 2.52209 1.99136 -1.13825 -0.01430 2.05725 -2.11755 2.09762 -2.11402 -0.00563 -2.07003 0.00152 2.10991 -3.12628 0.02114 0.00352 -3.13224 3.12728 -0.02824 -0.00233 3.12533 -0.00128 3.14056 3.13438 -0.00696 -0.00110 3.13537 -3.12838 0.00808 -0.00215 -3.14002 3.13919 0.00132 0.00334 3.14121 -3.13311 0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000009 0.003913 0.000824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.942345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 3 7 7 14 4 6 7 8 9 18 6 8 10 19 20 21 11 22 23 10 24 25 26 27 12 13 15 28 16 29 30 31 32 17 33 17 34 35 1.5328 1.5128 1.4277 1.4775 1.533 1.5424 1.4978 1.5578 1.5638 1.0979 1.5603 1.5596 1.5602 1.102 1.1053 1.1043 1.5082 1.1047 1.1045 1.5751 1.1033 1.1046 1.1052 1.105 1.4191 1.4161 1.412 1.0957 1.4125 1.0949 1.1067 1.1051 1.1004 1.4151 1.0959 1.4145 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 1 1 4 4 6 3 3 3 8 8 9 6 6 6 8 8 10 3 3 3 5 5 20 1 1 2 2 3 4 4 4 5 5 22 4 4 4 10 10 24 5 5 5 9 9 26 7 7 12 11 11 15 11 11 16 2 2 2 30 30 31 12 12 17 13 13 17 15 15 16 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 14 4 6 6 7 7 8 9 18 9 18 18 8 10 19 10 19 19 5 20 21 20 21 21 2 11 3 11 11 5 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 13 13 15 28 28 16 29 29 30 31 32 31 32 32 17 33 33 17 34 34 16 35 35 113.3471 117.8993 117.4609 105.9298 123.3858 125.3862 100.6735 106.5415 113.4344 101.6438 118.2181 114.5992 101.3314 108.2644 113.5593 101.6509 116.325 114.2857 102.0144 109.3659 112.9177 111.2404 113.2493 107.9798 115.2786 115.59 114.7104 115.2935 123.5581 94.4753 112.8342 113.2243 113.1424 113.3572 109.2687 103.3917 111.6453 109.8253 113.2597 111.1942 107.5222 103.0139 110.7444 111.7348 111.2777 112.5699 107.5346 119.4734 121.0413 119.4819 120.228 119.1191 120.6521 120.1995 118.5912 121.2045 111.1784 109.9034 105.5301 109.8441 110.0005 110.3119 120.1557 119.8344 120.0099 120.2436 119.7705 119.9853 119.6908 120.1325 120.1764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 14 14 14 7 7 7 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 4 4 6 6 3 3 3 9 9 9 18 18 18 3 3 3 8 8 8 18 18 18 8 8 8 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 6 8 8 8 19 19 19 1 1 2 2 3 3 4 4 4 24 24 24 25 25 25 7 7 13 13 7 7 12 12 11 11 28 28 11 11 29 29 12 12 33 33 13 13 34 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 14 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 3 11 30 31 32 8 9 18 8 9 18 8 9 18 5 20 21 5 20 21 5 20 21 2 11 2 11 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 10 24 25 3 20 21 3 20 21 3 20 21 4 22 23 4 22 23 4 22 23 9 26 27 9 26 27 9 26 27 12 13 12 13 12 13 5 26 27 5 26 27 5 26 27 15 28 15 28 16 29 16 29 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 70.0921 138.4397 -68.6266 60.3847 -61.449 179.6181 -99.8164 154.5061 27.4919 34.111 -71.5666 161.4192 -170.477 83.8454 -43.1688 135.1881 17.3216 -102.9324 1.023 -116.8434 122.9025 -153.7533 88.3802 -31.8738 -1.071 -151.4881 149.5375 -0.8795 -54.4074 -171.8394 63.3886 55.1437 -62.2883 172.9397 -178.4923 64.0757 -60.6963 70.5727 -51.5147 -170.6842 -34.4066 -156.4941 84.3365 -163.1102 74.8023 -44.3672 -35.8628 80.6537 -157.514 70.578 -172.9056 -51.0733 -161.3685 -44.852 76.9803 55.7226 172.9013 -61.9647 -55.8499 61.3289 -173.5371 179.3616 -63.4597 61.6743 -70.4666 170.4676 50.612 35.7525 -83.3133 156.8311 161.8946 42.8289 -77.0268 -174.8413 5.8331 -36.2529 144.4216 114.0093 -65.3162 -0.8219 117.8724 -121.3301 120.1787 -121.1269 -0.3295 -118.6126 0.0817 120.8792 -179.1258 1.2101 0.2104 -179.4537 179.1823 -1.6023 -0.1431 179.0722 -0.0777 179.9381 179.5812 -0.403 -0.0569 179.6485 -179.2514 0.454 -0.123 -179.9082 179.8613 0.076 0.1904 179.9755 -179.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.390031 0.000000 1.464795 2.433181 0.000000 2.575621 2.933620 1.537900 0.000000 3.644117 4.637920 2.394651 2.279685 0.000000 2.562841 3.829304 1.528479 2.453957 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0.87253 0.86056 0.24663 0.12839 0.09927 1.17431 0.81383 0.75360 0.41239 0.87145 0.81849 0.93567 -0.05335 0.12996 -0.22971 1.17435 0.81397 0.75088 0.54131 0.89007 0.80367 0.93632 0.10881 0.18372 0.18177 1.17436 0.81399 0.75225 0.55639 0.88790 0.79419 0.94642 0.07851 0.18995 0.20839 1.17432 0.81425 0.75007 0.67747 0.88320 0.79669 0.97274 0.14115 0.11497 0.21053 1.17438 0.81412 0.75478 0.51981 0.88429 0.79910 0.93988 0.06902 0.18169 0.09766 1.17438 0.81410 0.75494 0.51402 0.88713 0.79877 0.93658 0.07627 0.19818 0.07492 1.17439 0.81413 0.75586 0.52462 0.89759 0.80315 0.91842 0.17056 0.21763 -0.03288 0.51661 0.22126 0.52189 0.24307 0.51181 0.24570 0.51455 0.26390 0.51840 0.25178 0.51721 0.24350 0.51636 0.24823 0.51827 0.25206 0.51874 0.25389 0.51855 0.27073 0.51593 0.22171 0.51239 0.21097 0.51755 0.25738 0.51516 0.24658 0.51656 0.25496 0.51946 0.24908 0.51926 0.24887 0.51922 0.24796 0.6489 0.7987 0.7843 1.2939 -91.6704 -97.9805 -99.3551 0.1368 0.6138 -2.3826 4.6649 -1.6452 -3.0197 0.1368 0.6138 -2.3826 17.0033 -28.0101 -1.4801 10.4594 17.7057 0.7369 16.2627 7.9030 0.4974 -0.0810 -3457.2060 -1062.5707 -677.2015 105.2684 -39.0741 -32.6753 18.3152 -27.0293 25.0909 -768.9671 -679.4319 -307.3780 8.1531 -10.3255 10.9669 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484196 0.000000 1.532795 2.463622 0.000000 2.626542 2.938350 1.533038 0.000000 3.708072 4.672625 2.411557 2.288717 0.000000 2.628497 3.873211 1.542419 2.455041 1.560325 0.000000 1.512783 1.427659 1.497805 2.668463 3.826358 2.701505 0.000000 3.366184 4.408363 2.379428 1.557826 1.559570 2.413117 3.831992 0.000000 3.874785 3.412170 2.482095 1.563805 2.453947 2.967942 3.356069 2.419848 0.000000 4.449677 4.562306 2.933117 2.463201 1.560186 2.528773 4.065998 2.418513 1.575091 0.000000 2.556238 2.480527 2.648732 4.015867 4.611869 3.224789 1.508249 5.005840 4.436504 4.832981 0.000000 3.863178 2.924507 3.680574 4.829145 5.417690 4.190457 2.528768 5.952555 4.838997 5.265678 1.419056 0.000000 2.898776 3.714739 3.341866 4.857400 5.057121 3.510899 2.546130 5.536694 5.474660 5.611282 1.416081 2.448867 0.000000 3.085298 1.477540 3.663336 4.199375 6.007198 5.081103 2.427605 5.607058 4.843968 6.022365 3.068287 3.450987 4.056038 0.000000 5.009428 4.305180 4.912322 6.151147 6.449588 5.152848 3.829445 7.157346 6.107540 6.331747 2.454602 1.412025 2.826884 4.625500 0.000000 4.310124 4.875716 4.664377 6.173682 6.150842 4.618244 3.840633 6.816294 6.622585 6.622434 2.452111 2.825028 1.412533 5.091675 2.446641 0.000000 5.192934 5.117842 5.317884 6.729779 6.773571 5.335827 4.345367 7.536542 6.897541 6.942579 2.837294 2.450241 2.451284 5.334146 1.415054 1.414502 0.000000 2.765533 2.766602 2.212300 1.097880 3.345817 3.431226 2.923500 2.291184 2.253926 3.458709 4.410927 5.215189 5.310045 3.788835 6.597230 6.672581 7.228475 0.000000 4.559686 5.740146 3.402245 3.341149 1.101958 2.241298 4.799950 2.273944 3.449949 2.250047 5.434450 6.248644 5.681652 7.048807 7.152179 6.663868 7.339935 4.355920 0.000000 2.659259 4.496640 2.175208 3.174344 2.214961 1.105344 3.196004 2.833422 3.973103 3.505309 3.577044 4.732718 3.440679 5.506201 5.563109 4.516859 5.475702 4.016811 2.524299 0.000000 3.268335 4.103261 2.219230 3.250227 2.239261 1.104269 2.912141 3.396619 3.353568 2.740733 2.950449 3.657796 3.219464 5.319693 4.432844 4.079618 4.616006 4.233831 2.743227 1.787385 0.000000 4.381326 5.164453 3.390834 2.232233 2.237600 3.427581 4.787719 1.104704 2.689240 2.684765 6.014306 6.869671 6.619623 6.367673 8.102477 7.892429 8.559450 2.718355 2.696879 3.872004 4.327541 0.000000 3.174011 4.757398 2.667590 2.236905 2.240097 2.686842 4.052531 1.104504 3.434115 3.433667 5.198501 6.328609 5.499142 5.764150 7.490766 6.805627 7.700847 2.705080 2.689645 2.669123 3.778335 1.801554 0.000000 3.966673 2.878753 2.670280 2.221612 3.235259 3.328826 3.043966 3.386931 1.103294 2.251815 3.947731 4.073664 5.156548 4.318384 5.339114 6.204576 6.285289 2.721305 4.245541 4.387499 3.437872 3.774573 4.312912 0.000000 4.719982 4.082489 3.448745 2.199422 3.206285 3.984308 4.284408 2.858370 1.104643 2.226928 5.449386 5.788148 6.530760 5.420753 7.078021 7.697152 7.939247 2.516238 4.079718 4.933253 4.427222 2.700763 3.889099 1.780832 0.000000 5.431841 5.522916 3.947677 3.210521 2.208395 3.498687 5.129091 2.858492 2.228375 1.105157 5.936397 6.324810 6.703668 6.978568 7.368886 7.697073 7.998087 4.089010 2.517480 4.366933 3.737863 2.696096 3.890203 2.997347 2.375501 0.000000 4.812875 4.739217 3.304392 3.247469 2.220846 2.713410 4.173222 3.389363 2.244564 1.105033 4.611008 4.819843 5.379791 6.200424 5.725363 6.204475 6.359718 4.249933 2.732889 3.724580 2.458454 3.773043 4.317620 2.434919 2.988957 1.782790 0.000000 4.207922 2.621235 3.819599 4.668173 5.505365 4.511200 2.717856 5.946296 4.441943 5.073598 2.174327 1.095741 3.437161 3.267006 2.184508 3.920697 3.447148 4.966049 6.420369 5.235770 4.049368 6.747649 6.465537 3.515695 5.267807 6.067245 4.648774 0.000000 2.474387 4.010144 3.215966 4.713604 4.859204 3.328992 2.738042 5.182908 5.592528 5.689294 2.165212 3.433166 1.094921 4.315352 3.921585 2.190133 3.450671 5.133084 5.408837 2.954516 3.326922 6.285814 4.940097 5.476190 6.623115 6.746807 5.630799 4.328788 0.000000 3.523932 2.142268 4.163226 4.971971 6.522326 5.407952 2.723053 6.331712 5.526986 6.553685 2.773581 2.941630 3.633110 1.106669 3.887473 4.432227 4.544095 4.725369 7.519435 5.774642 5.461017 7.175983 6.470147 4.895354 6.212961 7.570294 6.567711 2.934131 4.071483 0.000000 2.779637 2.125147 3.734826 4.253336 6.093161 5.167137 2.711118 5.502594 5.208818 6.350196 3.500711 4.209810 4.204964 1.105142 5.343387 5.338766 5.830662 3.724360 7.089748 5.406557 5.581012 6.274669 5.457106 4.894897 5.764252 7.289124 6.661593 4.208794 4.189356 1.810082 0.000000 4.034751 2.065087 4.437040 4.675659 6.657523 5.902165 3.329775 6.161542 5.142988 6.481333 4.017996 4.149670 5.101965 1.100378 5.303588 6.076303 6.167262 4.110621 7.736217 6.425207 6.144788 6.787216 6.410692 4.547962 5.532256 7.353353 6.687808 3.711004 5.408546 1.807916 1.810095 0.000000 5.987608 4.964837 5.782859 6.901881 7.217718 6.029749 4.703449 7.967641 6.664879 6.907211 3.446180 2.175914 3.922811 5.252634 1.095930 3.440743 2.180529 7.330668 7.922114 6.530788 5.248285 8.853773 8.391844 5.790203 7.566833 7.887326 6.209200 2.515900 5.017479 4.487405 6.086375 5.763201 0.000000 4.926444 5.826638 5.407036 6.938867 6.741450 5.206189 4.719696 7.419264 7.489987 7.378675 3.443022 3.920860 2.175616 5.967838 3.440579 1.095850 2.179701 7.451439 7.129008 4.892676 4.715235 8.512109 7.283114 7.162554 8.575698 8.429100 6.982658 5.016503 2.523977 5.306820 6.076821 6.986464 4.347668 0.000000 6.258362 6.184060 6.387870 7.801725 7.726777 6.305925 5.441242 8.565808 7.916170 7.881123 3.933183 3.443319 3.444433 6.333579 2.181811 2.181786 1.095889 8.320411 8.221491 6.397986 5.521741 9.586755 8.722527 7.284216 8.956796 8.909832 7.223197 4.354209 4.359286 5.473576 6.833747 7.127272 2.513322 2.513052 0.000000 0.8204005 0.3363281 0.2997917 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8948 LenP2D= 29717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.526141067867 -731.606681332115 -0.080540264248 -731.802444687829 -0.195763355714 -731.807758709068 -0.005314021239 -731.816690396070 -0.008931687002 -731.817486128487 -0.000795732417 -731.817511450140 -0.000025321653 -731.817517128118 -0.000005677978 -731.817530624439 -0.000013496321 -731.817530895737 -0.000000271298 -731.817530826873 0.000000068864 -731.817531011844 -0.000000184971 -731.817531014232 -0.000000002388 -731.817531014399 -0.000000000167 -731.817531014399 -0.000000000001 -731.817531014390 0.000000000010 -731.817531014 16 7.288129823991e+02 -4.197257798709e+03 1.490498833079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55288758e-01 3.14219410e-01 3.08586702e-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 8 8 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 1 0.008489528 -0.013532540 -0.037847594 -0.009757609 0.002399793 0.018003960 -0.005091696 0.006062692 0.012331315 0.000715198 -0.000641074 -0.000269429 -0.000530514 -0.000787906 -0.000941479 -0.002592429 0.006618618 0.000384795 -0.011627776 0.002909097 0.005288512 0.004171364 0.001679676 0.001699323 0.002092008 -0.005582433 0.003826767 -0.002466505 0.005855052 -0.000505588 -0.008702584 -0.001433025 -0.003753097 -0.002539695 -0.002386524 0.008026905 -0.003132911 -0.000674707 -0.009081483 -0.004311294 -0.003737626 0.005119253 0.003531016 0.001131429 0.009080355 0.004320608 0.002917737 -0.007971338 0.009904716 0.005803676 0.000561169 0.001989649 -0.001445483 0.000766014 -0.001484722 0.004322710 -0.001784323 -0.000713651 -0.001822645 -0.002069545 0.001191947 0.002174922 0.001914612 -0.005298113 -0.000007417 0.004089498 0.002967647 -0.000294929 -0.004923858 0.001684284 -0.001600103 0.000632429 -0.003278999 -0.001481696 0.000264273 -0.003675424 0.000984503 0.000075425 0.002954953 0.003239929 0.000718427 -0.001863449 -0.001255171 0.002351582 -0.001342277 -0.000699696 -0.000526555 0.009419130 -0.001967044 -0.000094805 0.001393802 -0.004270383 -0.005850585 0.004779598 -0.007406596 -0.000415124 0.002113284 0.000970571 0.004386489 0.002430943 0.001498171 -0.003883627 0.004259974 0.002458422 0.000397328 0.037847594 0.006012185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.825143039172 -731.825161647705 -0.000018608533 -731.825161239872 0.000000407833 -731.825161782041 -0.000000542168 -731.825161798835 -0.000000016795 -731.825161800276 -0.000000001441 -731.825161800280 -0.000000000004 -731.825161800335 -0.000000000055 -731.825161800 8 7.281169851338e+02 -4.176902855221e+03 1.480778073718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13271 0.85890 0.97359 0.96567 1.10499 1.21370 0.99359 0.32933 0.41413 0.31228 1.13237 0.85935 0.94202 0.92294 1.23202 1.00184 1.18630 0.38675 0.20672 0.39418 1.17451 0.81369 0.75685 0.52789 0.88401 0.85944 0.76416 -0.16293 -0.07282 0.04513 1.17435 0.81402 0.72600 0.61299 0.83682 0.92973 0.84763 0.02066 0.24830 0.02665 1.17439 0.81411 0.72477 0.57721 0.84506 0.88950 0.86009 0.05105 0.15710 0.05267 1.17428 0.81412 0.72216 0.67288 0.88025 0.86340 0.92827 0.10456 0.12274 0.25777 1.17446 0.81367 0.75484 0.59800 0.94221 0.82687 0.72482 0.05844 0.03731 0.11923 1.17433 0.81415 0.72278 0.64906 0.89974 0.84157 0.90721 0.21431 0.08360 0.22118 1.17432 0.81422 0.72187 0.63767 0.92695 0.84509 0.87406 0.25874 0.09482 0.13363 1.17433 0.81424 0.72315 0.63011 0.92117 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34 35 O O 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 H -0.298888 -0.264509 0.410069 -0.237152 -0.145954 -0.540432 -0.049852 -0.527940 -0.481370 -0.455230 0.361202 -0.378686 -0.388805 -0.533381 -0.231140 -0.228969 -0.240728 0.264478 0.231767 0.241430 0.224776 0.225628 0.238455 0.237433 0.226057 0.222916 0.208501 0.259334 0.272664 0.226065 0.240894 0.228236 0.226856 0.227201 0.229073 0.00000 2.13950958e-01 3.30346691e-01 3.64551431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5438 0.8397 0.9266 1.3636 -91.6714 -97.4871 -100.0302 -0.3180 0.8905 -3.3945 4.7248 -1.0909 -3.6339 -0.3180 0.8905 -3.3945 16.3447 -30.0864 -0.5662 12.6625 18.6923 3.2844 16.5023 8.4444 1.0774 -1.3643 -3459.8250 -1087.7914 -694.1489 108.7912 -43.9877 -37.7427 24.5641 -34.0059 30.1013 -771.5201 -683.7857 -316.2540 7.8490 -14.6214 10.5405 0 -731.8251618 6.993E-9 2.334E-5 3.5127827,-0.8110435,-2.7017393,-0.2364403,0.6620341,-2.5237442 C01 [X(C15H18O2)] 0.213951 0.3303467 0.3645514 @ -0.000034775 0.000022442 -0.000030918 0.000003943 -0.000064979 0.000081259 0.000080375 -0.000099760 -0.000046986 -0.000037534 0.000025647 0.000001982 0.000012341 -0.000020762 -0.000002164 -0.000026413 0.000067600 0.000032486 0.000004257 0.000093848 0.000011029 -0.000003446 -0.000010503 -0.000007385 0.000027724 -0.000031438 0.000002271 -0.000012047 0.000026496 0.000008096 -0.000000136 -0.000016631 -0.000012398 0.000013420 0.000010863 0.000001214 0.000000315 0.000023013 0.000009940 0.000000786 0.000012453 -0.000023616 -0.000007933 -0.000001514 -0.000007225 -0.000008454 -0.000001603 0.000009023 -0.000001461 0.000005953 0.000000197 0.000005498 -0.000011063 0.000001082 -0.000000773 0.000002118 0.000001465 -0.000013631 -0.000013626 -0.000010639 -0.000001624 -0.000012766 -0.000004378 0.000005328 -0.000003870 0.000008362 0.000004274 0.000002874 0.000003289 -0.000002104 -0.000002611 -0.000002672 -0.000004473 -0.000005926 -0.000008072 -0.000002450 -0.000015883 0.000001140 -0.000001305 -0.000009825 -0.000002673 -0.000000314 0.000000771 -0.000000812 0.000000394 0.000004759 -0.000002011 0.000005485 0.000004365 -0.000002088 0.000007323 0.000002700 -0.000008398 -0.000000019 0.000000136 -0.000003591 -0.000003182 0.000001688 0.000001591 -0.000004008 0.000007334 0.000000233 -0.000005378 0.000007699 0.000001369 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290058 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18321.inp" -scrdir="/scratch/" chk=000290058-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 000290058 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 16 16 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 1 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 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 1.0078250 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 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 (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| 0.000320 0.000079 0.029637 0.011248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.585958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.1826855321 206 480 206 62 62 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 35 35 35 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484196 0.000000 1.532794 2.463621 0.000000 2.626542 2.938350 1.533037 0.000000 3.708071 4.672624 2.411557 2.288717 0.000000 2.628497 3.873211 1.542419 2.455041 1.560325 0.000000 1.512783 1.427659 1.497805 2.668462 3.826358 2.701505 0.000000 3.366185 4.408363 2.379428 1.557826 1.559569 2.413117 3.831992 0.000000 3.874785 3.412170 2.482095 1.563804 2.453947 2.967942 3.356068 2.419848 0.000000 4.449676 4.562306 2.933117 2.463200 1.560187 2.528772 4.065998 2.418513 1.575091 0.000000 2.556238 2.480527 2.648732 4.015867 4.611869 3.224790 1.508250 5.005840 4.436504 4.832981 0.000000 3.863177 2.924507 3.680574 4.829144 5.417690 4.190457 2.528768 5.952554 4.838997 5.265677 1.419056 0.000000 2.898776 3.714739 3.341866 4.857400 5.057121 3.510899 2.546130 5.536695 5.474660 5.611281 1.416081 2.448866 0.000000 3.085298 1.477540 3.663336 4.199375 6.007198 5.081103 2.427606 5.607059 4.843968 6.022365 3.068287 3.450987 4.056038 0.000000 5.009427 4.305180 4.912322 6.151147 6.449587 5.152848 3.829445 7.157346 6.107539 6.331746 2.454602 1.412024 2.826883 4.625500 0.000000 4.310124 4.875716 4.664377 6.173682 6.150841 4.618244 3.840633 6.816294 6.622585 6.622433 2.452110 2.825028 1.412532 5.091675 2.446641 0.000000 5.192933 5.117842 5.317884 6.729778 6.773571 5.335828 4.345367 7.536542 6.897541 6.942579 2.837294 2.450241 2.451283 5.334146 1.415054 1.414502 0.000000 2.765533 2.766601 2.212300 1.097880 3.345816 3.431226 2.923499 2.291184 2.253925 3.458708 4.410927 5.215189 5.310045 3.788834 6.597229 6.672581 7.228475 0.000000 4.559685 5.740146 3.402245 3.341149 1.101958 2.241298 4.799950 2.273944 3.449949 2.250047 5.434450 6.248644 5.681652 7.048808 7.152178 6.663868 7.339935 4.355920 0.000000 2.659259 4.496640 2.175208 3.174344 2.214961 1.105343 3.196004 2.833422 3.973103 3.505308 3.577044 4.732718 3.440680 5.506202 5.563108 4.516859 5.475703 4.016811 2.524299 0.000000 3.268334 4.103261 2.219230 3.250226 2.239261 1.104269 2.912140 3.396619 3.353567 2.740733 2.950449 3.657795 3.219464 5.319693 4.432844 4.079618 4.616007 4.233830 2.743227 1.787385 0.000000 4.381326 5.164452 3.390834 2.232233 2.237600 3.427581 4.787718 1.104703 2.689240 2.684765 6.014306 6.869671 6.619623 6.367673 8.102476 7.892429 8.559450 2.718354 2.696879 3.872004 4.327540 0.000000 3.174011 4.757397 2.667589 2.236906 2.240097 2.686842 4.052530 1.104504 3.434115 3.433667 5.198501 6.328609 5.499141 5.764150 7.490765 6.805626 7.700847 2.705080 2.689645 2.669122 3.778334 1.801555 0.000000 3.966673 2.878753 2.670280 2.221611 3.235260 3.328827 3.043966 3.386931 1.103295 2.251815 3.947731 4.073664 5.156549 4.318384 5.339114 6.204576 6.285289 2.721305 4.245542 4.387500 3.437872 3.774573 4.312913 0.000000 4.719982 4.082489 3.448745 2.199422 3.206284 3.984308 4.284407 2.858370 1.104642 2.226928 5.449386 5.788148 6.530759 5.420753 7.078021 7.697152 7.939247 2.516237 4.079718 4.933252 4.427221 2.700762 3.889099 1.780832 0.000000 5.431841 5.522916 3.947677 3.210521 2.208396 3.498687 5.129090 2.858491 2.228375 1.105157 5.936398 6.324810 6.703668 6.978568 7.368886 7.697072 7.998088 4.089009 2.517480 4.366933 3.737862 2.696096 3.890204 2.997348 2.375501 0.000000 4.812875 4.739216 3.304392 3.247468 2.220846 2.713410 4.173221 3.389363 2.244565 1.105032 4.611008 4.819842 5.379791 6.200424 5.725363 6.204475 6.359717 4.249932 2.732889 3.724580 2.458453 3.773042 4.317620 2.434920 2.988957 1.782791 0.000000 4.207922 2.621235 3.819599 4.668173 5.505366 4.511201 2.717857 5.946296 4.441943 5.073598 2.174327 1.095742 3.437161 3.267006 2.184508 3.920698 3.447148 4.966049 6.420369 5.235771 4.049368 6.747649 6.465538 3.515695 5.267807 6.067245 4.648774 0.000000 2.474387 4.010143 3.215966 4.713604 4.859203 3.328992 2.738042 5.182908 5.592527 5.689293 2.165211 3.433165 1.094921 4.315352 3.921584 2.190133 3.450671 5.133084 5.408837 2.954516 3.326921 6.285813 4.940096 5.476190 6.623114 6.746807 5.630798 4.328788 0.000000 3.523932 2.142268 4.163227 4.971971 6.522326 5.407953 2.723054 6.331713 5.526986 6.553685 2.773581 2.941630 3.633110 1.106669 3.887472 4.432227 4.544095 4.725370 7.519435 5.774643 5.461018 7.175983 6.470147 4.895355 6.212962 7.570295 6.567711 2.934131 4.071483 0.000000 2.779637 2.125147 3.734825 4.253336 6.093160 5.167137 2.711117 5.502594 5.208818 6.350196 3.500711 4.209809 4.204963 1.105141 5.343386 5.338766 5.830661 3.724360 7.089748 5.406557 5.581012 6.274669 5.457106 4.894897 5.764252 7.289124 6.661592 4.208794 4.189355 1.810082 0.000000 4.034751 2.065087 4.437040 4.675659 6.657523 5.902166 3.329775 6.161542 5.142987 6.481333 4.017996 4.149670 5.101966 1.100378 5.303587 6.076303 6.167261 4.110621 7.736217 6.425207 6.144788 6.787216 6.410692 4.547962 5.532256 7.353353 6.687808 3.711004 5.408546 1.807917 1.810095 0.000000 5.987608 4.964837 5.782860 6.901881 7.217718 6.029749 4.703450 7.967642 6.664880 6.907211 3.446180 2.175914 3.922810 5.252635 1.095930 3.440743 2.180528 7.330668 7.922114 6.530788 5.248285 8.853773 8.391844 5.790203 7.566833 7.887326 6.209200 2.515900 5.017479 4.487405 6.086375 5.763201 0.000000 4.926444 5.826638 5.407036 6.938867 6.741450 5.206189 4.719697 7.419265 7.489987 7.378675 3.443021 3.920860 2.175616 5.967838 3.440578 1.095850 2.179701 7.451439 7.129008 4.892677 4.715236 8.512109 7.283113 7.162555 8.575698 8.429100 6.982658 5.016504 2.523977 5.306820 6.076820 6.986463 4.347667 0.000000 6.258361 6.184060 6.387870 7.801724 7.726777 6.305926 5.441242 8.565808 7.916170 7.881122 3.933182 3.443319 3.444433 6.333579 2.181811 2.181785 1.095889 8.320410 8.221491 6.397986 5.521741 9.586755 8.722527 7.284216 8.956796 8.909832 7.223197 4.354209 4.359286 5.473576 6.833746 7.127271 2.513321 2.513052 0.000000 C15H18O2 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 0 212.15929999999992 AuxInfo=1/0/N:14,17,15,16,12,13,10,9,8,6,5,11,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,12.3/rA:35OOCCCCCCCCC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s3s5;s1s2s3;s4s5;s4;s5s9;s7;s11;s11;s2;s12;s13;s15s16;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8204006 0.3363281 0.2997917 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= 9591 NPrTT= 48616 LenC2= 8948 LenP2D= 29717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -731.547690681612 -731.617860809653 -0.070170128041 -731.802929814510 -0.185069004857 -731.810071275249 -0.007141460739 -731.823793824107 -0.013722548858 -731.825004341684 -0.001210517577 -731.825069957107 -0.000065615423 -731.825080396753 -0.000010439646 -731.825147938414 -0.000067541661 -731.825148123253 -0.000000184839 -731.825148147907 -0.000000024654 -731.825148319749 -0.000000171841 -731.825148328858 -0.000000009110 -731.825148329250 -0.000000000392 -731.825148329330 -0.000000000080 -731.825148329329 0.000000000001 -731.825148329 16 7.281171546431e+02 -4.176903326424e+03 1.480778337919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748205. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 2.35D+02 8.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 7.24D+01 1.31D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.69D-01 4.49D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 5.28D-05 6.82D-04. 63 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 7.91D-09 8.15D-06. 3 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 6.93D-13 5.92D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 6.06D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.619 13.910 139.106 -6.657 8.985 141.683 291.151 40.155 230.778 -18.791 26.356 288.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2682.500S 2018-04-12T19:34:21.000+02:00 -18.77361 -18.76017 -9.99758 -9.95209 -9.93382 -9.91823 -9.90962 -9.90932 -9.90851 -9.90797 -9.90479 -9.90032 -9.89781 -9.89255 -9.88767 -9.88746 -9.88731 -0.97780 -0.91750 -0.78907 -0.77857 -0.69236 -0.67608 -0.66232 -0.65076 -0.63722 -0.61811 -0.57356 -0.54715 -0.53721 -0.51197 -0.49507 -0.47885 -0.46225 -0.45266 -0.43659 -0.41940 -0.41149 -0.40318 -0.39353 -0.38689 -0.38003 -0.37416 -0.36954 -0.34674 -0.34237 -0.33064 -0.32590 -0.31270 -0.30931 -0.30193 -0.30151 -0.29472 -0.29094 -0.28015 -0.27305 -0.26040 -0.25068 -0.22870 -0.22434 -0.21768 -0.20964 -0.04722 -0.04038 0.03999 0.04994 0.06491 0.08244 0.09791 0.10633 0.10866 0.11483 0.11841 0.12321 0.12895 0.13064 0.13714 0.14025 0.14673 0.14954 0.15472 0.15873 0.16674 0.17147 0.17475 0.18214 0.18680 0.19220 0.19643 0.20121 0.21319 0.21799 0.22385 0.23067 0.23786 0.24381 0.24975 0.25524 0.26176 0.27085 0.28195 0.28452 0.29014 0.29292 0.29972 0.30529 0.30962 0.32546 0.33266 0.34054 0.34497 0.35830 0.36056 0.37211 0.37829 0.39476 0.39596 0.40337 0.40748 0.41517 0.41761 0.43064 0.43711 0.44171 0.44573 0.45340 0.46064 0.46450 0.47329 0.47783 0.49645 0.50285 0.50790 0.52210 0.53473 0.55654 0.56753 0.59167 0.60393 0.61715 0.62869 0.63801 0.64267 0.65978 0.68289 0.70305 0.72923 0.75839 0.76628 0.78989 0.85549 0.87904 0.88278 0.89689 0.90747 0.91933 0.93025 0.96123 0.96835 0.98179 0.99819 1.02690 1.02876 1.04140 1.05560 1.07814 1.08388 1.09765 1.11693 1.11918 1.13094 1.14068 1.14462 1.17876 1.19907 1.20604 1.22258 1.23009 1.24513 1.25857 1.27435 1.30911 1.35343 1.37529 1.43313 1.45842 1.50015 1.73111 1.78043 22.31619 22.47425 22.53563 22.54360 22.55650 22.58972 22.61774 22.63000 22.64918 22.67188 22.68156 22.68556 22.69436 22.71227 22.77885 41.56483 41.58448 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 O O 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 H -0.298921 -0.264572 0.410036 -0.237027 -0.145930 -0.540465 -0.049763 -0.527956 -0.481480 -0.455096 0.361335 -0.378666 -0.388996 -0.533388 -0.231183 -0.228909 -0.240765 0.264422 0.231773 0.241441 0.224766 0.225612 0.238462 0.237438 0.226067 0.222892 0.208466 0.259316 0.272749 0.226072 0.240885 0.228248 0.226866 0.227170 0.229099 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 O O C C C C C C C C C C C C C C C -0.298921 -0.264572 0.410036 0.027395 0.085843 -0.074258 -0.049763 -0.063882 -0.017975 -0.023737 0.361335 -0.119350 -0.116247 0.161816 -0.004317 -0.001739 -0.011666 0.00000 -2.25173314e-01 -2.55082029e-01 4.14794470e-01 1.86619373e+02 1.39099902e+01 1.39106207e+02 -6.65718001e+00 8.98477813e+00 1.41683254e+02 -18.0728 -3.2478 -0.0008 -0.0004 -0.0003 9.3081 38.5695 50.6314 70.5498 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 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 38.4855 50.3987 70.4307 81.9786 102.5023 141.8359 161.3163 205.4913 226.4625 255.8473 277.9959 339.1296 371.9398 384.3865 408.1241 420.2491 445.6817 456.6756 498.0398 555.4875 611.8868 617.1713 658.0624 681.7866 708.5348 755.9028 765.6695 778.4504 804.0901 839.9834 859.5673 865.6027 874.0435 888.0027 919.6907 922.5031 939.1294 942.2837 951.1013 955.9664 967.7357 989.1277 989.8300 1001.1303 1021.3865 1037.3444 1045.7990 1053.9040 1075.7022 1083.3014 1106.9599 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