Gaussian 09 GINC-KIMIK2069 CBGUSER 000269810 EM64L-G09RevD.01 17-Mar-2018 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 253.59699999999987 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4646.inp" -scrdir="/scratch/" chk=000269810.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269810 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 10 10 13 13 31 32 7 8 9 19 11 12 10 13 20 14 15 21 22 23 24 25 26 16 27 17 28 18 29 18 30 1.7245 1.4991 1.3657 1.2034 1.2186 1.3875 1.0125 1.0105 1.5664 1.5453 1.5071 1.1276 1.5202 1.5135 1.5285 1.5282 1.1212 1.4041 1.4054 1.0965 1.1 1.1004 1.0971 1.0997 1.0992 1.3973 1.091 1.3959 1.0911 1.3962 1.0904 1.3974 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 31 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 10 10 13 6 6 14 2 2 3 7 7 7 21 21 22 7 7 7 24 24 25 4 4 5 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 31 32 32 8 9 19 9 19 19 6 11 12 11 12 12 10 13 20 13 20 20 14 15 15 3 8 8 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 111.6493 122.5696 119.5448 116.3266 104.3431 114.2134 108.4043 112.0044 108.7914 108.876 104.3334 105.41 104.3823 111.7033 116.4436 113.2095 104.7199 112.1153 110.9073 111.3734 109.6445 108.0719 119.1106 121.3209 119.5673 121.3791 110.556 128.0639 111.8592 110.834 112.642 107.4396 107.0807 106.6825 111.7624 111.8876 111.4308 107.5782 107.8483 106.0462 121.3444 123.4257 115.1988 120.503 120.2087 119.2875 120.508 120.1456 119.3447 118.7724 120.6097 120.6177 118.7761 120.6537 120.5702 119.0859 119.0409 121.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 31 31 32 32 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 6 6 13 13 20 20 6 6 10 10 20 20 6 6 15 15 6 6 14 14 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 11 12 3 8 4 8 4 8 2 11 12 2 11 12 2 11 12 10 13 20 10 13 20 10 13 20 14 15 14 15 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 4 5 4 5 4 5 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 16 15.891 -101.9063 138.5758 176.2214 -4.1117 170.1288 -11.8331 4.897 -177.0649 -20.718 92.6658 -135.1373 101.8993 -144.717 -12.52 -136.5345 -23.1508 109.0462 18.4711 -102.4259 136.6646 -105.5794 133.5236 12.6141 134.0168 13.1198 -107.7898 113.0596 -67.328 -128.6009 51.0116 -8.2463 171.3662 -163.1504 -43.2714 76.17 84.1378 -155.9832 -36.5418 -49.664 70.2151 -170.3436 -167.8907 -47.1718 71.3637 -53.4989 67.22 -174.2445 78.0029 -161.2782 -42.7427 -9.6334 170.0055 111.7534 -68.6078 -128.6818 50.957 -7.4597 174.548 -124.4325 57.5752 115.0734 -62.9189 179.6782 0.0153 0.0588 -179.604 -179.6216 0.8553 -0.0109 -179.5339 -0.0594 -179.9013 179.6065 -0.2354 -0.0347 179.9755 179.4921 -0.4976 -179.9885 0.0127 -0.1467 179.8546 -179.9646 0.0341 0.0252 -179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8905 LenP2D= 29427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.29D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00391 0.00408 0.00501 0.00699 0.00728 0.01524 0.01729 0.01859 0.02052 0.02076 0.02088 0.02113 0.02129 0.02132 0.02133 0.02136 0.03008 0.03490 0.03804 0.03990 0.04541 0.05017 0.05413 0.05485 0.05583 0.05651 0.05788 0.05843 0.06507 0.06831 0.09510 0.11319 0.14523 0.15009 0.15913 0.15983 0.15992 0.15999 0.16000 0.16000 0.16003 0.16010 0.16035 0.16054 0.16124 0.16890 0.17942 0.20513 0.21669 0.22003 0.23470 0.24604 0.25000 0.25017 0.25040 0.25793 0.26165 0.27381 0.28796 0.29616 0.30471 0.30559 0.31008 0.31139 0.31504 0.31937 0.32713 0.33686 0.33735 0.33809 0.33943 0.34032 0.34143 0.34694 0.34716 0.34764 0.34879 0.41621 0.41720 0.45148 0.45512 0.45830 0.46156 0.46170 0.46966 0.48014 0.49512 0.90469 1.00287 RFO step: Lambda=-5.53525327D-07. 1 2 3 0.00203184 0.00000173 0.00000000 0.00000156 0.00000100 0.00000100 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 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 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 3.44674 2.90122 2.61937 2.36400 2.38980 2.59627 1.93770 1.92667 2.99337 2.92633 2.88027 2.08775 2.90908 2.88948 2.90155 2.95025 2.08986 2.67821 2.68500 2.08794 2.08505 2.08515 2.08726 2.08097 2.08489 2.67086 2.07159 2.66763 2.07225 2.65883 2.06691 2.66168 2.06687 1.92493 2.10208 2.07515 2.10116 1.80352 2.01015 1.88577 1.97349 1.88659 1.89835 1.81223 1.85648 1.84830 1.94191 2.03563 1.95197 1.84957 1.98646 1.94742 1.95439 1.88118 1.84395 2.08917 2.13042 2.06359 2.15042 1.92303 2.20973 1.91515 1.92065 1.95538 1.89347 1.87875 1.89900 1.91955 1.94986 1.91810 1.88557 1.89379 1.89577 2.16635 2.13016 1.98608 2.11967 2.08651 2.07692 2.11617 2.10069 2.06631 2.07023 2.10984 2.10310 2.07300 2.10840 2.10178 2.08105 2.07842 2.12370 0.37170 -1.67888 2.52507 2.99458 -0.14699 3.03668 -0.14137 -0.00031 3.10482 -0.43542 1.55483 -2.46082 1.72544 -2.56750 -0.29997 -2.43186 -0.44162 1.82592 0.35974 -1.79565 2.40273 -1.82502 2.30278 0.21797 2.35559 0.20021 -1.88461 1.90962 -1.22917 -2.30532 0.83907 -0.20945 2.93493 -2.99993 -0.91767 1.19745 1.32083 -2.88010 -0.76498 -0.98982 1.09244 -3.07562 -3.07233 -0.97858 1.12705 -1.06702 1.02673 3.13235 1.19574 -2.99369 -0.88807 -0.14621 2.99541 2.02921 -1.11236 -2.23318 0.90844 -0.26336 2.91385 -2.36065 0.81656 1.87924 -1.22673 -3.13818 0.01698 0.00073 -3.12730 3.13836 0.00297 -0.00048 -3.13586 0.00100 -3.13443 3.12910 -0.00633 -0.00148 -3.14089 3.13402 -0.00538 -3.14074 -0.00307 -0.00528 3.13238 3.14098 0.00331 -0.00280 -3.14047 -0.00001 -0.00004 0.00009 0.00022 0.00023 -0.00002 0.00003 0.00002 0.00015 -0.00012 -0.00003 -0.00001 0.00001 0.00013 0.00005 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00003 -0.00002 0.00009 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00007 0.00002 0.00006 0.00005 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00003 0.00004 0.00000 0.00001 -0.00008 -0.00005 0.00000 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00007 -0.00002 -0.00006 -0.00004 0.00001 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00030 -0.00006 -0.00006 0.00006 0.00007 -0.00015 0.00001 -0.00002 0.00003 -0.00018 -0.00005 -0.00001 -0.00007 0.00001 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00027 -0.00011 -0.00001 0.00015 -0.00017 0.00020 0.00000 -0.00005 -0.00005 0.00004 -0.00005 -0.00011 0.00012 -0.00011 0.00018 -0.00004 -0.00005 -0.00004 0.00004 0.00009 -0.00001 -0.00002 0.00000 -0.00005 0.00005 -0.00006 0.00007 -0.00002 -0.00015 -0.00003 -0.00003 0.00005 0.00005 0.00011 -0.00012 0.00002 0.00003 -0.00001 0.00003 0.00005 0.00006 -0.00014 0.00009 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00010 0.00003 0.00008 -0.00010 0.00003 0.00007 -0.00008 -0.00009 0.00017 0.00105 0.00124 0.00129 -0.00001 -0.00080 -0.00012 0.00009 -0.00043 -0.00022 -0.00089 -0.00109 -0.00109 -0.00094 -0.00115 -0.00115 -0.00075 -0.00096 -0.00096 0.00042 0.00036 0.00039 0.00031 0.00026 0.00028 0.00032 0.00027 0.00029 0.00013 -0.00035 0.00002 -0.00046 -0.00004 -0.00052 -0.00005 -0.00009 0.00001 0.00013 0.00008 0.00018 0.00001 -0.00004 0.00006 0.00071 0.00063 0.00073 0.00082 0.00074 0.00084 0.00079 0.00071 0.00081 0.00021 -0.00061 0.00018 -0.00064 0.00020 -0.00062 -0.00084 -0.00105 -0.00081 -0.00102 -0.00083 -0.00104 -0.00014 -0.00020 0.00032 0.00026 0.00022 0.00013 -0.00025 -0.00034 -0.00017 -0.00010 -0.00011 -0.00004 0.00003 0.00003 0.00013 0.00012 0.00008 -0.00005 0.00001 -0.00012 -0.00002 0.00012 -0.00001 0.00013 -0.00035 0.00008 0.00030 0.00019 0.00016 0.00015 0.00008 0.00006 0.00028 -0.00002 -0.00006 -0.00001 0.00022 0.00032 0.00026 0.00017 -0.00013 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00008 0.00001 -0.00007 0.00002 0.00009 0.00007 0.00009 0.00006 0.00009 -0.00018 -0.00002 -0.00004 0.00004 0.00031 -0.00038 0.00008 -0.00015 0.00006 -0.00003 0.00001 -0.00003 -0.00010 0.00004 0.00010 -0.00010 -0.00007 0.00050 -0.00042 -0.00025 0.00034 0.00006 0.00013 -0.00020 0.00007 -0.00004 -0.00003 -0.00013 0.00002 -0.00024 -0.00002 0.00016 0.00022 -0.00011 0.00000 -0.00020 0.00013 0.00000 0.00018 -0.00001 0.00006 -0.00004 0.00007 0.00001 -0.00008 0.00008 0.00008 -0.00016 0.00023 -0.00008 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-0.00232 -0.00213 -0.00104 -0.00142 -0.00150 -0.00187 -0.00144 -0.00182 0.00075 0.00027 0.00128 0.00080 0.00158 0.00110 0.00008 -0.00004 0.00023 0.00012 -0.00007 -0.00015 -0.00023 -0.00031 -0.00009 -0.00005 0.00003 0.00006 0.00008 0.00011 0.00016 0.00018 0.00002 -0.00007 -0.00002 -0.00011 -0.00001 0.00007 -0.00004 0.00004 3.44669 2.90124 2.61961 2.36425 2.39003 2.59627 1.93779 1.92671 2.99367 2.92614 2.88016 2.08774 2.90923 2.88981 2.90177 2.95045 2.08977 2.67823 2.68500 2.08797 2.08505 2.08514 2.08727 2.08092 2.08489 2.67077 2.07161 2.66754 2.07228 2.65887 2.06697 2.66173 2.06692 1.92475 2.10178 2.07512 2.10127 1.80339 2.01067 1.88538 1.97351 1.88639 1.89845 1.81215 1.85638 1.84839 1.94170 2.03586 1.95203 1.84942 1.98635 1.94795 1.95407 1.88091 1.84428 2.08924 2.13051 2.06344 2.15044 1.92307 2.20968 1.91487 1.92064 1.95511 1.89350 1.87896 1.89933 1.91932 1.94989 1.91793 1.88569 1.89382 1.89601 2.16640 2.13008 1.98613 2.11974 2.08653 2.07683 2.11623 2.10077 2.06616 2.07036 2.10979 2.10302 2.07313 2.10834 2.10171 2.08118 2.07854 2.12346 0.37206 -1.67820 2.52569 2.99533 -0.14660 3.03449 -0.14308 -0.00018 3.10544 -0.43643 1.55356 -2.46200 1.72469 -2.56851 -0.30089 -2.43243 -0.44245 1.82518 0.36093 -1.79386 2.40378 -1.82440 2.30400 0.21846 2.35620 0.20142 -1.88412 1.90760 -1.23137 -2.30711 0.83711 -0.21141 2.93281 -3.00059 -0.91847 1.19689 1.32042 -2.88064 -0.76529 -0.99040 1.09172 -3.07611 -3.07471 -0.98094 1.12488 -1.06932 1.02445 3.13027 1.19340 -2.99601 -0.89019 -0.14725 2.99400 2.02772 -1.11423 -2.23462 0.90662 -0.26261 2.91412 -2.35937 0.81736 1.88082 -1.22564 -3.13810 0.01695 0.00096 -3.12718 3.13829 0.00283 -0.00071 -3.13617 0.00092 -3.13448 3.12913 -0.00626 -0.00140 -3.14078 3.13417 -0.00520 -3.14072 -0.00314 -0.00530 3.13228 3.14097 0.00338 -0.00284 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000040 0.008341 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.502875e-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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 10 10 13 13 31 32 7 8 9 19 11 12 10 13 20 14 15 21 22 23 24 25 26 16 27 17 28 18 29 18 30 1.8239 1.5353 1.3861 1.251 1.2646 1.3739 1.0254 1.0195 1.584 1.5485 1.5242 1.1048 1.5394 1.529 1.5354 1.5612 1.1059 1.4172 1.4208 1.1049 1.1034 1.1034 1.1045 1.1012 1.1033 1.4134 1.0962 1.4116 1.0966 1.407 1.0938 1.4085 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 13 13 31 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 10 10 13 6 6 14 2 2 3 7 7 7 21 21 22 7 7 7 24 24 25 4 4 5 9 9 16 9 9 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 31 32 32 8 9 19 9 19 19 6 11 12 11 12 12 10 13 20 13 20 20 14 15 15 3 8 8 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 16 27 27 17 28 28 18 29 29 18 30 30 16 17 17 110.2902 120.4404 118.8975 120.3878 103.3338 115.1733 108.0465 113.0724 108.0936 108.7676 103.8333 106.3683 105.8998 111.2634 116.633 111.8398 105.9728 113.8159 111.5789 111.9782 107.7837 105.6508 119.7006 122.0643 118.2349 123.2102 110.1817 126.6081 109.7302 110.0449 112.0348 108.4876 107.6443 108.8049 109.982 111.7188 109.8989 108.0352 108.5063 108.6198 124.1228 122.0492 113.7939 121.4484 119.5482 118.9989 121.2476 120.3604 118.3911 118.6155 120.8847 120.4989 118.7741 120.8026 120.4232 119.2354 119.085 121.6793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 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 10 10 10 7 7 31 31 32 32 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 2 2 2 6 6 6 12 12 12 2 2 2 6 6 6 11 11 11 6 6 13 13 20 20 6 6 10 10 20 20 6 6 15 15 6 6 14 14 9 9 27 27 9 9 28 28 14 14 29 29 15 15 30 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 11 12 3 8 4 8 4 8 2 11 12 2 11 12 2 11 12 10 13 20 10 13 20 10 13 20 14 15 14 15 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 4 5 4 5 4 5 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 1 17 1 17 1 16 1 21.297 -96.1927 144.6757 171.5766 -8.422 173.9892 -8.1 -0.0176 177.8932 -24.9475 89.085 -140.9947 98.8605 -147.1071 -17.1868 -139.3353 -25.3029 104.6174 20.6114 -102.883 137.666 -104.5658 131.9398 12.4888 134.9653 11.4709 -107.9801 109.4134 -70.4265 -132.0849 48.0751 -12.0008 168.1592 -171.8833 -52.5786 68.6089 75.6777 -165.0176 -43.8301 -56.7123 62.5924 -176.2201 -176.0314 -56.0682 64.575 -61.1358 58.8274 179.4707 68.5111 -171.5257 -50.8825 -8.377 171.6244 116.2652 -63.7334 -127.9517 52.0497 -15.0894 166.9511 -135.2551 46.7854 107.6728 -70.2867 -179.8044 0.973 0.0417 -179.1809 179.8145 0.1704 -0.0277 -179.6718 0.0575 -179.5894 179.2843 -0.3626 -0.085 -179.9595 179.5659 -0.3085 -179.9509 -0.176 -0.3026 179.4724 179.9649 0.1897 -0.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.59699999999987 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.432851 0.000000 8.210190 2.241580 0.000000 8.235394 4.081548 4.266757 0.000000 8.882251 4.115445 3.061896 2.273638 0.000000 6.013500 2.421488 3.607276 2.816311 3.807605 0.000000 6.819045 1.499122 3.511777 3.670435 4.504391 1.566388 0.000000 6.753828 2.380585 2.460159 2.423217 2.462924 1.545307 2.457809 0.000000 4.506595 3.369511 4.441554 4.026527 4.882335 1.507126 2.580979 2.530737 0.000000 7.454902 1.365683 1.203380 3.506518 2.974309 2.434033 2.371303 1.528470 3.389598 0.000000 8.116676 2.402005 4.232656 3.497576 4.670485 2.554572 1.520226 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-0.49626 0.49579 -0.20199 0.80418 0.66524 -0.69771 -0.10219 0.16625 -1.92426 -0.15847 0.86376 0.02055 0.20870 -0.03659 -0.61267 0.54507 -0.79120 -0.05378 0.71314 -0.36764 0.25723 0.19217 -0.01458 -0.05261 -0.35970 -0.25568 -0.35610 0.28342 0.04556 0.07379 0.08191 0.17578 -0.19326 0.00615 0.06224 -0.40758 -0.54423 0.05029 0.01940 -0.11752 -0.24469 -0.32209 0.03162 0.00148 0.00306 0.00165 -0.01895 -0.05042 -0.01974 0.01803 0.00669 -0.00940 -0.01359 -0.05827 0.01776 0.00418 -0.03068 -0.00659 -0.01553 0.00249 -0.01726 -0.01521 -0.02192 -0.00061 -0.00392 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74381 1.22405 0.97431 1.00999 1.08700 0.92391 1.78481 1.80232 1.80191 0.22815 0.22761 0.22699 0.70214 0.91536 0.91738 0.55587 0.96415 0.91532 1.13240 0.85921 0.95467 0.89481 1.21105 1.05721 1.15638 0.40788 0.18187 0.34781 1.13244 0.85922 0.97347 0.82762 1.07549 1.24143 1.09778 0.31336 0.38008 0.29476 1.13243 0.85925 0.97016 0.83900 1.15685 1.17825 1.07983 0.40227 0.40027 0.20078 1.15912 0.83126 0.82627 0.73278 1.07826 1.06087 1.00841 0.36963 0.34115 0.21581 1.17425 0.81389 0.71344 0.70594 0.87413 0.83281 0.94451 0.04405 0.03537 0.27016 1.17455 0.81381 0.75547 0.45562 0.83707 0.88265 0.77057 0.02689 -0.03078 -0.02232 1.17423 0.81397 0.72397 0.64551 0.88946 0.90474 0.87746 0.14467 0.16617 0.09281 1.17434 0.81387 0.75377 0.38715 0.91020 0.77806 0.91864 -0.16832 0.20388 -0.34245 1.17452 0.81390 0.80123 0.23099 0.81840 0.81906 0.85373 0.12802 0.07625 0.12007 1.17419 0.81423 0.72527 0.70157 0.90013 0.93308 0.90579 0.19622 0.22907 0.18222 1.17418 0.81422 0.72442 0.71138 0.92178 0.89592 0.92397 0.19529 0.17376 0.22396 1.17451 0.81401 0.79110 0.21017 0.80191 0.80923 0.88777 0.13436 0.08700 0.07947 1.17437 0.81397 0.75342 0.54785 0.92214 0.76450 0.94062 0.08189 0.24077 0.21617 1.17433 0.81397 0.75108 0.54052 0.93543 0.77245 0.92964 0.10600 0.24531 0.10992 1.17435 0.81404 0.75168 0.52050 0.94401 0.77558 0.91242 0.09861 0.22253 -0.01239 1.17434 0.81402 0.75049 0.52979 0.91743 0.77575 0.93996 -0.02936 0.22172 0.14745 1.17438 0.81397 0.75378 0.61966 0.80800 0.83941 0.95133 -0.05650 0.24976 0.01738 0.49946 0.21491 0.49867 0.18464 0.51126 0.26020 0.50876 0.24647 0.51125 0.22717 0.51069 0.25890 0.51111 0.22999 0.51133 0.25147 0.51743 0.23235 0.51898 0.21512 0.51383 0.22912 0.51368 0.22826 0.48862 0.16367 0.49329 0.17369 0.1305 0.0706 1.1544 1.1639 -120.5168 -103.4309 -120.1646 4.9522 -2.8159 2.9634 -5.8127 11.2732 -5.4605 4.9522 -2.8159 2.9634 -243.7803 -50.2100 65.9350 -101.1074 -34.0672 73.5553 -19.8120 2.9476 32.7757 9.3163 -5434.7400 -1146.6178 -1094.6051 -181.3417 423.7742 -182.9272 63.1202 367.7930 101.7184 -987.2874 -1078.5001 -393.9225 11.1297 106.3247 -105.4168 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 0 253.59699999999987 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570500 0.000000 8.444805 2.320707 0.000000 8.365408 4.287411 4.376182 0.000000 9.131572 4.067487 2.925640 2.331557 0.000000 6.174609 2.455413 3.676123 2.896436 3.816961 0.000000 7.000676 1.535259 3.595827 3.811307 4.448572 1.584021 0.000000 6.944729 2.397364 2.492662 2.476285 2.460823 1.548548 2.457343 0.000000 4.650685 3.393449 4.531566 4.066596 4.939025 1.524173 2.624143 2.563405 0.000000 7.640114 1.386108 1.250973 3.636348 2.897112 2.462549 2.398795 1.535433 3.432651 0.000000 8.330266 2.461482 4.260521 3.630860 4.529479 2.578288 1.539416 3.241404 3.882245 3.207402 0.000000 6.518833 2.445652 4.693671 5.227742 5.937890 2.649260 1.529046 3.773383 2.946509 3.591775 2.541476 0.000000 8.149359 3.493539 3.167014 1.264625 1.373887 2.605342 3.445373 1.561204 3.793558 2.566940 3.581616 4.923120 0.000000 4.107421 4.680547 5.902960 4.586751 5.914131 2.544062 3.626943 3.731416 1.417249 4.781188 4.624933 3.704678 4.660719 0.000000 4.106653 3.565265 4.400261 5.102111 5.434137 2.577053 3.326270 3.084196 1.420839 3.540917 4.798566 3.388917 4.538958 2.435708 0.000000 2.795190 5.778605 6.919530 5.896238 7.102832 3.855693 4.845870 4.911543 2.469073 5.881451 5.950072 4.639807 5.920513 1.413360 2.827198 0.000000 2.794324 4.907838 5.676806 6.307062 6.702422 3.875251 4.620744 4.432651 2.468282 4.914176 6.085218 4.387452 5.821975 2.823904 1.411647 2.458659 0.000000 1.823934 5.848044 6.801261 6.623154 7.423274 4.350696 5.227952 5.171234 2.826753 5.912067 6.551948 4.906441 6.392196 2.425284 2.427098 1.406994 1.408503 0.000000 6.598829 3.310704 4.466591 2.336895 3.919210 1.104790 2.194071 2.163613 2.151089 3.290637 2.570940 3.243030 2.561981 2.599289 3.456439 4.008523 4.613810 4.808605 0.000000 6.431221 3.164777 2.770729 3.062684 2.763666 2.209234 3.340944 1.105904 2.593020 2.148913 4.305526 4.447600 2.142880 3.723330 2.770403 4.683955 3.958928 4.757085 2.847770 0.000000 8.288378 3.432801 5.295278 3.923685 5.279528 2.947155 2.176921 3.935152 4.060310 4.178753 1.104888 2.762667 4.185649 4.469921 5.158544 5.772664 6.323951 6.561633 2.614210 4.941269 0.000000 9.076998 2.629122 4.467991 4.560113 5.131692 3.524206 2.179813 4.029478 4.754868 3.597478 1.103363 2.813670 4.391463 5.569649 5.493458 6.834340 6.769837 7.333783 3.657280 5.090480 1.792019 0.000000 8.820480 2.794658 4.009504 2.812812 3.686193 2.727051 2.204962 2.957405 4.211762 3.079892 1.103413 3.509866 2.830960 4.975587 5.175999 6.364908 6.522115 7.006163 2.534976 4.056284 1.782516 1.794386 0.000000 6.270729 3.425055 5.621401 5.394799 6.491065 2.917156 2.170768 4.309410 3.011895 4.446088 2.859886 1.104531 5.331357 3.330357 3.713228 4.217054 4.526596 4.721560 3.204310 4.958067 2.636798 3.283911 3.838836 0.000000 5.772494 2.663918 4.673274 5.738997 6.231967 2.925152 2.190162 3.913749 2.746575 3.671868 3.503772 1.101203 5.282987 3.599624 2.730260 4.282205 3.573262 4.248966 3.735586 4.344206 3.810965 3.778880 4.366197 1.784876 0.000000 7.448525 2.710610 5.011273 5.920982 6.482673 3.585404 2.168766 4.531714 4.033881 4.048183 2.717400 1.103274 5.586739 4.796075 4.367709 5.696894 5.336068 5.911141 4.129727 5.287826 2.988657 2.538073 3.764837 1.791869 1.790443 0.000000 4.963447 5.046518 6.343296 4.251451 5.952919 2.738262 3.790372 4.004237 2.177778 5.170285 4.442231 3.999185 4.617140 1.096240 3.432330 2.168314 3.920058 3.416219 2.334298 4.179171 4.077127 5.451727 4.717308 3.441979 4.175296 5.032650 0.000000 4.954723 3.016162 3.566883 5.213862 5.093112 2.805587 3.266325 2.877792 2.190047 2.899288 4.765859 3.458377 4.416245 3.437483 1.096587 3.923603 2.160406 3.413849 3.848080 2.559124 5.338971 5.315770 5.098404 4.076065 2.748883 4.273688 4.350526 0.000000 2.925842 6.762599 7.951299 6.517047 7.927998 4.730036 5.712766 5.838376 3.461175 6.887880 6.675755 5.456057 6.705215 2.186536 3.920927 1.093762 3.447284 2.176697 4.689973 5.634419 6.348555 7.582338 7.084459 4.867263 5.185145 6.480925 2.506338 5.017290 0.000000 2.922366 5.411370 5.965104 7.168023 7.289894 4.759313 5.372255 5.119184 3.460914 5.385588 6.887228 5.070719 6.554450 3.917624 2.184101 3.446520 1.093740 2.177234 5.588891 4.550587 7.216550 7.478251 7.333474 5.332894 4.124476 5.909727 5.013757 2.493278 4.345808 0.000000 9.169514 3.832836 2.175488 3.239289 1.025389 4.082843 4.552114 2.586205 5.108858 2.544136 4.817164 5.965623 2.089610 6.243561 5.349261 7.360426 6.609224 7.496634 4.435698 2.751807 5.699831 5.282343 4.102460 6.660964 6.137246 6.444978 6.441246 4.816215 8.268476 7.062324 0.000000 9.975317 4.980030 3.831911 2.580610 1.019548 4.655413 5.282327 3.408523 5.808277 3.874647 5.146275 6.798714 2.069020 6.671092 6.388442 7.875714 7.633392 8.280576 4.579210 3.697934 5.818655 5.725099 4.180488 7.293136 7.167627 7.312075 6.593381 6.095254 8.634026 8.244732 1.774419 0.000000 0.6881375 0.1960588 0.1893239 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8857 LenP2D= 29216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1242.78964911377 -1242.73224422835 0.057404885426 -1243.06565299408 -0.333408765731 -1243.00317909407 0.062473900004 -1243.17683797598 -0.173658881909 -1243.20971770269 -0.032879726705 -1243.21016480261 -0.000447099919 -1243.21048354179 -0.000318739181 -1243.21051377430 -0.000030232514 -1243.21051645276 -0.000002678458 -1243.21072756015 -0.000211107393 -1243.21072804630 -0.000000486145 -1243.21072798896 0.000000057334 -1243.21072822895 -0.000000239988 -1243.21072825258 -0.000000023630 -1243.21072825387 -0.000000001291 -1243.21072825410 -0.000000000227 -1243.21072825413 -0.000000000032 -1243.21072825416 -0.000000000027 -1243.21072825 19 1.239191108390e+03 -5.818805646151e+03 1.887505851897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.13250353e-02 2.77851651e-02 4.54174857e-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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044492858 -0.000155646 -0.013460087 -0.002370275 0.012063677 -0.005845999 -0.037976033 -0.044440014 -0.044349079 0.006381787 0.020772776 0.064663741 0.002560034 0.004605592 -0.006319966 0.003317967 -0.002241456 0.015969663 -0.002636057 0.002803224 0.000319171 0.013098692 0.001403977 -0.004028466 -0.007853671 -0.000813750 0.007009430 0.027405441 0.019018930 0.030786477 -0.009641082 0.003122012 0.008283072 0.005687502 0.010860892 -0.004645926 -0.016580388 -0.032881092 -0.046751223 -0.000611945 0.000962770 0.004108617 -0.003247304 -0.001078879 -0.003926598 0.004008027 0.001232974 0.006700849 -0.001437929 -0.001487552 -0.007823575 -0.021644268 0.000365122 0.006876304 -0.000743303 -0.000161463 -0.013936050 -0.008721739 0.005717679 0.002359979 0.004423506 0.002682315 0.003114851 0.000001666 0.002865617 -0.003512015 0.001125962 -0.003368073 0.000815781 0.002789289 0.000726003 0.003830499 0.001526976 -0.002364932 0.000178223 -0.004422567 0.001374028 0.001682172 -0.001676147 0.000113198 0.002829098 -0.001726484 -0.000995886 -0.002905477 0.002633769 0.000110159 0.000997953 0.001417053 -0.000155884 -0.002166726 0.002557817 0.001410147 -0.010512553 -0.002139157 -0.002066465 0.009657861 0.064663741 0.014565602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.22850218160 -1243.22853022426 -0.000028042665 -1243.22852965020 0.000000574069 -1243.22853038077 -0.000000730578 -1243.22853044069 -0.000000059919 -1243.22853044939 -0.000000008703 -1243.22853045045 -0.000000001058 -1243.22853045056 -0.000000000111 -1243.22853045055 0.000000000010 -1243.22853045057 -0.000000000018 -1243.22853045 10 1.238185964157e+03 -5.773190146116e+03 1.865276190752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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6PX 6PY 6PZ 5 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74383 1.22402 0.97461 1.01036 1.08828 0.92753 1.78352 1.80249 1.80151 0.22878 0.22787 0.22738 0.67880 0.91420 0.90778 0.59532 0.98051 0.93486 1.13247 0.85917 0.95784 0.90735 1.21151 1.04272 1.14147 0.41677 0.19326 0.35003 1.13252 0.85916 0.97505 0.85852 1.06854 1.20873 1.10085 0.33046 0.37876 0.32953 1.13252 0.85918 0.97395 0.85770 1.16986 1.15806 1.04853 0.41780 0.41626 0.21916 1.15912 0.83128 0.82574 0.73478 1.06144 1.07021 1.01245 0.33788 0.35821 0.22396 1.17426 0.81391 0.71511 0.69993 0.86400 0.83035 0.95203 0.02328 0.03937 0.25718 1.17463 0.81380 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0.50776 0.25227 0.51047 0.23858 0.50738 0.27051 0.50979 0.23217 0.50887 0.25786 0.51482 0.23979 0.51552 0.22910 0.51131 0.23116 0.51124 0.23059 0.47621 0.15837 0.48748 0.17400 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 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051661 -0.212589 -0.242149 -0.253013 -0.615069 -0.369436 0.286934 -0.432057 0.544624 0.200394 -0.713185 -0.726267 0.204522 -0.447520 -0.378329 -0.205208 -0.227443 -0.119376 0.288720 0.320742 0.222609 0.239969 0.250952 0.222113 0.258043 0.233270 0.245392 0.255377 0.257529 0.258171 0.365424 0.338518 0.00000 -1.67188864e-01 2.20033839e-01 4.67563302e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4250 0.5593 1.1884 1.3805 -122.4159 -103.8989 -121.7823 4.4241 -2.5411 4.2604 -6.3835 12.1335 -5.7499 4.4241 -2.5411 4.2604 -270.3955 -43.3423 66.1354 -103.7845 -32.1338 80.7341 -22.5014 6.5674 34.8868 12.3887 -5785.3890 -1163.1069 -1138.5441 -192.0406 474.9719 -208.0708 53.7001 398.2288 112.3322 -1034.0142 -1129.9072 -407.7689 11.2482 115.7924 -115.4581 0 -1243.2285305 3.926E-9 6.873E-5 -4.7460015,9.020938,-4.2749365,3.2891972,-1.8892592,3.167477 C01 [X(C13H14Cl1N1O3)] -0.1671889 0.2200338 0.4675633 @ -0.000009055 -0.000002357 -0.000004834 -0.000007861 0.000137611 0.000041983 -0.000088435 -0.000132940 -0.000157578 0.000006232 0.000089318 0.000218593 0.000052223 -0.000068691 0.000021621 0.000093372 -0.000110958 -0.000059494 -0.000106070 -0.000033419 -0.000032718 0.000254260 0.000040000 0.000089789 -0.000070346 -0.000013551 0.000039146 0.000018389 0.000053341 0.000139458 -0.000125743 -0.000025293 0.000062449 0.000070091 0.000150004 -0.000086837 -0.000077673 -0.000085580 -0.000201743 0.000060300 -0.000025117 -0.000029816 0.000060982 -0.000018657 0.000014672 -0.000097641 0.000002011 -0.000000509 -0.000093142 -0.000003607 0.000040900 0.000104632 0.000008312 -0.000029128 -0.000036104 -0.000011380 -0.000011791 -0.000050821 0.000010869 -0.000043322 0.000043135 0.000015684 -0.000012718 0.000027742 0.000019521 -0.000006147 0.000037759 -0.000042461 -0.000022800 -0.000015475 -0.000010528 0.000021424 -0.000010581 0.000001441 0.000032455 -0.000014670 -0.000005941 0.000014215 0.000008884 -0.000003977 0.000006996 -0.000002933 -0.000020039 -0.000019415 0.000014979 -0.000001696 0.000007482 0.000000409 0.000004345 -0.000021455 -0.000035787 0.000078251 -0.000030850 -0.000011055 0.000005480 0.000019973 253.59699999999987 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000269810 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5264.inp" -scrdir="/scratch/" chk=000269810-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269810 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 35 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000563 0.000122 0.061869 0.016990 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.055405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.4994878183 216 500 216 70 70 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 32 32 32 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 0 253.59699999999987 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.570500 0.000000 8.444804 2.320707 0.000000 8.365408 4.287411 4.376182 0.000000 9.131572 4.067486 2.925639 2.331557 0.000000 6.174608 2.455414 3.676123 2.896437 3.816961 0.000000 7.000676 1.535260 3.595827 3.811307 4.448572 1.584021 0.000000 6.944729 2.397364 2.492661 2.476285 2.460823 1.548549 2.457343 0.000000 4.650685 3.393449 4.531565 4.066596 4.939025 1.524173 2.624142 2.563405 0.000000 7.640113 1.386109 1.250973 3.636348 2.897112 2.462549 2.398795 1.535433 3.432651 0.000000 8.330266 2.461481 4.260520 3.630860 4.529479 2.578288 1.539416 3.241404 3.882245 3.207402 0.000000 6.518833 2.445653 4.693672 5.227742 5.937891 2.649260 1.529047 3.773383 2.946509 3.591775 2.541476 0.000000 8.149358 3.493539 3.167013 1.264625 1.373888 2.605342 3.445373 1.561204 3.793558 2.566940 3.581616 4.923120 0.000000 4.107422 4.680547 5.902960 4.586751 5.914132 2.544062 3.626942 3.731417 1.417250 4.781188 4.624932 3.704678 4.660719 0.000000 4.106653 3.565265 4.400260 5.102111 5.434137 2.577052 3.326270 3.084196 1.420838 3.540917 4.798565 3.388917 4.538957 2.435708 0.000000 2.795190 5.778605 6.919530 5.896238 7.102831 3.855692 4.845870 4.911543 2.469073 5.881451 5.950071 4.639807 5.920513 1.413360 2.827198 0.000000 2.794323 4.907839 5.676806 6.307062 6.702423 3.875251 4.620744 4.432652 2.468282 4.914176 6.085218 4.387452 5.821975 2.823904 1.411648 2.458659 0.000000 1.823935 5.848044 6.801260 6.623154 7.423274 4.350696 5.227951 5.171234 2.826753 5.912066 6.551947 4.906441 6.392196 2.425284 2.427098 1.406993 1.408503 0.000000 6.598829 3.310703 4.466591 2.336895 3.919210 1.104789 2.194070 2.163613 2.151088 3.290637 2.570939 3.243030 2.561981 2.599289 3.456439 4.008523 4.613810 4.808605 0.000000 6.431221 3.164777 2.770729 3.062684 2.763666 2.209234 3.340944 1.105905 2.593020 2.148913 4.305526 4.447600 2.142880 3.723330 2.770403 4.683955 3.958929 4.757085 2.847770 0.000000 8.288377 3.432800 5.295277 3.923685 5.279528 2.947155 2.176921 3.935152 4.060309 4.178753 1.104888 2.762667 4.185648 4.469921 5.158543 5.772664 6.323951 6.561633 2.614209 4.941269 0.000000 9.076998 2.629122 4.467991 4.560114 5.131693 3.524206 2.179813 4.029478 4.754868 3.597479 1.103363 2.813670 4.391463 5.569649 5.493457 6.834340 6.769838 7.333783 3.657280 5.090481 1.792019 0.000000 8.820480 2.794657 4.009503 2.812812 3.686193 2.727051 2.204962 2.957405 4.211761 3.079893 1.103413 3.509866 2.830959 4.975588 5.175999 6.364908 6.522115 7.006163 2.534976 4.056284 1.782516 1.794386 0.000000 6.270729 3.425055 5.621401 5.394800 6.491065 2.917156 2.170769 4.309410 3.011895 4.446089 2.859886 1.104532 5.331357 3.330357 3.713228 4.217054 4.526597 4.721560 3.204310 4.958068 2.636798 3.283911 3.838836 0.000000 5.772494 2.663918 4.673275 5.738997 6.231967 2.925152 2.190162 3.913750 2.746575 3.671869 3.503772 1.101203 5.282987 3.599624 2.730260 4.282205 3.573262 4.248965 3.735586 4.344206 3.810965 3.778880 4.366198 1.784876 0.000000 7.448525 2.710610 5.011272 5.920982 6.482673 3.585404 2.168766 4.531714 4.033881 4.048183 2.717400 1.103274 5.586739 4.796075 4.367709 5.696894 5.336069 5.911142 4.129727 5.287826 2.988657 2.538073 3.764837 1.791870 1.790443 0.000000 4.963447 5.046518 6.343296 4.251451 5.952919 2.738262 3.790371 4.004237 2.177778 5.170285 4.442230 3.999185 4.617140 1.096239 3.432330 2.168314 3.920058 3.416219 2.334298 4.179171 4.077127 5.451727 4.717308 3.441979 4.175296 5.032650 0.000000 4.954723 3.016163 3.566883 5.213861 5.093112 2.805587 3.266325 2.877792 2.190046 2.899288 4.765858 3.458378 4.416245 3.437483 1.096587 3.923602 2.160406 3.413848 3.848079 2.559124 5.338970 5.315770 5.098404 4.076065 2.748883 4.273688 4.350525 0.000000 2.925843 6.762599 7.951300 6.517048 7.927998 4.730036 5.712766 5.838376 3.461176 6.887880 6.675755 5.456057 6.705215 2.186536 3.920927 1.093762 3.447284 2.176697 4.689973 5.634419 6.348555 7.582338 7.084459 4.867263 5.185145 6.480925 2.506339 5.017290 0.000000 2.922366 5.411370 5.965104 7.168023 7.289894 4.759312 5.372255 5.119184 3.460914 5.385588 6.887227 5.070719 6.554450 3.917624 2.184101 3.446520 1.093739 2.177234 5.588891 4.550587 7.216549 7.478251 7.333473 5.332895 4.124476 5.909727 5.013757 2.493278 4.345808 0.000000 9.169514 3.832836 2.175489 3.239289 1.025388 4.082844 4.552115 2.586206 5.108858 2.544137 4.817164 5.965623 2.089610 6.243562 5.349261 7.360426 6.609224 7.496634 4.435698 2.751807 5.699831 5.282344 4.102460 6.660965 6.137247 6.444978 6.441246 4.816216 8.268476 7.062325 0.000000 9.975317 4.980030 3.831910 2.580610 1.019547 4.655413 5.282327 3.408523 5.808277 3.874647 5.146274 6.798714 2.069020 6.671092 6.388441 7.875714 7.633392 8.280576 4.579210 3.697933 5.818655 5.725099 4.180488 7.293136 7.167627 7.312075 6.593381 6.095253 8.634027 8.244732 1.774418 0.000000 C13H14ClNO3 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 0 253.59699999999987 AuxInfo=1/0/N:11,12,14,15,16,17,9,18,8,6,13,10,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:32ClOO1O1NCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s2s3s8;s7;s7;s4s5s8;s9;s9;s14;s15;s1s16s17;s6;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6881375 0.1960588 0.1893239 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= 9870 NPrTT= 49874 LenC2= 8857 LenP2D= 29216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.07D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1242.81913357524 -1242.67796406609 0.141169509145 -1243.05663026261 -0.378666196515 -1242.99828588664 0.058344375972 -1243.18392698123 -0.185641094593 -1243.22714018577 -0.043213204544 -1243.22778039806 -0.000640212292 -1243.22825462753 -0.000474229467 -1243.22830706073 -0.000052433199 -1243.22831119743 -0.000004136696 -1243.22851510622 -0.000203908794 -1243.22851511148 -0.000000005261 -1243.22851530797 -0.000000196490 -1243.22851548874 -0.000000180769 -1243.22851553377 -0.000000045027 -1243.22851553584 -0.000000002077 -1243.22851553607 -0.000000000231 -1243.22851553610 -0.000000000025 -1243.22851553608 0.000000000020 -1243.22851554 19 1.238185694101e+03 -5.773188997958e+03 1.865275300502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753364. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 3.09D+02 8.81D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 9.71D+01 2.11D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 5.54D-01 1.57D-01. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 6.02D-04 3.19D-03. 71 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 9.51D-08 2.52D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.21D-11 2.82D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 2.22D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 467 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.651 -2.836 120.008 2.859 -6.142 150.209 340.270 -5.468 190.118 19.182 -16.663 337.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2318.800S 2018-03-17T20:43:37.000+01:00 -100.70966 -18.81753 -18.77663 -18.75536 -14.03483 -10.04508 -10.02860 -9.99267 -9.97801 -9.94990 -9.93759 -9.93697 -9.93265 -9.93223 -9.92981 -9.92910 -9.90317 -9.90215 -9.18867 -7.01443 -7.00072 -7.00034 -1.02161 -0.96669 -0.95370 -0.84591 -0.82141 -0.78618 -0.75635 -0.73234 -0.70224 -0.68707 -0.64221 -0.62151 -0.57872 -0.57170 -0.55735 -0.53875 -0.52070 -0.50544 -0.48378 -0.45317 -0.44982 -0.43919 -0.42903 -0.41815 -0.40927 -0.39990 -0.39727 -0.38937 -0.38342 -0.37102 -0.36579 -0.36257 -0.36079 -0.35388 -0.34905 -0.33571 -0.32869 -0.32159 -0.31488 -0.31086 -0.29189 -0.27538 -0.26850 -0.25100 -0.24717 -0.24354 -0.22782 -0.22579 -0.07041 -0.06454 -0.05717 -0.03837 -0.02170 0.02622 0.06252 0.06445 0.06900 0.07876 0.08471 0.10352 0.10393 0.11237 0.11727 0.12004 0.12587 0.13235 0.13425 0.13884 0.14593 0.16389 0.16976 0.17389 0.18396 0.18705 0.19146 0.19793 0.20579 0.20951 0.22105 0.23096 0.24676 0.25516 0.26434 0.27752 0.27890 0.28304 0.29591 0.30736 0.31053 0.32109 0.32696 0.32839 0.33793 0.34113 0.34735 0.35357 0.35852 0.37847 0.37955 0.38584 0.38871 0.39511 0.40259 0.40843 0.41145 0.42616 0.42978 0.43357 0.45396 0.46013 0.46165 0.47449 0.48317 0.49426 0.49668 0.50967 0.52219 0.53648 0.56116 0.56909 0.58462 0.59866 0.60951 0.61815 0.62304 0.65928 0.68363 0.68682 0.70495 0.72730 0.74123 0.74204 0.77162 0.78261 0.79279 0.79878 0.81901 0.83804 0.85582 0.86673 0.87859 0.89041 0.91160 0.93199 0.94906 0.96060 0.97261 0.99358 1.00895 1.02716 1.04673 1.06211 1.08020 1.10224 1.10954 1.13270 1.14581 1.15039 1.15633 1.18466 1.19661 1.24993 1.26724 1.27557 1.32829 1.35639 1.39540 1.43602 1.49151 1.64562 1.69680 1.77110 5.86867 5.89980 5.90400 8.80102 22.29667 22.37378 22.46005 22.48922 22.55117 22.55473 22.59484 22.62517 22.63834 22.65062 22.68162 22.71795 22.76327 31.44325 41.49757 41.54083 41.55465 217.70278 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 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.051699 -0.212656 -0.242104 -0.253051 -0.615123 -0.369632 0.287409 -0.432362 0.544380 0.200385 -0.713225 -0.726239 0.204837 -0.447561 -0.378228 -0.205201 -0.227510 -0.119316 0.288700 0.320785 0.222601 0.239971 0.250926 0.222117 0.258033 0.233271 0.245487 0.255377 0.257528 0.258216 0.365382 0.338502 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 Cl O O O N C C C C C C C C C C C C C -0.051699 -0.212656 -0.242104 -0.253051 0.088762 -0.080932 0.287409 -0.111576 0.544380 0.200385 0.000272 -0.012818 0.204837 -0.202074 -0.122851 0.052327 0.030707 -0.119316 0.00000 2.11916318e-01 1.59946908e-01 -4.73657591e-01 2.11650592e+02 -2.83641539e+00 1.20007974e+02 2.85902361e+00 -6.14181687e+00 1.50209078e+02 -13.3427 -0.0029 -0.0020 -0.0010 1.6481 6.1318 33.8602 43.0933 54.8732 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7940 43.0472 54.8698 67.0615 96.0460 107.1825 144.9374 170.6879 195.3157 199.7474 233.8182 240.2357 261.5239 305.4706 330.0330 333.7655 352.5743 397.9340 403.7983 409.6552 464.0762 474.1098 528.8313 549.2071 561.6983 573.5252 611.6583 624.5994 643.6198 679.6863 688.2750 698.1605 722.3042 781.0225 814.1243 832.1580 843.7798 866.4863 901.3569 911.6311 933.0345 950.1829 957.3961 967.8614 1000.0156 1003.4384 1064.0949 1075.1148 1093.2625 1103.5352 1116.4179 1144.3161 1189.9616 1196.8051 1205.9916 1218.2368 1240.1123 1254.3478 1277.8815 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