Gaussian 09 GINC-KIMIK2035 CBGUSER 000272810 EM64L-G09RevD.01 14-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 289.6290999999998 0 1 AuxInfo=1/0/N:21,19,20,10,11,17,18,8,9,15,6,7,14,16,12,13,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37ClO1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s2s5s6;s3s5s7;s5;s14;s1s4s14;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20220.inp" -scrdir="/scratch/" chk=000272810.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272810 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 35 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 17 17 18 18 19 19 20 20 21 16 12 13 16 12 13 14 7 8 12 22 9 13 23 10 24 25 11 26 27 11 28 29 30 31 15 16 32 17 18 19 33 20 34 21 35 21 36 37 1.7821 1.2016 1.2037 1.1876 1.4393 1.442 1.4771 1.5525 1.539 1.5375 1.1138 1.5299 1.5286 1.1245 1.5295 1.1119 1.1087 1.5301 1.1095 1.1119 1.5318 1.1075 1.1069 1.1069 1.1083 1.5139 1.5304 1.1424 1.4032 1.4013 1.3972 1.0897 1.3974 1.0947 1.3988 1.089 1.3984 1.0895 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 2 2 5 3 3 5 5 5 5 15 15 16 14 14 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 8 12 22 12 22 22 9 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 5 6 6 5 7 7 15 16 32 16 32 32 17 18 18 4 14 14 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 112.331 126.5923 121.0643 115.5958 104.5426 109.9337 106.8648 109.4356 110.2707 116.901 104.6457 108.146 112.984 107.4675 106.1325 112.3793 110.2956 109.0997 108.9677 110.4275 105.4427 113.7313 108.7041 109.1509 109.2835 109.8049 105.8619 110.0868 109.677 110.4986 110.2281 110.3436 105.9304 110.4565 109.7914 110.2183 110.3414 110.1672 105.7669 124.6793 128.6175 106.683 122.491 130.5165 106.9229 112.4532 110.0835 106.8076 112.1377 109.2753 105.7183 118.524 121.4772 119.9987 120.2885 109.4392 130.2002 119.8575 120.4561 119.6863 119.8545 120.2459 119.8929 120.1488 119.8279 120.0231 120.2005 119.6895 120.11 119.9383 120.0168 120.0449 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 8 8 22 22 6 6 6 13 13 13 23 23 23 6 6 9 9 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 16 16 32 32 5 5 15 15 32 32 14 14 18 18 14 14 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 36 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 6 2 6 3 7 3 7 15 16 32 15 16 32 9 13 23 9 13 23 9 13 23 10 24 25 10 24 25 10 24 25 2 5 2 5 2 5 11 26 27 11 26 27 11 26 27 3 5 3 5 3 5 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 1 4 1 4 1 4 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 174.4734 -7.0416 -6.8097 171.6752 175.3679 -7.3712 -3.4294 173.8315 63.8526 -61.9673 -176.2827 -117.533 116.6471 2.3317 -30.7024 95.1109 -152.067 -147.87 -22.0567 90.7654 93.7829 -140.4038 -27.5817 40.9282 -80.8784 163.7492 156.7869 34.9804 -80.392 -83.8153 154.3782 39.0058 -163.4598 18.1348 73.5144 -104.8911 -45.3424 136.2522 36.4473 -85.5378 159.4356 -85.0971 152.9177 37.8912 158.167 36.1818 -78.8447 -164.6643 18.375 -36.4347 146.6046 81.0879 -95.8728 -57.47 -178.9198 64.6641 65.0893 -56.3606 -172.7767 -179.5405 59.0096 -57.4065 -52.5246 -174.431 69.4475 69.1392 -52.7672 -168.8886 -175.1541 62.9395 -53.1819 63.4777 -174.9406 -58.5246 -175.4016 -53.82 62.5961 -58.748 62.8336 179.2497 104.3207 -75.6085 -130.9813 49.0895 -14.1023 165.9685 177.0181 -6.1285 51.0196 -132.127 -67.9743 108.8791 179.6987 -0.1372 -0.3711 179.7931 -179.6061 1.3385 0.4657 -178.5896 0.0247 -179.8009 179.8618 0.0362 -0.2147 179.8054 178.844 -1.1358 0.2265 -179.7403 -179.9482 0.085 -0.1313 179.8354 179.8485 -0.1847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11714 LenP2D= 37626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.17D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00408 0.00486 0.00600 0.00642 0.00723 0.01003 0.01420 0.01535 0.01750 0.02073 0.02085 0.02100 0.02108 0.02110 0.02113 0.02116 0.02121 0.02234 0.02469 0.03184 0.03617 0.03860 0.04184 0.04276 0.04525 0.04683 0.04846 0.04895 0.05231 0.05313 0.05398 0.05672 0.05931 0.06392 0.06524 0.07332 0.07617 0.07823 0.07942 0.08011 0.08221 0.08418 0.09948 0.11975 0.12204 0.14795 0.15929 0.15993 0.16000 0.16002 0.16007 0.17442 0.18651 0.19261 0.21365 0.21713 0.22009 0.22015 0.23265 0.23652 0.24450 0.24843 0.25057 0.25504 0.25704 0.26412 0.27373 0.27751 0.27947 0.28256 0.28457 0.28927 0.29148 0.29240 0.29660 0.29971 0.31177 0.31894 0.32331 0.32398 0.32416 0.32648 0.32728 0.32784 0.32869 0.32927 0.32963 0.34425 0.34864 0.34880 0.34929 0.34991 0.36596 0.37337 0.39858 0.41675 0.42002 0.45377 0.45876 0.45941 0.47758 0.82494 1.03532 1.06317 RFO step: Lambda=-1.08081972D-06. 1 2 3 0.00191853 0.00000209 0.00000000 0.00000156 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.57646 2.36439 2.36919 2.31055 2.69528 2.68941 2.78856 2.94645 2.95843 2.89609 2.08366 2.91821 2.89780 2.09998 2.91676 2.09490 2.08733 2.91864 2.09325 2.09001 2.92071 2.09060 2.09682 2.09012 2.09518 2.89247 2.90561 2.10329 2.67653 2.67898 2.66893 2.07295 2.66678 2.06821 2.67130 2.06996 2.67384 2.07013 2.07068 1.96418 2.20553 2.11326 1.97881 1.81257 1.95722 1.87581 1.91057 1.92484 2.04724 1.80346 1.88411 2.00697 1.88498 1.82128 1.95580 1.90952 1.89170 1.89603 1.94775 1.86042 1.97652 1.89024 1.89344 1.89851 1.93279 1.86888 1.92477 1.90584 1.92397 1.92861 1.91333 1.86653 1.93195 1.90707 1.92129 1.93110 1.90751 1.86376 2.17720 2.24116 1.86221 2.15998 2.25219 1.86972 1.98724 1.90585 1.81697 2.03108 1.87758 1.82483 2.06438 2.12990 2.08868 2.10113 1.94029 2.23778 2.10072 2.09019 2.09227 2.09140 2.09089 2.10074 2.09287 2.09214 2.09816 2.10204 2.08721 2.09394 2.09065 2.09599 2.09655 3.06377 -0.14992 -0.10035 2.96914 3.05046 -0.14141 -0.06995 3.02137 1.28038 -1.02237 -2.96344 -1.88552 2.09492 0.15385 -0.63542 1.59255 -2.76809 -2.66578 -0.43781 1.48473 1.53929 -2.51593 -0.59339 0.79200 -1.31201 2.94902 2.78476 0.68075 -1.34141 -1.40773 2.77146 0.74930 -2.84829 0.36892 1.33346 -1.73252 -0.74813 2.46907 0.69606 -1.41118 2.84923 -1.42961 2.74634 0.72357 2.82828 0.72105 -1.30173 -2.83260 0.36281 -0.57967 2.61574 1.48179 -1.60599 -1.02766 3.13316 1.08746 1.08415 -1.03821 -3.08391 3.13030 1.00794 -1.03776 -0.90423 -3.03511 1.20655 1.19832 -0.93257 -2.97409 -3.03559 1.11671 -0.92481 1.08231 -3.08412 -1.03662 -3.09208 -0.97532 1.07217 -1.03914 1.07761 3.12511 1.78260 -1.33596 -2.26025 0.90437 -0.22124 2.94339 3.07392 -0.16441 0.79459 -2.44373 -1.27342 1.77145 -3.11765 0.02553 0.00147 -3.13853 3.12035 -0.00244 0.00210 -3.12069 -0.00427 -3.13911 3.13573 0.00089 -0.00288 3.13845 3.11981 -0.02205 0.00349 -3.13593 3.13831 -0.00112 0.00008 3.13950 -3.14125 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-0.00113 -0.00102 -0.00125 0.00105 -0.00051 0.00071 -0.00085 0.00084 -0.00072 -0.00057 -0.00048 -0.00063 -0.00049 -0.00039 -0.00055 -0.00018 -0.00008 -0.00023 0.00256 -0.00053 0.00247 -0.00062 0.00219 -0.00089 0.00010 0.00043 0.00028 -0.00010 0.00023 0.00009 0.00041 0.00074 0.00060 -0.00018 -0.00007 -0.00023 -0.00033 -0.00022 -0.00038 0.00008 0.00019 0.00003 0.00051 0.00035 0.00056 -0.00002 -0.00018 0.00003 0.00035 0.00019 0.00040 0.00156 0.00162 0.00263 0.00270 0.00216 0.00223 0.00229 0.00306 0.00111 0.00188 0.00159 0.00236 -0.00036 -0.00020 -0.00042 -0.00026 0.00031 -0.00021 0.00038 -0.00014 0.00024 0.00018 0.00008 0.00001 -0.00015 -0.00030 0.00037 0.00022 -0.00001 -0.00009 0.00005 -0.00003 -0.00003 0.00005 0.00011 0.00019 3.57651 2.36462 2.36940 2.31091 2.69471 2.68899 2.78848 2.94618 2.95832 2.89599 2.08382 2.91823 2.89769 2.10003 2.91657 2.09487 2.08732 2.91858 2.09326 2.09002 2.92062 2.09057 2.09683 2.09007 2.09525 2.89222 2.90621 2.10337 2.67634 2.67887 2.66876 2.07294 2.66662 2.06825 2.67112 2.06991 2.67365 2.07011 2.07063 1.96403 2.20569 2.11322 1.97926 1.81239 1.95725 1.87562 1.91070 1.92454 2.04725 1.80357 1.88443 2.00670 1.88493 1.82118 1.95568 1.90940 1.89147 1.89607 1.94785 1.86078 1.97645 1.89015 1.89321 1.89852 1.93292 1.86915 1.92472 1.90547 1.92405 1.92856 1.91346 1.86679 1.93191 1.90697 1.92128 1.93109 1.90749 1.86395 2.17712 2.24096 1.86260 2.15992 2.25223 1.86989 1.98772 1.90601 1.81644 2.03146 1.87723 1.82447 2.06431 2.13002 2.08862 2.10093 1.94092 2.23742 2.10079 2.09020 2.09219 2.09138 2.09079 2.10086 2.09286 2.09209 2.09822 2.10211 2.08717 2.09390 2.09060 2.09603 2.09655 3.06245 -0.14976 -0.10284 2.96814 3.04783 -0.14115 -0.07149 3.02272 1.28281 -1.02103 -2.96151 -1.88434 2.09501 0.15453 -0.63454 1.59316 -2.76742 -2.66478 -0.43708 1.48552 1.54073 -2.51476 -0.59215 0.79136 -1.31254 2.94826 2.78402 0.68013 -1.34226 -1.40885 2.77043 0.74805 -2.84724 0.36840 1.33418 -1.73336 -0.74730 2.46835 0.69548 -1.41165 2.84860 -1.43010 2.74595 0.72302 2.82810 0.72097 -1.30196 -2.83005 0.36227 -0.57720 2.61512 1.48398 -1.60688 -1.02757 3.13359 1.08775 1.08405 -1.03798 -3.08382 3.13071 1.00868 -1.03716 -0.90440 -3.03518 1.20632 1.19799 -0.93279 -2.97447 -3.03551 1.11689 -0.92478 1.08282 -3.08377 -1.03606 -3.09210 -0.97550 1.07221 -1.03879 1.07780 3.12551 1.78416 -1.33433 -2.25762 0.90707 -0.21908 2.94561 3.07620 -0.16135 0.79570 -2.44185 -1.27183 1.77380 -3.11802 0.02533 0.00104 -3.13879 3.12066 -0.00265 0.00248 -3.12083 -0.00403 -3.13893 3.13580 0.00090 -0.00303 3.13816 3.12017 -0.02182 0.00348 -3.13602 3.13836 -0.00115 0.00005 3.13955 -3.14114 -0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000050 0.007047 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598103e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 17 17 18 18 19 19 20 20 21 16 12 13 16 12 13 14 7 8 12 22 9 13 23 10 24 25 11 26 27 11 28 29 30 31 15 16 32 17 18 19 33 20 34 21 35 21 36 37 1.8926 1.2512 1.2537 1.2227 1.4263 1.4232 1.4756 1.5592 1.5655 1.5325 1.1026 1.5442 1.5334 1.1113 1.5435 1.1086 1.1046 1.5445 1.1077 1.106 1.5456 1.1063 1.1096 1.106 1.1087 1.5306 1.5376 1.113 1.4164 1.4177 1.4123 1.097 1.4112 1.0945 1.4136 1.0954 1.4149 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 2 2 5 3 3 5 5 5 5 15 15 16 14 14 17 1 1 4 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 14 14 8 12 22 12 22 22 9 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 5 6 6 5 7 7 15 16 32 16 32 32 17 18 18 4 14 14 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 112.539 126.3677 121.0806 113.3773 103.8524 112.1405 107.476 109.4676 110.2852 117.2981 103.3308 107.9514 114.9909 108.0016 104.3515 112.0588 109.4074 108.3864 108.6346 111.5979 106.5945 113.2463 108.3028 108.4859 108.7768 110.7408 107.0787 110.2812 109.1966 110.2353 110.5012 109.6255 106.9446 110.6927 109.2672 110.082 110.6439 109.2921 106.7858 124.7446 128.409 106.6968 123.7579 129.041 107.127 113.8605 109.1973 104.1046 116.3724 107.5772 104.5549 118.28 122.0343 119.6726 120.386 111.1706 128.2156 120.3623 119.7593 119.8784 119.8287 119.7989 120.3636 119.9124 119.8708 120.2157 120.4381 119.5882 119.9737 119.7854 120.0911 120.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 13 13 14 14 12 12 14 14 12 12 12 13 13 13 8 8 8 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 8 8 22 22 6 6 6 13 13 13 23 23 23 6 6 9 9 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 16 16 32 32 5 5 15 15 32 32 14 14 18 18 14 14 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 12 12 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 6 2 6 3 7 3 7 15 16 32 15 16 32 9 13 23 9 13 23 9 13 23 10 24 25 10 24 25 10 24 25 2 5 2 5 2 5 11 26 27 11 26 27 11 26 27 3 5 3 5 3 5 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 1 4 1 4 1 4 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 175.5413 -8.5898 -5.7498 170.1191 174.7785 -8.102 -4.0076 173.1119 73.3601 -58.5777 -169.7925 -108.0323 120.0299 8.8151 -36.4068 91.2463 -158.6 -152.7379 -25.0848 85.0689 88.1946 -144.1523 -33.9986 45.3782 -75.1724 168.9664 159.5547 39.0042 -76.857 -80.6568 158.7927 42.9315 -163.195 21.1373 76.4017 -99.266 -42.8649 141.4674 39.8811 -80.8545 163.2489 -81.9105 157.3539 41.4573 162.0484 41.3128 -74.5837 -162.2963 20.7872 -33.2126 149.8709 84.9 -92.0165 -58.8808 179.5169 62.307 62.1171 -59.4852 -176.695 179.3527 57.7505 -59.4594 -51.8083 -173.8993 69.1305 68.6585 -53.4325 -170.4027 -173.9265 63.9826 -52.9876 62.0119 -176.7069 -59.394 -177.163 -55.8819 61.431 -59.5386 61.7426 179.0554 102.1356 -76.5448 -129.503 51.8167 -12.6759 168.6437 176.1224 -9.4198 45.5267 -140.0155 -72.9615 101.4963 -178.6284 1.4628 0.0841 -179.8248 178.7829 -0.1399 0.1205 -178.8024 -0.2449 -179.8577 179.6639 0.0511 -0.1649 179.8201 178.7518 -1.2632 0.2002 -179.6758 179.8117 -0.0644 0.0044 179.8804 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 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4.644419 2.795163 2.179376 2.982325 3.441442 1.094452 3.926391 2.179621 3.445654 4.966023 5.375170 5.254145 5.507566 7.389398 7.244545 7.593067 7.388367 8.376655 7.087733 3.840013 4.346945 0.000000 5.679900 6.599663 5.777028 7.026446 5.519401 7.465347 6.979642 8.704210 8.217262 9.724940 9.271282 6.406556 5.938862 4.706050 3.444800 5.845921 2.176131 3.927450 1.095378 3.441722 2.180961 7.875837 6.573753 8.486907 9.258837 8.784148 8.005733 10.608798 10.152879 10.187049 9.021409 4.634095 2.504347 5.021758 0.000000 5.223262 4.621630 7.116288 6.054429 5.334903 6.650318 7.110024 7.727177 8.650040 9.135535 9.395176 5.290541 6.502898 4.748891 3.438614 5.220907 3.916226 2.172133 3.439956 1.095464 2.179645 6.740544 6.848037 7.650709 7.750436 9.101749 8.995550 9.894654 9.439342 10.472118 9.300873 5.567351 5.013176 2.505430 4.348091 0.000000 6.090096 6.343888 7.264645 7.406963 6.195203 7.832785 7.804123 9.093996 9.248446 10.331747 10.240393 6.604188 7.014098 5.458726 3.928941 6.324941 3.439931 3.444732 2.179941 2.181497 1.095759 8.007600 7.352864 8.990496 9.371015 9.702570 9.315432 11.199576 10.648109 11.249206 10.108393 5.869823 4.345721 4.350075 2.514235 2.512153 0.000000 0.4868903 0.1888307 0.1710213 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= 243 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 66918 LenC2= 11681 LenP2D= 37414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.96D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1358.07975771290 -1357.70534517763 0.374412535273 -1358.42937281863 -0.724027641005 -1358.54567606331 -0.116303244681 -1358.56027928753 -0.014603224211 -1358.56601415810 -0.005734870576 -1358.56666643281 -0.000652274707 -1358.56670596170 -0.000039528891 -1358.56671470249 -0.000008740788 -1358.56662131352 0.000093388962 -1358.56662016533 0.000001148197 -1358.56662229568 -0.000002130358 -1358.56662251640 -0.000000220715 -1358.56662261339 -0.000000096989 -1358.56662261706 -0.000000003670 -1358.56662261754 -0.000000000482 -1358.56662261755 -0.000000000010 -1358.56662261748 0.000000000065 -1358.56662262 18 1.353870096800e+03 -6.878131227055e+03 2.320861993352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89896076e-01 1.32668386e+00 3.33012546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 8 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 1 1 1 1 -0.034843560 -0.018122640 -0.016940684 -0.036756323 -0.030128740 0.056792630 -0.000109036 0.008437855 -0.074076983 0.054388448 -0.035890051 0.027535292 0.009514076 0.001670101 -0.002458838 -0.007336228 0.010990999 0.005815376 -0.002077998 0.007043227 0.000568298 0.002968604 -0.012804602 0.006028106 0.008053748 0.010291544 -0.009212712 0.006753744 -0.005908306 0.001864274 0.006663828 -0.002314778 -0.003713625 0.034820330 0.032888232 -0.057663454 -0.010089054 -0.012204861 0.073629586 0.011255116 0.003851983 -0.006361015 0.003409652 0.002527515 -0.007572835 -0.021666000 0.042783144 -0.015866573 0.001954913 0.001707577 -0.004367360 0.001702058 -0.008488605 0.009212547 -0.005173178 0.007577117 -0.005960648 -0.001949371 -0.002749018 0.008291910 -0.009147468 0.004970597 0.003088158 -0.001999535 -0.005034184 -0.003476118 -0.000446971 -0.008861300 -0.002440737 0.001035040 0.002218895 -0.000619153 -0.001648012 0.001249208 -0.001748274 0.000285046 -0.001762831 0.000560304 -0.001599307 0.000133835 0.003050631 -0.001118783 -0.000310787 0.000221752 0.000029288 0.002580016 -0.000099201 -0.000396866 0.001324748 -0.000174556 -0.001190369 -0.001131023 0.001036695 0.001651048 -0.001263352 0.018469390 0.002217061 0.000094363 -0.004272487 -0.001459359 0.000664616 -0.001405636 -0.002300623 0.002891440 -0.002603066 -0.001399101 -0.000967895 0.003543598 -0.003994861 0.002045960 0.001325408 0.074076983 0.017515616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1358.58654879912 -1358.58662065182 -0.000071852702 -1358.58661986736 0.000000784463 -1358.58687769402 -0.000257826669 -1358.58687547872 0.000002215306 -1358.58687899232 -0.000003513605 -1358.58687938155 -0.000000389223 -1358.58687941640 -0.000000034857 -1358.58687941938 -0.000000002976 -1358.58687941987 -0.000000000490 -1358.58687941986 0.000000000008 -1358.58687941987 -0.000000000008 -1358.58687942 12 1.352909509320e+03 -6.832386503327e+03 2.298506982112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707009 -18.821558 -18.779221 -18.773703 -14.075326 -10.062417 -10.034348 -10.032147 -9.997316 -9.941432 -9.938736 -9.936239 -9.919152 -9.917495 -9.916951 -9.915071 -9.913544 -9.913281 -9.911825 -9.905436 -9.903607 -9.185675 -7.010376 -6.999295 -6.997311 -1.029025 -0.998043 -0.979054 -0.899280 -0.805235 -0.782598 -0.770107 -0.736852 -0.700948 -0.699581 -0.685586 -0.664109 -0.623363 -0.584956 -0.576465 -0.560662 -0.554381 -0.546560 -0.511237 -0.492500 -0.475573 -0.466511 -0.454664 -0.442733 -0.437459 -0.425212 -0.414488 -0.410509 -0.408801 -0.405088 -0.402836 -0.389835 -0.385629 -0.380842 -0.374316 -0.365966 -0.361354 -0.349597 -0.346297 -0.336564 -0.335479 -0.323938 -0.319227 -0.310722 -0.296681 -0.290034 -0.284487 -0.282095 -0.281454 -0.271495 -0.259013 -0.249283 -0.236682 -0.233300 -0.227800 -0.100558 -0.084284 -0.060961 -0.047773 -0.045661 -0.026946 0.061351 0.073399 0.077738 0.081505 0.090115 0.091199 0.096797 0.100946 0.111441 0.119896 0.124619 0.128425 0.137725 0.139465 0.142757 0.151076 0.155005 0.156824 0.159956 0.166738 0.167961 0.181513 0.185441 0.191020 0.195710 0.203195 0.207079 0.213053 0.217735 0.222968 0.227710 0.231630 0.247553 0.255123 0.259183 0.264882 0.275722 0.280592 0.287639 0.291338 0.296564 0.299230 0.312293 0.319674 0.322309 0.325166 0.335866 0.337256 0.343354 0.354694 0.360274 0.367619 0.377241 0.379338 0.383429 0.388796 0.397200 0.398748 0.403996 0.411388 0.419398 0.426264 0.430164 0.443110 0.452302 0.453955 0.462640 0.470478 0.470949 0.479847 0.486537 0.501619 0.507414 0.515173 0.524539 0.533995 0.546412 0.572157 0.591608 0.597303 0.609267 0.614051 0.617796 0.636869 0.649321 0.652581 0.679566 0.684635 0.702788 0.713391 0.720763 0.723184 0.755690 0.769470 0.772072 0.783207 0.790860 0.813826 0.827425 0.850472 0.862878 0.880551 0.888860 0.896536 0.908528 0.926264 0.936807 0.944738 0.967659 0.979509 0.987539 1.010119 1.011686 1.027642 1.038977 1.056633 1.061609 1.087896 1.095137 1.107888 1.112074 1.124291 1.151275 1.164752 1.169285 1.190061 1.215089 1.259830 1.264420 1.324234 1.348575 1.367001 1.418185 1.466095 1.500121 1.532014 1.650992 1.692795 1.761265 5.885090 5.908346 5.919895 8.749700 22.288922 22.374727 22.426686 22.459513 22.508773 22.527229 22.547888 22.602853 22.605710 22.619607 22.646977 22.656699 22.660560 22.675468 22.677924 22.768910 31.495336 41.484650 41.528942 41.563056 217.639412 137.016887 29.115589 29.116934 29.116309 22.043379 15.956118 15.956245 15.955989 15.956431 15.956167 15.956242 15.955416 15.954619 15.955937 15.955916 15.955611 15.954129 15.957649 15.957759 15.958205 15.958199 21.398430 20.480661 20.495972 20.498116 2.687611 2.400958 2.655186 2.234217 1.523412 1.456812 2.559900 1.731962 1.510295 1.565777 1.610036 1.698952 1.865351 1.547846 1.430608 1.579992 1.525102 1.508578 1.398100 1.307399 1.580066 1.156018 1.490240 1.515960 1.614379 1.323106 1.840440 1.479297 1.760609 1.366496 1.534823 1.815512 1.716755 1.355633 1.499813 1.647470 1.491484 1.451290 1.408204 1.422568 1.117947 1.300220 1.374352 1.387497 1.225198 1.375189 2.335346 2.327005 1.419842 2.257734 2.249838 2.224399 1.188675 1.576368 2.243982 2.227240 2.180321 1.868464 1.411041 2.216729 2.518760 1.673851 1.333866 1.551029 1.114365 1.338857 1.261496 1.134569 1.282932 1.372739 1.303903 1.147879 1.245570 1.572864 1.327215 1.545153 1.616981 1.667817 1.431060 1.523650 1.659859 1.814094 1.593134 1.290126 1.277110 1.658158 1.309009 1.664449 1.330178 1.343337 1.244497 1.675212 1.603563 1.819948 1.291521 1.657404 1.307806 1.449397 1.503394 1.612715 1.529968 1.583704 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74387 1.22397 0.97503 1.01047 1.09328 0.91659 1.78929 1.79931 1.79804 0.22864 0.22764 0.22814 0.74734 0.87851 0.85725 0.71076 0.90214 0.91636 1.13252 0.85912 0.97596 0.86281 1.19468 1.02598 1.15620 0.35261 0.33544 0.30737 1.13253 0.85914 0.97744 0.85368 1.21900 1.10796 1.04754 0.41641 0.38543 0.20946 1.13259 0.85902 0.98915 0.84756 1.11170 1.23722 1.01084 0.25677 0.31538 0.31730 1.15928 0.83085 0.82798 0.72221 0.99982 1.08295 0.98724 0.17083 0.35983 0.07135 1.17429 0.81402 0.71955 0.64814 0.85209 0.87521 0.90928 0.03022 0.07240 0.16027 1.17428 0.81402 0.71905 0.63806 0.88212 0.90447 0.85353 0.10629 0.11509 0.01581 1.17430 0.81420 0.72338 0.64585 0.85169 0.86559 0.93707 0.07288 0.12846 0.22326 1.17427 0.81424 0.72215 0.65352 0.84599 0.89235 0.92624 0.08409 0.14248 0.18296 1.17429 0.81426 0.72265 0.63102 0.87000 0.91471 0.87271 0.11030 0.17487 0.09269 1.17429 0.81428 0.72247 0.63240 0.90630 0.87576 0.87601 0.18599 0.11011 0.10536 1.17460 0.81391 0.79501 0.27158 0.88724 0.75770 0.81878 0.07757 0.12226 0.08263 1.17461 0.81396 0.79588 0.27461 0.83548 0.75541 0.87037 0.13747 0.14437 0.05516 1.17430 0.81393 0.72794 0.66926 0.83576 0.83306 0.95379 0.04103 0.00075 0.18991 1.17438 0.81400 0.75283 0.38636 0.84092 0.83701 0.91057 -0.06789 0.07662 -0.21961 1.17484 0.81370 0.79689 0.54649 0.79295 0.89205 0.69903 0.07266 0.10917 0.17198 1.17439 0.81404 0.75350 0.56151 0.87574 0.82479 0.91130 0.12778 0.17031 0.20348 1.17439 0.81398 0.75494 0.56629 0.87491 0.83410 0.90355 0.07700 0.20029 0.12378 1.17441 0.81414 0.75518 0.52776 0.86870 0.83301 0.90441 0.08943 0.20032 0.06087 1.17441 0.81413 0.75589 0.53126 0.86980 0.82018 0.91574 0.08335 0.12541 0.14972 1.17443 0.81416 0.75695 0.53745 0.88280 0.82433 0.89132 0.17312 0.16777 0.01208 0.51318 0.21557 0.50865 0.21889 0.51172 0.26037 0.51355 0.24826 0.51390 0.27973 0.51010 0.25040 0.51363 0.27319 0.51326 0.29400 0.51458 0.27068 0.51268 0.27515 0.49555 0.20953 0.51503 0.24388 0.51017 0.21298 0.51554 0.25310 0.51534 0.25284 0.51544 0.25183 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O 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 H H H H -0.046625 -0.202687 -0.208592 -0.077528 -0.212353 -0.255478 -0.222718 -0.436667 -0.438293 -0.377509 -0.402975 0.198722 0.142682 -0.239722 0.494814 -0.069758 -0.416854 -0.323227 -0.228233 -0.239891 -0.234405 0.271247 0.272462 0.227906 0.238198 0.206374 0.239494 0.213183 0.192743 0.214741 0.212174 0.294920 0.241089 0.276850 0.231361 0.231826 0.232731 0.00000 7.41221066e-01 1.51723990e+00 2.97737832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8840 3.8564 0.7568 4.3582 -110.9118 -136.0201 -134.9140 -5.2316 3.0601 2.4991 16.3702 -8.7381 -7.6321 -5.2316 3.0601 2.4991 40.5287 99.2595 12.9193 17.8334 61.4147 28.4780 -6.1465 22.0123 4.9803 13.3816 -5843.4557 -1864.3449 -1143.3499 -301.6875 -224.0422 -144.3220 -37.9762 -126.9098 -0.7151 -1269.5830 -1154.0274 -475.0879 -31.6928 -32.8551 -62.4934 0 -1358.5868794 7.651E-9 1.076E-4 12.1708514,-6.4965963,-5.6742551,-3.8895518,2.2750828,1.858036 C01 [X(C16H16Cl1N1O3)] 0.7412211 1.5172399 0.2977378 @ 0.000047693 -0.000062050 0.000017378 -0.000136881 -0.000033536 0.000194119 0.000062047 -0.000108633 -0.000198906 0.000212487 -0.000158479 0.000131028 0.000073438 0.000008679 0.000036950 0.000117326 -0.000003593 -0.000082162 -0.000005888 -0.000158267 0.000106770 0.000005183 -0.000080542 0.000006479 0.000058869 0.000006605 -0.000039576 -0.000014682 0.000080124 0.000007676 0.000005222 -0.000018261 0.000013567 0.000237365 -0.000074006 -0.000553570 -0.000243850 0.000214571 0.000362261 -0.000049483 0.000223057 0.000307824 -0.000013967 0.000005826 -0.000080161 -0.000296802 0.000063538 -0.000220700 -0.000034199 -0.000016795 0.000112224 -0.000068026 0.000127736 -0.000000843 0.000018639 -0.000056046 0.000059466 0.000039725 0.000028394 -0.000115522 0.000066535 -0.000046397 -0.000010420 -0.000005492 0.000032856 0.000065852 -0.000021814 0.000037299 -0.000043506 -0.000006477 0.000033066 -0.000025108 -0.000003363 0.000037165 0.000008569 -0.000005858 -0.000018603 0.000028270 -0.000036648 -0.000012865 -0.000010516 -0.000039785 -0.000020883 -0.000021668 -0.000016092 -0.000003315 -0.000006633 -0.000018267 0.000009269 0.000020909 -0.000025312 -0.000011040 -0.000009700 0.000050085 0.000005197 -0.000076039 -0.000010318 0.000010761 0.000021152 0.000006913 -0.000009973 -0.000017598 0.000016623 -0.000019598 0.000021709 0.000003749 -0.000000239 -0.000014444 0.000031302 -0.000011021 0.000004868 289.6290999999998 AuxInfo=1/0/N:21,19,20,10,11,17,18,8,9,15,6,7,14,16,12,13,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37ClO1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s2s5s6;s3s5s7;s5;s14;s1s4s14;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000272810 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.6290999999998 0 1 AuxInfo=1/0/N:21,19,20,10,11,17,18,8,9,15,6,7,14,16,12,13,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37ClO1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s2s5s6;s3s5s7;s5;s14;s1s4s14;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20932.inp" -scrdir="/scratch/" chk=000272810-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272810 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 35 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000540 0.000140 0.052346 0.020409 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.187965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.3831948215 250 580 250 80 80 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 AuxInfo=1/0/N:21,19,20,10,11,17,18,8,9,15,6,7,14,16,12,13,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37ClO1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s2s5s6;s3s5s7;s5;s14;s1s4s14;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738803 0.000000 5.322093 4.691062 0.000000 2.723571 3.135006 4.352219 0.000000 4.157947 2.373564 2.362248 2.819119 0.000000 6.223123 2.509323 3.641628 4.129079 2.374656 0.000000 6.480553 3.646094 2.518963 4.710527 2.379549 1.559196 0.000000 6.477864 3.198607 4.325900 3.955615 3.251642 1.565534 2.611335 0.000000 7.611804 5.024028 3.079048 5.680248 3.726603 2.650342 1.544248 3.019596 0.000000 7.739062 4.692763 4.740441 5.218397 4.374014 2.578414 2.976145 1.543482 2.541888 0.000000 7.703543 5.303745 3.816450 5.443805 4.246714 3.024324 2.579303 2.534745 1.544478 1.545572 0.000000 4.880005 1.251179 3.559103 3.095233 1.426281 1.532545 2.433927 2.498122 3.829767 3.858791 4.218784 0.000000 5.206094 3.562018 1.253722 3.824360 1.423174 2.425928 1.533447 3.287193 2.595576 3.930980 3.352588 2.369775 0.000000 2.836880 3.020641 2.891251 2.486994 1.475642 3.810484 3.791234 4.514968 5.053415 5.689250 5.500586 2.589942 2.524137 0.000000 3.165426 3.420776 3.874841 3.696774 2.519454 4.654105 4.643030 5.639948 6.047369 6.874017 6.732088 3.317302 3.536594 1.530628 0.000000 1.892582 3.187333 3.956946 1.222692 2.456383 4.367057 4.706618 4.599957 5.836642 5.870336 5.899530 3.111337 3.569591 1.537581 2.607262 0.000000 3.939914 4.724326 4.025094 4.889764 3.452073 5.594099 5.232111 6.689813 6.526562 7.769719 7.393822 4.448396 4.047754 2.530442 1.416360 3.736413 0.000000 3.571552 3.134531 5.093322 4.094863 3.286683 4.981113 5.330059 5.975410 6.833851 7.354900 7.480817 3.527331 4.510753 2.579633 1.417653 3.176451 2.450270 0.000000 4.872890 5.572054 5.312301 6.099222 4.678709 6.634119 6.321321 7.842359 7.656933 8.955423 8.632000 5.474541 5.293499 3.839246 2.454184 4.937332 1.412337 2.832081 0.000000 4.573768 4.306446 6.158010 5.478852 4.555117 6.125666 6.401608 7.241970 7.919608 8.597618 8.705628 4.755176 5.652914 3.866826 2.447744 4.523515 2.820765 1.411201 2.446921 0.000000 5.142991 5.401890 6.254983 6.346494 5.131907 6.867811 6.841693 8.086717 8.291613 9.329210 9.226907 5.604546 5.987291 4.363020 2.833187 5.258008 2.446244 2.452889 1.413591 1.414934 0.000000 7.049871 2.791426 4.550977 5.025230 3.248122 1.102624 2.223227 2.194827 3.168005 2.992950 3.657495 2.176276 3.340834 4.642759 5.243125 5.243035 6.164485 5.352277 7.043763 6.345671 7.126519 0.000000 6.964591 3.954258 2.945082 5.478230 2.841806 2.175787 1.111262 3.518011 2.163395 3.871347 3.495800 2.864939 2.105026 4.155985 4.665713 5.294713 5.078253 5.278412 5.986023 6.156172 6.475478 2.395850 0.000000 5.674563 3.244034 4.015790 3.069316 2.976890 2.198453 2.981817 1.108574 3.422620 2.169043 2.775332 2.566411 3.133790 4.001404 5.302519 3.838433 6.377350 5.750668 7.621062 7.103532 7.938489 3.081724 4.004351 0.000000 6.790559 3.137451 5.327525 4.221419 3.916336 2.182168 3.536380 1.104568 4.025770 2.203975 3.509044 2.859277 4.225031 5.078712 6.087029 4.977518 7.257755 6.181863 8.329656 7.410993 8.399354 2.405958 4.298384 1.774382 0.000000 8.558919 5.521706 4.034171 6.599689 4.530804 3.059408 2.164734 3.513695 1.107701 2.841713 2.171124 4.409848 3.491000 5.921714 6.772836 6.761374 7.226827 7.444074 8.246368 8.437227 8.806021 3.199443 2.356036 4.167021 4.356321 0.000000 7.747697 5.739074 2.713817 6.080358 4.057982 3.551819 2.165864 3.980798 1.105985 3.506599 2.195104 4.497213 2.704154 5.203835 6.173106 6.099028 6.434173 7.132637 7.571114 8.171610 8.370983 4.138797 2.576437 4.184505 5.035871 1.780391 0.000000 8.112081 5.348045 5.524228 5.479187 5.156670 3.529095 4.019929 2.174663 3.506621 1.106299 2.193255 4.644488 4.802093 6.354681 7.629770 6.301302 8.586197 8.090780 9.815025 9.384234 10.176845 3.946726 4.960362 2.488923 2.520911 3.821107 4.359088 0.000000 8.588527 5.065616 5.400844 6.106341 4.988534 2.848048 3.277455 2.190489 2.778506 1.109589 2.184487 4.299645 4.525505 6.393404 7.433238 6.699372 8.302315 7.812524 9.394833 8.965218 9.697818 2.850371 3.924536 3.094540 2.549280 2.627860 3.816996 1.780621 0.000000 8.717621 6.387333 4.622592 6.464918 5.321138 4.052107 3.520584 3.501851 2.176262 2.194883 1.106047 5.311376 4.328815 6.549987 7.781663 6.946145 8.370505 8.565576 9.603049 9.772694 10.247578 4.552358 4.300527 3.768959 4.366201 2.453571 2.551016 2.517557 2.543047 0.000000 7.017368 5.311460 3.406642 4.823657 4.002072 3.371088 2.910222 2.763282 2.188752 2.179533 1.108723 4.232698 3.152398 5.050993 6.413752 5.302456 7.068590 7.269562 8.387667 8.556010 9.057362 4.230119 3.941823 2.541171 3.779574 3.089347 2.495034 2.533506 3.097365 1.777894 0.000000 3.068388 4.048865 2.338084 3.019892 2.053486 4.366505 3.981042 4.999267 5.025138 5.959779 5.489816 3.412638 2.491738 1.113014 2.147224 2.112607 2.557263 3.453713 3.966340 4.590419 4.798378 5.285334 4.372548 4.405462 5.721467 5.974769 4.945367 6.606890 6.728778 6.456660 4.914109 0.000000 4.206643 5.300008 3.472976 5.081055 3.575614 5.760777 5.138361 6.787630 6.252445 7.708110 7.125475 4.795524 3.825958 2.715161 2.179853 3.964351 1.096958 3.443792 2.177519 3.917718 3.439805 6.437500 5.040280 6.416008 7.490659 7.013231 5.987726 8.512205 8.294646 8.030743 6.725753 2.276081 0.000000 3.592766 2.418858 5.409565 3.631749 3.277818 4.641185 5.299017 5.467757 6.796307 6.936996 7.273798 3.141960 4.644419 2.795162 2.179375 2.982324 3.441441 1.094452 3.926391 2.179621 3.445653 4.966022 5.375169 5.254145 5.507566 7.389398 7.244544 7.593067 7.388367 8.376655 7.087733 3.840012 4.346944 0.000000 5.679900 6.599663 5.777028 7.026446 5.519401 7.465347 6.979641 8.704210 8.217262 9.724940 9.271282 6.406555 5.938862 4.706050 3.444800 5.845921 2.176131 3.927449 1.095378 3.441722 2.180961 7.875837 6.573752 8.486907 9.258837 8.784147 8.005732 10.608798 10.152879 10.187049 9.021408 4.634095 2.504348 5.021757 0.000000 5.223262 4.621630 7.116288 6.054429 5.334902 6.650318 7.110024 7.727177 8.650040 9.135535 9.395175 5.290541 6.502898 4.748891 3.438613 5.220907 3.916226 2.172133 3.439956 1.095464 2.179645 6.740543 6.848036 7.650708 7.750436 9.101749 8.995550 9.894654 9.439341 10.472118 9.300873 5.567351 5.013176 2.505430 4.348091 0.000000 6.090096 6.343888 7.264645 7.406963 6.195202 7.832785 7.804122 9.093996 9.248446 10.331747 10.240393 6.604188 7.014098 5.458725 3.928941 6.324941 3.439930 3.444732 2.179941 2.181498 1.095759 8.007601 7.352863 8.990496 9.371015 9.702571 9.315431 11.199576 10.648108 11.249206 10.108393 5.869822 4.345720 4.350075 2.514234 2.512153 0.000000 C16H16ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.6290999999998 AuxInfo=1/0/N:21,19,20,10,11,17,18,8,9,15,6,7,14,16,12,13,1,5,4,2,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:37ClO1O1O1NCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9s10;s2s5s6;s3s5s7;s5;s14;s1s4s14;s15;s15;s17;s18;s19s20;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4868903 0.1888307 0.1710213 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= 13203 NPrTT= 66918 LenC2= 11681 LenP2D= 37414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.96D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 243 243 243 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1358.10150234817 -1357.53411168779 0.567390660378 -1358.25031241607 -0.716200728276 -1358.54790431675 -0.297591900684 -1358.53887767760 0.009026639146 -1358.56554364479 -0.026665967182 -1358.58632871477 -0.020785069984 -1358.58667026053 -0.000341545764 -1358.58669417603 -0.000023915497 -1358.58670260895 -0.000008432915 -1358.58686533055 -0.000162721600 -1358.58686565378 -0.000000323236 -1358.58686509943 0.000000554353 -1358.58686701360 -0.000001914174 -1358.58686710872 -0.000000095113 -1358.58686711154 -0.000000002820 -1358.58686711260 -0.000000001065 -1358.58686711268 -0.000000000077 -1358.58686711265 0.000000000030 -1358.58686711 19 1.352909538982e+03 -6.832386799473e+03 2.298507198556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.18D+02 7.41D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.20D+02 3.72D+00. 111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.25D-01 7.42D-02. 111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.64D-04 1.52D-03. 86 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.20D-08 1.67D-05. 11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.93D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.69D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.620 -13.445 157.382 4.712 11.755 169.787 374.446 -30.749 276.069 9.473 45.242 380.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685.700S 2018-03-14T05:04:44.000+01:00 -100.70700 -18.82154 -18.77923 -18.77370 -14.07534 -10.06241 -10.03435 -10.03214 -9.99732 -9.94143 -9.93873 -9.93625 -9.91915 -9.91750 -9.91695 -9.91507 -9.91355 -9.91327 -9.91182 -9.90544 -9.90361 -9.18567 -7.01037 -6.99929 -6.99730 -1.02901 -0.99804 -0.97905 -0.89928 -0.80523 -0.78260 -0.77010 -0.73685 -0.70095 -0.69958 -0.68559 -0.66411 -0.62336 -0.58496 -0.57647 -0.56066 -0.55438 -0.54656 -0.51124 -0.49250 -0.47557 -0.46650 -0.45466 -0.44273 -0.43746 -0.42521 -0.41448 -0.41051 -0.40880 -0.40509 -0.40283 -0.38983 -0.38563 -0.38084 -0.37432 -0.36596 -0.36136 -0.34960 -0.34630 -0.33657 -0.33548 -0.32394 -0.31923 -0.31072 -0.29668 -0.29004 -0.28448 -0.28209 -0.28146 -0.27149 -0.25901 -0.24929 -0.23668 -0.23330 -0.22780 -0.10055 -0.08428 -0.06097 -0.04777 -0.04566 -0.02694 0.06135 0.07340 0.07774 0.08152 0.09012 0.09119 0.09679 0.10095 0.11145 0.11989 0.12462 0.12842 0.13772 0.13947 0.14276 0.15108 0.15501 0.15682 0.15995 0.16674 0.16796 0.18151 0.18544 0.19102 0.19570 0.20321 0.20709 0.21305 0.21774 0.22298 0.22772 0.23163 0.24758 0.25515 0.25918 0.26488 0.27574 0.28060 0.28762 0.29134 0.29658 0.29923 0.31229 0.31966 0.32231 0.32519 0.33583 0.33727 0.34336 0.35470 0.36027 0.36762 0.37724 0.37932 0.38341 0.38881 0.39719 0.39875 0.40399 0.41137 0.41939 0.42626 0.43018 0.44312 0.45229 0.45394 0.46264 0.47047 0.47095 0.47984 0.48651 0.50161 0.50738 0.51517 0.52457 0.53399 0.54642 0.57221 0.59158 0.59730 0.60927 0.61405 0.61778 0.63694 0.64932 0.65257 0.67960 0.68463 0.70278 0.71341 0.72077 0.72322 0.75572 0.76948 0.77215 0.78321 0.79085 0.81380 0.82746 0.85049 0.86290 0.88053 0.88888 0.89655 0.90852 0.92628 0.93682 0.94476 0.96768 0.97950 0.98754 1.01013 1.01169 1.02764 1.03899 1.05663 1.06161 1.08790 1.09514 1.10789 1.11209 1.12429 1.15128 1.16477 1.16932 1.19006 1.21510 1.25984 1.26443 1.32422 1.34857 1.36699 1.41818 1.46608 1.50014 1.53201 1.65101 1.69281 1.76126 5.88511 5.90835 5.91990 8.74971 22.28892 22.37473 22.42669 22.45951 22.50878 22.52723 22.54789 22.60286 22.60571 22.61961 22.64697 22.65670 22.66056 22.67547 22.67792 22.76891 31.49533 41.48467 41.52894 41.56306 217.63942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O 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 H H H H -0.046635 -0.202707 -0.208598 -0.077528 -0.212190 -0.255565 -0.222467 -0.436526 -0.438345 -0.377583 -0.403036 0.198847 0.142514 -0.240228 0.494922 -0.069638 -0.416832 -0.323261 -0.228281 -0.239902 -0.234363 0.271247 0.272473 0.227864 0.238159 0.206350 0.239487 0.213190 0.192760 0.214765 0.212186 0.295021 0.241094 0.276871 0.231381 0.231833 0.232721 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C C C C C C C C C C C -0.046635 -0.202707 -0.208598 -0.077528 -0.212190 0.015681 0.050006 0.029497 0.007493 0.028367 0.023915 0.198847 0.142514 0.054793 0.494922 -0.069638 -0.175737 -0.046390 0.003100 -0.008069 -0.001642 0.00000 -8.59204657e-01 -1.47021556e+00 2.02324932e-01 2.32619643e+02 -1.34445317e+01 1.57382417e+02 4.71246407e+00 1.17548799e+01 1.69786931e+02 -0.0020 -0.0010 -0.0008 4.8363 6.3478 14.7856 29.8029 32.0233 44.0613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3899 31.9991 44.0296 51.6568 71.8975 87.6311 106.7665 116.4481 141.6556 194.1599 200.1634 221.5653 224.9949 247.8673 321.8213 326.6555 348.7508 374.0783 405.7545 415.1843 421.2578 440.4930 456.6781 514.7943 532.0966 563.7870 597.4290 616.4100 620.1320 643.1185 659.8302 702.5275 720.7832 758.6690 768.5128 783.5858 801.3329 821.1059 852.1410 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2.2380 2.4419 2.1088 1.9320 1.9362 2.1845 1.1859 2.7702 2.4803 1.0599 1.3815 1.1795 2.1673 1.3732 1.4574 1.3901 1.5579 1.6495 1.4595 2.4149 1.6703 1.7545 1.3670 1.4292 1.2977 1.3674 1.4423 6.6610 2.1419 1.0839 1.0840 1.0857 1.0876 2.2273 6.0921 5.9420 11.9467 12.0299 12.6658 1.0800 1.0796 1.0653 1.0624 1.0634 1.0647 1.0966 1.0980 1.0924 1.1024 1.0950 1.0875 1.0878 1.0926 1.0963 1.1005 0.0038 0.0030 0.0076 0.0079 0.0190 0.0212 0.0428 0.0442 0.0644 0.1351 0.1107 0.1686 0.1340 0.1268 0.1447 0.4741 0.2650 0.4249 0.2731 0.5342 0.9047 0.3206 0.7705 0.6389 0.6633 0.6983 1.0212 1.4467 0.9931 1.5918 1.4791 0.5608 1.2166 0.8784 1.0596 0.8844 1.4477 0.9781 1.3044 0.5468 1.1304 1.0022 0.9215 0.7487 1.4272 2.2019 0.8415 2.5412 0.8483 1.5127 1.4001 1.5978 1.4068 1.2996 1.3411 1.5456 0.8769 2.0969 1.9804 0.8633 1.1438 0.9964 1.8565 1.2046 1.2988 1.2993 1.4744 1.6218 1.4451 2.4157 1.7014 1.8198 1.4369 1.5208 1.3854 1.4657 1.5683 7.5348 2.6390 1.3616 1.3774 1.3809 1.3999 2.8947 9.1261 9.1067 18.7136 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