Gaussian 09 GINC-KIMIK2072 CBGUSER 000298761 EM64L-G09RevD.01 18-Apr-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 277.61839999999984 0 1 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23319.inp" -scrdir="/scratch/" chk=000298761.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 000298761 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 16 14 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 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 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 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 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 17 17 18 18 20 20 20 19 7 16 10 20 16 13 16 27 7 8 9 21 22 11 23 12 24 11 12 25 26 14 15 17 28 18 29 19 30 19 31 32 33 34 1.7241 1.4715 1.3819 1.3746 1.4488 1.2125 1.4287 1.401 1.0252 1.4948 1.4079 1.4023 1.1065 1.1067 1.3886 1.0908 1.3964 1.0961 1.412 1.4013 1.0874 1.0846 1.4118 1.4076 1.3942 1.0882 1.3939 1.0967 1.3975 1.0909 1.3978 1.0914 1.0938 1.0937 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 13 13 16 7 7 8 2 2 2 6 6 21 6 6 11 6 6 12 3 3 11 8 8 10 9 9 10 5 5 14 13 13 17 13 13 18 2 2 4 14 14 19 15 15 19 1 1 17 3 3 3 32 32 33 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 20 16 27 27 8 9 9 6 21 22 21 22 22 11 23 23 12 24 24 11 12 12 10 25 25 10 26 26 14 15 15 17 28 28 18 29 29 4 5 5 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 116.3809 117.9888 124.7793 117.7465 117.4742 120.2855 119.9859 119.7272 109.9436 108.5319 100.1256 113.1053 113.9118 110.3521 120.5867 119.8437 119.5696 120.8291 119.5166 119.6496 112.5988 125.5924 121.8088 118.6341 121.8876 119.478 118.4084 119.892 121.699 117.1693 122.1537 120.6769 119.5175 120.9123 119.5702 119.5036 120.5144 119.982 124.2862 106.7979 128.9058 119.1818 120.3537 120.4645 119.3029 120.2234 120.4737 119.0444 119.1384 121.8172 110.3274 110.3199 101.7298 112.0049 110.9944 111.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 20 20 10 10 10 16 16 27 27 13 13 27 27 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 23 23 6 6 24 24 3 3 12 12 3 3 11 11 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 16 16 10 10 20 20 20 13 13 13 13 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 21 22 4 5 11 12 32 33 34 14 15 14 15 2 4 2 4 2 21 22 2 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 17 81.9879 -42.201 -157.8259 6.5133 -174.5513 -179.5696 0.403 61.9494 -62.3327 179.7981 -179.6964 0.3212 0.3206 -179.6617 -177.7232 1.1463 2.2597 -178.8707 92.9811 -145.525 -18.4551 -86.597 34.8968 161.9667 179.5219 -0.5695 -0.8988 179.0098 -179.6255 1.1589 0.7939 -178.4216 0.4498 -179.7783 -179.459 0.3129 -0.2439 -179.9716 178.9706 -0.7571 -179.9173 0.3052 0.109 -179.6685 179.8177 -0.4598 -0.2121 179.5104 -179.986 0.0565 -0.0034 -179.9609 179.9735 -0.0508 -0.0083 179.9674 0.0108 -179.9866 179.9689 -0.0284 0.0123 -179.9792 -179.9636 0.045 179.9969 -0.0068 -0.0058 179.9905 179.9914 -0.0049 -0.0171 179.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 173 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9466 LenP2D= 30037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00920 0.01044 0.01311 0.01482 0.01567 0.01677 0.01773 0.01980 0.01985 0.02015 0.02025 0.02045 0.02063 0.02073 0.02078 0.02098 0.02108 0.02111 0.02115 0.02120 0.02133 0.02144 0.02147 0.02148 0.02224 0.06662 0.06885 0.07327 0.09928 0.10601 0.11833 0.13934 0.15502 0.15860 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.16061 0.16429 0.18778 0.21964 0.22015 0.22842 0.22953 0.23143 0.23484 0.23914 0.24500 0.24966 0.25000 0.25031 0.25161 0.26187 0.26667 0.29270 0.31940 0.32962 0.33060 0.33366 0.33900 0.34084 0.34361 0.34387 0.34646 0.34692 0.34718 0.34811 0.35030 0.35115 0.35519 0.36859 0.39215 0.41050 0.41095 0.41642 0.41776 0.43340 0.43859 0.44448 0.44647 0.44909 0.45249 0.45634 0.46161 0.46896 0.49262 0.50836 0.51659 0.53306 0.89271 RFO step: Lambda=-1.42445609D-07. 1 2 3 0.00142770 0.00000123 0.00000000 0.00000061 0.00000009 0.00000009 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 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 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 3.44985 2.85413 2.65440 2.64844 2.76979 2.37711 2.68280 2.62072 1.93198 2.85138 2.68582 2.67677 2.08497 2.08082 2.65560 2.07266 2.66786 2.07065 2.68114 2.67997 2.06750 2.06712 2.68557 2.68480 2.66313 2.07268 2.66684 2.06285 2.66102 2.06646 2.65937 2.06708 2.09239 2.09249 2.07814 2.01365 2.05319 2.23077 2.05138 2.00103 2.10818 2.10618 2.06882 1.95359 1.87303 1.78777 1.95356 1.95824 1.92934 2.11296 2.08729 2.08293 2.11534 2.07709 2.09063 2.01099 2.17500 2.09719 2.08873 2.12419 2.07025 2.08333 2.08538 2.11447 2.05015 2.14576 2.08728 2.10581 2.09702 2.08036 2.08951 2.08931 2.10436 2.17950 1.87976 2.22389 2.07489 2.10281 2.10549 2.09011 2.09335 2.09973 2.07986 2.08454 2.11878 1.94281 1.94258 1.83415 1.91321 1.91474 1.91489 1.54115 -0.60876 -2.64088 0.08074 -3.07002 3.14148 0.00338 1.06908 -1.07094 3.14063 -3.14001 0.00096 0.00304 -3.13918 -3.11422 0.01790 0.02595 -3.12511 1.57754 -2.60195 -0.42115 -1.56230 0.54139 2.72219 -3.13769 0.00333 0.00219 -3.13997 3.13620 0.01186 -0.00368 -3.12802 -0.00035 -3.13730 -3.14137 0.00486 0.00328 -3.14044 3.12750 -0.01622 -3.13836 -0.00126 -0.00009 3.13701 3.13658 -0.00285 -0.00136 -3.14078 -3.14082 0.00119 0.00137 -3.13980 3.14044 -0.00126 -0.00179 3.13969 0.00025 -3.14093 3.14143 0.00025 0.00059 -3.14060 -3.14089 0.00110 3.13948 -0.00148 -0.00253 3.13969 -3.13989 0.00107 0.00130 -3.14093 -0.00001 0.00013 0.00007 0.00002 -0.00001 0.00006 -0.00009 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00006 0.00004 -0.00010 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 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 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00004 0.00003 -0.00004 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 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 0.00027 0.00019 0.00022 0.00000 0.00025 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00013 0.00013 -0.00015 0.00011 0.00010 0.00018 0.00015 0.00009 0.00016 0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00008 0.00059 0.00004 0.00001 -0.00005 -0.00001 -0.00009 0.00007 0.00000 -0.00017 0.00000 0.00001 -0.00005 -0.00002 -0.00009 0.00001 -0.00004 0.00000 -0.00002 0.00007 0.00003 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00007 0.00000 0.00000 0.00004 0.00000 0.00004 0.00004 0.00003 0.00001 -0.00008 0.00007 -0.00007 0.00005 0.00002 0.00001 -0.00005 0.00004 -0.00002 -0.00007 -0.00010 -0.00002 0.00007 0.00014 -0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00006 -0.00008 0.00010 -0.00002 0.00003 0.00004 -0.00007 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00004 -0.00002 0.00006 -0.00005 -0.00004 0.00005 -0.00001 0.00014 0.00019 -0.00033 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00006 -0.00002 0.00018 0.00006 -0.00023 -0.00023 0.00027 0.00027 0.00026 0.00038 0.00036 -0.00002 -0.00003 -0.00015 -0.00027 0.00023 0.00011 -0.00197 -0.00209 -0.00187 -0.00226 -0.00237 -0.00216 -0.00027 -0.00021 0.00001 0.00007 0.00037 0.00033 0.00009 0.00005 -0.00011 -0.00004 -0.00017 -0.00010 -0.00009 0.00001 -0.00004 0.00005 0.00011 0.00005 0.00012 0.00005 -0.00002 -0.00011 -0.00002 -0.00012 -0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00005 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00006 0.00055 0.00004 0.00001 -0.00005 -0.00001 -0.00012 0.00004 0.00001 -0.00015 0.00000 0.00001 -0.00005 -0.00002 -0.00009 0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00008 0.00001 -0.00007 0.00001 0.00001 0.00003 0.00000 0.00004 0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00014 0.00008 0.00005 -0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00014 0.00000 0.00003 0.00012 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00005 -0.00007 0.00009 -0.00002 0.00003 0.00004 -0.00007 0.00002 -0.00003 0.00001 0.00006 -0.00011 0.00004 -0.00002 0.00006 -0.00004 -0.00004 0.00005 -0.00001 0.00017 0.00017 -0.00034 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00024 0.00026 0.00020 0.00018 0.00031 -0.00021 -0.00022 0.00024 0.00025 0.00024 0.00033 0.00034 -0.00003 -0.00003 -0.00028 -0.00014 0.00008 0.00021 -0.00187 -0.00191 -0.00172 -0.00217 -0.00221 -0.00202 -0.00027 -0.00022 0.00002 0.00007 0.00036 0.00033 0.00007 0.00004 -0.00010 -0.00004 -0.00015 -0.00009 -0.00007 0.00002 -0.00004 0.00005 0.00010 0.00004 0.00010 0.00004 -0.00001 -0.00010 -0.00002 -0.00011 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 3.44991 2.85468 2.65444 2.64845 2.76974 2.37710 2.68269 2.62076 1.93199 2.85123 2.68582 2.67678 2.08493 2.08080 2.65551 2.07267 2.66782 2.07064 2.68111 2.68002 2.06753 2.06712 2.68558 2.68479 2.66305 2.07269 2.66677 2.06285 2.66103 2.06649 2.65937 2.06711 2.09243 2.09252 2.07815 2.01361 2.05324 2.23064 2.05146 2.00109 2.10817 2.10616 2.06885 1.95361 1.87299 1.78763 1.95356 1.95827 1.92947 2.11295 2.08729 2.08295 2.11530 2.07707 2.09068 2.01092 2.17510 2.09717 2.08876 2.12423 2.07019 2.08334 2.08535 2.11449 2.05022 2.14565 2.08732 2.10578 2.09708 2.08032 2.08947 2.08936 2.10435 2.17967 1.87993 2.22355 2.07489 2.10280 2.10550 2.09013 2.09335 2.09971 2.07987 2.08453 2.11878 1.94276 1.94260 1.83412 1.91321 1.91478 1.91491 1.54139 -0.60851 -2.64068 0.08092 -3.06971 3.14127 0.00316 1.06932 -1.07069 3.14087 -3.13968 0.00130 0.00300 -3.13921 -3.11450 0.01776 0.02603 -3.12490 1.57567 -2.60386 -0.42287 -1.56447 0.53918 2.72017 -3.13796 0.00311 0.00221 -3.13991 3.13657 0.01219 -0.00361 -3.12799 -0.00045 -3.13735 -3.14152 0.00477 0.00321 -3.14042 3.12746 -0.01617 -3.13826 -0.00122 0.00001 3.13705 3.13657 -0.00295 -0.00137 -3.14089 -3.14083 0.00120 0.00136 -3.13980 3.14047 -0.00124 -0.00176 3.13972 0.00024 -3.14093 3.14140 0.00023 0.00057 -3.14063 -3.14091 0.00108 3.13949 -0.00146 -0.00253 3.13971 -3.13988 0.00106 0.00132 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000023 0.005257 0.001428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.816979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 17 17 18 18 20 20 20 19 7 16 10 20 16 13 16 27 7 8 9 21 22 11 23 12 24 11 12 25 26 14 15 17 28 18 29 19 30 19 31 32 33 34 1.8256 1.5103 1.4046 1.4015 1.4657 1.2579 1.4197 1.3868 1.0224 1.5089 1.4213 1.4165 1.1033 1.1011 1.4053 1.0968 1.4118 1.0957 1.4188 1.4182 1.0941 1.0939 1.4211 1.4207 1.4093 1.0968 1.4112 1.0916 1.4082 1.0935 1.4073 1.0938 1.1072 1.1073 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 10 13 13 16 7 7 8 2 2 2 6 6 21 6 6 11 6 6 12 3 3 11 8 8 10 9 9 10 5 5 14 13 13 17 13 13 18 2 2 4 14 14 19 15 15 19 1 1 17 3 3 3 32 32 33 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 20 16 27 27 8 9 9 6 21 22 21 22 22 11 23 23 12 24 24 11 12 12 10 25 25 10 26 26 14 15 15 17 28 28 18 29 29 4 5 5 19 30 30 19 31 31 17 18 18 32 33 34 33 34 34 115.3734 117.6391 127.8138 117.5354 114.6508 120.7899 120.6754 118.5346 111.9326 107.3167 102.4315 111.9308 112.1988 110.5433 121.0636 119.5932 119.3432 121.2002 119.0083 119.7842 115.221 124.6185 120.1602 119.6753 121.7074 118.6168 119.3658 119.4836 121.1504 117.4651 122.9428 119.5921 120.6538 120.1503 119.1959 119.7202 119.7089 120.5709 124.8759 107.7021 127.4196 118.8823 120.482 120.6356 119.7542 119.9402 120.3056 119.1674 119.4353 121.3973 111.3147 111.3017 105.089 109.6188 109.7067 109.7152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 20 20 10 10 10 16 16 27 27 13 13 27 27 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 23 23 6 6 24 24 3 3 12 12 3 3 11 11 5 5 15 15 5 5 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 16 16 10 10 20 20 20 13 13 13 13 16 16 16 16 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 21 22 4 5 11 12 32 33 34 14 15 14 15 2 4 2 4 2 21 22 2 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 17 28 17 28 18 29 18 29 19 30 19 30 19 31 19 31 1 18 1 18 1 17 1 88.3014 -34.8796 -151.3114 4.626 -175.8993 179.9935 0.1936 61.2539 -61.3604 179.9451 -179.9093 0.0549 0.1741 -179.8617 -178.4318 1.0256 1.4868 -179.0558 90.3866 -149.0808 -24.1301 -89.5132 31.0194 155.9701 -179.7763 0.1908 0.1257 -179.9072 179.6913 0.6795 -0.2108 -179.2226 -0.0199 -179.7542 -179.9871 0.2786 0.1882 -179.9337 179.1924 -0.9295 -179.8145 -0.072 -0.005 179.7375 179.7129 -0.1631 -0.0777 -179.9537 -179.9558 0.0682 0.0788 -179.8972 179.9339 -0.0722 -0.1026 179.8913 0.0142 -179.962 179.9904 0.0142 0.034 -179.9431 -179.9598 0.0631 179.8787 -0.0849 -0.1451 179.8912 -179.9025 0.061 0.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.61839999999984 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.085244 0.000000 11.858590 6.306549 0.000000 6.854887 2.295159 6.607217 0.000000 5.922977 2.234139 7.472614 2.359387 0.000000 9.684324 2.429049 4.150340 3.269363 4.245997 0.000000 9.274124 1.471480 5.644525 2.740256 3.607379 1.494819 0.000000 10.662386 3.300437 3.602650 4.580364 5.124124 1.407916 2.517822 0.000000 9.336273 3.235130 3.703487 3.072130 4.531621 1.402294 2.509222 2.430364 0.000000 10.962172 4.977395 1.374636 5.335839 6.268764 2.781813 4.276615 2.408574 2.403159 0.000000 11.275130 4.514906 2.318450 5.476168 6.082045 2.428996 3.795847 1.388596 2.810001 1.412024 0.000000 10.018099 4.474003 2.468888 4.286638 5.591672 2.433763 3.798294 2.816191 1.396354 1.401277 2.458295 0.000000 4.495355 3.615117 8.342260 2.986360 1.428661 5.448469 4.902713 6.386918 5.467938 7.219900 7.221519 6.418121 0.000000 3.989577 4.631351 9.280152 4.377024 2.424112 6.568001 6.030442 7.341559 6.688347 8.228384 8.143728 7.557253 1.411817 0.000000 3.991225 4.316052 8.534180 2.865616 2.482519 5.817475 5.352999 6.929768 5.527973 7.442111 7.678801 6.431232 1.407607 2.449979 0.000000 6.852627 1.381906 6.663172 1.212539 1.400968 3.123817 2.425281 4.227903 3.365383 5.373570 5.246679 4.578785 2.507423 3.747447 2.977205 0.000000 2.695395 5.939891 10.283272 5.344582 3.706780 7.785891 7.293192 8.608864 7.751672 9.295431 9.336929 8.547149 2.424194 1.394229 2.816896 4.925973 0.000000 2.696905 5.697293 9.617034 4.200169 3.743918 7.165315 6.744700 8.260897 6.778320 8.608780 8.934961 7.572343 2.420090 2.814374 1.393894 4.369387 2.442631 0.000000 1.724132 6.366652 10.421549 5.254803 4.198971 8.026588 7.580553 8.997386 7.773543 9.449782 9.674507 8.537869 2.771224 2.407678 2.409119 5.155877 1.397496 1.397772 0.000000 11.898477 7.168388 1.448813 7.035044 8.095504 5.076377 6.545816 4.824126 4.267136 2.420328 3.662910 2.873546 8.779843 9.750551 8.765848 7.284963 10.614134 9.719725 10.586212 0.000000 9.216793 2.103498 6.180050 2.462395 3.909716 2.181078 1.106539 3.393937 2.720233 4.816091 4.560100 4.086513 5.042064 6.288481 5.243483 2.578561 7.456810 6.601363 7.572580 6.920342 0.000000 10.031752 1.990627 6.153571 3.721293 4.209801 2.190961 1.106686 2.684917 3.439137 4.834103 4.062400 4.609311 5.584668 6.582273 6.189894 3.227418 7.904013 7.580563 8.320085 7.203325 1.816860 0.000000 11.084682 3.398821 4.465581 5.115512 5.334674 2.168088 2.726487 1.090811 3.418182 3.400887 2.147793 3.906954 6.689716 7.532606 7.396995 4.566262 8.864575 8.749318 9.387858 5.778009 3.706670 2.450774 0.000000 8.692073 3.279160 4.616143 2.369187 4.266792 2.163868 2.711011 3.421700 1.096078 3.400228 3.905908 2.159968 5.028082 6.349361 4.855542 3.025859 7.314007 6.066074 7.176242 4.944746 2.532978 3.769769 4.320509 0.000000 12.118825 5.351763 2.496283 6.501656 6.910308 3.426204 4.685084 2.169313 3.897029 2.165039 1.087400 3.432453 8.069941 8.891618 8.617802 6.178358 10.100521 9.860522 10.523242 3.944486 5.511873 4.772346 2.501448 4.992962 0.000000 9.961979 5.262126 2.778120 4.638478 6.108452 3.413305 4.661433 3.900766 2.153081 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22406 0.97421 1.01012 1.08546 0.92475 1.79064 1.80027 1.79825 0.22797 0.22759 0.22732 0.77322 0.89133 0.87040 0.69267 0.91050 0.84596 1.13233 0.85934 0.94672 0.88072 1.05572 1.22467 1.16248 0.24813 0.42216 0.34544 1.13228 0.85938 0.94389 0.89051 1.17716 1.20079 1.07326 0.36700 0.37787 0.23534 1.13241 0.85926 0.96766 0.83981 1.22755 1.11542 1.08373 0.41308 0.37722 0.24017 1.15909 0.83119 0.81815 0.75017 1.01958 1.11083 0.99862 0.22481 0.36489 0.20588 1.17430 0.81403 0.75360 0.34936 0.86794 0.84180 0.91557 0.00842 0.05685 -0.25646 1.17438 0.81406 0.74335 0.70960 0.74875 0.87692 0.98041 0.06869 0.13645 0.26111 1.17438 0.81403 0.75503 0.52928 0.86226 0.82269 0.93774 0.11242 0.17641 0.19252 1.17438 0.81394 0.75299 0.56972 0.87307 0.81899 0.92858 0.15104 0.18340 0.08143 1.17445 0.81400 0.78045 0.29549 0.80431 0.79165 0.94985 0.06139 0.10765 -0.10976 1.17432 0.81408 0.74983 0.53741 0.88936 0.84706 0.90645 0.17479 0.18549 0.08933 1.17427 0.81410 0.74571 0.51482 0.87320 0.85437 0.93427 0.10882 0.19841 0.16379 1.17438 0.81411 0.76671 0.28996 0.82448 0.84351 0.91055 -0.01470 0.07894 -0.18594 1.17431 0.81411 0.74861 0.53389 0.88184 0.83495 0.92685 0.13436 0.19154 0.19916 1.17431 0.81409 0.75095 0.54216 0.90535 0.84136 0.89628 0.12792 0.21245 0.06363 1.17442 0.81430 0.79979 0.11794 0.83369 0.82100 0.85142 0.09020 0.12640 0.08024 1.17436 0.81409 0.75347 0.49865 0.89553 0.83553 0.89914 0.13337 0.20360 -0.02698 1.17436 0.81405 0.75237 0.52131 0.87306 0.81602 0.93975 0.01898 0.12642 0.17003 1.17435 0.81401 0.75273 0.60523 0.82556 0.86901 0.91103 0.03933 0.16887 0.01079 1.17432 0.81428 0.75161 0.68134 0.97532 0.95173 0.72531 0.20997 0.18932 0.06723 0.50950 0.25113 0.51394 0.26254 0.51886 0.24340 0.51074 0.21333 0.51431 0.22828 0.51904 0.23253 0.48773 0.18193 0.51812 0.24621 0.50336 0.19323 0.51380 0.23264 0.51334 0.23275 0.51677 0.25790 0.51688 0.25875 0.51406 0.24097 2.2842 -0.4480 -1.0231 2.5426 -128.4081 -123.2004 -109.3425 -3.2512 15.9981 -1.4828 -8.0911 -2.8834 10.9745 -3.2512 15.9981 -1.4828 162.3829 61.8116 -64.3168 36.7107 -0.7973 -16.6063 51.8802 14.1642 -28.2022 -44.4298 -11912.6476 -1217.9145 -1264.5505 -728.5028 1031.5398 -525.9679 312.3304 519.1173 333.8068 -2104.2589 -1913.7845 -420.5287 101.5196 237.7227 -205.4795 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 0 277.61839999999984 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266014 0.000000 12.467556 6.463610 0.000000 7.059735 2.361361 6.920469 0.000000 6.057828 2.254098 7.755959 2.371856 0.000000 10.029967 2.502060 4.239362 3.434170 4.378549 0.000000 9.493222 1.510341 5.747843 2.792665 3.650028 1.508886 0.000000 11.021294 3.364494 3.680745 4.756663 5.273164 1.421274 2.548000 0.000000 9.798648 3.351700 3.759119 3.319916 4.729186 1.416486 2.542434 2.439229 0.000000 11.512453 5.107443 1.401496 5.625025 6.517693 2.841110 4.349991 2.441724 2.442939 0.000000 11.721103 4.600981 2.381548 5.702758 6.276463 2.460895 3.843050 1.405283 2.823320 1.418798 0.000000 10.572634 4.597092 2.496744 4.568921 5.827624 2.464018 3.845660 2.827054 1.411769 1.418177 2.458873 0.000000 4.639589 3.640688 8.694127 3.024133 1.419679 5.608306 4.955470 6.560140 5.718986 7.530825 7.456755 6.726407 0.000000 4.107289 4.639431 9.620784 4.421634 2.428205 6.711317 6.074299 7.494732 6.923906 8.522342 8.359627 7.851140 1.421145 0.000000 4.117479 4.399596 8.976241 2.943348 2.495529 6.045826 5.459922 7.173063 5.860613 7.843516 7.993592 6.834269 1.420737 2.456068 0.000000 7.031130 1.404646 6.930466 1.257911 1.386823 3.259552 2.464214 4.366655 3.573520 5.613823 5.427934 4.813043 2.520506 3.756497 3.044070 0.000000 2.796670 5.978910 10.692072 5.424726 3.730905 7.971934 7.370124 8.802899 8.042832 9.652375 9.603138 8.908882 2.459249 1.409266 2.841344 4.969837 0.000000 2.799696 5.791860 10.115316 4.301541 3.769334 7.418749 6.870570 8.529480 7.146283 9.057659 9.285301 8.025843 2.449094 2.822186 1.411230 4.451566 2.455219 0.000000 1.825581 6.443706 10.902671 5.356900 4.232417 8.261610 7.693478 9.244686 8.121925 9.876979 10.002897 8.969820 2.814011 2.426101 2.437872 5.229701 1.408153 1.407279 0.000000 12.555875 7.315246 1.465709 7.334162 8.374654 5.146758 6.627407 4.893477 4.300861 2.453236 3.725766 2.890109 9.144804 10.114678 9.224624 7.543781 11.059286 10.250889 11.107296 0.000000 9.371014 2.119070 6.261074 2.411889 3.881499 2.176602 1.103319 3.420062 2.717217 4.871487 4.598743 4.105606 5.025131 6.274238 5.272741 2.546314 7.475845 6.655531 7.620336 6.968722 0.000000 10.245469 2.051738 6.231199 3.752927 4.281599 2.178230 1.101124 2.700669 3.435405 4.874939 4.090357 4.618576 5.650404 6.647856 6.290231 3.268117 7.992639 7.696063 8.431861 7.257605 1.811749 0.000000 11.383915 3.441233 4.546164 5.257838 5.454959 2.182352 2.756665 1.096807 3.434991 3.433346 2.165277 3.923855 6.820790 7.641639 7.592395 4.670561 9.006372 8.963467 9.579361 5.854685 3.745409 2.484460 0.000000 9.165852 3.404787 4.662557 2.628604 4.463044 2.170809 2.738795 3.430769 1.095739 3.437005 3.918979 2.174985 5.287675 6.596920 5.199539 3.239900 7.620431 6.446716 7.538076 4.963039 2.513410 3.761620 4.338639 0.000000 12.565757 5.430127 2.558540 6.726979 7.104725 3.461052 4.734323 2.188141 3.917125 2.167234 1.094073 3.439767 8.304066 9.105674 8.932259 6.354251 10.364209 10.211453 10.851320 4.021395 5.558651 4.807305 2.517918 5.012807 0.000000 10.586744 5.396103 2.788700 4.934146 6.363704 3.447547 4.711856 3.920832 2.170200 2.193791 3.457029 1.093871 7.087167 8.239067 6.998405 5.377047 9.175806 8.078982 9.088444 2.587455 4.798643 5.564853 5.017639 2.494483 4.349657 0.000000 6.559856 2.277548 7.856307 3.218985 1.022361 4.514350 3.784367 5.170297 5.103834 6.639220 6.204706 6.153206 2.098258 2.572291 3.392188 2.037454 3.978453 4.546998 4.763616 8.615307 4.246622 4.207760 5.171882 5.036287 6.916730 6.807132 0.000000 4.963927 4.605706 9.652015 4.930698 2.645185 6.748386 6.105000 7.356373 7.148888 8.565278 8.241871 8.059039 2.188257 1.096817 3.452175 4.030219 2.167262 3.918987 3.418462 10.277262 6.467853 6.537394 7.365800 6.975568 8.888695 8.560474 2.341551 0.000000 4.979193 4.159030 8.474412 2.225693 2.744560 5.514067 4.962540 6.756998 5.189295 7.319638 7.564291 6.196163 2.178838 3.444384 1.091612 2.755710 3.932941 2.179498 3.431320 8.661242 4.610213 5.869050 7.268105 4.400466 8.564921 6.300044 3.754443 4.353845 0.000000 2.928877 6.812117 11.474248 6.460898 4.605513 8.848492 8.252597 9.585273 8.983491 10.473696 10.367475 9.812016 3.451849 2.178369 3.934856 5.913749 1.093523 3.445395 2.178998 11.872904 8.428831 8.809474 9.722327 8.622350 11.064563 10.103271 4.672391 2.499046 5.026458 0.000000 2.928451 6.524031 10.512629 4.737919 4.663940 7.956275 7.455331 9.142030 7.528075 9.491774 9.846469 8.359810 3.441448 3.916013 2.174616 5.135364 3.443575 1.093849 2.174968 10.515165 7.112791 8.333440 9.656572 6.721928 10.815015 8.285784 5.517741 5.012800 2.512377 4.345167 0.000000 11.691388 7.118484 2.134037 6.940624 7.895095 5.200535 6.622932 5.125534 4.228059 2.777711 4.096260 2.877581 8.530171 9.458257 8.550083 7.171860 10.314566 9.487734 10.314211 1.107246 6.944813 7.370251 6.126676 4.756208 4.520484 2.383374 8.187208 9.675795 8.034145 11.114261 9.727776 0.000000 12.792729 7.465650 2.133916 7.285130 8.611520 5.198892 6.622148 5.124661 4.225225 2.778290 4.096490 2.876413 9.381088 10.458093 9.342247 7.650392 11.396476 10.381395 11.346386 1.107298 6.805157 7.267196 6.125930 4.757974 4.519796 2.381569 8.940992 10.695598 8.668142 12.272270 10.563008 1.809813 0.000000 13.451350 8.300251 2.048619 8.409776 9.355777 6.124715 7.623283 5.713460 5.366430 3.328020 4.429805 3.962012 10.119511 11.030360 10.230878 8.574346 11.959833 11.226239 12.036679 1.099705 8.012152 8.193361 6.594721 6.059063 4.483898 3.681392 9.546041 11.152206 9.702748 12.733487 11.495113 1.804588 1.804725 0.000000 0.6357632 0.0961236 0.0892439 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9327 LenP2D= 29462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 212 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.94861785993 -1318.95054969045 -0.001931830513 -1319.17139207848 -0.220842388032 -1319.17236087753 -0.000968799046 -1319.28051189201 -0.108151014484 -1319.28963491300 -0.009123020986 -1319.29036223691 -0.000727323910 -1319.29050586135 -0.000143624440 -1319.29051727537 -0.000011414027 -1319.29069690155 -0.000179626176 -1319.29069676742 0.000000134132 -1319.29069712035 -0.000000352930 -1319.29069720671 -0.000000086365 -1319.29069723195 -0.000000025242 -1319.29069723353 -0.000000001576 -1319.29069723365 -0.000000000116 -1319.29069723364 0.000000000007 -1319.29069723363 0.000000000008 -1319.29069723 18 1.314847355718e+03 -6.109719863467e+03 1.970001853540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.98658950e-01 -1.76238686e-01 -4.02505958e-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 17 8 8 8 7 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 -0.037807753 -0.017026941 0.024055813 -0.008256065 -0.005191487 -0.016842658 0.009759759 -0.007260843 -0.001152072 0.004505710 0.021169721 0.060854254 -0.003085565 0.001100733 0.011984700 -0.001961871 0.009422913 -0.002264402 0.001388900 0.010452693 -0.007396489 -0.000687377 0.002563217 -0.007453415 -0.006277450 0.006109228 0.007970083 0.004972895 -0.001672521 -0.011310822 -0.001389431 -0.000042773 -0.000013657 0.000747834 -0.002645932 0.004134443 0.013774086 0.004333726 -0.014663389 0.002807312 0.001555312 -0.000676799 0.009671125 0.008622214 0.007327127 -0.018110998 -0.026268473 -0.059071833 -0.004124630 -0.004268437 -0.005193969 -0.001355045 0.000490807 0.004318379 0.018682592 0.008746144 -0.010841816 0.009413465 -0.005802464 -0.007834671 0.001336445 -0.001194741 -0.000364340 0.005736398 0.001303612 0.005223580 -0.000432455 0.001750325 -0.003635012 0.001097973 0.000541912 -0.001258522 0.003387353 -0.002355683 -0.000980616 0.000659264 -0.001583375 0.005992174 0.002790578 0.002999698 0.003726671 0.001393035 -0.000731608 -0.005212395 -0.002410033 -0.002574890 -0.003030881 -0.001746281 -0.001294199 -0.000438440 -0.000621710 0.000113303 0.001633209 -0.005343660 -0.003674176 0.006400414 0.000899561 0.004349664 0.008024435 0.000586040 -0.002036681 0.007990914 0.060854254 0.011815911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.30584019831 -1319.30587799023 -0.000037791919 -1319.30587781066 0.000000179575 -1319.30587815773 -0.000000347070 -1319.30587819310 -0.000000035373 -1319.30587820789 -0.000000014794 -1319.30587820817 -0.000000000276 -1319.30587820818 -0.000000000014 -1319.30587820822 -0.000000000040 -1319.30587821 9 1.313864363282e+03 -6.046131955382e+03 1.938746223528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700508 -18.805367 -18.798376 -18.759051 -14.055319 -10.057348 -9.971388 -9.970025 -9.965538 -9.960350 -9.955509 -9.926428 -9.925902 -9.922861 -9.915236 -9.914915 -9.914090 -9.911664 -9.911203 -9.908374 -9.179523 -7.005267 -6.991525 -6.991273 -1.014599 -0.973982 -0.933661 -0.882011 -0.807888 -0.783561 -0.760061 -0.712768 -0.695736 -0.686117 -0.680578 -0.654972 -0.619168 -0.587404 -0.569202 -0.559417 -0.535492 -0.525982 -0.506641 -0.485731 -0.478113 -0.443289 -0.440768 -0.435110 -0.421742 -0.417546 -0.412551 -0.407678 -0.402680 -0.397545 -0.392014 -0.384165 -0.380709 -0.365619 -0.357677 -0.344472 -0.341900 -0.339009 -0.327291 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2.180841 2.116112 2.393272 2.685064 2.396764 3.108779 2.572418 2.584711 2.866537 1.995898 2.475144 2.333609 3.093077 2.607618 2.772968 2.604879 2.791534 2.650483 2.663676 2.659999 2.689415 2.591701 2.720380 2.730690 2.926786 2.844560 2.684696 2.737376 2.718305 2.988826 2.859697 2.945447 2.961356 2.957421 2.983457 2.994181 2.783828 2.548132 3.009156 2.713488 3.033851 2.991393 3.166459 2.759993 2.758873 2.773780 2.737029 2.804505 2.808915 2.735074 3.011105 2.748666 2.986897 3.131927 3.495304 3.123760 5.066957 5.222193 5.365895 16.519522 16.515758 16.580073 34.859227 57.408966 57.408221 57.395290 57.392164 57.408093 57.408411 57.407609 57.407965 57.398566 57.392889 57.387023 57.396122 57.397393 57.382519 57.382480 80.072586 105.846151 105.844181 105.841691 561.916725 1.313864363282D+03 PT2312.100S 2018-04-18T19:20:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N C C C C C C C C C C C C C C C H H H H H 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203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70051 -18.80537 -18.79838 -18.75905 -14.05532 -10.05735 -9.97139 -9.97003 -9.96554 -9.96035 -9.95551 -9.92643 -9.92590 -9.92286 -9.91524 -9.91491 -9.91409 -9.91166 -9.91120 -9.90837 -9.17952 -7.00527 -6.99152 -6.99127 -1.01460 -0.97398 -0.93366 -0.88201 -0.80789 -0.78356 -0.76006 -0.71277 -0.69574 -0.68612 -0.68058 -0.65497 -0.61917 -0.58740 -0.56920 -0.55942 -0.53549 -0.52598 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97454 1.01046 1.08703 0.92843 1.78866 1.80039 1.79854 0.22856 0.22791 0.22770 0.74231 0.88889 0.86897 0.70329 0.93523 0.88521 1.13241 0.85929 0.94983 0.89653 1.03825 1.22606 1.14712 0.26117 0.43616 0.35239 1.13233 0.85936 0.94570 0.90100 1.16145 1.20638 1.06098 0.36387 0.39298 0.24079 1.13251 0.85920 0.97086 0.86073 1.23301 1.10497 1.04952 0.43027 0.38650 0.25994 1.15907 0.83120 0.82008 0.73847 1.01779 1.11090 1.01057 0.20230 0.35617 0.21288 1.17435 0.81407 0.75349 0.36995 0.86027 0.83366 0.90968 -0.01440 0.07603 -0.24606 1.17441 0.81407 0.74277 0.71657 0.74467 0.86348 0.98163 0.06413 0.13893 0.24661 1.17442 0.81406 0.75475 0.54307 0.85906 0.81141 0.93431 0.10918 0.18016 0.18294 1.17441 0.81398 0.75340 0.58003 0.86867 0.80863 0.92689 0.15389 0.19330 0.09056 1.17449 0.81403 0.77842 0.31977 0.79043 0.78559 0.94608 0.06301 0.11815 -0.11532 1.17434 0.81411 0.74937 0.54617 0.88657 0.83794 0.90398 0.16576 0.18991 0.08543 1.17431 0.81413 0.74640 0.52634 0.86778 0.84171 0.92888 0.10300 0.19929 0.15191 1.17439 0.81414 0.76638 0.29614 0.81925 0.84242 0.91026 -0.02195 0.07972 -0.17069 1.17434 0.81413 0.74810 0.54675 0.87873 0.83113 0.91757 0.13329 0.19342 0.19444 1.17434 0.81410 0.75198 0.54873 0.90027 0.83733 0.88899 0.12736 0.21671 0.07885 1.17450 0.81432 0.80064 0.14023 0.82258 0.81113 0.83709 0.09746 0.13655 0.07767 1.17438 0.81412 0.75445 0.51308 0.89218 0.83132 0.89222 0.12083 0.20505 -0.01354 1.17439 0.81408 0.75374 0.53154 0.86905 0.81013 0.93502 0.01168 0.12975 0.16564 1.17448 0.81402 0.74862 0.64445 0.78618 0.85574 0.89586 0.03519 0.16311 0.00229 1.17435 0.81432 0.74843 0.68799 0.96859 0.95154 0.71485 0.21487 0.19516 0.06804 0.50888 0.24737 0.51506 0.26015 0.51578 0.24969 0.51175 0.22188 0.51145 0.23703 0.51534 0.24224 0.48952 0.17848 0.51437 0.25546 0.50532 0.19008 0.51161 0.23324 0.51130 0.23463 0.51154 0.26457 0.51157 0.26568 0.51290 0.24070 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 Cl O O O N 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 -0.063979 -0.299219 -0.264843 -0.287511 -0.459438 0.468974 -0.487278 -0.363366 -0.363762 0.325356 -0.353571 -0.353740 0.489946 -0.431907 -0.338672 0.287825 -0.184095 -0.195014 -0.119950 -0.538150 0.243748 0.224782 0.234530 0.266374 0.251515 0.242429 0.331995 0.230168 0.304605 0.255148 0.254065 0.223887 0.222748 0.246400 0.00000 1.08063359e+00 -1.63813684e-01 -4.55800950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7467 -0.4164 -1.1585 3.0100 -130.7637 -124.2245 -109.4125 -3.5058 17.9165 -1.4540 -9.2968 -2.7576 12.0544 -3.5058 17.9165 -1.4540 217.7061 61.4448 -59.8730 43.2833 3.6440 -11.3176 61.0718 13.8502 -27.9779 -48.9740 -13256.0816 -1173.9301 -1227.5601 -783.6599 1172.1729 -518.0574 280.9535 530.3405 302.6557 -2299.7415 -2062.6354 -403.5979 92.3243 250.7359 -210.7946 0 -1319.3058782 4.242E-9 3.176E-5 -6.911941,-2.0501934,8.9621344,-2.6064433,13.3204978,-1.0810003 C01 [X(C15H14Cl1N1O3)] 1.0806336 -0.1638137 -0.4558009 @ 0.000005555 0.000006932 0.000001674 -0.000069135 -0.000036331 -0.000091003 0.000010096 -0.000020652 0.000002170 -0.000050925 -0.000003162 0.000073772 -0.000090450 -0.000022310 0.000093693 -0.000030293 0.000006679 0.000001149 0.000131558 0.000047113 0.000036656 0.000024285 -0.000030221 0.000010820 0.000030891 -0.000005903 0.000030171 0.000015330 -0.000003567 -0.000016103 -0.000046251 0.000032414 0.000015186 -0.000030275 0.000034261 -0.000026186 0.000065780 0.000022145 -0.000033951 -0.000048309 -0.000019838 0.000033655 -0.000015377 0.000000717 0.000005870 0.000000059 -0.000009338 -0.000068672 0.000065384 0.000034022 -0.000022287 0.000040799 0.000007378 -0.000061672 -0.000020935 -0.000002248 0.000027041 0.000015761 -0.000001782 -0.000012070 -0.000000127 -0.000014948 -0.000003516 0.000005035 -0.000012364 0.000003343 -0.000000981 -0.000003422 -0.000004386 0.000007232 -0.000002240 -0.000006765 0.000009033 -0.000011875 -0.000002895 -0.000006299 0.000002291 0.000003488 0.000013632 -0.000003229 -0.000013608 -0.000008813 -0.000007352 -0.000001118 0.000000300 0.000004409 0.000009491 -0.000008558 -0.000006499 -0.000007684 -0.000001041 0.000008987 0.000017337 -0.000014063 0.000000607 0.000002948 -0.000002787 0.000008828 0.000005902 0.000003891 0.000000499 -0.000002449 277.61839999999984 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000298761 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000298761-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 000298761 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 16 14 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 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 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 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 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| 0.000192 0.000052 0.077325 0.026328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.740715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.2154636821 236 548 236 76 76 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 34 34 34 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 0 277.61839999999984 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.266014 0.000000 12.467557 6.463610 0.000000 7.059735 2.361361 6.920470 0.000000 6.057828 2.254099 7.755960 2.371857 0.000000 10.029967 2.502060 4.239362 3.434171 4.378550 0.000000 9.493223 1.510341 5.747843 2.792665 3.650029 1.508886 0.000000 11.021294 3.364494 3.680745 4.756664 5.273164 1.421274 2.547999 0.000000 9.798647 3.351699 3.759120 3.319915 4.729186 1.416486 2.542434 2.439229 0.000000 11.512453 5.107443 1.401496 5.625025 6.517693 2.841110 4.349991 2.441725 2.442939 0.000000 11.721103 4.600980 2.381549 5.702758 6.276463 2.460894 3.843050 1.405282 2.823320 1.418799 0.000000 10.572635 4.597092 2.496745 4.568921 5.827625 2.464018 3.845659 2.827054 1.411769 1.418177 2.458873 0.000000 4.639588 3.640689 8.694128 3.024133 1.419679 5.608307 4.955471 6.560140 5.718986 7.530826 7.456755 6.726407 0.000000 4.107289 4.639432 9.620784 4.421634 2.428204 6.711317 6.074300 7.494732 6.923906 8.522342 8.359627 7.851140 1.421145 0.000000 4.117478 4.399596 8.976242 2.943348 2.495529 6.045827 5.459923 7.173063 5.860613 7.843516 7.993592 6.834270 1.420737 2.456068 0.000000 7.031130 1.404646 6.930467 1.257912 1.386823 3.259553 2.464214 4.366655 3.573520 5.613824 5.427934 4.813044 2.520506 3.756496 3.044071 0.000000 2.796670 5.978910 10.692072 5.424726 3.730904 7.971934 7.370124 8.802899 8.042831 9.652375 9.603138 8.908882 2.459249 1.409266 2.841343 4.969836 0.000000 2.799696 5.791860 10.115317 4.301541 3.769334 7.418749 6.870571 8.529481 7.146283 9.057659 9.285301 8.025844 2.449094 2.822186 1.411229 4.451566 2.455219 0.000000 1.825580 6.443706 10.902671 5.356900 4.232416 8.261610 7.693479 9.244687 8.121925 9.876979 10.002897 8.969821 2.814010 2.426101 2.437872 5.229701 1.408153 1.407279 0.000000 12.555875 7.315246 1.465709 7.334162 8.374655 5.146758 6.627406 4.893478 4.300862 2.453236 3.725767 2.890109 9.144804 10.114678 9.224624 7.543782 11.059286 10.250890 11.107297 0.000000 9.371013 2.119069 6.261074 2.411890 3.881499 2.176603 1.103319 3.420063 2.717217 4.871488 4.598743 4.105606 5.025131 6.274237 5.272742 2.546314 7.475845 6.655530 7.620336 6.968722 0.000000 10.245469 2.051738 6.231199 3.752928 4.281599 2.178230 1.101123 2.700669 3.435405 4.874939 4.090356 4.618575 5.650404 6.647856 6.290231 3.268117 7.992639 7.696064 8.431861 7.257605 1.811749 0.000000 11.383915 3.441233 4.546164 5.257839 5.454959 2.182351 2.756665 1.096807 3.434991 3.433347 2.165277 3.923855 6.820790 7.641639 7.592396 4.670562 9.006371 8.963467 9.579361 5.854686 3.745409 2.484459 0.000000 9.165852 3.404786 4.662557 2.628604 4.463045 2.170809 2.738795 3.430769 1.095738 3.437005 3.918979 2.174985 5.287675 6.596921 5.199540 3.239901 7.620431 6.446717 7.538077 4.963039 2.513410 3.761620 4.338639 0.000000 12.565757 5.430127 2.558540 6.726979 7.104725 3.461052 4.734322 2.188141 3.917126 2.167234 1.094074 3.439767 8.304067 9.105673 8.932260 6.354252 10.364208 10.211454 10.851320 4.021396 5.558651 4.807304 2.517918 5.012807 0.000000 10.586744 5.396103 2.788700 4.934147 6.363705 3.447547 4.711856 3.920832 2.170201 2.193790 3.457029 1.093872 7.087168 8.239067 6.998406 5.377048 9.175806 8.078983 9.088445 2.587455 4.798644 5.564853 5.017639 2.494484 4.349657 0.000000 6.559856 2.277548 7.856308 3.218985 1.022361 4.514350 3.784368 5.170298 5.103834 6.639219 6.204706 6.153207 2.098258 2.572291 3.392188 2.037454 3.978453 4.546998 4.763616 8.615307 4.246622 4.207760 5.171882 5.036287 6.916730 6.807133 0.000000 4.963927 4.605707 9.652016 4.930698 2.645184 6.748386 6.105000 7.356373 7.148888 8.565278 8.241871 8.059039 2.188257 1.096816 3.452175 4.030219 2.167261 3.918987 3.418462 10.277262 6.467852 6.537394 7.365800 6.975568 8.888695 8.560475 2.341551 0.000000 4.979192 4.159030 8.474412 2.225693 2.744560 5.514068 4.962540 6.756998 5.189295 7.319637 7.564291 6.196163 2.178837 3.444383 1.091612 2.755709 3.932940 2.179498 3.431320 8.661242 4.610212 5.869049 7.268104 4.400466 8.564921 6.300045 3.754442 4.353844 0.000000 2.928877 6.812117 11.474248 6.460898 4.605513 8.848493 8.252598 9.585273 8.983491 10.473696 10.367475 9.812016 3.451849 2.178370 3.934856 5.913749 1.093524 3.445395 2.178997 11.872904 8.428831 8.809474 9.722327 8.622350 11.064563 10.103271 4.672392 2.499046 5.026458 0.000000 2.928451 6.524031 10.512629 4.737919 4.663939 7.956275 7.455331 9.142030 7.528075 9.491774 9.846468 8.359810 3.441448 3.916013 2.174615 5.135364 3.443575 1.093849 2.174969 10.515165 7.112791 8.333440 9.656572 6.721929 10.815015 8.285784 5.517741 5.012800 2.512377 4.345166 0.000000 11.691388 7.118484 2.134037 6.940624 7.895095 5.200535 6.622932 5.125534 4.228060 2.777711 4.096260 2.877581 8.530171 9.458257 8.550083 7.171861 10.314566 9.487734 10.314211 1.107246 6.944813 7.370250 6.126676 4.756208 4.520485 2.383373 8.187207 9.675796 8.034144 11.114261 9.727775 0.000000 12.792728 7.465649 2.133917 7.285130 8.611520 5.198892 6.622148 5.124662 4.225226 2.778290 4.096491 2.876412 9.381088 10.458093 9.342247 7.650393 11.396476 10.381395 11.346386 1.107298 6.805158 7.267196 6.125931 4.757973 4.519796 2.381568 8.940992 10.695599 8.668141 12.272270 10.563008 1.809813 0.000000 13.451350 8.300251 2.048619 8.409776 9.355777 6.124716 7.623283 5.713461 5.366431 3.328020 4.429806 3.962013 10.119512 11.030360 10.230878 8.574347 11.959833 11.226240 12.036680 1.099705 8.012153 8.193361 6.594721 6.059063 4.483899 3.681392 9.546042 11.152207 9.702748 12.733487 11.495113 1.804589 1.804725 0.000000 C15H14ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:20,8,9,17,18,14,15,11,12,7,6,19,13,10,16,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34ClOOO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s3;s8s10;s9s10;s5;s13;s13;s2s4s5;s14;s15;s1s17s18;s3;s7;s7;s8;s9;s11;s12;s5;s14;s15;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357632 0.0961236 0.0892439 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= 11628 NPrTT= 59114 LenC2= 9327 LenP2D= 29462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.97635236343 -1318.91553812173 0.060814241701 -1319.15985614020 -0.244318018477 -1319.19936932382 -0.039513183616 -1319.30016660951 -0.100797285694 -1319.30464920576 -0.004482596248 -1319.30562725213 -0.000978046366 -1319.30576149875 -0.000134246623 -1319.30577795316 -0.000016454407 -1319.30583882280 -0.000060869640 -1319.30583911986 -0.000000297058 -1319.30583929607 -0.000000176218 -1319.30583957887 -0.000000282797 -1319.30583962643 -0.000000047562 -1319.30583962871 -0.000000002273 -1319.30583962893 -0.000000000228 -1319.30583962894 -0.000000000006 -1319.30583962895 -0.000000000012 -1319.30583963 18 1.313864433992e+03 -6.046131807683e+03 1.938746070380e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728739. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.65D+02 1.00D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D+02 2.08D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.66D-01 1.35D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 8.81D-04 5.51D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.41D-07 3.72D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.75D-11 3.27D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.76D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.425 12.705 169.063 6.161 21.680 146.294 422.589 30.977 314.285 23.041 70.424 311.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2938.300S 2018-04-18T19:33:05.000+02:00 -100.70052 -18.80536 -18.79837 -18.75906 -14.05533 -10.05734 -9.97138 -9.97004 -9.96555 -9.96034 -9.95550 -9.92644 -9.92591 -9.92287 -9.91525 -9.91490 -9.91408 -9.91165 -9.91119 -9.90837 -9.17953 -7.00528 -6.99154 -6.99128 -1.01460 -0.97398 -0.93366 -0.88202 -0.80790 -0.78356 -0.76007 -0.71277 -0.69574 -0.68611 -0.68058 -0.65497 -0.61917 -0.58741 -0.56920 -0.55941 -0.53549 -0.52598 -0.50665 -0.48573 -0.47811 -0.44329 -0.44077 -0.43511 -0.42174 -0.41754 -0.41255 -0.40768 -0.40268 -0.39754 -0.39201 -0.38416 -0.38071 -0.36562 -0.35768 -0.34448 -0.34190 -0.33901 -0.32729 -0.32379 -0.31041 -0.30788 -0.28397 -0.28036 -0.26719 -0.26225 -0.25726 -0.24233 -0.23859 -0.23320 -0.20145 -0.19795 -0.05404 -0.05330 -0.04473 -0.04193 -0.01312 -0.00227 0.03905 0.05013 0.06047 0.08527 0.09082 0.09220 0.09455 0.10068 0.10492 0.12915 0.13899 0.14380 0.14505 0.14879 0.15121 0.15698 0.15951 0.16414 0.16601 0.17846 0.18210 0.19400 0.20214 0.21311 0.21470 0.22512 0.22659 0.24911 0.25429 0.26159 0.26986 0.27930 0.28288 0.28817 0.29063 0.29701 0.29855 0.30228 0.31021 0.32013 0.32188 0.33319 0.33427 0.34483 0.34774 0.35227 0.35837 0.36303 0.36749 0.37751 0.38416 0.38697 0.38855 0.39626 0.39690 0.40187 0.40863 0.41137 0.41780 0.42600 0.42996 0.43356 0.44028 0.45401 0.46470 0.48125 0.48397 0.49428 0.51045 0.51543 0.52466 0.56016 0.58141 0.59943 0.60510 0.60930 0.61746 0.61889 0.64115 0.64254 0.65929 0.67923 0.68142 0.69071 0.72247 0.72912 0.74883 0.77110 0.77426 0.77562 0.78992 0.79907 0.81197 0.83028 0.84342 0.85751 0.87852 0.89169 0.89926 0.91775 0.93542 0.95234 0.95434 0.96855 0.99199 1.00259 1.02483 1.02632 1.04215 1.04540 1.07057 1.08482 1.09614 1.10753 1.11987 1.14618 1.16457 1.18364 1.20204 1.25594 1.28233 1.30466 1.34386 1.36419 1.42887 1.45162 1.48815 1.69228 1.74136 1.78038 5.87728 5.90839 5.91195 8.80698 22.25016 22.29405 22.37810 22.50702 22.51241 22.51641 22.55875 22.56889 22.58237 22.61112 22.64963 22.67776 22.70269 22.75924 22.77707 31.48413 41.51632 41.53607 41.55305 217.70849 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 Cl O O O N 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 -0.063968 -0.299322 -0.264912 -0.287619 -0.459322 0.469344 -0.487298 -0.363425 -0.364064 0.325600 -0.353571 -0.353830 0.489639 -0.431919 -0.338423 0.288074 -0.183964 -0.195053 -0.119993 -0.538106 0.243708 0.224747 0.234535 0.266353 0.251522 0.242393 0.331989 0.230149 0.304553 0.255120 0.254091 0.223844 0.222717 0.246411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O O N C C C C C C C C C C C C C C C -0.063968 -0.299322 -0.264912 -0.287619 -0.127333 0.469344 -0.018843 -0.128890 -0.097711 0.325600 -0.102049 -0.111437 0.489639 -0.201770 -0.033870 0.288074 0.071156 0.059038 -0.119993 0.154866 0.00000 -1.10035312e+00 -9.60812202e-02 -4.26723851e-01 2.76425097e+02 1.27051814e+01 1.69062730e+02 6.16074111e+00 2.16804183e+01 1.46294194e+02 -10.4300 -3.2531 -0.5358 0.0006 0.0011 0.0019 14.6789 28.6743 33.4961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5589 28.6270 33.4118 49.0507 80.3525 83.4440 93.5036 127.3337 151.4159 190.0526 207.5975 229.0133 234.3093 267.4322 285.7785 329.5950 347.6336 365.5880 381.9934 412.7504 415.3979 429.3201 473.5904 505.4441 506.8905 559.7171 618.6518 632.3178 636.3566 654.1427 677.8213 697.0683 703.1006 706.6324 746.8095 804.1055 813.9647 821.4406 823.1046 840.9843 846.1219 877.6895 937.5354 952.8086 961.2213 966.2162 974.0117 982.6459 988.9193 994.9386 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