Gaussian 09 GINC-KIMIK2026 CBGUSER 000257685 EM64L-G09RevD.01 22-Feb-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 291.6696999999998 0 1 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17576.inp" -scrdir="/scratch/" chk=000257685.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 000257685 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 35 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 4 7 8 13 21 22 5 6 23 9 24 25 10 11 12 26 27 16 17 28 29 30 14 31 15 32 33 34 35 14 15 36 37 18 38 19 39 20 40 20 41 42 43 44 45 46 47 1.7274 1.5021 1.4912 1.4166 1.4288 1.49 1.49 1.551 1.5214 1.1294 1.5252 1.1083 1.109 1.4036 1.4027 1.5285 1.1153 1.1145 1.4181 1.4191 1.1 1.0957 1.0967 1.3923 1.0929 1.3924 1.0937 1.0956 1.0965 1.0977 1.4136 1.4137 1.0876 1.0872 1.3931 1.0879 1.3903 1.09 1.3948 1.0902 1.3977 1.0904 1.1011 1.1045 1.1021 1.1022 1.1043 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 7 13 13 21 2 2 2 5 5 6 4 4 4 9 9 24 4 4 10 2 2 2 12 12 26 2 2 16 5 5 5 28 28 29 6 6 14 6 6 15 7 7 7 33 33 34 3 3 14 10 10 13 11 11 13 8 8 18 8 8 19 16 16 20 17 17 20 1 1 18 3 3 3 42 42 43 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 7 8 8 21 22 22 5 6 23 6 23 23 9 24 25 24 25 25 10 11 11 12 26 27 26 27 27 16 17 17 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 14 15 15 13 36 36 13 37 37 18 38 38 19 39 39 20 40 40 20 41 41 18 19 19 42 43 44 43 44 44 45 46 47 46 47 47 113.4418 120.7858 118.6441 116.1454 116.1128 111.2367 111.532 111.1978 106.3367 113.5644 108.1584 105.5613 112.2931 110.2407 109.8446 110.0363 109.3223 104.8357 121.7406 119.9958 118.1651 114.3398 108.4101 107.5222 110.2017 110.1752 105.8068 120.6975 120.7018 118.4102 111.4369 112.0475 110.978 107.5632 107.2794 107.2987 121.221 119.9328 118.8447 121.3784 119.9454 118.6755 111.1079 111.8853 111.7563 107.4635 107.413 106.9623 120.7795 120.6602 118.2388 120.5609 118.9314 120.5029 120.421 119.1001 120.4714 120.7589 120.5819 118.6568 120.7289 120.4492 118.8082 119.336 120.2653 120.3985 119.4036 120.3151 120.2812 119.3615 119.2774 121.3611 113.8705 109.4349 109.4217 108.4962 108.5666 106.8081 109.403 109.4534 113.8491 106.8097 108.536 108.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 2 6 6 6 23 23 23 2 2 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 2 2 2 26 26 26 27 27 27 2 2 17 17 2 2 16 16 6 6 31 31 6 6 32 32 3 3 15 15 3 3 14 14 8 8 38 38 8 8 39 39 16 16 40 40 17 17 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 23 5 6 23 12 26 27 12 26 27 16 17 16 17 14 15 14 15 42 43 44 42 43 44 45 46 47 45 46 47 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 33 34 35 33 34 35 33 34 35 18 38 18 38 19 39 19 39 13 36 13 36 13 37 13 37 10 36 10 36 11 37 11 37 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 18 -99.934 132.1879 17.7616 50.1238 -77.7542 167.8194 74.6202 -162.0111 -48.0481 -76.132 47.2368 161.1997 -159.8806 25.2144 -11.333 173.762 25.9038 -160.7214 159.5333 -27.0919 63.9137 -57.6884 -174.403 -71.8765 166.5214 49.8068 174.462 57.7457 -63.9227 -49.7323 -166.4485 71.8831 141.9649 -94.9529 20.0842 -91.4393 31.6428 146.6799 25.3726 148.4547 -96.5082 -18.006 165.6685 -144.7773 38.8973 96.9029 -79.4226 60.7433 -59.8391 -179.7644 -62.4537 176.964 57.0387 -177.0789 62.3387 -57.5866 -177.7809 2.6618 -1.3906 179.052 177.8307 -1.8605 1.3752 -178.316 176.6846 -63.2007 56.7216 54.2867 174.4014 -65.6763 -62.0999 58.0148 177.9371 -174.8478 4.5682 0.1718 179.5877 174.9414 -3.7004 -0.0779 -178.7197 0.7497 179.96 -179.6882 -0.4779 -0.7159 -179.7265 178.9791 -0.0315 173.4795 -5.7183 -0.0523 -179.2501 -173.505 5.4919 0.0348 179.0317 -0.3405 179.8151 -179.7675 0.388 0.1545 -179.7392 178.8183 -1.0754 -179.6415 0.4212 0.2027 -179.7346 179.7339 -0.3288 -0.3724 179.565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 15046 LenP2D= 46900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.44D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00232 0.00384 0.00423 0.00500 0.00552 0.00620 0.00682 0.00782 0.01126 0.01336 0.01437 0.01747 0.01793 0.01833 0.01923 0.01992 0.02028 0.02044 0.02074 0.02100 0.02112 0.02124 0.02136 0.02145 0.02158 0.02170 0.02176 0.02238 0.03358 0.03809 0.03854 0.04122 0.04864 0.05357 0.05448 0.05512 0.05593 0.05597 0.05809 0.06922 0.06924 0.07096 0.07226 0.07355 0.08405 0.09610 0.12388 0.13091 0.15409 0.15664 0.15932 0.15945 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16030 0.16055 0.16076 0.16123 0.16193 0.16228 0.19911 0.20750 0.21120 0.21712 0.22011 0.22022 0.22592 0.22943 0.23607 0.23906 0.24692 0.24835 0.24998 0.24999 0.25795 0.26534 0.27181 0.28705 0.29681 0.30012 0.30643 0.30758 0.31706 0.32138 0.32544 0.32636 0.32729 0.32842 0.33155 0.33221 0.33415 0.33433 0.33451 0.33547 0.33568 0.33792 0.33903 0.34001 0.34035 0.34090 0.34120 0.34172 0.34334 0.34571 0.34709 0.34748 0.34780 0.35000 0.35114 0.35434 0.37345 0.39653 0.40495 0.40873 0.41559 0.41748 0.43837 0.44313 0.44824 0.44878 0.45423 0.46159 0.46366 0.46804 0.46961 0.52409 RFO step: Lambda=-2.41780039D-07. 1 2 3 0.00207272 0.00000269 0.00000000 0.00000832 0.00000805 0.00000805 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 3.46209 2.82512 2.79080 2.65843 2.64618 2.77218 2.77131 2.95536 2.91808 2.09858 2.92239 2.08861 2.08943 2.68001 2.67676 2.92820 2.09055 2.09095 2.70731 2.70703 2.08772 2.09172 2.08900 2.65562 2.07214 2.66371 2.06975 2.09067 2.08849 2.08649 2.70612 2.70175 2.06695 2.06706 2.66548 2.06551 2.66013 2.06247 2.65550 2.06802 2.65967 2.06798 2.09721 2.09664 2.08172 2.08167 2.09727 2.09736 2.03250 2.13431 2.10039 2.09485 2.09420 2.09401 1.97399 1.96358 1.80596 2.01039 1.83551 1.85219 1.96720 1.93849 1.87944 1.92160 1.90153 1.85104 2.08679 2.15394 2.04136 2.00107 1.90452 1.88181 1.91813 1.90209 1.84989 2.12022 2.12118 2.04170 1.95663 1.93343 1.93735 1.87383 1.88209 1.87724 2.13190 2.07329 2.07754 2.12758 2.09964 2.05594 1.92920 1.93405 1.94107 1.88430 1.88986 1.88348 2.11866 2.12076 2.04376 2.10963 2.07322 2.10028 2.11212 2.07106 2.10000 2.12162 2.10858 2.05291 2.12079 2.09615 2.06543 2.08683 2.09341 2.10290 2.08916 2.09184 2.10214 2.08820 2.08878 2.10619 1.95475 1.95222 1.91027 1.88131 1.88156 1.88089 1.91077 1.95325 1.95280 1.88149 1.88177 1.88099 -1.87365 2.09433 0.10287 1.07719 -1.23801 3.05372 1.48566 -2.63774 -0.63603 -1.46913 0.69065 2.69237 -2.90713 0.24957 0.03649 -3.09000 -0.00252 -3.13951 3.12183 -0.01516 1.06427 -1.04998 -3.13322 -2.06008 2.10886 0.02561 -3.13168 1.06653 -1.04665 -0.00732 -2.09229 2.07771 2.48875 -1.62870 0.39095 -1.50222 0.66352 2.68316 0.53023 2.69597 -1.56757 -0.64406 2.54939 -2.94123 0.25222 1.31902 -1.77072 1.01013 -1.08267 3.11617 -1.16490 3.02550 0.94115 3.09518 1.00238 -1.08196 -3.09659 0.07795 -0.00356 -3.11220 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0.00571 0.00591 -0.00155 -0.00128 -0.00120 -0.00539 -0.00512 -0.00504 0.00094 0.00082 0.00067 0.00077 0.00065 0.00050 0.00080 0.00068 0.00053 -0.00148 -0.00219 -0.00136 -0.00207 -0.00151 -0.00222 -0.00048 -0.00047 -0.00057 -0.00041 -0.00040 -0.00050 -0.00040 -0.00040 -0.00049 0.00007 0.00005 0.00074 0.00071 -0.00002 -0.00005 -0.00071 -0.00074 -0.00002 -0.00008 0.00001 -0.00021 -0.00026 -0.00017 -0.00005 -0.00010 -0.00001 0.00043 0.00020 -0.00012 -0.00035 -0.00036 -0.00041 0.00019 0.00014 -0.00001 0.00045 0.00001 0.00047 -0.00004 -0.00069 -0.00001 -0.00066 -0.00060 -0.00106 -0.00073 -0.00120 0.00062 0.00129 0.00076 0.00143 0.00001 -0.00003 0.00023 0.00019 -0.00014 -0.00006 -0.00009 -0.00001 -0.00009 0.00005 -0.00005 0.00009 0.00016 0.00002 0.00007 -0.00007 3.46305 2.82532 2.79078 2.65842 2.64608 2.77227 2.77138 2.95523 2.91806 2.09852 2.92231 2.08867 2.08942 2.68012 2.67671 2.92838 2.09061 2.09090 2.70726 2.70702 2.08774 2.09172 2.08898 2.65560 2.07214 2.66371 2.06980 2.09066 2.08848 2.08649 2.70617 2.70177 2.06698 2.06708 2.66558 2.06552 2.66017 2.06249 2.65541 2.06798 2.65963 2.06794 2.09728 2.09662 2.08168 2.08163 2.09726 2.09742 2.03273 2.13418 2.10039 2.09474 2.09416 2.09410 1.97405 1.96353 1.80596 2.01022 1.83570 1.85218 1.96714 1.93852 1.87938 1.92152 1.90181 1.85094 2.08669 2.15406 2.04137 2.00134 1.90456 1.88174 1.91804 1.90193 1.84987 2.12021 2.12103 2.04184 1.95648 1.93346 1.93741 1.87389 1.88207 1.87727 2.13191 2.07334 2.07748 2.12757 2.09965 2.05593 1.92903 1.93409 1.94113 1.88432 1.88989 1.88350 2.11862 2.12079 2.04377 2.10960 2.07327 2.10026 2.11214 2.07108 2.09996 2.12159 2.10860 2.05292 2.12076 2.09611 2.06551 2.08661 2.09346 2.10307 2.08895 2.09193 2.10226 2.08804 2.08859 2.10655 1.95497 1.95190 1.91025 1.88128 1.88172 1.88091 1.91078 1.95297 1.95301 1.88141 1.88193 1.88097 -1.87374 2.09447 0.10304 1.07765 -1.23733 3.05443 1.48423 -2.63907 -0.63739 -1.47108 0.68881 2.69049 -2.90829 0.24898 0.03591 -3.09000 -0.00059 -3.13744 3.11992 -0.01693 1.06602 -1.04811 -3.13116 -2.05449 2.11456 0.03151 -3.13322 1.06525 -1.04784 -0.01271 -2.09742 2.07267 2.48969 -1.62788 0.39162 -1.50145 0.66417 2.68366 0.53103 2.69664 -1.56705 -0.64554 2.54720 -2.94259 0.25015 1.31751 -1.77294 1.00965 -1.08314 3.11560 -1.16530 3.02509 0.94065 3.09478 1.00199 -1.08245 -3.09652 0.07800 -0.00282 -3.11149 3.09487 -0.05523 0.00319 3.13627 3.12326 -1.07170 1.02345 0.97058 3.05880 -1.12924 -1.04938 1.03884 3.13400 -3.11257 0.04272 0.01402 -3.11387 3.11661 0.01892 -0.00998 -3.10766 0.00410 -3.12592 3.11269 -0.01733 -0.00486 3.13604 -3.13815 0.00275 3.14075 -0.01259 -0.00538 3.12445 -3.14039 0.00191 0.00576 -3.13513 -0.01014 -3.14116 3.11818 -0.01284 0.00211 -3.13003 3.10053 -0.03160 -3.13482 0.00168 -0.00386 3.13264 3.13878 0.00228 -0.01234 3.13435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000022 0.009132 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.455368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 4 7 8 13 21 22 5 6 23 9 24 25 10 11 12 26 27 16 17 28 29 30 14 31 15 32 33 34 35 14 15 36 37 18 38 19 39 20 40 20 41 42 43 44 45 46 47 1.8321 1.495 1.4768 1.4068 1.4003 1.467 1.4665 1.5639 1.5442 1.1105 1.5465 1.1052 1.1057 1.4182 1.4165 1.5495 1.1063 1.1065 1.4326 1.4325 1.1048 1.1069 1.1054 1.4053 1.0965 1.4096 1.0953 1.1063 1.1052 1.1041 1.432 1.4297 1.0938 1.0938 1.4105 1.093 1.4077 1.0914 1.4052 1.0943 1.4074 1.0943 1.1098 1.1095 1.1016 1.1016 1.1098 1.1099 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 7 13 13 21 2 2 2 5 5 6 4 4 4 9 9 24 4 4 10 2 2 2 12 12 26 2 2 16 5 5 5 28 28 29 6 6 14 6 6 15 7 7 7 33 33 34 3 3 14 10 10 13 11 11 13 8 8 18 8 8 19 16 16 20 17 17 20 1 1 18 3 3 3 42 42 43 3 3 3 45 45 46 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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120.4875 119.7002 119.8537 120.4439 119.6451 119.6782 120.676 111.9992 111.8542 109.4506 107.7912 107.8057 107.7672 109.4791 111.9131 111.887 107.8015 107.8175 107.773 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 2 2 2 6 6 6 23 23 23 2 2 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 11 11 4 4 10 10 2 2 2 26 26 26 27 27 27 2 2 17 17 2 2 16 16 6 6 31 31 6 6 32 32 3 3 15 15 3 3 14 14 8 8 38 38 8 8 39 39 16 16 40 40 17 17 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 23 5 6 23 12 26 27 12 26 27 16 17 16 17 14 15 14 15 42 43 44 42 43 44 45 46 47 45 46 47 9 24 25 9 24 25 9 24 25 10 11 10 11 10 11 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 33 34 35 33 34 35 33 34 35 18 38 18 38 19 39 19 39 13 36 13 36 13 37 13 37 10 36 10 36 11 37 11 37 20 40 20 40 20 41 20 41 1 19 1 19 1 18 1 -107.3525 119.9961 5.8942 61.7186 -70.9328 174.9653 85.1223 -151.1315 -36.4417 -84.1747 39.5716 154.2613 -166.5663 14.2992 2.0907 -177.0438 -0.1444 -179.8804 178.8677 -0.8683 60.9784 -60.1593 -179.5206 -118.0338 120.8285 1.4672 -179.4319 61.1079 -59.9684 -0.4194 -119.8795 119.0442 142.5949 -93.3174 22.3997 -86.0709 38.0169 153.734 30.3798 154.4675 -89.8154 -36.9018 146.0692 -168.5198 14.4512 75.5742 -101.4548 57.876 -62.0323 178.5436 -66.7436 173.3481 53.924 177.3406 57.4323 -61.9919 -177.4216 4.4663 -0.2039 -178.316 177.3242 -3.1614 0.2235 179.7378 178.951 -61.3994 58.6385 55.6218 175.2713 -64.6907 -60.1222 59.5274 179.5653 -178.3618 2.4361 0.8104 -178.3917 178.5892 1.1077 -0.5825 -178.0641 0.2356 -179.1274 178.3432 -1.0198 -0.2764 179.7214 -179.8024 0.1954 179.9864 -0.6605 -0.2664 179.0867 -179.9666 0.0357 0.2865 -179.7112 -0.5816 -179.9731 178.645 -0.7465 0.1285 -179.334 177.653 -1.8096 -179.6068 0.0936 -0.2186 179.4817 179.8297 0.1294 -0.711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 291.6696999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.942726 0.000000 9.440832 6.509510 0.000000 6.857517 1.502111 5.782044 0.000000 6.789409 2.524316 6.584018 1.551018 0.000000 7.111551 2.494726 4.263478 1.521395 2.570415 0.000000 6.793925 1.491210 7.634042 2.502446 3.425569 3.672706 0.000000 4.529092 1.416557 6.903790 2.537941 3.021766 3.236342 2.501112 0.000000 8.251312 3.773244 7.061484 2.554742 1.525211 3.395697 4.335477 4.497149 0.000000 6.928720 2.839517 3.742557 2.555646 3.809457 1.403554 3.957303 3.387604 4.772244 0.000000 7.980833 3.792589 3.740600 2.533003 2.981579 1.402724 4.927551 4.445214 3.324925 2.407531 0.000000 7.172403 2.537499 8.821816 3.195667 3.482581 4.641694 1.528513 3.239810 4.124762 5.232792 5.705775 0.000000 8.435939 5.118450 1.428809 4.359249 5.186296 2.838706 6.275775 5.559018 5.746936 2.436874 2.435283 7.421182 0.000000 7.613989 4.224386 2.471213 3.837969 4.948100 2.436085 5.324844 4.631779 5.776794 1.392346 2.787905 6.620358 1.413591 0.000000 8.590423 4.921842 2.469821 3.823882 4.338913 2.437280 6.086882 5.460046 4.644161 2.790798 1.392390 7.003683 1.413673 2.426467 0.000000 3.993650 2.463498 8.134744 3.817287 4.219965 4.608217 2.867630 1.418136 5.636247 4.590198 5.855740 3.379419 6.837868 5.789790 6.845090 0.000000 3.992919 2.464403 6.314925 2.961882 3.124001 3.164558 3.812214 1.419116 4.634982 3.321970 4.094084 4.489743 5.039310 4.304736 4.930720 2.437215 0.000000 2.700385 3.736978 8.748517 4.970767 5.181289 5.586735 4.260314 2.443848 6.645579 5.471276 6.741409 4.656638 7.533917 6.509376 7.616857 1.393053 2.806236 0.000000 2.701650 3.735014 7.089240 4.346294 4.333191 4.470003 4.942661 2.441986 5.818208 4.460620 5.283159 5.512059 5.950333 5.233214 5.956117 2.804755 1.390338 2.434743 0.000000 1.727421 4.215608 8.274532 5.168409 5.212829 5.517491 5.108364 2.801677 6.709154 5.406298 6.488921 5.566871 7.139060 6.260628 7.224003 2.406211 2.407204 1.394773 1.397674 0.000000 9.323121 7.062680 1.489991 6.615029 7.525871 5.124268 8.181213 7.283790 8.204965 4.255870 4.903108 9.487844 2.477454 2.868916 3.770083 8.362841 6.667576 8.828914 7.245293 8.315638 0.000000 10.131066 7.504652 1.490033 6.606236 7.131164 5.124139 8.704402 7.837596 7.439751 4.902657 4.257061 9.763397 2.477052 3.767582 2.871043 9.128604 7.083065 9.675654 7.776789 9.059917 2.459398 0.000000 7.877624 2.118077 6.127789 1.129396 2.184725 2.124168 2.458630 3.422013 2.562156 3.080319 2.924593 3.054557 4.761324 4.292725 4.182394 4.537107 4.053224 5.807373 5.435248 6.166005 7.045602 6.981535 0.000000 6.344530 3.076290 6.216275 2.196221 1.108293 2.649931 4.246995 3.179221 2.170917 3.818326 2.807187 4.424396 4.872960 4.774088 4.006166 4.434931 2.768283 5.158215 3.819660 4.892199 7.127584 6.623648 3.059852 0.000000 6.322071 2.539128 7.551707 2.191691 1.109043 3.448780 3.203389 2.765212 2.162321 4.517255 4.048370 2.900754 6.140132 5.750738 5.388163 3.683303 3.089503 4.602480 4.139715 4.776785 8.395341 8.143331 2.773026 1.757193 0.000000 6.521406 2.125572 8.079687 3.428070 4.396047 4.394796 1.115287 2.691065 5.417449 4.363081 5.739616 2.181191 6.780003 5.664028 6.790086 2.570196 4.079417 3.886887 5.011492 4.921450 8.442834 9.247052 3.486167 5.101959 4.091545 0.000000 7.780883 2.113429 7.357286 2.635878 3.790843 3.614919 1.114505 3.384623 4.426655 3.863857 4.791152 2.180263 6.054895 5.148958 5.882832 3.901246 4.569562 5.288381 5.796120 6.080685 7.965476 8.469299 2.158598 4.683279 3.824928 1.778526 0.000000 8.836844 4.259451 6.347797 2.828409 2.182348 3.189816 4.931283 5.065141 1.100010 4.580378 2.716237 4.963129 5.125269 5.379535 3.903640 6.325712 5.055978 7.335676 6.271828 7.298862 7.598128 6.622565 2.747969 2.543322 3.089899 6.007849 4.842020 0.000000 8.818213 3.887828 7.671996 2.828655 2.186632 3.887061 4.061739 4.813998 1.095669 5.183927 3.997970 3.660485 6.353242 6.270854 5.325060 5.818525 5.239675 6.951461 6.471892 7.219578 8.808697 8.155484 2.428134 3.097120 2.538846 5.171382 4.013889 1.771411 0.000000 8.437183 4.602730 7.812005 3.511153 2.174095 4.321567 5.168652 5.108649 1.096696 5.700346 4.118319 4.735553 6.537822 6.660006 5.358061 6.162084 5.112802 7.037400 6.137246 7.012777 8.973692 8.039126 3.630822 2.500257 2.493051 6.221754 5.379547 1.769019 1.765742 0.000000 6.500255 2.459916 4.612353 2.771508 4.145003 2.166826 3.407618 2.936245 5.255562 1.092875 3.403762 4.823872 3.418958 2.145044 3.883596 3.912835 3.186961 4.825099 4.257073 4.957343 4.876354 5.864782 3.266658 4.284645 4.627058 3.571170 3.396039 5.251701 5.538311 6.195082 0.000000 8.398277 4.171117 4.609460 2.734652 2.669092 2.166898 5.201888 4.849932 2.571219 3.404652 1.093701 5.704442 3.417415 3.881432 2.143924 6.250677 4.526969 7.154297 5.709203 6.912117 5.866759 4.878828 2.995258 2.528042 3.773958 6.138684 5.088130 1.784585 3.336249 3.247293 4.317033 0.000000 7.932784 3.478993 9.667352 4.169413 4.525313 5.570646 2.177845 4.187849 5.001526 6.073483 6.643264 1.095647 8.293014 7.443391 7.919239 4.097489 5.504435 5.331201 6.471834 6.385773 10.307652 10.663139 3.844938 5.500644 3.950439 2.493829 2.542211 5.818213 4.370715 5.591579 5.581480 6.642506 0.000000 7.743060 2.854195 8.687558 2.966089 2.960651 4.467582 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2.809042 3.766736 7.013158 4.375289 4.518198 4.481851 4.978929 2.478225 6.028246 4.798663 4.986139 5.686902 5.971367 5.530069 5.695912 2.819317 1.407680 2.444095 0.000000 1.832060 4.260347 8.146906 5.218231 5.437041 5.530905 5.164819 2.853757 6.975990 5.690948 6.230618 5.733224 7.118232 6.488459 6.972420 2.433159 2.434274 1.405228 1.407438 0.000000 9.762822 7.171229 1.466973 6.682526 7.739445 5.186625 7.985754 7.429169 8.268545 4.285911 4.954633 9.443128 2.483678 2.880644 3.807714 8.452829 6.997171 8.997583 7.647223 8.624783 0.000000 10.105235 7.581866 1.466511 6.703373 7.299378 5.186698 8.652047 7.832674 7.572373 4.950333 4.290587 9.916837 2.482814 3.808184 2.881069 9.076814 7.107014 9.597751 7.760781 8.997079 2.540187 0.000000 7.994572 2.059592 6.202996 1.110519 2.141924 2.137793 2.426886 3.378672 2.560433 2.918631 3.157141 3.128445 4.833895 4.203250 4.375990 4.520987 4.031202 5.808868 5.432844 6.177529 6.985458 7.098891 0.000000 6.642518 3.099995 6.411495 2.215866 1.105246 2.757056 4.341192 3.303253 2.188119 4.089961 2.773182 4.690443 5.111783 5.079003 4.084335 4.580146 2.917200 5.338610 3.998427 5.091240 7.541272 6.880930 3.045974 0.000000 6.786311 2.550296 7.669333 2.172299 1.105679 3.498624 3.334743 2.990755 2.173614 4.657914 4.063168 3.192913 6.291260 5.917888 5.459899 3.963395 3.328380 4.940598 4.441821 5.130980 8.647719 8.327080 2.654957 1.766385 0.000000 6.655389 2.115465 7.805131 3.407382 4.511181 4.268417 1.106272 2.666844 5.567830 4.094986 5.662288 2.189046 6.553714 5.358399 6.647392 2.609335 4.049930 3.934552 5.006252 4.951969 8.090561 9.030231 3.419307 5.181066 4.264134 0.000000 7.910519 2.098920 7.192319 2.605784 3.816921 3.508809 1.106481 3.356921 4.475827 3.521876 4.844567 2.177322 5.901301 4.827187 5.874115 3.925456 4.541408 5.323385 5.790429 6.106052 7.611213 8.345073 2.093091 4.696173 3.840187 1.767077 0.000000 9.152409 4.286524 6.395485 2.853619 2.213142 3.180439 5.034106 5.177240 1.104772 4.480421 2.901678 5.303912 5.177232 5.317563 4.064146 6.488973 5.172578 7.535300 6.431788 7.501942 7.588163 6.739298 2.763582 2.602151 3.109353 6.068675 4.831089 0.000000 9.199071 3.928289 7.726930 2.866787 2.197998 3.901807 4.236349 4.970927 1.106890 5.076475 4.203014 4.053411 6.414252 6.199550 5.502273 6.046504 5.389088 7.219992 6.674176 7.482089 8.766327 8.273236 2.426918 3.107997 2.506204 5.341348 4.080913 1.782013 0.000000 8.904144 4.664990 7.896460 3.550708 2.199764 4.352482 5.375189 5.320440 1.105449 5.732298 4.201233 5.195440 6.643888 6.723728 5.465390 6.454566 5.316031 7.386156 6.409497 7.358118 9.113127 8.193459 3.631734 2.504939 2.538289 6.432870 5.461121 1.786241 1.784791 0.000000 7.156633 2.593849 4.628900 2.736465 4.257157 2.170615 3.107617 3.241760 5.179237 1.096529 3.412234 4.619404 3.453523 2.161704 3.901397 4.180058 3.700468 5.214397 4.837872 5.483212 4.908339 5.921957 2.959007 4.585541 4.779932 3.216054 2.854236 5.088925 5.336647 6.200577 0.000000 7.988303 4.158115 4.618335 2.840861 2.645552 2.184377 5.360095 4.627999 2.832155 3.421357 1.095264 6.097230 3.445889 3.903986 2.150909 6.054704 4.099397 6.850665 5.199477 6.482149 5.914429 4.892900 3.385948 2.242132 3.716762 6.165275 5.304937 2.250598 3.752726 3.369049 4.334387 0.000000 8.230307 3.489506 9.617291 4.296201 4.824152 5.627138 2.197208 4.285835 5.402624 5.894562 6.871831 1.106334 8.283081 7.255318 8.080163 4.202263 5.649609 5.479446 6.651989 6.573120 10.079493 10.714489 3.893872 5.765767 4.253138 2.508746 2.523235 6.143243 4.777791 6.080173 5.216381 7.062466 0.000000 8.015770 2.843563 8.869128 3.146498 3.262991 4.645075 2.199880 3.792329 3.692355 5.310493 5.683043 1.105180 7.483067 6.702025 7.006854 4.200665 4.909330 5.493354 6.048633 6.287322 9.567362 9.794135 2.773678 4.267771 2.675329 3.109335 2.522992 4.532414 3.094626 4.302607 4.944192 5.661988 1.788725 0.000000 6.723907 2.828912 9.371684 3.811750 4.002893 5.227611 2.204176 3.151148 4.921118 5.707706 6.372639 1.104122 8.003453 7.098169 7.651306 2.960121 4.407029 4.110667 5.246239 5.117697 9.960532 10.376638 3.865793 4.739460 3.184876 2.575796 3.104758 5.805144 4.603341 5.434281 5.171745 6.443305 1.791477 1.786406 0.000000 8.260049 4.923520 2.725487 4.717220 6.044514 3.446841 5.571113 5.289907 6.779450 2.156753 3.902453 7.077055 2.197569 1.093783 3.443965 6.227746 5.217439 6.952694 6.065069 6.874142 2.533492 4.185292 4.974663 6.078798 6.798700 5.593445 5.216021 6.341688 7.114234 7.750042 2.464244 4.997455 7.651569 7.329132 7.614593 0.000000 8.976716 5.892115 2.725254 4.765864 5.016081 3.445727 7.077013 6.226461 5.184309 3.898614 2.159285 8.112799 2.195354 3.444320 1.093841 7.606711 5.491491 8.242395 6.340526 7.681832 4.185630 2.534477 5.231924 4.545184 6.074924 7.680176 6.872443 4.374872 5.997392 5.709105 4.994805 2.445019 9.008885 7.821236 8.520005 4.368852 0.000000 4.954470 2.739970 8.666812 4.210929 4.852831 5.125984 2.564001 2.202588 6.186252 5.157517 6.361616 2.909221 7.426228 6.368096 7.388883 1.093023 3.448072 2.147996 3.911561 3.407942 9.024539 9.795667 4.645219 5.236289 4.312112 2.047665 3.603889 6.864184 6.173736 6.817172 4.455152 6.715134 3.433233 3.843748 2.411149 6.661826 8.339852 0.000000 4.960850 2.727633 5.486903 2.638028 2.848133 2.489230 4.197007 2.193500 4.244042 3.178510 2.864166 5.069543 4.273593 3.998458 3.751468 3.441992 1.091413 3.912462 2.152068 3.412459 6.362611 6.195922 3.742224 2.290890 3.241645 4.603429 4.706073 4.442349 4.982323 4.773104 3.566696 3.087092 6.109823 5.142849 5.002272 4.807129 4.441829 4.370719 0.000000 2.939228 4.649162 9.579797 5.981277 6.368819 6.613230 4.938595 3.468464 7.854163 6.611007 7.617080 5.244274 8.489744 7.575306 8.477864 2.174417 3.916178 1.094347 3.436852 2.175472 9.885858 10.611146 6.692888 6.364700 5.815677 4.405333 5.967161 8.524880 8.081791 8.305343 6.061026 7.930361 5.791259 6.064048 4.490458 7.802120 9.321755 2.463644 5.006789 0.000000 2.941403 4.646108 6.893623 5.009334 5.009345 4.890823 5.951067 3.465048 6.433115 5.252348 5.106254 6.674354 5.982228 5.775849 5.642161 3.913630 2.170888 3.436195 1.094325 2.176981 7.592240 7.472698 6.107932 4.282499 5.058556 6.034439 6.695125 6.735044 7.206525 6.720019 5.472472 5.250318 7.671824 6.944860 6.253267 6.342228 6.131058 5.005850 2.470737 4.341970 0.000000 8.999609 6.945595 2.145542 6.672503 7.782907 5.236030 7.771446 7.031741 8.504331 4.212817 5.183928 9.268505 2.827038 2.879397 4.179585 7.929159 6.580981 8.354231 7.088935 7.963482 1.109793 3.277475 7.080385 7.551833 8.603042 7.747997 7.511258 7.942652 9.015414 9.355284 4.691613 6.183754 9.906193 9.507218 9.701703 2.333471 4.678941 8.522962 6.075912 9.188790 7.039432 0.000000 10.258452 7.117044 2.143531 6.645394 7.825480 5.226200 7.749592 7.543186 8.274027 4.200954 5.175935 9.213993 2.819169 2.868462 4.174312 8.540404 7.315560 9.214806 8.093473 9.005310 1.109495 3.292611 6.781944 7.782894 8.721162 7.838351 7.246389 7.588407 8.640342 9.193157 4.690153 6.178209 9.751820 9.347057 9.828915 2.331313 4.677517 8.990910 6.731910 10.072395 8.173760 1.793062 0.000000 10.575605 8.250812 2.107553 7.720737 8.711049 6.204356 9.084928 8.475988 9.181167 5.370227 5.835571 10.536248 3.389850 3.966133 4.576751 9.496878 7.968452 9.982658 8.542638 9.537467 1.101601 2.577157 8.024525 8.457143 9.646126 9.189659 8.701738 8.443379 9.711049 9.982850 6.009938 6.724609 11.176197 10.639662 11.049583 3.621940 4.739129 10.094192 7.302792 10.865211 8.395339 1.786855 1.786176 0.000000 10.830924 8.552546 2.107488 7.736136 8.384936 6.204477 9.584590 8.771731 8.663531 5.831197 5.374953 10.896652 3.389453 4.577156 3.966517 9.964180 8.043062 10.434603 8.618960 9.812966 2.577332 1.101570 8.110499 7.967022 9.404594 9.897872 9.252653 7.817744 9.343744 9.289714 6.734562 5.994463 11.663878 10.813268 11.365940 4.738686 3.622913 10.677716 7.174981 11.418301 8.293582 3.340669 3.363033 2.137210 0.000000 10.753596 7.736359 2.144109 6.688708 7.182249 5.237928 8.760122 8.140659 7.227165 5.184033 4.214636 9.938410 2.825594 4.185235 2.876071 9.457815 7.485008 10.088455 8.266354 9.545147 3.287844 1.109829 6.965808 6.826346 8.257529 9.250250 8.372119 6.295687 7.895352 7.812514 6.199774 4.676569 10.722619 9.701918 10.462223 4.688939 2.330108 10.132757 6.510322 11.128940 8.021904 4.166722 3.777020 3.349120 1.786812 0.000000 9.537062 7.549902 2.143821 6.689813 7.113690 5.223358 8.748814 7.640432 7.471188 5.166915 4.206799 9.958775 2.817549 4.169126 2.871961 8.879664 6.743281 9.280197 7.261919 8.543443 3.282542 1.109873 7.230849 6.542146 8.108938 9.141873 8.572302 6.702831 8.283654 7.986748 6.171897 4.670299 10.832094 9.827974 10.312608 4.666598 2.335771 9.688508 5.806198 10.306543 6.842652 3.750445 4.171236 3.355014 1.787029 1.793189 0.000000 0.2914976 0.1443777 0.1136142 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 86441 LenC2= 14993 LenP2D= 46501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 267 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1306.87665370150 -1307.01497781879 -0.138324117291 -1307.26960089164 -0.254623072848 -1307.25286184510 0.016739046535 -1307.29158885805 -0.038727012949 -1307.29401484590 -0.002425987849 -1307.29412663422 -0.000111788326 -1307.29414709110 -0.000020456877 -1307.29415944920 -0.000012358094 -1307.29415914594 0.000000303251 -1307.29416012341 -0.000000977465 -1307.29416041638 -0.000000292966 -1307.29416046412 -0.000000047744 -1307.29416046791 -0.000000003789 -1307.29416046809 -0.000000000179 -1307.29416046812 -0.000000000034 -1307.29416046807 0.000000000051 -1307.29416047 17 1.302266734200e+03 -6.863812761638e+03 2.352791542310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06258688e+00 -9.60447367e-01 2.88411629e-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 38 39 40 41 42 43 44 45 46 47 17 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 -0.021204670 0.043286905 -0.002398501 -0.005355088 -0.014396804 0.001615477 -0.001764136 0.022175959 0.005118222 -0.006330296 -0.000595921 -0.010280060 -0.004274064 0.004062417 0.005000623 -0.004130136 -0.004546449 0.000282942 0.009168094 0.006309495 -0.011481327 0.011432956 -0.013771722 -0.003888589 0.002140492 -0.000650896 0.007638886 -0.005350253 -0.001078073 -0.007084958 -0.000918167 -0.001685745 0.008238019 -0.005225616 -0.001863072 0.003822266 0.019114493 -0.001686954 -0.005279747 0.002572046 0.003089679 -0.003830324 0.004741429 0.001977020 0.003604788 -0.000339141 -0.006605736 -0.001471942 0.006392911 -0.003427438 0.005032785 -0.005024225 0.000221421 -0.003000141 0.001254088 0.004080717 0.002917098 0.010556264 -0.020066763 0.000996344 0.004526967 -0.014343236 -0.004217305 0.004804644 -0.014349491 -0.004298642 -0.007171546 0.010380212 0.000467792 0.001019071 -0.002749564 0.000319543 0.002583473 -0.001606395 -0.001699302 0.003356748 -0.003044281 0.004827141 -0.003632892 0.003715423 0.001402866 0.000617817 -0.003302336 0.001876913 -0.002115515 -0.006230715 -0.003065568 -0.002218579 0.000663277 0.005719734 -0.002669982 -0.000693364 0.000953519 0.001934214 0.002692659 -0.000758321 -0.002528123 -0.005421339 -0.003753585 0.003483112 -0.002243461 0.003896184 -0.002815774 0.003961747 -0.000004803 -0.000580930 0.001247719 -0.002715635 0.001335412 -0.000281416 0.003153352 -0.002321071 -0.001124628 -0.001034587 0.000777634 0.000354331 -0.000864859 -0.002541635 0.000648316 -0.001278389 0.000997683 0.002165662 0.001179494 -0.004515080 0.005179185 0.002369465 0.001868663 0.002078465 0.000409850 0.001078025 -0.000331741 0.001402908 0.000222886 0.000294725 -0.001674505 0.001687724 0.002191096 -0.000350790 -0.004639920 0.005321112 0.002185669 0.043286905 0.006790434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1307.31319853761 -1307.31321851261 -0.000019975002 -1307.31321841463 0.000000097984 -1307.31321858803 -0.000000173400 -1307.31321859658 -0.000000008555 -1307.31321859957 -0.000000002983 -1307.31321859960 -0.000000000030 -1307.31321859959 0.000000000007 -1307.31321859961 -0.000000000021 -1307.31321860 9 1.301503747683e+03 -6.812271817056e+03 2.327526917412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -100.680634 -14.019388 -14.010058 -9.940345 -9.939692 -9.939385 -9.938495 -9.933242 -9.930049 -9.929632 -9.902123 -9.900500 -9.896911 -9.896321 -9.895413 -9.893788 -9.892951 -9.892889 -9.892392 -9.890795 -9.889864 -9.886665 -9.159659 -6.985274 -6.971650 -6.971586 -0.864504 -0.860074 -0.783677 -0.763267 -0.736911 -0.716075 -0.684240 -0.675438 -0.673017 -0.669002 -0.654047 -0.645024 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2.288256 2.195898 2.772446 2.403758 2.315866 2.531660 2.363994 2.470258 2.374230 2.856915 2.536375 3.045343 2.861740 2.909032 2.815973 2.904565 2.821367 2.787720 2.828562 2.805442 2.938092 2.937064 2.960042 2.949191 2.801554 2.869172 2.700927 2.804426 3.002602 2.630063 2.853941 2.808550 2.958962 2.601715 2.653770 2.859982 2.686382 2.884550 2.813525 2.793517 2.666079 2.960226 2.845546 2.754370 2.788825 2.882238 2.726421 2.697267 2.872312 2.660799 2.815437 2.863984 2.824098 2.893599 2.901474 3.090719 3.195920 3.067924 3.943085 4.031914 16.520495 16.516418 16.581407 34.858929 57.409040 57.408153 57.391689 57.407372 57.409068 57.410701 57.396581 57.406590 57.408990 57.406156 57.388644 57.390781 57.395826 57.383851 57.397282 57.393321 57.401017 57.383609 57.382741 80.069637 80.069714 561.917182 1.301503747683D+03 PT7476.800S 2018-02-22T22:05:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl N N C C C 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 H H H H H H H H H -0.038746 -0.190385 -0.173412 -0.193667 -0.393561 0.428452 -0.412572 0.445531 -0.737520 -0.432541 -0.397854 -0.695998 0.474752 -0.377897 -0.410976 -0.386388 -0.276898 -0.236052 -0.281767 -0.172241 -0.646106 -0.645363 0.202390 0.228231 0.242498 0.216020 0.223902 0.221727 0.213759 0.226319 0.270013 0.209515 0.219927 0.230140 0.244623 0.223294 0.219873 0.233306 0.269412 0.247310 0.249273 0.223549 0.232337 0.224857 0.225520 0.230867 0.222547 0.00000 -9.93938 -9.93850 -9.93324 -9.93005 -9.92963 -9.90212 -9.90050 -9.89691 -9.89632 -9.89541 -9.89379 -9.89295 -9.89289 -9.89239 -9.89079 -9.88986 -9.88666 -9.15966 -6.98527 -6.97165 -6.97159 -0.86450 -0.86007 -0.78368 -0.76327 -0.73691 -0.71607 -0.68424 -0.67544 -0.67302 -0.66900 -0.65405 -0.64502 -0.61382 -0.58504 -0.56582 -0.54894 -0.54128 -0.53140 -0.51579 -0.50272 -0.47707 -0.46008 -0.44116 -0.43188 -0.42178 -0.41329 -0.41111 -0.40397 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74382 1.22404 0.97440 1.01063 1.08410 0.92862 1.79908 1.78585 1.80281 0.22794 0.22875 0.22782 0.87282 0.70670 0.91848 0.91206 0.65588 0.98801 1.15911 0.83113 0.80366 0.74853 1.06686 0.95234 1.06584 0.25722 0.04797 0.24758 1.15905 0.83125 0.80540 0.69927 0.99878 1.17542 0.92691 0.15282 0.36945 0.03571 1.17438 0.81395 0.72709 0.64346 0.82319 0.92051 0.83907 0.03811 0.13396 0.08619 1.17429 0.81419 0.72388 0.63705 0.91042 0.89715 0.85114 0.18539 0.13331 0.07954 1.17435 0.81391 0.74676 0.42982 0.86958 0.81356 0.91444 -0.06061 0.13951 -0.32271 1.17432 0.81424 0.73372 0.63609 0.90804 0.84347 0.87980 0.13924 0.12167 0.15306 1.17440 0.81412 0.76626 0.30438 0.87160 0.84702 0.85280 -0.05688 -0.05806 0.05041 1.17425 0.81433 0.72314 0.70193 0.91640 0.88400 0.90287 0.22687 0.17716 0.20909 1.17437 0.81394 0.74847 0.57813 0.89567 0.78832 0.93077 0.10497 0.21640 0.14371 1.17437 0.81394 0.74614 0.58047 0.88954 0.79328 0.93552 0.09520 0.22545 0.19293 1.17425 0.81435 0.72546 0.68628 0.88924 0.90575 0.91063 0.16660 0.20131 0.20405 1.17441 0.81407 0.76510 0.33393 0.82484 0.79931 0.94308 -0.03987 0.13884 -0.15985 1.17431 0.81406 0.74359 0.55237 0.89165 0.82484 0.91837 0.07880 0.24475 0.13403 1.17430 0.81405 0.74241 0.55250 0.90161 0.82978 0.90428 0.13758 0.25420 0.07969 1.17431 0.81410 0.74545 0.53434 0.86701 0.91830 0.85037 0.14443 0.10402 0.23029 1.17431 0.81407 0.75081 0.51061 0.89452 0.89046 0.85070 0.17971 0.00508 0.22269 1.17438 0.81406 0.75103 0.53513 0.88717 0.89651 0.83288 0.19077 -0.02767 0.17440 1.17438 0.81405 0.75083 0.54364 0.85824 0.92952 0.82921 0.05207 0.13936 0.17175 1.17445 0.81403 0.74327 0.65452 0.88207 0.76686 0.89664 0.06665 -0.02812 0.14839 1.17426 0.81439 0.73333 0.70378 0.93435 0.94621 0.80436 0.21668 0.21688 0.10192 1.17426 0.81439 0.73335 0.70355 0.88812 0.93316 0.86369 0.18400 0.20748 0.14440 0.51470 0.29060 0.51587 0.26594 0.51313 0.25573 0.51635 0.26222 0.51694 0.26005 0.51232 0.25385 0.51107 0.27856 0.51060 0.26690 0.51600 0.24549 0.51933 0.24796 0.50891 0.27700 0.51117 0.26844 0.51041 0.25097 0.51830 0.24709 0.51840 0.24819 0.51843 0.25117 0.51583 0.22369 0.51322 0.24199 0.51308 0.24107 0.51090 0.25524 0.51118 0.25696 0.51350 0.27094 0.51349 0.27029 0.51114 0.25792 0.51096 0.25659 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 38 39 40 41 42 43 44 45 46 47 Cl N N C C C 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 H H H H H H H H H -0.091818 -0.180254 -0.154060 -0.199915 -0.406352 0.481401 -0.403659 0.433956 -0.730043 -0.394755 -0.446838 -0.677927 0.406132 -0.376768 -0.390407 -0.382617 -0.292954 -0.228670 -0.263045 -0.118763 -0.646181 -0.646384 0.194702 0.218186 0.231134 0.221425 0.223011 0.233830 0.210373 0.222498 0.238515 0.232715 0.214089 0.220385 0.238621 0.234612 0.233411 0.230407 0.260474 0.244795 0.245856 0.233861 0.231861 0.215557 0.216217 0.230934 0.232452 0.00000 1.78489535e+00 -1.32893759e+00 -2.05997822e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5368 -3.3778 -0.0524 5.6564 -127.4585 -146.3266 -132.3007 24.1911 0.5865 4.1057 7.9034 -10.9647 3.0613 24.1911 0.5865 4.1057 249.3386 -127.6904 32.6452 68.5057 -26.9554 -19.5954 41.9146 -29.9817 18.3870 -13.0049 -7498.3604 -3746.2498 -1445.8741 731.4530 -186.9443 469.7689 396.1645 -226.5045 331.0920 -2105.5408 -1497.5642 -851.7862 111.8334 -97.3042 121.7216 0 -1307.3132186 3.491E-9 2.435E-5 5.8759881,-8.1519551,2.2759671,17.9854754,0.4360439,3.0524942 C01 [X(C19H25Cl1N2)] 1.7848953 -1.3289376 -0.0205998 @ -0.000027290 0.000053311 0.000002433 -0.000024395 0.000009690 -0.000015522 0.000087779 -0.000015351 -0.000007906 0.000024099 -0.000001676 0.000082926 0.000074349 -0.000024764 -0.000014024 0.000034949 -0.000022807 0.000092391 -0.000036273 -0.000003319 0.000000336 -0.000030461 0.000044756 0.000014535 0.000003262 0.000017582 -0.000042734 0.000003045 0.000016617 -0.000022465 -0.000012198 0.000024180 -0.000050576 0.000014044 -0.000016459 -0.000000800 -0.000007160 -0.000009962 0.000021834 -0.000037266 -0.000021874 -0.000032568 -0.000004288 -0.000018678 0.000005986 0.000020267 -0.000016973 0.000003432 -0.000001782 -0.000017931 -0.000018142 -0.000004357 0.000002728 -0.000000912 0.000004175 -0.000003233 0.000013183 0.000043010 -0.000109648 0.000004064 -0.000030053 0.000034931 -0.000033665 -0.000035640 0.000044134 0.000027194 -0.000008646 0.000007673 -0.000007265 0.000002253 0.000009668 0.000011677 -0.000008910 -0.000005111 -0.000019543 -0.000024251 0.000023858 -0.000033198 -0.000002027 0.000013957 0.000004607 0.000016665 0.000000685 0.000000903 0.000000167 -0.000002600 -0.000001138 0.000001654 0.000011756 -0.000005887 0.000008290 0.000008219 -0.000012831 -0.000017558 -0.000001182 0.000026715 0.000006919 0.000006314 -0.000003882 -0.000003990 0.000000769 -0.000001131 0.000000234 -0.000009945 0.000006789 0.000005272 0.000018489 -0.000000725 0.000010189 0.000021878 -0.000000283 0.000010625 -0.000013375 -0.000011157 0.000010826 -0.000005287 0.000001666 -0.000004303 -0.000008078 0.000000504 0.000000057 0.000000472 0.000004223 -0.000008928 0.000007623 0.000001075 -0.000012498 -0.000016872 -0.000008854 -0.000010673 -0.000005872 0.000006405 -0.000012377 -0.000002486 -0.000002369 -0.000009537 -0.000024634 0.000018980 -0.000007270 -0.000001172 -0.000004281 291.6696999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000257685 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6696999999998 0 1 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18468.inp" -scrdir="/scratch/" chk=000257685-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 000257685 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 35 14 14 12 12 12 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 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000181 0.000058 0.070280 0.025127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.435761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.9279560593 278 640 278 85 85 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 47 47 47 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 0 0 0 0 0 0 0 0 0 0 291.6696999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.092392 0.000000 9.355700 6.552143 0.000000 7.010186 1.494990 5.837766 0.000000 7.117681 2.552546 6.694379 1.563909 0.000000 7.220868 2.527196 4.295211 1.544181 2.624076 0.000000 6.954949 1.476830 7.523413 2.526482 3.550425 3.632980 0.000000 4.685814 1.406781 6.841229 2.541816 3.168971 3.223717 2.501835 0.000000 8.632307 3.819903 7.129918 2.589397 1.546463 3.414166 4.500746 4.662009 0.000000 7.329292 2.938553 3.751811 2.560636 3.925713 1.418202 3.775941 3.541618 4.745480 0.000000 7.775805 3.795335 3.756177 2.607639 3.016374 1.416479 4.976896 4.297575 3.457629 2.416461 0.000000 7.443288 2.547776 8.879836 3.351656 3.790358 4.757259 1.549538 3.337803 4.524143 5.179045 5.957455 0.000000 8.482906 5.192958 1.400299 4.437641 5.328636 2.894913 6.196854 5.557545 5.831202 2.467957 2.471396 7.514736 0.000000 7.955821 4.314664 2.469910 3.871066 5.090617 2.471271 5.143864 4.740754 5.784443 1.405295 2.809147 6.574805 1.432020 0.000000 8.373875 4.946128 2.469334 3.904533 4.422398 2.470547 6.091457 5.336620 4.775975 2.805191 1.409576 7.212886 1.429704 2.441311 0.000000 4.122098 2.477172 8.019878 3.849263 4.405192 4.601730 2.901807 1.432645 5.864662 4.712168 5.718635 3.455844 6.797862 5.857546 6.703803 0.000000 4.122307 2.477708 6.283034 2.970999 3.272803 3.171199 3.826910 1.432499 4.793768 3.629704 3.841466 4.641577 5.083317 4.565204 4.738087 2.442685 0.000000 2.806760 3.769431 8.603943 5.016655 5.399668 5.588532 4.311366 2.481394 6.914949 5.662842 6.545156 4.772296 7.485808 6.637346 7.413419 1.410513 2.821850 0.000000 2.809042 3.766736 7.013158 4.375288 4.518199 4.481851 4.978929 2.478225 6.028247 4.798662 4.986138 5.686902 5.971367 5.530068 5.695912 2.819317 1.407681 2.444095 0.000000 1.832061 4.260347 8.146905 5.218230 5.437041 5.530905 5.164819 2.853756 6.975990 5.690948 6.230618 5.733223 7.118233 6.488459 6.972420 2.433159 2.434273 1.405228 1.407438 0.000000 9.762823 7.171229 1.466973 6.682526 7.739445 5.186626 7.985754 7.429169 8.268545 4.285912 4.954633 9.443128 2.483678 2.880645 3.807714 8.452828 6.997171 8.997583 7.647223 8.624783 0.000000 10.105235 7.581866 1.466512 6.703374 7.299378 5.186698 8.652047 7.832675 7.572374 4.950333 4.290587 9.916837 2.482814 3.808184 2.881069 9.076814 7.107015 9.597751 7.760780 8.997079 2.540187 0.000000 7.994573 2.059592 6.202995 1.110520 2.141924 2.137793 2.426886 3.378673 2.560433 2.918631 3.157142 3.128444 4.833895 4.203251 4.375991 4.520987 4.031202 5.808868 5.432844 6.177529 6.985459 7.098891 0.000000 6.642519 3.099995 6.411495 2.215866 1.105246 2.757056 4.341192 3.303254 2.188119 4.089961 2.773181 4.690443 5.111783 5.079003 4.084335 4.580145 2.917200 5.338610 3.998427 5.091240 7.541272 6.880930 3.045974 0.000000 6.786311 2.550296 7.669332 2.172298 1.105679 3.498624 3.334743 2.990755 2.173614 4.657914 4.063168 3.192912 6.291260 5.917888 5.459899 3.963394 3.328379 4.940597 4.441821 5.130980 8.647719 8.327080 2.654958 1.766385 0.000000 6.655389 2.115465 7.805131 3.407381 4.511181 4.268417 1.106272 2.666845 5.567830 4.094986 5.662289 2.189045 6.553715 5.358399 6.647393 2.609334 4.049930 3.934552 5.006253 4.951969 8.090562 9.030232 3.419308 5.181066 4.264134 0.000000 7.910519 2.098920 7.192319 2.605783 3.816921 3.508809 1.106481 3.356921 4.475827 3.521876 4.844568 2.177322 5.901302 4.827187 5.874115 3.925455 4.541407 5.323385 5.790429 6.106052 7.611213 8.345074 2.093091 4.696174 3.840187 1.767077 0.000000 9.152409 4.286525 6.395485 2.853620 2.213142 3.180439 5.034106 5.177241 1.104772 4.480421 2.901678 5.303912 5.177232 5.317563 4.064147 6.488972 5.172578 7.535300 6.431788 7.501943 7.588163 6.739299 2.763582 2.602151 3.109354 6.068675 4.831089 0.000000 9.199071 3.928289 7.726930 2.866787 2.197998 3.901807 4.236349 4.970927 1.106890 5.076475 4.203015 4.053410 6.414252 6.199550 5.502274 6.046503 5.389088 7.219991 6.674176 7.482089 8.766328 8.273237 2.426917 3.107998 2.506204 5.341348 4.080913 1.782013 0.000000 8.904144 4.664990 7.896459 3.550708 2.199763 4.352481 5.375189 5.320440 1.105448 5.732297 4.201233 5.195440 6.643887 6.723727 5.465389 6.454565 5.316031 7.386155 6.409497 7.358118 9.113127 8.193459 3.631733 2.504938 2.538289 6.432870 5.461121 1.786240 1.784791 0.000000 7.156633 2.593849 4.628899 2.736465 4.257157 2.170615 3.107617 3.241761 5.179236 1.096528 3.412234 4.619404 3.453522 2.161704 3.901397 4.180058 3.700468 5.214398 4.837872 5.483212 4.908339 5.921957 2.959007 4.585541 4.779932 3.216055 2.854237 5.088925 5.336646 6.200576 0.000000 7.988304 4.158115 4.618334 2.840862 2.645552 2.184377 5.360094 4.628000 2.832155 3.421357 1.095264 6.097230 3.445889 3.903986 2.150908 6.054704 4.099397 6.850666 5.199477 6.482149 5.914429 4.892899 3.385948 2.242133 3.716763 6.165276 5.304938 2.250599 3.752727 3.369049 4.334387 0.000000 8.230307 3.489506 9.617290 4.296200 4.824152 5.627137 2.197208 4.285835 5.402624 5.894562 6.871831 1.106335 8.283081 7.255317 8.080163 4.202262 5.649609 5.479445 6.651988 6.573119 10.079493 10.714489 3.893872 5.765767 4.253138 2.508745 2.523235 6.143244 4.777791 6.080173 5.216381 7.062466 0.000000 8.015770 2.843563 8.869128 3.146498 3.262991 4.645075 2.199881 3.792330 3.692355 5.310493 5.683044 1.105179 7.483068 6.702025 7.006855 4.200664 4.909330 5.493354 6.048634 6.287322 9.567363 9.794135 2.773678 4.267771 2.675329 3.109334 2.522992 4.532414 3.094626 4.302607 4.944193 5.661989 1.788725 0.000000 6.723907 2.828912 9.371684 3.811750 4.002893 5.227612 2.204176 3.151148 4.921119 5.707705 6.372640 1.104122 8.003454 7.098169 7.651307 2.960121 4.407029 4.110667 5.246240 5.117697 9.960532 10.376639 3.865794 4.739461 3.184877 2.575795 3.104757 5.805145 4.603341 5.434281 5.171745 6.443306 1.791476 1.786406 0.000000 8.260049 4.923519 2.725487 4.717220 6.044514 3.446842 5.571113 5.289907 6.779451 2.156753 3.902454 7.077055 2.197569 1.093783 3.443966 6.227745 5.217439 6.952694 6.065068 6.874142 2.533492 4.185292 4.974663 6.078798 6.798699 5.593445 5.216022 6.341689 7.114234 7.750041 2.464244 4.997455 7.651569 7.329133 7.614593 0.000000 8.976716 5.892115 2.725254 4.765864 5.016081 3.445727 7.077012 6.226461 5.184309 3.898614 2.159284 8.112798 2.195353 3.444320 1.093841 7.606710 5.491491 8.242394 6.340526 7.681832 4.185630 2.534477 5.231924 4.545183 6.074924 7.680176 6.872442 4.374872 5.997392 5.709104 4.994804 2.445018 9.008884 7.821236 8.520005 4.368851 0.000000 4.954470 2.739970 8.666811 4.210928 4.852831 5.125984 2.564000 2.202587 6.186251 5.157516 6.361616 2.909220 7.426228 6.368095 7.388882 1.093023 3.448071 2.147996 3.911561 3.407942 9.024539 9.795666 4.645218 5.236289 4.312111 2.047665 3.603889 6.864184 6.173735 6.817171 4.455152 6.715133 3.433232 3.843748 2.411149 6.661825 8.339851 0.000000 4.960850 2.727633 5.486902 2.638028 2.848133 2.489231 4.197007 2.193501 4.244042 3.178511 2.864167 5.069543 4.273593 3.998459 3.751468 3.441992 1.091413 3.912462 2.152068 3.412459 6.362611 6.195922 3.742225 2.290891 3.241645 4.603430 4.706074 4.442350 4.982323 4.773104 3.566696 3.087092 6.109824 5.142849 5.002273 4.807130 4.441829 4.370719 0.000000 2.939228 4.649163 9.579797 5.981277 6.368819 6.613230 4.938595 3.468464 7.854163 6.611007 7.617080 5.244274 8.489744 7.575306 8.477865 2.174418 3.916179 1.094348 3.436853 2.175472 9.885858 10.611146 6.692889 6.364701 5.815677 4.405334 5.967161 8.524881 8.081791 8.305343 6.061027 7.930361 5.791259 6.064048 4.490458 7.802121 9.321755 2.463644 5.006790 0.000000 2.941403 4.646108 6.893622 5.009333 5.009345 4.890823 5.951066 3.465048 6.433115 5.252348 5.106254 6.674353 5.982228 5.775848 5.642161 3.913629 2.170888 3.436195 1.094325 2.176981 7.592240 7.472698 6.107932 4.282499 5.058556 6.034439 6.695125 6.735044 7.206525 6.720018 5.472472 5.250317 7.671823 6.944860 6.253268 6.342228 6.131058 5.005849 2.470736 4.341971 0.000000 8.999609 6.945595 2.145543 6.672503 7.782907 5.236031 7.771445 7.031741 8.504331 4.212817 5.183928 9.268505 2.827038 2.879397 4.179585 7.929159 6.580982 8.354231 7.088935 7.963482 1.109794 3.277475 7.080385 7.551833 8.603041 7.747997 7.511258 7.942653 9.015414 9.355283 4.691613 6.183754 9.906193 9.507218 9.701703 2.333471 4.678941 8.522961 6.075912 9.188790 7.039432 0.000000 10.258452 7.117044 2.143530 6.645394 7.825479 5.226200 7.749591 7.543186 8.274027 4.200954 5.175935 9.213992 2.819168 2.868462 4.174312 8.540404 7.315560 9.214806 8.093473 9.005310 1.109495 3.292611 6.781944 7.782894 8.721161 7.838351 7.246389 7.588406 8.640341 9.193156 4.690152 6.178208 9.751820 9.347057 9.828914 2.331313 4.677517 8.990910 6.731909 10.072395 8.173760 1.793062 0.000000 10.575606 8.250812 2.107554 7.720737 8.711049 6.204356 9.084928 8.475988 9.181168 5.370228 5.835571 10.536248 3.389850 3.966133 4.576752 9.496878 7.968453 9.982658 8.542638 9.537468 1.101601 2.577157 8.024525 8.457143 9.646126 9.189659 8.701738 8.443380 9.711049 9.982850 6.009938 6.724609 11.176197 10.639662 11.049584 3.621940 4.739129 10.094192 7.302792 10.865211 8.395339 1.786856 1.786176 0.000000 10.830925 8.552546 2.107488 7.736136 8.384936 6.204477 9.584589 8.771732 8.663532 5.831198 5.374952 10.896651 3.389453 4.577157 3.966517 9.964179 8.043063 10.434604 8.618960 9.812966 2.577332 1.101570 8.110499 7.967022 9.404594 9.897873 9.252653 7.817745 9.343744 9.289713 6.734561 5.994463 11.663878 10.813268 11.365940 4.738686 3.622914 10.677716 7.174981 11.418301 8.293583 3.340670 3.363033 2.137210 0.000000 10.753595 7.736359 2.144109 6.688708 7.182249 5.237927 8.760121 8.140659 7.227165 5.184033 4.214636 9.938410 2.825593 4.185235 2.876070 9.457814 7.485007 10.088454 8.266353 9.545146 3.287844 1.109830 6.965808 6.826346 8.257529 9.250251 8.372119 6.295687 7.895352 7.812513 6.199773 4.676568 10.722619 9.701918 10.462223 4.688939 2.330107 10.132756 6.510322 11.128940 8.021903 4.166722 3.777019 3.349120 1.786812 0.000000 9.537062 7.549901 2.143822 6.689813 7.113690 5.223358 8.748814 7.640432 7.471188 5.166915 4.206798 9.958775 2.817549 4.169126 2.871961 8.879663 6.743281 9.280197 7.261919 8.543443 3.282543 1.109873 7.230849 6.542145 8.108938 9.141873 8.572302 6.702832 8.283654 7.986747 6.171896 4.670298 10.832093 9.827975 10.312608 4.666598 2.335771 9.688507 5.806198 10.306543 6.842652 3.750445 4.171237 3.355015 1.787030 1.793189 0.000000 C19H25ClN2 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 0 0 0 0 0 0 0 0 0 0 291.6696999999998 AuxInfo=1/0/N:9,12,21,22,5,7,10,11,18,19,14,15,16,17,6,20,13,8,4,1,3,2/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47ClNNCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s2;s2;s5;s6;s6;s7;s3;s10s13;s11s13;s8;s8;s16;s17;s1s18s19;s3;s3;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2914976 0.1443777 0.1136142 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= 17391 NPrTT= 86441 LenC2= 14993 LenP2D= 46501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1306.91337206920 -1307.03998808608 -0.126616016881 -1307.28863032998 -0.248642243896 -1307.27434506593 0.014285264053 -1307.31029751027 -0.035952444342 -1307.31307049469 -0.002772984425 -1307.31321930934 -0.000148814644 -1307.31324797949 -0.000028670150 -1307.31321822363 0.000029755860 -1307.31321764430 0.000000579330 -1307.31321886367 -0.000001219368 -1307.31321918971 -0.000000326049 -1307.31321924585 -0.000000056131 -1307.31321924917 -0.000000003326 -1307.31321924947 -0.000000000301 -1307.31321924954 -0.000000000062 -1307.31321924957 -0.000000000031 -1307.31321925 17 1.301503690371e+03 -6.812272128006e+03 2.327527262325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874817. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.60D+02 1.11D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.30D+02 1.73D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.20D-01 1.36D-01. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.91D-04 3.21D-03. 79 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 3.49D-08 1.75D-05. 10 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.36D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.19D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.629 6.495 244.483 -12.862 -8.247 189.763 452.121 10.509 427.741 -41.430 -32.591 370.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5549.200S 2018-02-22T22:29:17.000+01:00 -100.68063 -14.01937 -14.01006 -9.94035 -9.93967 -9.93940 -9.93851 -9.93324 -9.93005 -9.92963 -9.90213 -9.90050 -9.89690 -9.89631 -9.89542 -9.89378 -9.89294 -9.89288 -9.89238 -9.89080 -9.88987 -9.88666 -9.15966 -6.98528 -6.97165 -6.97158 -0.86450 -0.86007 -0.78369 -0.76326 -0.73692 -0.71607 -0.68424 -0.67543 -0.67301 -0.66900 -0.65404 -0.64502 -0.61382 -0.58504 -0.56582 -0.54894 -0.54128 -0.53140 -0.51579 -0.50273 -0.47706 -0.46008 -0.44116 -0.43187 -0.42178 -0.41329 -0.41111 -0.40397 -0.39922 -0.39109 -0.38456 -0.37673 -0.37616 -0.36937 -0.36574 -0.36432 -0.36323 -0.35237 -0.34988 -0.33941 -0.33692 -0.33138 -0.32857 -0.32235 -0.32003 -0.31255 -0.30791 -0.30178 -0.29517 -0.28536 -0.28231 -0.27730 -0.24855 -0.24143 -0.22730 -0.21870 -0.21570 -0.15871 -0.15420 -0.03216 -0.02684 -0.01555 -0.01198 0.00610 0.06927 0.07078 0.07811 0.08137 0.08585 0.08958 0.09596 0.10058 0.10919 0.11048 0.11595 0.12082 0.12399 0.12851 0.13470 0.14111 0.14165 0.14427 0.14912 0.15432 0.15548 0.15861 0.16505 0.17009 0.17236 0.17832 0.18079 0.18355 0.19001 0.19145 0.20260 0.20504 0.21121 0.21459 0.21746 0.22188 0.22472 0.23333 0.23962 0.24161 0.25657 0.26686 0.27196 0.28234 0.28662 0.29398 0.29431 0.30076 0.30446 0.31019 0.31189 0.31518 0.32248 0.32735 0.33056 0.33873 0.34176 0.34761 0.35060 0.35861 0.36017 0.36750 0.37220 0.37537 0.38019 0.38643 0.39111 0.39524 0.40393 0.41052 0.41686 0.42040 0.42563 0.42694 0.43148 0.43598 0.43881 0.44407 0.44688 0.45467 0.46133 0.46446 0.47222 0.49032 0.49464 0.50244 0.50597 0.51735 0.52924 0.54785 0.56377 0.56932 0.58521 0.59326 0.60252 0.60927 0.62091 0.63667 0.64122 0.64832 0.66294 0.67556 0.67712 0.69774 0.70674 0.71092 0.72730 0.75792 0.76328 0.77029 0.77843 0.81219 0.83045 0.84122 0.87041 0.88934 0.89938 0.90705 0.91376 0.95151 0.95800 0.96864 0.98540 0.99806 0.99863 1.00431 1.01850 1.01916 1.03279 1.03882 1.05232 1.05416 1.06232 1.07477 1.09273 1.09681 1.10684 1.11148 1.11578 1.11866 1.12674 1.12967 1.14086 1.14914 1.16502 1.17272 1.20257 1.21233 1.23730 1.26327 1.28438 1.31338 1.33618 1.36065 1.38146 1.41256 1.43902 1.49696 1.51880 1.53478 1.58336 1.61159 5.89683 5.92792 5.93229 8.82743 22.29791 22.35135 22.52571 22.53093 22.55148 22.56708 22.57049 22.58366 22.59404 22.59621 22.62959 22.64350 22.65207 22.67301 22.72048 22.72124 22.76979 22.79776 22.81096 31.55840 31.59065 217.72879 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 38 39 40 41 42 43 44 45 46 47 Cl N N C C C 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 H H H H H H H H H -0.091791 -0.180243 -0.154003 -0.200126 -0.406333 0.481615 -0.403708 0.434137 -0.730052 -0.394939 -0.446688 -0.677916 0.406145 -0.376627 -0.390476 -0.382945 -0.292929 -0.228683 -0.263005 -0.118820 -0.646047 -0.646375 0.194692 0.218194 0.231161 0.221482 0.223006 0.233829 0.210366 0.222500 0.238558 0.232676 0.214087 0.220388 0.238623 0.234515 0.233403 0.230447 0.260522 0.244838 0.245865 0.233824 0.231810 0.215479 0.216191 0.230913 0.232440 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 22 Cl N N C C C C C C C C C C C C C C C C C C C -0.091791 -0.180243 -0.154003 -0.005434 0.043021 0.481615 0.040780 0.434137 -0.063357 -0.156381 -0.214012 -0.004817 0.406145 -0.142111 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