Gaussian 09 GINC-KIMIK2071 CBGUSER 000280584 EM64L-G09RevD.01 24-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 273.62969999999984 0 1 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18947.inp" -scrdir="/scratch/" chk=000280584.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 000280584 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 14 18 5 8 14 6 9 7 10 8 11 13 12 21 15 22 16 23 15 18 17 24 19 25 17 26 27 20 28 29 30 31 32 1.7694 1.2143 1.2071 1.4465 1.44 1.4306 1.4334 1.3931 1.4561 1.3915 1.438 1.3912 1.3947 1.4017 1.0941 1.3981 1.0884 1.399 1.0891 1.4067 1.4998 1.4004 1.0854 1.4924 1.0946 1.4005 1.089 1.0911 1.518 1.101 1.1016 1.1051 1.1106 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 6 5 5 7 6 6 8 4 4 7 5 5 12 6 6 15 7 7 16 9 9 15 8 8 17 2 2 4 10 10 12 11 11 17 13 13 16 3 3 12 14 14 14 28 28 29 1 1 1 18 18 31 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 8 14 14 6 9 9 7 10 10 8 11 11 7 13 13 12 21 21 15 22 22 16 23 23 15 18 18 17 24 24 4 19 19 12 25 25 17 26 26 16 27 27 12 20 20 28 29 30 29 30 30 18 31 32 31 32 32 106.8975 122.7821 130.3184 109.2459 129.2215 121.5323 107.219 119.9852 132.7957 107.7488 131.7965 120.454 108.8853 130.6355 120.4762 117.5317 120.2482 122.2181 118.5365 120.7094 120.7536 118.691 120.4303 120.8787 121.2565 121.4609 117.2789 117.9793 122.4975 119.5221 118.4413 123.3569 118.1983 121.1546 119.9893 118.8544 120.6562 119.6948 119.6489 121.7397 118.9415 119.3188 122.0404 122.1837 115.7673 112.8989 112.0155 109.8557 108.0611 106.9348 106.7666 109.8888 108.4654 108.5915 111.0071 111.3328 107.4586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 5 5 14 14 5 5 8 8 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 4 4 7 7 5 5 21 21 6 6 22 22 7 7 23 23 9 9 18 18 9 9 15 15 8 8 24 24 2 2 2 4 4 4 11 11 26 26 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 5 5 5 5 8 8 8 8 14 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 6 9 6 9 7 13 7 13 2 19 2 19 7 10 7 10 12 21 12 21 8 11 8 11 15 22 15 22 4 13 4 13 16 23 16 23 17 24 17 24 15 18 15 18 12 25 12 25 17 26 17 26 10 25 10 25 3 20 3 20 16 27 16 27 28 29 30 28 29 30 13 27 13 27 1 31 32 1 31 32 0.5865 -179.6244 -178.9539 0.8352 -0.5698 178.7841 178.9234 -1.7227 -3.9177 175.425 176.659 -3.9983 -0.3782 179.5223 179.8135 -0.286 -179.7534 -0.2526 0.013 179.5137 0.0216 -179.6994 -179.8609 0.418 0.0752 -179.6769 179.9457 0.1936 0.3437 -179.0874 -179.8976 0.6713 179.4718 -0.4681 -0.22 179.8402 -179.9357 -0.3334 -0.6451 178.9573 0.4669 179.749 -179.0233 0.2588 0.4016 -179.1212 -179.8464 0.6309 -0.2286 179.9038 179.711 -0.1566 -0.6913 178.8368 179.9977 -0.4743 -156.0669 24.9758 23.2426 -155.7146 0.1986 -179.8631 -179.416 0.5224 -122.6168 115.1195 -3.3601 58.0752 -64.1885 177.3319 0.246 -179.6922 -179.8863 0.1755 -7.3271 112.6548 -127.6763 171.6285 -68.3896 51.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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= 11026 NPrTT= 56400 LenC2= 9569 LenP2D= 31166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.54D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00585 0.00936 0.01161 0.01391 0.01571 0.01605 0.01666 0.01721 0.01760 0.01823 0.02013 0.02033 0.02057 0.02083 0.02093 0.02098 0.02128 0.02142 0.02150 0.02157 0.02168 0.02504 0.03499 0.03726 0.06806 0.07163 0.07203 0.07791 0.14449 0.15439 0.15993 0.16000 0.16000 0.16000 0.16003 0.16016 0.16038 0.16052 0.16118 0.16732 0.21981 0.22359 0.22552 0.23120 0.23148 0.23693 0.24567 0.24673 0.24949 0.25000 0.25015 0.25033 0.25174 0.26576 0.28549 0.31375 0.32414 0.32444 0.32821 0.33118 0.33208 0.33248 0.33610 0.33767 0.34288 0.34406 0.34693 0.34923 0.34951 0.35022 0.35293 0.35997 0.38136 0.38659 0.39298 0.41870 0.42058 0.43113 0.43356 0.45077 0.45578 0.46049 0.46217 0.46419 0.46721 0.48912 0.76157 0.87414 0.99521 RFO step: Lambda=-4.85675699D-07. 1 2 0.00048320 0.00000018 0.00000079 0.00000077 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 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 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 3.51144 2.38604 2.37914 2.72529 2.72732 2.68747 2.70049 2.65961 2.75043 2.67201 2.71193 2.66784 2.66893 2.68707 2.05830 2.65257 2.06907 2.66300 2.06943 2.69709 2.84168 2.67178 2.05751 2.86788 2.06824 2.67941 2.06866 2.07004 2.90433 2.08676 2.08710 2.07786 2.08326 2.08318 1.87728 2.14311 2.26279 1.89745 2.26636 2.11938 1.87831 2.09675 2.30813 1.88226 2.29146 2.10946 1.88947 2.29847 2.09524 2.05874 2.08503 2.13941 2.07578 2.10477 2.10264 2.07679 2.10094 2.10546 2.10663 2.12680 2.04975 2.06554 2.14934 2.06831 2.09608 2.10961 2.07750 2.10909 2.11976 2.05433 2.09426 2.09796 2.09096 2.12508 2.07179 2.08631 2.11987 2.13295 2.03036 1.95130 1.95040 1.86902 1.89503 1.89898 1.89780 1.96950 1.86135 1.86056 1.93242 1.93377 1.90289 -0.00229 3.13929 3.13665 -0.00494 0.00228 -3.13700 -3.13642 0.00747 0.00832 -3.13141 -3.13655 0.00690 0.00142 -3.14046 -3.14016 0.00114 3.14058 -0.00168 -0.00102 3.13991 0.00000 3.13988 -3.14125 -0.00137 -0.00029 -3.14135 3.14093 -0.00013 -0.00142 3.13819 -3.14151 -0.00191 -3.13853 0.00227 0.00117 -3.14121 3.14027 -0.00073 0.00120 -3.13979 0.00010 3.14021 -3.14080 -0.00070 -0.00062 3.14159 3.14044 -0.00054 0.00022 3.14114 -3.14058 0.00035 0.00072 -3.14146 -3.13944 0.00155 3.13805 -0.00411 -0.00498 3.13604 0.00018 -3.14132 3.14121 -0.00030 -2.08950 2.06547 -0.01104 1.05021 -1.07800 3.12868 -0.00091 3.14059 3.14135 -0.00033 0.00664 2.09148 -2.07813 -3.13438 -1.04954 1.06403 0.00004 0.00023 0.00033 0.00000 -0.00011 -0.00006 0.00002 0.00003 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00006 -0.00001 0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 0.00004 0.00016 -0.00019 -0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00004 -0.00010 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00007 -0.00001 -0.00002 0.00002 0.00006 0.00002 0.00003 -0.00005 0.00004 0.00007 -0.00013 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00014 0.00006 0.00007 0.00006 0.00000 -0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00008 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00017 -0.00014 -0.00001 0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 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0.00007 0.00000 0.00013 -0.00012 -0.00004 0.00003 0.00001 -0.00002 0.00012 -0.00010 -0.00004 0.00005 -0.00001 0.00004 -0.00010 0.00006 -0.00018 0.00000 0.00018 -0.00046 -0.00015 -0.00015 0.00012 0.00048 0.00020 0.00010 -0.00034 0.00012 0.00059 -0.00093 0.00048 0.00039 0.00013 -0.00003 -0.00030 -0.00046 -0.00024 0.00000 0.00022 0.00032 0.00027 -0.00020 -0.00025 -0.00017 -0.00025 0.00007 -0.00001 0.00027 0.00026 -0.00002 -0.00004 -0.00012 0.00005 -0.00003 0.00014 -0.00001 -0.00031 -0.00011 -0.00042 0.00036 0.00017 0.00022 0.00003 -0.00020 -0.00020 -0.00001 -0.00002 -0.00027 -0.00012 -0.00003 0.00012 0.00007 0.00011 0.00009 0.00013 0.00006 0.00007 0.00036 0.00038 0.00001 -0.00002 0.00002 -0.00002 -0.00009 -0.00011 -0.00013 -0.00015 -0.00003 0.00002 0.00001 0.00006 0.00003 0.00009 -0.00012 -0.00006 -0.00090 -0.00061 -0.00068 -0.00085 -0.00056 -0.00062 -0.00002 -0.00008 0.00001 -0.00005 0.00056 0.00061 0.00099 0.00051 0.00056 0.00094 3.51171 2.38637 2.37957 2.72521 2.72713 2.68731 2.70048 2.65967 2.75042 2.67202 2.71184 2.66790 2.66898 2.68693 2.05832 2.65255 2.06904 2.66290 2.06941 2.69722 2.84156 2.67168 2.05755 2.86811 2.06820 2.67946 2.06864 2.07003 2.90449 2.08675 2.08702 2.07775 2.08306 2.08318 1.87740 2.14335 2.26243 1.89734 2.26650 2.11935 1.87833 2.09683 2.30803 1.88225 2.29144 2.10950 1.88946 2.29853 2.09520 2.05872 2.08517 2.13930 2.07571 2.10476 2.10272 2.07679 2.10091 2.10549 2.10670 2.12666 2.04982 2.06554 2.14947 2.06818 2.09604 2.10964 2.07751 2.10907 2.11988 2.05423 2.09422 2.09801 2.09096 2.12512 2.07169 2.08637 2.11969 2.13296 2.03054 1.95084 1.95024 1.86887 1.89514 1.89947 1.89800 1.96959 1.86101 1.86067 1.93301 1.93284 1.90337 -0.00191 3.13942 3.13662 -0.00524 0.00182 -3.13725 -3.13643 0.00769 0.00864 -3.13115 -3.13675 0.00665 0.00126 -3.14071 -3.14009 0.00112 3.14085 -0.00143 -0.00104 3.13987 -0.00012 3.13993 -3.14128 -0.00123 -0.00030 3.14152 3.14082 -0.00055 -0.00106 3.13836 -3.14130 -0.00188 -3.13872 0.00207 0.00116 -3.14123 3.13999 -0.00085 0.00117 -3.13967 0.00017 3.14032 -3.14071 -0.00057 -0.00056 -3.14152 3.14081 -0.00015 0.00023 3.14112 -3.14056 0.00033 0.00063 -3.14157 -3.13958 0.00141 3.13802 -0.00409 -0.00497 3.13611 0.00022 -3.14123 3.14109 -0.00036 -2.09041 2.06486 -0.01171 1.04936 -1.07856 3.12806 -0.00093 3.14051 3.14136 -0.00038 0.00720 2.09209 -2.07714 -3.13387 -1.04899 1.06497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000045 0.002430 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.399114e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 19 20 20 20 14 18 5 8 14 6 9 7 10 8 11 13 12 21 15 22 16 23 15 18 17 24 19 25 17 26 27 20 28 29 30 31 32 1.8582 1.2626 1.259 1.4422 1.4432 1.4221 1.429 1.4074 1.4555 1.414 1.4351 1.4118 1.4123 1.4219 1.0892 1.4037 1.0949 1.4092 1.0951 1.4272 1.5038 1.4138 1.0888 1.5176 1.0945 1.4179 1.0947 1.0954 1.5369 1.1043 1.1044 1.0996 1.1024 1.1024 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 5 5 8 4 4 6 5 5 7 6 6 8 4 4 7 5 5 12 6 6 15 7 7 16 9 9 15 8 8 17 2 2 4 10 10 12 11 11 17 13 13 16 3 3 12 14 14 14 28 28 29 1 1 1 18 18 31 4 4 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 8 14 14 6 9 9 7 10 10 8 11 11 7 13 13 12 21 21 15 22 22 16 23 23 15 18 18 17 24 24 4 19 19 12 25 25 17 26 26 16 27 27 12 20 20 28 29 30 29 30 30 18 31 32 31 32 32 107.5603 122.7914 129.6481 108.7158 129.8528 121.4314 107.6192 120.1347 132.2461 107.8456 131.2909 120.8634 108.2589 131.6927 120.0483 117.9573 119.4635 122.5793 118.9332 120.5946 120.4723 118.9911 120.3749 120.634 120.7013 121.8564 117.4422 118.3465 123.1483 118.5052 120.0964 120.8718 119.0317 120.8422 121.4532 117.7046 119.9924 120.2043 119.8033 121.7582 118.705 119.5368 121.4595 122.2093 116.3312 111.8011 111.7495 107.0872 108.577 108.8037 108.7358 112.8438 106.6473 106.602 110.7194 110.7967 109.0274 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 14 14 5 5 14 14 5 5 8 8 4 4 9 9 4 4 6 6 5 5 10 10 5 5 7 7 6 6 11 11 6 6 8 8 4 4 7 7 5 5 21 21 6 6 22 22 7 7 23 23 9 9 18 18 9 9 15 15 8 8 24 24 2 2 2 4 4 4 11 11 26 26 3 3 3 12 12 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 5 5 5 5 8 8 8 8 14 14 14 14 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 6 9 6 9 7 13 7 13 2 19 2 19 7 10 7 10 12 21 12 21 8 11 8 11 15 22 15 22 4 13 4 13 16 23 16 23 17 24 17 24 15 18 15 18 12 25 12 25 17 26 17 26 10 25 10 25 3 20 3 20 16 27 16 27 28 29 30 28 29 30 13 27 13 27 1 31 32 1 31 -0.1315 179.8682 179.717 -0.2833 0.1308 -179.7371 -179.7039 0.4283 0.4765 -179.4168 -179.7111 0.3956 0.0816 -179.9352 -179.9181 0.0651 179.9418 -0.0963 -0.0586 179.9033 -0.0001 179.9021 -179.9805 -0.0782 -0.0166 180.0139 179.9618 -0.0077 -0.0811 179.8049 -179.9955 -0.1095 -179.8243 0.1302 0.0673 -179.9782 179.9239 -0.0418 0.0689 -179.8969 0.006 179.9207 -179.9546 -0.04 -0.0355 -180.0002 179.9341 -0.0307 0.0124 179.9741 -179.942 0.0198 0.0414 -179.9926 -179.8769 0.0891 179.7972 -0.2353 -0.2855 179.682 0.0106 -179.9845 179.9779 -0.0171 -119.7198 118.3427 -0.6323 60.1726 -61.7649 179.2601 -0.0522 179.9428 179.9859 -0.0191 0.3804 119.8329 -119.0681 -179.5868 -60.1343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233813 0.000000 2.841478 6.079649 0.000000 7.150159 2.275084 6.106265 0.000000 6.070258 2.797185 4.740389 1.446521 0.000000 6.826927 4.190731 5.001113 2.348162 1.433374 0.000000 8.202784 4.582919 6.453092 2.341377 2.326050 1.456109 0.000000 8.355279 3.651549 6.999241 1.439985 2.318804 2.337712 1.438048 0.000000 4.696446 2.785566 3.599979 2.565426 1.393062 2.466522 3.656587 3.684706 0.000000 6.424515 5.210402 4.218718 3.660396 2.446279 1.391453 2.609486 3.712097 2.857394 0.000000 9.411896 5.926330 7.469955 3.656619 3.697731 2.599242 1.391223 2.455916 4.985065 3.328724 0.000000 4.089353 4.161199 2.372188 3.784491 2.389677 2.790687 4.218770 4.656669 1.401696 2.443090 5.370877 0.000000 9.675934 4.466212 8.391660 2.575775 3.691994 3.661423 2.459194 1.394705 5.029063 4.992023 2.850587 6.048525 0.000000 7.182220 1.214334 6.651594 1.430613 2.525870 3.713247 3.744872 2.605009 3.104484 4.941039 5.004460 4.493120 3.274255 0.000000 5.119284 5.182995 2.831052 4.204703 2.775755 2.397825 3.816936 4.667333 2.447436 1.398110 4.697573 1.406749 6.033197 5.240479 0.000000 10.594624 6.442641 8.780451 4.211567 4.664233 3.814488 2.400349 2.791784 6.032624 4.700924 1.399042 6.602932 2.446641 5.362489 6.046456 0.000000 10.703743 5.828100 9.173723 3.789925 4.653975 4.213408 2.781093 2.395619 6.042934 5.369012 2.432455 6.877606 1.400406 4.652786 6.596355 1.400505 0.000000 2.694936 4.932515 1.207123 5.089397 3.784546 4.288618 5.718252 6.094086 2.531470 3.786277 6.858799 1.499751 7.475643 5.542989 2.482359 8.102105 8.358874 0.000000 8.590242 2.386412 8.133507 2.508339 3.862485 4.838141 4.468077 3.076378 4.587704 6.166627 5.502106 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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 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 1 Cl 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1.01132 1.08584 0.91784 1.78166 1.80345 1.80342 0.22890 0.22727 0.22740 0.65711 0.93243 0.93074 0.50278 0.96460 0.96727 1.13242 0.85925 0.97019 0.84536 1.11913 1.29240 1.00514 0.22110 0.40372 0.36602 1.13247 0.85918 0.97703 0.84535 1.25742 1.12987 1.01116 0.32196 0.30634 0.30833 1.15923 0.83093 0.82389 0.76225 0.95937 0.97944 1.13549 0.13051 0.09898 0.42779 1.17433 0.81375 0.75707 0.34699 0.89769 0.86613 0.82684 -0.08171 -0.02661 0.20777 1.17428 0.81372 0.75305 0.44248 0.91970 0.91997 0.79668 -0.10995 -0.09869 0.20833 1.17427 0.81375 0.75101 0.43311 0.92013 0.91146 0.80776 -0.10797 -0.11897 0.21839 1.17433 0.81380 0.75933 0.33645 0.88330 0.88146 0.82394 -0.08710 -0.00557 0.20281 1.17429 0.81384 0.74425 0.61758 0.91382 0.96955 0.76479 0.09029 0.14649 0.22405 1.17431 0.81398 0.74800 0.56007 0.92739 0.94298 0.77109 0.08025 0.15605 0.23295 1.17433 0.81400 0.75094 0.55106 0.92607 0.94444 0.76580 0.07490 0.17614 0.22977 1.17432 0.81384 0.75251 0.45737 0.90515 0.92470 0.79535 -0.12835 -0.31062 0.22359 1.17428 0.81402 0.74852 0.52951 0.91030 0.95308 0.79294 -0.00898 0.11338 0.25191 1.17451 0.81408 0.79853 0.22502 0.91862 0.84479 0.73719 0.01836 0.10645 0.14402 1.17436 0.81397 0.75204 0.56701 0.93850 0.93456 0.74890 0.13569 0.12558 0.21695 1.17437 0.81411 0.75369 0.52185 0.92995 0.92660 0.76941 0.05637 0.05724 0.23666 1.17438 0.81408 0.75353 0.54824 0.94302 0.91616 0.76107 0.13329 -0.00553 0.23388 1.17452 0.81374 0.79030 0.30069 0.92097 0.83924 0.74626 0.08387 0.07895 0.10878 1.17414 0.81426 0.72463 0.73236 0.90435 0.92568 0.93201 0.17362 0.22882 0.20418 1.17427 0.81406 0.72375 0.84098 0.76245 0.95004 0.96203 0.06867 0.19302 0.25448 0.50575 0.18741 0.51768 0.23435 0.51776 0.23486 0.52056 0.23822 0.51095 0.21657 0.51794 0.24644 0.51734 0.25030 0.50739 0.24911 0.50432 0.24023 0.50272 0.22901 0.50218 0.21464 0.50213 0.21210 -8.0251 0.6259 0.9497 8.1053 -138.9421 -112.7346 -126.0554 1.1651 4.2559 -0.3549 -13.0314 13.1761 -0.1447 1.1651 4.2559 -0.3549 -408.1085 19.5115 36.8583 -92.6321 53.4984 35.4653 -41.0375 27.2053 2.7953 -17.0313 -8684.7090 -1883.7133 -246.9274 92.0304 51.2452 -101.0134 -140.5531 -20.4634 -177.0756 -1590.6714 -1426.8700 -393.6916 -93.2998 2.6859 -28.4418 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 0 273.62969999999984 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235177 0.000000 3.000001 6.241242 0.000000 7.246902 2.327585 6.216388 0.000000 6.196682 2.838904 4.837522 1.442159 0.000000 7.000794 4.228626 5.060135 2.333354 1.429035 0.000000 8.371109 4.628236 6.515545 2.332437 2.328012 1.455462 0.000000 8.490896 3.703223 7.097524 1.443234 2.327808 2.336248 1.435093 0.000000 4.791008 2.825039 3.698884 2.581077 1.407407 2.473978 3.671029 3.709397 0.000000 6.635787 5.267410 4.228794 3.670188 2.463793 1.413967 2.623909 3.731010 2.872912 0.000000 9.611305 5.995498 7.515453 3.672706 3.717515 2.612132 1.411759 2.476128 5.013581 3.337721 0.000000 4.233414 4.218313 2.412973 3.817528 2.424689 2.819478 4.250010 4.698546 1.421937 2.462013 5.407129 0.000000 9.826876 4.538335 8.509764 2.605600 3.720550 3.674348 2.466572 1.412336 5.075043 5.021225 2.866535 6.109095 0.000000 7.227757 1.262640 6.788074 1.422147 2.514727 3.692031 3.725947 2.593201 3.116388 4.945820 5.010616 4.524110 3.290316 0.000000 5.336345 5.252377 2.825150 4.233235 2.810487 2.426939 3.840811 4.701676 2.476133 1.403681 4.715726 1.427240 6.080808 5.268152 0.000000 10.801561 6.533798 8.852499 4.251143 4.702712 3.839980 2.430508 2.830954 6.082214 4.723217 1.409198 6.658785 2.473782 5.392550 6.080612 0.000000 10.886510 5.912935 9.276724 3.828197 4.691278 4.236140 2.802228 2.426899 6.095571 5.399566 2.448234 6.941436 1.413843 4.680118 6.642614 1.417883 0.000000 2.834128 4.990123 1.258988 5.129746 3.823673 4.321744 5.753481 6.141005 2.557396 3.809870 6.898270 1.503753 7.542657 5.586866 2.505289 8.161624 8.428132 0.000000 8.634791 2.421551 8.305633 2.533864 3.884524 4.849335 4.477172 3.087077 4.628618 6.203860 5.533477 6.027886 3.100518 1.517619 6.689220 5.529986 4.482775 7.102579 0.000000 1.858172 4.557500 2.451498 5.393574 4.348206 5.230243 6.560867 6.633909 2.940854 5.045131 7.839989 2.583331 7.969158 5.452350 3.882653 8.989014 9.034113 1.536908 6.903910 0.000000 4.418768 2.165348 4.076177 2.871708 2.162219 3.453426 4.487471 4.220611 1.089207 3.961837 5.879583 2.208215 5.476772 2.875338 3.477497 6.826879 6.647452 2.825066 4.360912 2.596470 0.000000 7.510547 6.294779 4.881097 4.517911 3.460376 2.184953 2.952846 4.281230 3.967815 1.094904 3.186451 3.456070 5.417932 5.867627 2.174378 4.589168 5.518602 4.679389 7.024181 6.016653 5.056719 0.000000 9.747506 6.789867 7.392931 4.512123 4.255999 2.929717 2.180779 3.469432 5.402461 3.173221 1.095095 5.516360 3.961621 5.904843 4.571428 2.181229 3.445434 6.949604 6.554381 8.058657 6.371669 2.670201 0.000000 10.174017 4.422087 9.141874 2.972283 4.304636 4.541078 3.474414 2.204956 5.551938 5.933121 3.954319 6.729271 1.088785 3.170696 6.882689 3.443387 2.157244 8.091991 2.486632 8.332836 5.758364 6.420228 5.049379 0.000000 5.323924 6.265465 2.449431 5.327495 3.904097 3.432673 4.784204 5.748343 3.448160 2.184364 5.492027 2.165022 7.106740 6.347108 1.094466 6.891085 7.576351 2.654375 7.779401 4.179202 4.362177 2.530045 5.164856 7.942366 0.000000 11.766768 7.627969 9.683337 5.344603 5.739979 4.768552 3.427543 3.925471 7.098535 5.478976 2.176313 7.577907 3.457525 6.480219 6.872156 1.094689 2.179826 9.072286 6.551452 9.975904 7.882238 5.157949 2.517931 4.330970 7.591154 0.000000 11.906795 6.676863 10.362842 4.749179 5.725638 5.329606 3.897632 3.416377 7.121108 6.490311 3.436915 8.015334 2.164859 5.417873 7.738001 2.177546 1.095416 9.495009 4.943258 10.050144 7.609286 6.572792 4.346906 2.459585 8.669224 2.501994 0.000000 9.241254 3.156140 8.768012 2.860504 4.232423 5.022812 4.469310 3.082871 5.105752 6.396782 5.381287 6.456659 2.833924 2.183425 6.999225 5.231346 4.115009 7.598101 1.104265 7.491702 4.946978 7.136399 6.424668 2.135840 8.085515 6.201659 4.479145 0.000000 9.238003 3.148292 8.778941 2.870612 4.244736 5.041008 4.489295 3.098663 5.113808 6.415979 5.402818 6.467923 2.844718 2.182919 7.015513 5.250331 4.128648 7.606108 1.104444 7.492032 4.948599 7.157780 6.447626 2.134415 8.102502 6.220782 4.488479 1.793398 0.000000 8.648212 2.488826 8.696653 3.416088 4.633253 5.747491 5.515213 4.155269 5.127077 7.047345 6.617161 6.548976 4.186623 2.119628 7.378052 6.627286 5.552139 7.455321 1.099559 7.029969 4.635234 7.932393 7.624153 3.488833 8.450025 7.642399 5.943078 1.791975 1.791359 0.000000 2.416983 4.115121 3.168643 5.133997 4.235667 5.240088 6.483168 6.422831 2.895238 5.230842 7.799042 2.867761 7.705709 5.061059 4.206844 8.876435 8.825015 2.185465 6.461871 1.102412 2.370503 6.239897 8.101589 7.997426 4.634468 9.887705 9.808725 7.181185 6.951836 6.532778 0.000000 2.416311 4.119855 3.165464 5.144956 4.246970 5.252467 6.496702 6.435976 2.904553 5.242010 7.813605 2.875037 7.720160 5.067541 4.215356 8.892076 8.840711 2.186411 6.464921 1.102369 2.377795 6.251395 8.115819 8.011577 4.640953 9.903874 9.825033 6.958638 7.184628 6.529369 1.795253 0.000000 0.6441866 0.1586487 0.1275081 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= 222 222 222 222 222 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 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= 11026 NPrTT= 56400 LenC2= 9538 LenP2D= 30999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 221 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1280.67227585052 -1280.53552978170 0.136746068818 -1280.93246071339 -0.396930931687 -1280.97076515850 -0.038304445106 -1281.02171195272 -0.050946794219 -1281.02772022550 -0.006008272784 -1281.02876539777 -0.001045172275 -1281.02882103133 -0.000055633561 -1281.02883792356 -0.000016892227 -1281.02893474399 -0.000096820425 -1281.02893441267 0.000000331321 -1281.02893493772 -0.000000525052 -1281.02893514377 -0.000000206050 -1281.02893517341 -0.000000029644 -1281.02893517544 -0.000000002025 -1281.02893517562 -0.000000000185 -1281.02893517563 -0.000000000009 -1281.02893518 17 1.276702142011e+03 -6.068354027985e+03 1.979280537348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15731552e+00 2.46253113e-01 3.73628926e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.039311363 0.005339943 0.004306929 0.060820473 0.032279510 0.004887643 0.045472095 -0.051183220 -0.034690904 -0.001826021 -0.010979151 -0.002114593 -0.012769019 0.003581472 0.001387264 -0.011926077 0.016854735 0.002956647 0.011122466 0.013095874 0.001429142 0.012436878 -0.000126924 -0.001125002 0.002636163 0.014602968 0.003815889 0.003732439 -0.008950057 -0.001614556 -0.001304991 -0.009224576 -0.001291862 0.010792362 -0.000743687 -0.001315239 -0.003194580 0.008189325 0.001347352 -0.044962275 -0.034670114 -0.004187970 0.002456688 -0.014677229 -0.003662699 -0.006165742 -0.010453824 -0.001427980 -0.010834351 0.003788426 0.001224622 -0.050659324 0.038870322 0.027271650 -0.013028525 0.015840543 0.002509600 -0.025551709 0.013463997 0.006474323 -0.001586617 -0.003717114 -0.000100905 -0.000887633 -0.004277016 -0.000414196 0.000461194 -0.004067234 -0.000560187 -0.002563590 0.000802154 -0.000800195 0.001409979 0.001081139 0.000154277 -0.003119031 -0.002630323 -0.000233098 -0.002825699 0.000891368 0.000344420 0.000407688 -0.001055250 0.001377086 -0.001555177 -0.002764502 -0.001998744 0.003729403 -0.003802012 -0.000461173 0.000272118 -0.004055191 0.001336573 -0.000300950 -0.001304348 -0.004824113 0.060820473 0.015851391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.04507564359 -1281.04509548549 -0.000019841899 -1281.04509348893 0.000001996565 -1281.04509583834 -0.000002349410 -1281.04509585822 -0.000000019887 -1281.04509588029 -0.000000022065 -1281.04509588091 -0.000000000622 -1281.04509588094 -0.000000000031 -1281.04509588098 -0.000000000041 -1281.04509588 9 1.275773018900e+03 -6.032252583899e+03 1.961741949094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.18988 0.07723 0.07390 0.05415 -0.38036 0.15401 0.08772 -0.30607 0.26765 0.12145 -0.35356 0.02591 0.18736 0.11607 0.03029 0.06764 0.11107 0.19206 -0.19221 0.42613 -0.08799 0.08556 0.04170 0.33939 -0.08507 0.18141 0.45350 -0.14683 -0.21403 0.58624 0.36043 -0.04896 -0.04783 -0.01329 -0.62057 0.78117 -0.91920 -0.38543 0.30770 -0.58044 0.33616 0.38991 0.37783 -0.39242 0.17095 -0.82863 0.34981 2.06006 -0.04603 -0.16289 -0.07964 -0.27689 -0.13010 0.24404 0.16512 0.45776 -0.05609 0.16534 -0.70478 -0.47672 -0.44651 -0.17583 0.00846 -0.03504 -0.04333 -0.10836 -0.14539 -0.04577 0.16691 -0.00272 0.05643 0.00765 -0.07567 0.00296 0.01584 -0.04302 0.05096 0.00410 -0.12749 0.00992 -0.00081 0.01606 0.00350 0.00665 -0.01377 0.01127 0.01532 0.00698 -0.01267 -0.00819 -0.01421 0.00246 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74384 1.22403 0.97431 1.01141 1.08737 0.92207 1.78064 1.80322 1.80339 0.22941 0.22750 0.22772 0.63838 0.92691 0.92666 0.53562 0.97774 0.98402 1.13252 0.85918 0.97299 0.86853 1.09842 1.27081 1.00893 0.24673 0.41148 0.38180 1.13256 0.85911 0.98049 0.86451 1.24181 1.16477 0.95178 0.34447 0.30310 0.34545 1.15923 0.83094 0.82438 0.75719 0.96042 0.98293 1.13266 0.12633 0.09705 0.42040 1.17432 0.81376 0.75618 0.35016 0.89564 0.86405 0.82962 -0.08545 -0.03687 0.20565 1.17430 0.81373 0.75193 0.46607 0.91687 0.91846 0.79087 -0.11299 -0.09175 0.20940 1.17429 0.81376 0.74962 0.45288 0.91720 0.90798 0.80616 -0.11096 -0.12123 0.21848 1.17434 0.81382 0.75796 0.35460 0.87590 0.88087 0.82420 -0.09011 -0.01041 0.20576 1.17432 0.81383 0.74456 0.63831 0.90544 0.96694 0.75706 0.07782 0.14209 0.23098 1.17434 0.81400 0.74745 0.57307 0.92172 0.93445 0.76783 0.07411 0.15133 0.23604 1.17437 0.81402 0.75086 0.56313 0.91856 0.93728 0.76109 0.06976 0.17401 0.23158 1.17436 0.81386 0.75046 0.49152 0.89368 0.91645 0.79274 -0.14240 -0.29135 0.22697 1.17432 0.81404 0.74853 0.54255 0.90003 0.94845 0.78862 -0.01037 0.11997 0.25311 1.17458 0.81411 0.79693 0.25719 0.90374 0.83401 0.72665 0.01732 0.11319 0.15622 1.17439 0.81399 0.75340 0.57437 0.93784 0.92963 0.73941 0.12749 0.12676 0.21382 1.17440 0.81413 0.75391 0.53384 0.92567 0.91915 0.76375 0.05579 0.05816 0.24006 1.17441 0.81410 0.75392 0.55833 0.93884 0.90786 0.75526 0.12875 -0.00656 0.23522 1.17462 0.81378 0.78925 0.33862 0.90721 0.87622 0.67902 0.05486 0.03437 0.16892 1.17417 0.81426 0.72525 0.73417 0.89795 0.92136 0.92816 0.17334 0.22644 0.19795 1.17436 0.81404 0.72234 0.86248 0.72379 0.92890 0.97310 0.09774 0.17750 0.24284 0.50749 0.17424 0.51463 0.24198 0.51485 0.24120 0.51869 0.23354 0.50866 0.21001 0.51486 0.25026 0.51501 0.25431 0.50492 0.24945 0.50483 0.24980 0.50440 0.22541 0.50468 0.21061 0.50461 0.21037 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.024245 -0.251401 -0.188047 -0.291526 0.232935 0.163112 0.191822 0.213076 -0.451367 -0.394338 -0.394656 0.373697 -0.279231 0.206064 -0.391105 -0.238861 -0.260121 0.163130 -0.793040 -0.717087 0.318266 0.243390 0.243951 0.247765 0.281333 0.234887 0.230676 0.245631 0.245367 0.270192 0.284718 0.285018 0.00000 -3.49166210e+00 2.11250331e-01 3.61924778e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8749 0.5369 0.0920 8.8916 -141.4515 -115.4834 -124.9182 3.2027 1.1203 1.6424 -14.1671 11.8010 2.3662 3.2027 1.1203 1.6424 -446.2871 12.9283 35.7130 -104.0042 57.9017 18.0107 -35.2491 24.1087 0.7026 -11.7544 -8998.4657 -1987.6887 -207.5474 90.1977 45.9954 -124.4130 -134.4560 -18.8027 -175.3173 -1688.6818 -1419.9857 -396.0989 -48.2820 3.2349 -49.7227 0 -1281.0450959 5.896E-9 7.233E-5 -10.5329259,8.7737358,1.7591902,2.381141,0.8328996,1.2210889 C01 [X(C16H12Cl1N1O2)] -3.4916621 0.2112503 0.0361925 @ 0.000041968 0.000015708 -0.000017368 0.000206915 0.000098864 -0.000001297 0.000190603 -0.000261967 -0.000048581 0.000018949 -0.000057774 -0.000054226 -0.000026174 0.000025788 0.000030576 0.000016788 0.000014316 0.000019238 -0.000002473 0.000037350 -0.000015946 0.000061247 0.000038213 0.000028675 0.000061719 -0.000047200 -0.000009657 -0.000007540 -0.000020827 -0.000021528 -0.000047073 -0.000009482 -0.000000675 -0.000000558 0.000037187 0.000005586 -0.000005112 -0.000028742 0.000006386 -0.000217789 -0.000154775 0.000019334 -0.000021565 -0.000053758 -0.000003706 0.000032172 -0.000040268 -0.000003257 0.000019205 0.000034671 0.000003595 -0.000268811 0.000250971 0.000123338 -0.000118827 0.000126637 -0.000009578 -0.000036897 0.000125452 -0.000098967 0.000021114 -0.000005797 -0.000006805 -0.000001600 0.000009375 0.000021287 0.000002531 0.000009093 0.000002128 -0.000014237 0.000031420 0.000005811 0.000001017 0.000017926 -0.000005388 0.000003089 0.000007600 0.000004939 0.000004507 0.000010841 0.000000094 0.000010597 -0.000065939 -0.000013392 0.000020757 -0.000010703 0.000010378 0.000018441 -0.000039334 -0.000023629 0.000066357 -0.000015411 0.000030225 -0.000029317 -0.000079436 0.000022411 273.62969999999984 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000280584 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19601.inp" -scrdir="/scratch/" chk=000280584-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 000280584 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000317 0.000087 0.048966 0.011876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.424112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.6925437853 232 540 232 74 74 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 0 273.62969999999984 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235177 0.000000 3.000001 6.241242 0.000000 7.246902 2.327585 6.216388 0.000000 6.196682 2.838903 4.837522 1.442159 0.000000 7.000794 4.228626 5.060135 2.333355 1.429036 0.000000 8.371109 4.628236 6.515545 2.332437 2.328013 1.455462 0.000000 8.490896 3.703223 7.097524 1.443234 2.327808 2.336248 1.435093 0.000000 4.791007 2.825038 3.698884 2.581077 1.407407 2.473979 3.671029 3.709397 0.000000 6.635786 5.267409 4.228793 3.670188 2.463793 1.413967 2.623909 3.731011 2.872912 0.000000 9.611305 5.995497 7.515454 3.672706 3.717515 2.612132 1.411759 2.476128 5.013581 3.337721 0.000000 4.233414 4.218313 2.412973 3.817528 2.424689 2.819478 4.250009 4.698546 1.421937 2.462013 5.407129 0.000000 9.826876 4.538334 8.509764 2.605599 3.720550 3.674348 2.466572 1.412336 5.075043 5.021226 2.866535 6.109094 0.000000 7.227757 1.262640 6.788074 1.422146 2.514726 3.692030 3.725947 2.593201 3.116388 4.945819 5.010615 4.524109 3.290316 0.000000 5.336345 5.252377 2.825150 4.233235 2.810487 2.426939 3.840811 4.701676 2.476133 1.403680 4.715726 1.427240 6.080808 5.268152 0.000000 10.801561 6.533797 8.852498 4.251143 4.702713 3.839979 2.430508 2.830954 6.082214 4.723217 1.409198 6.658785 2.473783 5.392550 6.080612 0.000000 10.886509 5.912934 9.276724 3.828197 4.691278 4.236139 2.802228 2.426899 6.095571 5.399566 2.448234 6.941435 1.413843 4.680118 6.642614 1.417883 0.000000 2.834128 4.990122 1.258988 5.129745 3.823672 4.321744 5.753480 6.141005 2.557396 3.809869 6.898270 1.503753 7.542656 5.586865 2.505289 8.161623 8.428131 0.000000 8.634790 2.421551 8.305633 2.533864 3.884524 4.849335 4.477173 3.087078 4.628618 6.203860 5.533477 6.027885 3.100518 1.517619 6.689220 5.529986 4.482775 7.102579 0.000000 1.858172 4.557500 2.451498 5.393574 4.348206 5.230244 6.560867 6.633910 2.940854 5.045131 7.839989 2.583331 7.969158 5.452350 3.882653 8.989014 9.034113 1.536907 6.903910 0.000000 4.418767 2.165348 4.076177 2.871708 2.162219 3.453427 4.487472 4.220612 1.089207 3.961837 5.879584 2.208214 5.476772 2.875338 3.477498 6.826879 6.647453 2.825066 4.360912 2.596470 0.000000 7.510547 6.294778 4.881097 4.517911 3.460376 2.184952 2.952845 4.281230 3.967816 1.094904 3.186451 3.456070 5.417932 5.867627 2.174378 4.589168 5.518602 4.679389 7.024181 6.016653 5.056720 0.000000 9.747506 6.789867 7.392931 4.512123 4.256000 2.929716 2.180779 3.469431 5.402462 3.173222 1.095096 5.516360 3.961622 5.904842 4.571428 2.181229 3.445433 6.949604 6.554381 8.058657 6.371669 2.670202 0.000000 10.174017 4.422088 9.141874 2.972283 4.304637 4.541078 3.474415 2.204956 5.551938 5.933122 3.954318 6.729271 1.088785 3.170696 6.882690 3.443387 2.157243 8.091991 2.486633 8.332837 5.758365 6.420227 5.049379 0.000000 5.323924 6.265465 2.449431 5.327495 3.904097 3.432673 4.784204 5.748343 3.448161 2.184364 5.492027 2.165023 7.106740 6.347108 1.094466 6.891085 7.576350 2.654375 7.779401 4.179202 4.362178 2.530045 5.164856 7.942367 0.000000 11.766768 7.627969 9.683338 5.344603 5.739980 4.768552 3.427543 3.925471 7.098536 5.478977 2.176313 7.577907 3.457526 6.480219 6.872156 1.094690 2.179826 9.072286 6.551452 9.975905 7.882239 5.157949 2.517931 4.330970 7.591154 0.000000 11.906795 6.676862 10.362842 4.749178 5.725638 5.329606 3.897632 3.416377 7.121108 6.490311 3.436914 8.015334 2.164859 5.417873 7.738000 2.177546 1.095416 9.495008 4.943258 10.050144 7.609286 6.572792 4.346906 2.459584 8.669224 2.501994 0.000000 9.241253 3.156140 8.768011 2.860504 4.232423 5.022812 4.469310 3.082871 5.105752 6.396782 5.381286 6.456658 2.833923 2.183425 6.999225 5.231346 4.115009 7.598101 1.104266 7.491702 4.946978 7.136398 6.424668 2.135841 8.085514 6.201659 4.479145 0.000000 9.238003 3.148293 8.778941 2.870612 4.244736 5.041008 4.489295 3.098663 5.113809 6.415979 5.402818 6.467922 2.844717 2.182919 7.015513 5.250331 4.128648 7.606108 1.104444 7.492032 4.948599 7.157780 6.447626 2.134415 8.102502 6.220783 4.488479 1.793398 0.000000 8.648211 2.488826 8.696653 3.416087 4.633252 5.747491 5.515213 4.155269 5.127077 7.047345 6.617161 6.548976 4.186622 2.119628 7.378052 6.627286 5.552139 7.455321 1.099558 7.029970 4.635234 7.932393 7.624153 3.488833 8.450026 7.642399 5.943078 1.791975 1.791359 0.000000 2.416983 4.115121 3.168643 5.133998 4.235666 5.240089 6.483168 6.422832 2.895238 5.230842 7.799043 2.867761 7.705709 5.061059 4.206844 8.876435 8.825015 2.185465 6.461871 1.102412 2.370503 6.239897 8.101589 7.997427 4.634469 9.887706 9.808726 7.181185 6.951837 6.532778 0.000000 2.416311 4.119855 3.165464 5.144956 4.246970 5.252467 6.496702 6.435977 2.904552 5.242009 7.813605 2.875037 7.720160 5.067541 4.215356 8.892075 8.840711 2.186411 6.464920 1.102370 2.377795 6.251394 8.115819 8.011577 4.640954 9.903874 9.825032 6.958637 7.184628 6.529369 1.795253 0.000000 C16H12ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:19,16,17,11,13,15,10,9,20,14,12,7,6,8,5,18,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:32ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s5;s6;s7;s9;s8;s2s4;s10s12;s11;s13s16;s3s12;s14;s1s18;s9;s10;s11;s13;s15;s16;s17;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6441867 0.1586487 0.1275081 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= 11026 NPrTT= 56400 LenC2= 9538 LenP2D= 30999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 221 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1280.69006544261 -1280.46817395089 0.221891491713 -1280.94205136467 -0.473877413775 -1280.98223977522 -0.040188410549 -1281.03416452409 -0.051924748874 -1281.04349924643 -0.009334722338 -1281.04493261628 -0.001433369852 -1281.04503432549 -0.000101709208 -1281.04506823790 -0.000033912411 -1281.04508495730 -0.000016719398 -1281.04508452015 0.000000437146 -1281.04508536603 -0.000000845876 -1281.04508556903 -0.000000203003 -1281.04508563245 -0.000000063422 -1281.04508563766 -0.000000005211 -1281.04508563798 -0.000000000316 -1281.04508563797 0.000000000013 -1281.04508563797 0.000000000001 -1281.04508564 18 1.275773019844e+03 -6.032252443756e+03 1.961741794488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 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= 1.18D-14 1.01D-09 XBig12= 9.95D+02 2.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 2.55D+02 2.78D+00. 96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 9.68D-01 2.47D-01. 96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 7.88D-04 4.34D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 2.53D-07 3.95D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 3.56D-11 6.97D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 4.94D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 8.07D-15 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.212 0.809 213.412 0.360 -0.110 81.081 670.402 -0.105 461.090 1.090 -0.525 126.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2419.500S 2018-03-24T17:22:22.000+01:00 -100.68577 -18.77039 -18.76410 -14.08728 -10.03949 -10.00247 -9.97805 -9.97096 -9.96141 -9.94090 -9.94014 -9.93631 -9.93602 -9.93301 -9.93254 -9.93097 -9.93014 -9.92836 -9.92594 -9.92370 -9.16437 -6.99080 -6.97602 -6.97597 -0.98786 -0.96161 -0.91893 -0.80378 -0.79920 -0.77196 -0.74589 -0.71558 -0.70565 -0.69276 -0.68375 -0.64786 -0.62174 -0.59130 -0.57309 -0.55198 -0.53495 -0.51439 -0.48399 -0.46946 -0.45808 -0.45022 -0.44287 -0.43538 -0.42992 -0.41755 -0.41612 -0.41033 -0.40651 -0.39974 -0.38593 -0.37508 -0.37330 -0.36504 -0.35259 -0.35036 -0.34900 -0.34273 -0.32723 -0.32669 -0.32327 -0.30363 -0.27667 -0.25484 -0.24901 -0.24845 -0.23459 -0.22388 -0.22125 -0.21431 -0.11234 -0.08140 -0.06409 -0.05697 -0.02180 -0.02138 0.00257 0.05860 0.06946 0.07575 0.07650 0.08482 0.09457 0.10527 0.11299 0.11954 0.12016 0.12557 0.13544 0.14210 0.15245 0.15466 0.15973 0.16774 0.16973 0.18133 0.19139 0.19520 0.20747 0.21587 0.22216 0.22349 0.23043 0.23625 0.24261 0.24494 0.25234 0.26233 0.27052 0.27174 0.27586 0.28148 0.29356 0.30363 0.30543 0.31500 0.33126 0.33223 0.33544 0.33640 0.34353 0.34673 0.35287 0.35853 0.36189 0.36360 0.37188 0.38196 0.38968 0.39328 0.39772 0.40018 0.40679 0.41800 0.43241 0.43381 0.45000 0.45236 0.46221 0.47146 0.47282 0.47663 0.48288 0.50337 0.51659 0.53632 0.54796 0.56126 0.58056 0.58647 0.59272 0.60884 0.61863 0.62225 0.63680 0.64668 0.65555 0.67025 0.67874 0.69741 0.70650 0.72523 0.74213 0.75067 0.76518 0.79485 0.80341 0.80984 0.81177 0.84197 0.87776 0.88883 0.89977 0.92922 0.93514 0.94238 0.96119 0.96674 0.98562 1.01350 1.01794 1.06198 1.06279 1.07197 1.07917 1.08612 1.08899 1.11525 1.12963 1.15450 1.16192 1.17818 1.19062 1.21040 1.22877 1.25339 1.28260 1.34206 1.40956 1.43129 1.45475 1.48541 1.64457 1.67981 5.90377 5.91828 5.92691 8.73356 22.25413 22.39013 22.42979 22.50407 22.53847 22.55497 22.57197 22.59633 22.60389 22.62870 22.65407 22.66486 22.72086 22.73740 22.76172 22.79692 31.49780 41.51906 41.53630 217.61773 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.024321 -0.251369 -0.188114 -0.291442 0.232602 0.163070 0.191708 0.213414 -0.451356 -0.394351 -0.394635 0.373857 -0.279470 0.205994 -0.391002 -0.238825 -0.260107 0.163261 -0.792923 -0.717115 0.318246 0.243401 0.243990 0.247824 0.281266 0.234880 0.230660 0.245604 0.245344 0.270175 0.284717 0.285017 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 N C C C C C C C C C C C C C C C C -0.024321 -0.251369 -0.188114 -0.291442 0.232602 0.163070 0.191708 0.213414 -0.133110 -0.150950 -0.150646 0.373857 -0.031646 0.205994 -0.109736 -0.003945 -0.029447 0.163261 -0.031800 -0.147380 0.00000 -3.47934216e+00 3.62637568e-01 1.46065466e-04 3.46212484e+02 8.09107685e-01 2.13411525e+02 3.59803842e-01 -1.09898127e-01 8.10805334e+01 -6.0682 -2.2146 -0.0009 0.0009 0.0026 2.9483 24.8145 41.6955 56.0889 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 24.7775 41.5900 56.0661 73.6479 75.1559 96.3831 142.7184 178.2926 185.1823 198.5166 231.8145 276.8635 312.4966 319.8891 334.3409 340.9495 376.0075 397.0788 427.0636 459.4966 505.5129 509.9427 545.6585 554.9527 588.4807 590.2812 629.0914 640.5470 651.7587 698.5159 725.6042 741.7921 747.1381 758.0321 792.3448 793.7520 852.4567 870.8508 904.2215 918.4816 948.1482 950.8224 965.9154 986.9602 993.2198 995.3147 996.6063 1016.7941 1038.1039 1038.3964 1115.1106 1129.4113 1151.2950 1162.9880 1176.2796 1206.8642 1221.0156 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