Gaussian 09 GINC-KIMIK2024 CBGUSER 000295515 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.6470999999998 0 1 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31962.inp" -scrdir="/scratch/" chk=000295515.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 000295515 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 16 16 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 22 22 22 18 21 47 21 6 7 10 8 9 13 8 23 24 9 25 26 27 28 29 30 11 31 32 12 33 34 14 35 36 15 16 17 37 38 18 39 19 40 21 41 42 20 20 43 22 44 45 46 1.7332 1.3814 0.993 1.2074 1.5007 1.4993 1.5011 1.4963 1.4967 1.4207 1.542 1.1113 1.1122 1.5414 1.1126 1.1122 1.1139 1.1134 1.1133 1.1137 1.5387 1.1131 1.112 1.5338 1.1083 1.1076 1.5322 1.1106 1.1066 1.4145 1.4169 1.5327 1.1083 1.1103 1.39 1.0894 1.3914 1.0893 1.4972 1.1138 1.1127 1.4012 1.4044 1.0905 1.4899 1.1012 1.0966 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 A85 A86 A87 A88 21 6 6 7 8 8 9 4 4 4 8 8 23 4 4 4 9 9 25 5 5 5 6 6 27 5 5 5 7 7 29 4 4 4 11 11 31 10 10 10 12 12 33 11 11 11 14 14 35 5 5 15 12 12 12 17 17 37 13 13 18 13 13 19 14 14 14 21 21 41 1 1 15 16 16 20 18 18 19 2 2 3 20 20 20 44 44 45 2 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 47 7 10 10 9 13 13 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 39 39 19 40 40 21 41 42 41 42 42 15 20 20 20 43 43 19 22 22 3 17 17 44 45 46 45 46 46 112.8405 109.224 110.41 111.4404 110.5813 117.6655 117.5361 109.3477 108.4095 113.0103 108.8754 109.672 107.4284 109.4032 108.2384 112.9499 109.0519 109.7646 107.339 109.4036 109.5147 111.3896 109.0522 109.9363 107.4977 109.3552 111.3482 109.5188 109.951 109.1306 107.4942 111.0041 107.8852 112.8117 109.0843 109.3846 106.504 111.9824 110.1046 108.7505 109.7866 110.1549 105.8755 111.3 109.0701 109.9422 110.5176 110.3677 105.4754 120.6837 120.6582 118.3866 111.1027 110.3331 110.3491 109.838 109.6076 105.4588 119.1503 120.8911 119.9519 120.8316 119.9536 119.208 111.204 110.6552 111.0147 108.7569 110.1672 104.8378 118.0679 118.6647 123.267 121.3525 119.3248 119.3227 117.01 120.9596 122.0304 119.2727 109.4151 131.3089 111.1129 112.7856 111.1604 107.3382 106.7839 107.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 47 47 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 5 5 16 16 5 5 15 15 12 12 12 37 37 37 38 38 38 13 13 39 39 13 13 40 40 14 14 41 41 42 42 1 1 15 15 16 16 43 43 18 18 18 19 19 19 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 3 17 8 23 24 8 23 24 9 25 26 9 25 26 11 31 32 11 31 32 6 27 28 6 27 28 7 29 30 7 29 30 15 16 15 16 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 18 39 18 39 19 40 19 40 21 41 42 21 41 42 21 41 42 1 20 1 20 20 43 20 43 2 3 2 3 2 3 19 22 19 22 18 22 18 22 44 45 46 44 45 46 -0.3949 179.0271 60.8646 179.435 -61.5978 -176.2608 -57.6903 61.2768 -60.9359 -179.6507 61.6445 176.8064 58.0916 -60.6133 167.4595 47.9929 -69.3663 -70.969 169.5643 52.2052 58.8847 178.3575 -62.8652 -162.14 -42.6672 76.1101 -58.892 62.8165 -178.4337 162.0739 -76.2176 42.5323 23.2623 -162.8189 159.3948 -26.6865 -59.533 -179.2905 63.0878 -177.8131 62.4294 -55.1923 64.9041 -54.8534 -172.4751 59.6197 -62.9273 179.4005 177.8283 55.2812 -62.391 -64.8412 172.6117 54.9395 -63.5283 58.9178 174.5048 55.2183 177.6644 -66.7486 171.3478 -66.2062 49.3808 179.0362 56.8401 -58.3584 56.4093 -65.7868 179.0147 -59.8043 177.9996 62.8011 -179.6498 58.2813 -57.862 -58.2947 179.6364 63.4931 57.9901 -64.0788 179.7779 173.562 -5.4918 -0.4923 -179.5461 -173.5885 5.4537 0.4673 179.5096 175.3807 54.3935 -61.5824 -62.2631 176.7498 60.7739 53.1615 -67.8256 176.1985 -179.8249 0.4033 -0.762 179.4662 -0.3354 179.7202 -179.3847 0.6709 158.1036 -22.5676 -79.8014 99.5274 34.5816 -146.0896 179.9734 0.0072 -0.2562 179.7777 0.2165 -179.8177 -179.839 0.1268 59.4668 -179.9563 -59.309 -120.4976 0.0793 120.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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= 13451 LenP2D= 41226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.39D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00226 0.00289 0.00324 0.00332 0.00347 0.00385 0.00490 0.00580 0.00662 0.00818 0.00906 0.01561 0.01828 0.01915 0.01936 0.01958 0.02018 0.02088 0.02096 0.02124 0.02133 0.02161 0.02587 0.03375 0.03504 0.03545 0.03626 0.04098 0.04269 0.04409 0.04536 0.04735 0.04772 0.04820 0.04844 0.05297 0.05323 0.05383 0.05586 0.06019 0.06223 0.07262 0.07280 0.07976 0.08258 0.08337 0.08491 0.08925 0.08983 0.09041 0.09096 0.09460 0.09502 0.09745 0.09961 0.12153 0.12232 0.12367 0.12721 0.13077 0.13294 0.14824 0.15401 0.15987 0.15998 0.16014 0.16060 0.16074 0.16342 0.17120 0.18276 0.20150 0.21571 0.21881 0.21977 0.22014 0.22382 0.22577 0.22644 0.23889 0.24588 0.24968 0.25002 0.25150 0.25703 0.27148 0.27660 0.28510 0.28908 0.29110 0.29226 0.29688 0.30080 0.30728 0.32006 0.32138 0.32185 0.32225 0.32279 0.32303 0.32309 0.32356 0.32376 0.32422 0.32458 0.32497 0.32550 0.32578 0.32666 0.32715 0.32790 0.32868 0.33012 0.33262 0.33459 0.33565 0.33568 0.33906 0.34226 0.34360 0.34803 0.34925 0.35383 0.39355 0.40045 0.42771 0.45228 0.45682 0.46642 0.48057 0.48954 0.49288 0.50599 0.99135 RFO step: Lambda=-1.56339076D-08. 1 2 3 0.00143295 0.00000202 0.00000000 0.00000166 0.00000023 0.00000023 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 A85 A86 A87 A88 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.47435 2.65842 1.88209 2.36274 2.79994 2.80008 2.80881 2.78956 2.80075 2.67443 2.90758 2.08982 2.11815 2.90470 2.08658 2.11795 2.08588 2.10681 2.10545 2.07986 2.91718 2.09396 2.11928 2.91782 2.09537 2.09582 2.91677 2.09261 2.09848 2.69818 2.69982 2.91124 2.09251 2.09233 2.65467 2.06218 2.65775 2.06677 2.86417 2.09408 2.09329 2.66801 2.68580 2.07242 2.86156 2.08945 2.08500 2.08979 1.90274 1.90668 1.95044 1.97862 1.96906 2.08782 2.08984 1.94485 1.89936 1.94308 1.89625 1.89574 1.88303 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0.00014 0.00008 0.00003 0.00007 0.00016 0.00011 0.00015 0.00015 0.00010 -0.00004 -0.00009 -0.00007 -0.00005 0.00013 0.00014 0.00101 0.00064 0.00077 0.00109 0.00072 0.00085 0.00105 0.00068 0.00081 -0.00003 -0.00007 0.00001 -0.00003 -0.00010 -0.00005 -0.00011 -0.00006 0.00344 0.00358 0.00383 0.00398 0.00370 0.00385 0.00006 0.00004 0.00010 0.00009 -0.00001 0.00000 -0.00007 -0.00005 0.00017 0.00018 0.00020 0.00016 0.00016 0.00018 3.47457 2.65837 1.88208 2.36273 2.79993 2.80008 2.80885 2.78960 2.80087 2.67450 2.90759 2.08981 2.11814 2.90470 2.08657 2.11796 2.08590 2.10681 2.10543 2.07987 2.91721 2.09397 2.11925 2.91782 2.09538 2.09581 2.91677 2.09260 2.09848 2.69818 2.69983 2.91120 2.09250 2.09235 2.65466 2.06217 2.65773 2.06677 2.86415 2.09405 2.09336 2.66797 2.68584 2.07242 2.86153 2.08945 2.08500 2.08979 1.90284 1.90662 1.95055 1.97865 1.96903 2.08766 2.08968 1.94486 1.89938 1.94309 1.89623 1.89570 1.88305 1.92609 1.90851 1.94228 1.89359 1.90765 1.88463 1.93611 1.90494 1.94128 1.88397 1.90602 1.89007 1.94360 1.91994 1.92032 1.89571 1.90083 1.88217 1.98638 1.86846 1.93946 1.89504 1.90551 1.86422 1.98090 1.92770 1.87864 1.91215 1.91326 1.84602 1.96388 1.89994 1.90164 1.92876 1.91505 1.85093 2.11946 2.12027 2.04306 1.95583 1.92133 1.91960 1.90803 1.90722 1.84872 2.09270 2.11870 2.07146 2.11137 2.10257 2.06880 1.97712 1.93721 1.93996 1.88068 1.88274 1.83966 2.03850 2.07384 2.17075 2.14573 2.07424 2.06311 2.00253 2.15298 2.12768 2.12295 1.93653 2.22370 1.94605 1.93112 1.94607 1.88876 1.86104 1.88795 -0.00218 3.13769 1.03561 3.12622 -1.08372 -3.04368 -0.95307 1.12017 -1.03865 -3.12027 1.08238 3.05682 0.97520 -1.10533 2.92791 0.83394 -1.19562 -1.19132 2.99790 0.96834 0.90242 2.97608 -1.22276 -2.77864 -0.70498 1.37936 -0.92018 1.18250 -3.02956 2.76158 -1.41893 0.65219 -0.04566 3.06496 2.51924 -0.65333 -0.96440 -3.05066 1.18128 -3.05687 1.14006 -0.91119 1.18228 -0.90398 -2.95523 0.98463 -1.13225 3.10539 3.07529 0.95841 -1.08713 -1.15680 3.00950 0.96396 -1.01663 1.13856 -3.13717 1.06226 -3.06573 -1.05828 3.08861 -1.03938 0.96807 -3.12607 1.01296 -0.99816 0.99344 -1.15071 3.12135 -1.02500 3.11403 1.10291 -3.13909 1.01669 -1.01395 -1.01119 -3.13860 1.11395 1.02381 -1.10360 -3.13423 3.08941 -0.08021 -0.02252 3.09104 -3.10149 0.00779 0.01043 3.11971 3.13177 1.01330 -1.02824 -1.01643 -3.13489 1.10675 0.99954 -1.11892 3.12273 -3.13725 0.01959 0.03161 -3.09473 0.00617 3.13229 -3.10372 0.02239 3.11297 -0.03047 -1.02028 2.11947 0.95803 -2.18541 -3.12898 0.01285 -0.00292 3.13890 -0.01001 3.13135 -3.13622 0.00514 1.02369 3.12676 -1.05436 -2.11765 -0.01458 2.08748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.007608 0.001433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450874e-08 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 20 22 22 22 18 21 47 21 6 7 10 8 9 13 8 23 24 9 25 26 27 28 29 30 11 31 32 12 33 34 14 35 36 15 16 17 37 38 18 39 19 40 21 41 42 20 20 43 22 44 45 46 1.8385 1.4068 0.996 1.2503 1.4817 1.4817 1.4864 1.4762 1.4821 1.4152 1.5386 1.1059 1.1209 1.5371 1.1042 1.1208 1.1038 1.1149 1.1142 1.1006 1.5437 1.1081 1.1215 1.544 1.1088 1.1091 1.5435 1.1074 1.1105 1.4278 1.4287 1.5406 1.1073 1.1072 1.4048 1.0913 1.4064 1.0937 1.5157 1.1081 1.1077 1.4119 1.4213 1.0967 1.5143 1.1057 1.1033 1.1059 -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 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 A85 A86 A87 A88 21 6 6 7 8 8 9 4 4 4 8 8 23 4 4 4 9 9 25 5 5 5 6 6 27 5 5 5 7 7 29 4 4 4 11 11 31 10 10 10 12 12 33 11 11 11 14 14 35 5 5 15 12 12 12 17 17 37 13 13 18 13 13 19 14 14 14 21 21 41 1 1 15 16 16 20 18 18 19 2 2 3 20 20 20 44 44 45 2 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 47 7 10 10 9 13 13 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 15 16 16 17 37 38 37 38 38 18 39 39 19 40 40 21 41 42 41 42 42 15 20 20 20 43 43 19 22 22 3 17 17 44 45 46 45 46 46 109.0191 109.2447 111.7519 113.3667 112.8187 119.6232 119.7389 111.4316 108.8251 111.3301 108.647 108.6178 107.8897 110.3547 109.3484 111.2854 108.4915 109.3031 107.9839 110.931 109.1476 111.2269 107.943 109.2041 108.2931 111.3621 110.0051 110.0288 108.6123 108.9088 107.8393 113.8115 107.0538 111.1222 108.5799 109.175 106.8146 113.4996 110.4476 107.6369 109.5611 109.6196 105.7694 112.5221 108.8637 108.9544 110.5071 109.7281 106.0459 121.4344 121.4845 117.0584 112.0603 110.0802 109.9872 109.3223 109.2748 105.9258 119.9064 121.3914 118.6833 120.9712 120.4727 118.531 113.2785 110.9821 111.1605 107.7468 107.8798 105.4121 116.8011 118.8238 124.3696 122.9426 118.8437 118.2079 114.7386 123.3546 121.9067 121.6356 110.9555 127.4088 111.5006 110.6442 111.5016 108.2182 106.631 108.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 47 47 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 13 13 13 8 8 8 13 13 13 8 8 9 9 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 5 5 16 16 5 5 15 15 12 12 12 37 37 37 38 38 38 13 13 39 39 13 13 40 40 14 14 41 41 42 42 1 1 15 15 16 16 43 43 18 18 18 19 19 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 3 17 8 23 24 8 23 24 9 25 26 9 25 26 11 31 32 11 31 32 6 27 28 6 27 28 7 29 30 7 29 30 15 16 15 16 5 27 28 5 27 28 5 27 28 5 29 30 5 29 30 5 29 30 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 17 37 38 17 37 38 17 37 38 18 39 18 39 19 40 19 40 21 41 42 21 41 42 21 41 42 1 20 1 20 20 43 20 43 2 3 2 3 2 3 19 22 19 22 18 22 18 22 44 45 46 44 45 -0.1412 179.7523 59.3326 179.1158 -62.0983 -174.3977 -54.6144 64.1715 -59.5056 -178.7681 62.0234 175.1546 55.8922 -63.3164 167.797 47.8195 -68.4682 -68.219 171.8035 55.5158 51.7058 170.519 -70.0545 -159.1649 -40.3517 79.0747 -52.7241 67.7477 -173.5849 158.1861 -81.3421 37.3253 -2.6176 175.5963 144.3794 -37.4067 -55.2527 -174.7898 67.6838 -175.1413 65.3217 -52.2047 67.7429 -51.7941 -169.3205 56.4128 -64.875 177.9276 176.1939 54.9061 -62.2912 -66.2843 172.4279 55.2306 -58.2369 65.2505 -179.7327 60.8752 -175.6374 -60.6206 176.9792 -59.5333 55.4835 -179.1133 58.036 -57.1896 56.9159 -65.9348 178.8396 -58.7326 178.4167 63.1911 -179.8654 58.246 -58.1028 -57.9417 -179.8303 63.8209 58.6506 -63.238 -179.5869 177.0017 -4.6018 -1.288 177.1085 -177.6985 0.4495 0.5903 178.7382 179.3793 58.0214 -58.9574 -58.2996 -179.6575 63.3637 57.2095 -64.1483 178.8728 -179.7494 1.1266 1.8108 -177.3132 0.3593 179.4696 -177.8239 1.2865 178.1633 -1.951 -58.677 121.2087 54.6792 -125.4351 -179.2805 0.7336 -0.173 179.8411 -0.5729 179.4133 -179.6886 0.2976 58.6434 179.1401 -60.4217 -121.3415 -0.8449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.6470999999998 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.116166 0.000000 13.933943 2.235457 0.000000 7.749472 7.715449 7.154115 0.000000 5.143161 9.879575 9.293267 2.898803 0.000000 6.705518 8.908781 8.548275 1.500693 2.479897 0.000000 7.620249 8.268252 7.358857 1.499276 2.478995 2.445722 0.000000 5.326498 9.443419 9.150803 2.482572 1.496334 1.542004 2.896790 0.000000 6.447300 8.837212 8.043131 2.481799 1.496723 2.897845 1.541425 2.460446 0.000000 9.092261 7.403293 6.781449 1.501119 4.303364 2.465085 2.479218 3.822000 3.830994 0.000000 10.244178 6.167275 5.337086 2.505379 5.278200 3.823860 3.076890 4.971324 4.418681 1.538739 0.000000 10.420786 4.860509 4.422309 3.039279 5.692779 4.300720 3.830013 5.206444 4.821977 2.546981 1.533792 0.000000 4.002681 10.918335 10.360221 4.303045 1.420704 3.781798 3.779853 2.496300 2.494931 5.723379 6.657910 6.990164 0.000000 11.704925 3.673949 2.930113 4.429204 6.926416 5.778850 4.925512 6.597419 5.859097 3.905989 2.531333 1.532237 8.161138 0.000000 2.683884 11.793340 11.433937 5.169196 2.463734 4.301360 4.942698 2.885132 3.781191 6.557747 7.638871 7.893344 1.414452 9.156197 0.000000 4.498552 11.362227 10.614211 5.176085 2.465588 4.944653 4.299776 3.792458 2.897339 6.563921 7.304108 7.670860 1.416947 8.672096 2.431888 0.000000 12.118244 2.350528 2.467037 5.377897 7.668631 6.602946 5.982442 7.226317 6.659892 5.074303 3.892215 2.527434 8.797395 1.532680 9.696915 9.323981 0.000000 1.733192 12.945102 12.572950 6.520883 3.721161 5.686937 6.171033 4.271560 4.902320 7.919495 8.964978 9.205343 2.418312 10.416972 1.390022 2.765388 10.913017 0.000000 3.990429 12.565468 11.850559 6.535892 3.737783 6.190001 5.688553 4.931915 4.282883 7.932853 8.693917 9.025778 2.442228 10.007896 2.802957 1.391366 10.594773 2.392355 0.000000 2.701360 13.341883 12.806715 7.150566 4.264884 6.538288 6.531389 5.160891 5.153343 8.567478 9.477157 9.753768 2.848363 10.844393 2.456107 2.437571 11.362977 1.401236 1.404434 0.000000 13.393699 1.381400 1.207424 6.703853 8.907994 8.002830 7.126085 8.593909 7.778181 6.363010 5.029928 3.855495 9.989280 2.500158 10.959811 10.378296 1.497228 12.128596 11.620302 12.472968 0.000000 3.008932 14.674067 14.153312 8.640135 5.754159 8.001667 8.001718 6.610832 6.612059 10.056024 10.960271 11.217827 4.338145 12.281337 3.813019 3.811441 12.755771 2.516228 2.532186 1.489939 13.833008 0.000000 7.107769 8.746473 8.635681 2.130862 3.437642 1.111348 3.406171 2.172942 3.892539 2.673337 4.020210 4.281547 4.630519 5.810756 4.922751 5.881846 6.502017 6.299290 7.071109 7.284511 7.964605 8.715143 0.000000 6.773806 9.782981 9.288432 2.189511 2.767670 1.112207 2.752087 2.183909 3.338860 2.772978 4.251728 5.026137 3.986329 6.478419 4.459983 5.102021 7.448653 5.789012 6.298963 6.626034 8.816748 8.059378 1.792351 0.000000 8.561016 7.577003 6.462329 2.128337 3.439652 3.406217 1.112593 3.893516 2.175655 2.692552 2.684458 3.417699 4.631524 4.232234 5.877821 4.930149 5.359482 7.048599 6.303338 7.277930 6.358131 8.719458 4.238293 3.767258 0.000000 7.731489 9.167341 8.137813 2.187475 2.767335 2.751158 1.112150 3.337512 2.184553 2.784837 3.550812 4.604221 3.985191 5.681929 5.116461 4.441363 6.870237 6.293143 5.777620 6.619863 7.979619 8.060520 3.766583 2.590027 1.792283 0.000000 4.607682 10.395523 10.202642 3.445038 2.143211 2.177138 3.895103 1.113901 3.426477 4.633065 5.910646 6.168460 2.670947 7.604587 2.503468 4.081858 8.199642 3.838372 5.007397 4.944120 9.600127 6.312487 2.514037 2.476758 4.941498 4.145379 0.000000 5.535500 8.801141 8.695130 2.758540 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12.470754 6.593055 3.765695 6.189462 5.741803 4.964071 4.385356 7.973485 8.812343 9.111522 2.467224 10.200810 2.802748 1.406420 10.759297 2.385955 0.000000 2.806509 13.249278 13.310255 7.228997 4.329302 6.601094 6.614754 5.218771 5.239819 8.648043 9.598239 9.803121 2.914703 10.974479 2.491204 2.484353 11.433644 1.411852 1.421266 0.000000 13.315518 1.406773 1.250310 6.857618 9.014545 8.153606 7.229617 8.781059 7.893494 6.465470 5.119896 3.919450 10.137346 2.552663 10.957832 10.711307 1.515652 12.164971 11.945814 12.682762 0.000000 3.149927 14.581192 14.698702 8.743216 5.843358 8.092780 8.106204 6.698512 6.719600 10.160897 11.104390 11.289162 4.428931 12.432929 3.886368 3.872802 12.845134 2.576294 2.566717 1.514271 14.064461 0.000000 7.195216 8.935465 8.802805 2.115600 3.425244 1.105885 3.375705 2.162972 3.869465 2.652707 4.030521 4.370334 4.625457 5.913715 4.960461 5.874605 6.652720 6.342538 7.073783 7.335307 8.144022 8.796714 0.000000 7.052606 9.901905 9.428903 2.158671 2.791913 1.120875 2.708112 2.173686 3.301628 2.773910 4.260012 5.072390 3.978532 6.542774 4.614892 4.988745 7.537208 5.921741 6.222844 6.681012 8.951463 8.141948 1.800248 0.000000 8.614590 7.524725 6.713994 2.121049 3.431793 3.378277 1.104169 3.890294 2.158349 2.700409 2.736759 3.351859 4.625806 4.258103 5.857506 4.987614 5.326332 7.054880 6.371893 7.347321 6.453089 8.808473 4.214442 3.721287 0.000000 7.949562 9.172471 8.336674 2.158096 2.799936 2.706792 1.120771 3.312289 2.181232 2.795277 3.589123 4.582008 3.983158 5.719194 5.208603 4.379984 6.875976 6.389067 5.758026 6.694078 8.083487 8.154895 3.717718 2.513866 1.799857 0.000000 4.779956 10.500342 10.500220 3.427294 2.113372 2.152244 3.851062 1.103798 3.403837 4.604088 5.924659 6.223117 2.661926 7.707122 2.605049 4.034142 8.330869 3.922705 4.978385 4.994618 9.803047 6.399794 2.502972 2.419354 4.900661 4.056776 0.000000 5.387679 8.890909 9.096781 2.809702 2.147966 2.176882 3.384996 1.114877 2.828909 4.135874 5.134131 5.035386 2.960084 6.436923 3.115976 4.294640 6.844152 4.475500 5.351734 5.489412 8.304321 6.927921 2.440709 3.091400 4.201369 4.067154 1.798287 0.000000 6.606955 7.955087 7.817964 2.756465 2.137231 3.322208 2.167304 2.793083 1.114156 4.106561 4.499285 4.443799 2.966389 5.474818 4.001118 3.518083 5.994191 5.132139 4.776148 5.523850 7.232966 6.965299 4.129624 4.021446 2.443501 3.093551 3.811695 2.702679 0.000000 6.724914 9.269565 8.776868 3.421871 2.127276 3.853613 2.161137 3.410167 1.100614 4.630849 5.119604 5.520545 2.667867 6.484538 4.058160 2.596020 7.263297 4.993522 3.932908 5.019716 8.398313 6.423816 4.898481 4.083071 2.490412 2.464491 4.217784 3.834573 1.789977 0.000000 9.329075 7.637298 7.120642 2.098364 4.826157 2.574842 3.402954 4.000383 4.576293 1.108078 2.168162 2.823627 6.216705 4.245133 6.883781 7.228905 5.270880 8.283370 8.572986 9.101289 6.649674 10.606975 2.284500 2.967840 3.730540 3.736089 4.635217 4.193464 4.766069 5.489378 0.000000 9.513490 8.462713 7.527047 2.160634 4.597167 2.807669 2.733971 4.241055 4.184586 1.121474 2.185863 3.537246 5.971649 4.750074 6.899152 6.717739 6.065078 8.232543 8.092807 8.827549 7.300567 10.322469 3.125493 2.659332 3.018969 2.578145 4.883626 4.790439 4.707572 4.833861 1.790111 0.000000 10.456621 6.498149 5.306008 2.855243 5.294055 4.263001 2.863458 5.296111 4.214409 2.192825 1.108822 2.181744 6.617560 2.789394 7.731143 7.119074 4.224872 9.018612 8.515422 9.435951 5.234310 10.918851 4.695817 4.578005 2.172784 3.252909 6.257254 5.499490 4.320663 4.662103 3.094522 2.524443 0.000000 11.275705 6.505275 5.347940 3.462692 6.298269 4.603115 4.082707 5.913775 5.498059 2.156501 1.109058 2.182675 7.699711 2.804698 8.645396 8.409535 4.236727 10.007420 9.813659 10.600747 5.256553 12.109867 4.650972 4.880003 3.720834 4.371921 6.741928 6.075317 5.599047 6.130358 2.473144 2.454432 1.768587 0.000000 9.472417 5.105336 4.874990 2.713294 4.916615 3.980495 3.299039 4.597607 3.987659 2.805342 2.171625 1.107361 6.152828 2.192292 6.972882 6.921010 2.800450 8.274657 8.233296 8.899949 4.216202 10.365286 4.130181 4.837135 2.907749 4.270305 5.628392 4.266811 3.491540 4.758334 3.160056 3.834880 2.542598 3.090494 0.000000 10.407021 5.089505 4.886549 3.377919 6.016063 4.380488 4.420227 5.335544 5.350538 2.801376 2.175105 1.110467 7.335517 2.184636 8.009892 8.269123 2.795174 9.376976 9.597061 10.157521 4.214387 11.643942 4.121453 5.157688 4.204355 5.192919 6.202521 5.026979 5.010946 6.223291 2.587593 3.807183 3.093387 2.527851 1.771772 0.000000 12.523759 4.078134 2.859607 5.101764 7.749206 6.397356 5.627447 7.409411 6.725792 4.246673 2.807189 2.186796 9.064220 1.107306 9.972329 9.724959 2.174477 11.296768 11.084971 11.870091 2.789456 13.347141 6.369555 6.978659 4.953681 6.250810 8.366383 7.221716 6.414426 7.314534 4.426067 4.895050 3.116120 2.588227 3.107760 2.545263 0.000000 11.769826 4.090018 2.823264 4.695247 6.939693 6.138479 4.803939 6.906519 5.710042 4.253423 2.804580 2.185536 8.146624 1.107215 9.170745 8.617241 2.173794 10.410675 9.937367 10.823901 2.780266 12.258099 6.383050 6.752710 3.918824 5.514249 7.959803 6.724572 5.321482 6.124452 4.787597 4.919870 2.568862 3.136830 2.557682 3.102550 1.767733 0.000000 2.841321 11.303717 11.557310 5.023988 2.749525 4.042094 5.125894 2.562786 4.082643 6.386115 7.524241 7.584603 2.202879 8.958722 1.091257 3.443241 9.355090 2.153105 3.892327 3.454314 10.775470 4.729106 4.411219 4.400782 6.058916 5.449344 2.073662 2.604707 4.227219 4.633273 6.497200 6.763802 7.737943 8.457840 6.776128 7.626297 9.768132 9.130511 0.000000 5.709748 11.148990 10.733105 5.080023 2.735270 5.040956 3.944693 4.201635 2.761244 6.342946 7.028258 7.476614 2.195927 8.480644 3.440011 1.093685 9.209736 3.871539 2.154888 3.454780 10.340844 4.721267 6.079802 5.041250 4.438935 3.893117 4.595644 4.739320 3.387974 2.000976 7.116866 6.395288 6.588767 8.003150 6.688042 8.107313 9.311218 8.113949 4.372429 0.000000 11.222231 2.636568 3.164515 5.296564 7.155355 6.496803 5.708230 6.903943 6.130563 5.284727 4.249421 2.807980 8.207742 2.196335 8.939169 8.856275 1.108138 10.124998 10.051177 10.693533 2.132854 12.064332 6.526059 7.412456 5.086218 6.703040 7.924998 6.325408 5.350705 6.728548 5.486162 6.273475 4.447127 4.791236 2.594724 3.135287 3.103535 2.554004 8.737527 8.608027 0.000000 12.020486 2.607699 3.186161 5.669957 7.951703 6.753360 6.423848 7.417927 7.093187 5.289210 4.258519 2.817886 9.127497 2.198279 9.769204 9.944052 1.107724 11.042934 11.193616 11.758904 2.134288 13.176680 6.525843 7.629814 5.925504 7.327912 8.344857 6.862833 6.445204 7.832626 5.185719 6.262993 4.788559 4.458224 3.146795 2.598693 2.551973 3.104144 9.412412 9.750323 1.762801 0.000000 4.970937 13.152223 12.927152 7.354229 4.639363 7.070469 6.350957 5.934156 5.041983 8.688462 9.437324 9.780365 3.451000 10.779655 3.899345 2.160759 11.363802 3.385252 1.096675 2.167065 12.473834 2.758503 8.009106 7.048916 6.867967 6.295031 6.003792 6.345253 5.445570 4.387037 9.370279 8.750118 9.030438 10.429449 8.910310 10.349921 11.664543 10.417510 4.988978 2.457957 10.648317 11.876619 0.000000 3.055893 15.381321 15.481856 9.210827 6.324613 8.414602 8.653069 7.055503 7.349832 10.588661 11.639170 11.895057 4.941521 13.110690 4.247077 4.527047 13.570904 2.907523 3.307253 2.177812 14.839404 1.105688 9.063574 8.366477 9.437546 8.614918 6.595324 7.360164 7.684526 7.115827 10.974355 10.686069 11.504651 12.605873 11.014528 12.192706 13.985971 12.982378 4.975289 5.400928 12.830619 13.853235 3.539082 0.000000 4.248137 14.929347 14.942880 9.192827 6.311696 8.660520 8.399216 7.332493 7.021282 10.589190 11.458410 11.695047 4.922959 12.767726 4.656437 4.065503 13.220402 3.474422 2.660210 2.165285 14.377978 1.103337 9.450073 8.662399 9.019313 8.389486 7.127857 7.617023 7.304035 6.558269 11.127757 10.699685 11.170151 12.464417 10.773983 12.138841 13.685233 12.500578 5.597501 4.712694 12.435956 13.632593 2.389458 1.789608 0.000000 3.069191 14.601676 14.883055 9.199026 6.346460 8.572702 8.637627 7.105422 7.187608 10.653857 11.547982 11.592296 4.947819 12.703141 4.253630 4.524555 12.987435 2.918767 3.297519 2.177965 14.186839 1.105871 9.209125 8.744209 9.304521 8.809523 6.833041 7.168516 7.273257 6.957114 11.055676 10.915915 11.400284 12.582781 10.618979 11.910569 13.658379 12.558712 4.970330 5.405700 12.147434 13.288358 3.525227 1.773531 1.789229 0.000000 14.648332 0.995960 2.390310 8.693054 10.674801 9.938051 9.055120 10.440925 9.567562 8.384901 7.078708 5.811770 11.704176 4.515400 12.445799 12.251949 3.274716 13.585905 13.408290 14.093818 1.970820 15.410343 9.882307 10.797162 8.278323 9.956622 11.450869 9.847441 8.795290 10.040092 8.508392 9.253040 7.188585 7.202424 5.994782 5.983614 4.682629 4.687624 12.245489 11.916473 3.546256 3.528116 13.912542 16.234553 15.720563 15.427306 0.000000 0.4896996 0.0651231 0.0630337 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= 248 248 249 252 253 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 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= 13382 LenP2D= 40949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.80D-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= 251 252 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1381.02222489327 -1381.09259467175 -0.070369778482 -1381.39660927898 -0.304014607237 -1381.06628401124 0.330325267744 -1381.47313504277 -0.406851031533 -1381.49636039179 -0.023225349013 -1381.49835783384 -0.001997442058 -1381.49847162711 -0.000113793264 -1381.49847545350 -0.000003826392 -1381.49818250422 0.000292949284 -1381.49818238530 0.000000118916 -1381.49818296239 -0.000000577094 -1381.49818358868 -0.000000626286 -1381.49818362725 -0.000000038574 -1381.49818363099 -0.000000003732 -1381.49818363121 -0.000000000226 -1381.49818363129 -0.000000000074 -1381.49818363132 -0.000000000033 -1381.49818363 18 1.376213448487e+03 -6.877102111065e+03 2.300512172156e+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. -6.99741265e-01 -3.95379607e-01 -6.07620273e-02 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 8 8 7 7 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 0.028025048 -0.013759848 0.032509549 -0.010555746 0.001874093 0.029843771 -0.006895668 0.014972822 -0.068632814 0.005791727 -0.014690779 -0.007627150 -0.010455966 0.009017439 0.010824429 -0.005072680 0.009076498 0.007753992 -0.006973053 0.009351831 0.007332033 0.006356941 -0.008359706 -0.005607744 0.004789002 -0.005737723 -0.008563445 -0.001119352 0.004858344 0.004254633 0.001670727 -0.004468193 0.000876371 0.002027062 0.003506798 -0.002168210 -0.007889955 -0.008904561 -0.005548698 0.002120677 0.001521022 -0.001719514 -0.006334137 -0.002574756 0.000558176 -0.008033656 0.000599311 -0.004151492 0.007730259 -0.006985223 0.001321061 -0.018210313 0.007595480 -0.018495152 0.001542473 0.003060632 -0.001620286 0.003516426 0.004645729 -0.003842762 0.003554984 -0.008420354 0.051390890 0.011583513 0.005159956 0.000422577 0.000031700 0.001975540 -0.002383160 0.001109108 -0.000285954 -0.003846379 0.004724091 -0.001161609 0.002401871 0.002191160 -0.003695165 0.000100910 -0.007844769 0.001448862 -0.004796495 -0.000531671 0.000632390 -0.001386897 0.000262874 -0.001278734 0.001139844 -0.004915297 -0.006055801 0.005619355 0.000952917 0.002752215 -0.001776364 0.004451260 -0.001335351 -0.003052878 -0.001169664 -0.000562942 0.000246894 -0.000748812 -0.000736397 0.000331771 -0.001063355 -0.000953416 -0.001689506 -0.001420720 -0.002466689 0.000744632 -0.000206988 -0.000393932 0.001015389 0.000216686 -0.000630844 0.002065700 0.002861795 0.000762705 0.001418409 0.001246762 0.001902959 -0.001508730 -0.002293025 -0.000425603 -0.002833013 -0.001573119 0.004005003 -0.004237925 0.001644239 0.002573795 -0.001944669 0.003520843 -0.001652542 0.000623279 -0.001877576 0.002578096 -0.004043995 0.002031093 0.001274651 0.003113156 0.001232156 0.000389950 -0.004431415 0.068632814 0.009941773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1381.51481706064 -1381.51490281375 -0.000085753111 -1381.51488450214 0.000018311604 -1381.51488416629 0.000000335857 -1381.51488559275 -0.000001426461 -1381.51488582358 -0.000000230830 -1381.51488598453 -0.000000160949 -1381.51488599318 -0.000000008656 -1381.51488599354 -0.000000000359 -1381.51488599362 -0.000000000082 -1381.51488599363 -0.000000000010 -1381.51488599 11 1.375574327654e+03 -6.840766145447e+03 2.282671851019e+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. (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 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 -100.691564 -18.810846 -18.769268 -14.017818 -13.996584 -10.039730 -9.955367 -9.948371 -9.934345 -9.932999 -9.927250 -9.926801 -9.924663 -9.918870 -9.913173 -9.906114 -9.904617 -9.900895 -9.898760 -9.898096 -9.892619 -9.888241 -9.170611 -6.996070 -6.982856 -6.982452 -1.016919 -0.937096 -0.877620 -0.840072 -0.796037 -0.746868 -0.737897 -0.709047 -0.705936 -0.694125 -0.661840 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2.490956 2.586189 2.673940 2.244643 2.662888 2.264237 2.850404 2.488442 2.484573 2.602023 2.753516 2.741642 2.807267 2.804783 2.603327 2.777038 3.069356 2.921069 2.932718 2.797280 2.955383 2.885306 2.972566 2.940105 3.013834 2.990547 2.897310 2.997184 2.579629 2.751287 2.736630 2.846618 2.656280 2.629429 2.626967 2.697506 2.939141 2.666177 2.653882 2.787372 2.606365 2.827446 2.818048 2.712762 3.066591 2.657667 2.899935 2.919637 2.869583 2.852943 2.716365 2.815914 2.769461 2.899546 3.012859 3.005850 3.098057 4.743626 3.941359 3.973156 5.160928 16.519889 16.578353 16.516903 34.870706 57.409368 57.404791 57.405731 57.412264 57.410782 57.410622 57.405617 57.409026 57.388879 57.399263 57.390996 57.386418 57.382463 57.387092 57.378414 57.398201 57.383916 80.073322 80.070233 105.854751 105.843165 561.952013 1.375574327654D+03 PT8808.100S 2018-04-22T17:35:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N N 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 -0.024077 -0.422623 -0.205824 -0.092964 -0.172683 -0.364646 -0.357328 -0.388033 -0.392456 -0.357451 -0.442631 -0.342050 0.547391 -0.376971 -0.351457 -0.393021 -0.493483 -0.375692 -0.456589 0.553239 0.166537 -0.819495 0.208858 0.196018 0.205959 0.199416 0.198463 0.219258 0.218386 0.199299 0.201909 0.198073 0.204946 0.207077 0.224457 0.186285 0.206275 0.221849 0.238011 0.212976 0.249804 0.252181 0.235934 0.240914 0.223188 0.240731 0.372042 0.00000 -10.03973 -9.95537 -9.94837 -9.93434 -9.93300 -9.92725 -9.92680 -9.92466 -9.91887 -9.91317 -9.90611 -9.90462 -9.90090 -9.89876 -9.89810 -9.89262 -9.88824 -9.17061 -6.99607 -6.98286 -6.98245 -1.01692 -0.93710 -0.87762 -0.84007 -0.79604 -0.74687 -0.73790 -0.70905 -0.70594 -0.69413 -0.66184 -0.65671 -0.62841 -0.60015 -0.59451 -0.57063 -0.54650 -0.53231 -0.52552 -0.51919 -0.49741 -0.47957 -0.44571 -0.44395 -0.43806 -0.43067 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 0.74383 1.22403 0.97458 1.01026 1.08549 0.93031 1.79698 1.80209 1.78857 0.22790 0.22782 0.22863 0.84810 0.90991 0.74032 0.86200 0.97233 0.70977 1.13238 0.85936 0.95501 0.89062 1.11019 1.16087 1.17002 0.33087 0.40052 0.40757 1.13255 0.85916 0.97805 0.85274 1.16505 1.12504 1.08396 0.35739 0.40568 0.27250 1.15942 0.83086 0.83163 0.76277 0.93341 1.02342 1.04957 0.09977 0.18750 0.20540 1.15916 0.83108 0.81220 0.74357 0.93835 1.05876 1.07661 0.08032 0.23992 0.23504 1.17432 0.81414 0.73023 0.63770 0.83991 0.87698 0.91732 0.07159 0.13385 0.16932 1.17431 0.81417 0.73093 0.62778 0.91089 0.88226 0.84534 0.12446 0.11943 0.12692 1.17429 0.81418 0.73005 0.64970 0.92316 0.86900 0.85251 0.12197 0.12913 0.14226 1.17430 0.81415 0.73135 0.64310 0.83507 0.88778 0.91744 0.07494 0.14173 0.16999 1.17436 0.81417 0.73144 0.63082 0.83277 0.85775 0.93058 0.05741 0.12751 0.19640 1.17430 0.81418 0.72253 0.63755 0.87374 0.89562 0.88785 0.12102 0.15307 0.16051 1.17429 0.81425 0.72323 0.61617 0.88101 0.89779 0.87933 0.08675 0.14547 0.12084 1.17441 0.81408 0.76611 0.31351 0.83425 0.82398 0.91051 -0.05609 0.08637 -0.16045 1.17428 0.81426 0.72286 0.62101 0.88722 0.89538 0.87905 0.11139 0.14418 0.11405 1.17427 0.81405 0.74319 0.52996 0.88664 0.85827 0.90407 -0.00693 0.24014 0.18821 1.17431 0.81412 0.74632 0.52588 0.89952 0.84325 0.89200 0.16481 0.19713 0.14166 1.17424 0.81418 0.72684 0.63633 0.86665 0.90600 0.91614 0.12403 0.16707 0.15781 1.17451 0.81376 0.74015 0.76033 0.87271 0.87245 0.77962 0.09691 0.18840 0.00379 1.17441 0.81403 0.75257 0.54792 0.89193 0.82085 0.89377 0.12281 0.23961 0.16137 1.17435 0.81402 0.75303 0.36655 0.88782 0.82800 0.87759 -0.04250 0.04552 -0.21150 1.17473 0.81392 0.81123 0.24795 0.86228 0.75132 0.79377 0.14315 0.15326 0.07595 1.17419 0.81432 0.72289 0.72011 0.87762 0.91728 0.93657 0.16033 0.22388 0.25393 0.51528 0.27290 0.50920 0.30552 0.51677 0.27224 0.50911 0.30047 0.51523 0.26709 0.51056 0.27718 0.51051 0.27317 0.51768 0.27641 0.51566 0.28122 0.51201 0.29698 0.51513 0.27945 0.51262 0.27963 0.51159 0.26890 0.51334 0.30430 0.51231 0.27688 0.51215 0.27446 0.51452 0.22394 0.51742 0.26266 0.50556 0.24119 0.50594 0.24189 0.51623 0.25540 0.50693 0.25144 0.51199 0.27001 0.50685 0.25152 0.47352 0.15116 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 O O N N 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 -0.082927 -0.417407 -0.232132 -0.083743 -0.175019 -0.365376 -0.356489 -0.406238 -0.389840 -0.353218 -0.440363 -0.339129 0.493313 -0.363685 -0.331874 -0.399007 -0.489291 -0.302631 -0.419265 0.507110 0.172451 -0.801133 0.211815 0.185278 0.210996 0.190414 0.217684 0.212264 0.216318 0.205912 0.203124 0.191010 0.205423 0.207747 0.219507 0.182359 0.210815 0.213396 0.261535 0.219917 0.253253 0.252170 0.228365 0.241626 0.218007 0.241634 0.375323 0.00000 -6.70347368e-01 -3.09235045e-01 -3.38592017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7039 -0.7860 -0.8606 2.0644 -161.8891 -132.4348 -142.0259 3.7840 -18.8391 -3.6547 -16.4391 13.0151 3.4240 3.7840 -18.8391 -3.6547 -105.4297 -19.1735 -116.5802 -60.2815 53.2527 6.4800 -33.9298 -11.9200 -28.6645 -33.0963 -18701.6194 -1724.5289 -1333.7240 -540.8198 -1558.4182 -461.8187 -123.9601 -349.0280 -170.1354 -2997.9219 -3508.9516 -506.7844 57.7100 -175.4417 -80.0529 0 -1381.514886 3.353E-9 1.251E-5 -12.2220917,9.6764149,2.5456768,2.8133253,-14.0063886,-2.7171835 C01 [X(C17H25Cl1N2O2)] -0.6703474 -0.309235 -0.338592 @ 0.000025753 -0.000011846 0.000047575 0.000000431 -0.000004050 -0.000034124 0.000016427 0.000002852 0.000013430 -0.000000886 -0.000003918 0.000006610 0.000013655 -0.000017907 -0.000007264 -0.000005069 -0.000000405 -0.000007151 0.000007597 0.000006253 0.000003162 -0.000012519 0.000002249 0.000017139 -0.000027248 0.000016870 -0.000003895 -0.000003990 -0.000005758 -0.000012220 -0.000007813 -0.000001515 -0.000000141 0.000005238 0.000003401 0.000007133 -0.000000617 -0.000009502 -0.000004159 0.000002731 0.000002267 0.000013114 0.000014814 -0.000009792 0.000030655 0.000023436 0.000012143 0.000003941 -0.000012324 -0.000000385 -0.000025927 -0.000047733 0.000020545 -0.000070682 -0.000014041 -0.000011165 -0.000010311 0.000026317 -0.000004514 0.000029182 -0.000018541 0.000013304 0.000001098 -0.000014446 -0.000006565 -0.000001636 -0.000000681 0.000001987 0.000000068 0.000000564 0.000003022 0.000003009 0.000003081 -0.000004982 -0.000004023 0.000001391 0.000000972 -0.000001459 0.000002035 -0.000004170 0.000001387 0.000003433 -0.000000563 -0.000001832 0.000006905 -0.000004694 -0.000003596 0.000004587 0.000000549 0.000000904 -0.000002444 -0.000001745 -0.000001080 -0.000002910 0.000002560 0.000008235 -0.000003165 0.000005390 -0.000000600 0.000001636 0.000003657 -0.000004082 0.000002337 -0.000000403 -0.000009337 -0.000007715 0.000003779 -0.000004283 -0.000003795 0.000003168 -0.000005857 0.000000228 0.000003661 -0.000004937 -0.000001687 0.000001655 -0.000001594 -0.000003981 -0.000003091 0.000004047 0.000003351 0.000004360 0.000006391 0.000005734 0.000005023 0.000001243 0.000003133 -0.000002914 0.000003479 0.000002886 -0.000004713 0.000001588 0.000003233 -0.000002593 0.000005870 0.000004277 -0.000007054 0.000005577 0.000006396 0.000004577 0.000005355 299.6470999999998 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295515 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H25ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-584.inp" -scrdir="/scratch/" chk=000295515-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 000295515 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 16 16 14 14 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 15.9949146 15.9949146 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 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 0 0 2 2 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| 0.000254 0.000062 0.077497 0.025202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858591e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.0051181763 278 640 278 87 87 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 0 299.6470999999998 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.727501 0.000000 14.128694 2.321084 0.000000 7.822842 7.810537 7.361059 0.000000 5.245412 9.791482 9.588738 2.904116 0.000000 6.844059 9.016377 8.735849 1.481664 2.483797 0.000000 7.732243 8.241350 7.593509 1.481738 2.493782 2.416220 0.000000 5.383206 9.504075 9.459363 2.495732 1.476170 1.538628 2.894254 0.000000 6.495303 8.737120 8.376135 2.478440 1.482091 2.874274 1.537104 2.464267 0.000000 9.202306 7.548293 6.832876 1.486359 4.322044 2.457004 2.480284 3.824286 3.827262 0.000000 10.322590 6.312834 5.361065 2.538702 5.322184 3.841398 3.113590 5.015409 4.456593 1.543708 0.000000 10.347444 4.966197 4.444270 3.072726 5.665434 4.347583 3.788231 5.252055 4.770899 2.582240 1.544047 0.000000 4.118741 10.831090 10.738054 4.315056 1.415246 3.783028 3.788832 2.499461 2.506085 5.736785 6.708433 6.981371 0.000000 11.660755 3.788034 2.915034 4.511601 6.967304 5.856615 4.959032 6.699755 5.896504 3.954776 2.567520 1.543487 8.227976 0.000000 2.771790 11.536583 11.667587 5.185052 2.479769 4.367399 4.968860 2.890838 3.751074 6.600897 7.673214 7.819544 1.427813 9.130413 0.000000 4.616665 11.438295 11.211419 5.224351 2.481139 4.926566 4.335757 3.821903 3.006631 6.589363 7.413001 7.760746 1.428685 8.868677 2.436327 0.000000 11.948553 2.408596 2.482525 5.460637 7.662887 6.698955 5.976159 7.329498 6.641563 5.139890 3.938132 2.557701 8.821097 1.540563 9.590523 9.502810 0.000000 1.838546 12.694389 12.875699 6.555902 3.754148 5.754221 6.217098 4.293588 4.908829 7.976100 9.023311 9.158467 2.451979 10.423788 1.404794 2.778806 10.836509 0.000000 4.097373 12.603410 12.470753 6.593055 3.765695 6.189462 5.741803 4.964071 4.385356 7.973485 8.812343 9.111523 2.467224 10.200810 2.802748 1.406421 10.759297 2.385954 0.000000 2.806509 13.249278 13.310255 7.228997 4.329302 6.601094 6.614754 5.218770 5.239819 8.648042 9.598239 9.803121 2.914703 10.974478 2.491204 2.484353 11.433643 1.411852 1.421265 0.000000 13.315518 1.406774 1.250309 6.857618 9.014546 8.153606 7.229616 8.781059 7.893495 6.465470 5.119897 3.919449 10.137347 2.552664 10.957832 10.711307 1.515653 12.164971 11.945814 12.682762 0.000000 3.149926 14.581192 14.698701 8.743216 5.843357 8.092780 8.106204 6.698511 6.719599 10.160896 11.104390 11.289162 4.428931 12.432928 3.886368 3.872802 12.845133 2.576293 2.566716 1.514271 14.064460 0.000000 7.195216 8.935465 8.802805 2.115600 3.425244 1.105885 3.375705 2.162973 3.869465 2.652707 4.030521 4.370334 4.625458 5.913715 4.960461 5.874605 6.652720 6.342538 7.073783 7.335307 8.144022 8.796714 0.000000 7.052607 9.901905 9.428903 2.158671 2.791913 1.120875 2.708112 2.173687 3.301628 2.773910 4.260012 5.072390 3.978532 6.542774 4.614892 4.988745 7.537208 5.921741 6.222844 6.681012 8.951463 8.141948 1.800248 0.000000 8.614590 7.524725 6.713994 2.121048 3.431793 3.378276 1.104168 3.890293 2.158349 2.700409 2.736759 3.351859 4.625806 4.258102 5.857505 4.987613 5.326332 7.054880 6.371892 7.347320 6.453089 8.808472 4.214442 3.721287 0.000000 7.949562 9.172472 8.336674 2.158096 2.799936 2.706791 1.120771 3.312289 2.181231 2.795276 3.589123 4.582008 3.983158 5.719194 5.208602 4.379983 6.875976 6.389066 5.758026 6.694077 8.083487 8.154895 3.717717 2.513865 1.799857 0.000000 4.779956 10.500342 10.500220 3.427294 2.113372 2.152245 3.851063 1.103798 3.403837 4.604089 5.924659 6.223117 2.661926 7.707122 2.605049 4.034141 8.330868 3.922705 4.978385 4.994618 9.803047 6.399794 2.502973 2.419355 4.900661 4.056776 0.000000 5.387679 8.890910 9.096781 2.809703 2.147966 2.176883 3.384996 1.114877 2.828909 4.135874 5.134132 5.035386 2.960084 6.436924 3.115975 4.294640 6.844152 4.475499 5.351734 5.489412 8.304322 6.927920 2.440709 3.091401 4.201369 4.067154 1.798287 0.000000 6.606955 7.955088 7.817964 2.756465 2.137230 3.322209 2.167304 2.793082 1.114156 4.106561 4.499286 4.443799 2.966389 5.474818 4.001118 3.518082 5.994192 5.132139 4.776148 5.523849 7.232966 6.965298 4.129624 4.021446 2.443501 3.093551 3.811695 2.702679 0.000000 6.724915 9.269565 8.776867 3.421871 2.127276 3.853613 2.161137 3.410167 1.100614 4.630849 5.119603 5.520545 2.667867 6.484537 4.058161 2.596021 7.263296 4.993523 3.932908 5.019716 8.398313 6.423816 4.898481 4.083071 2.490412 2.464490 4.217784 3.834573 1.789977 0.000000 9.329076 7.637298 7.120641 2.098364 4.826157 2.574841 3.402954 4.000384 4.576294 1.108079 2.168162 2.823627 6.216706 4.245133 6.883781 7.228905 5.270880 8.283370 8.572987 9.101289 6.649674 10.606975 2.284499 2.967840 3.730541 3.736089 4.635217 4.193464 4.766070 5.489378 0.000000 9.513490 8.462714 7.527046 2.160634 4.597167 2.807669 2.733970 4.241055 4.184586 1.121474 2.185863 3.537247 5.971649 4.750073 6.899151 6.717738 6.065078 8.232543 8.092807 8.827548 7.300567 10.322468 3.125493 2.659331 3.018969 2.578145 4.883626 4.790439 4.707572 4.833861 1.790112 0.000000 10.456621 6.498149 5.306007 2.855242 5.294055 4.263001 2.863457 5.296111 4.214409 2.192824 1.108822 2.181744 6.617559 2.789394 7.731142 7.119073 4.224872 9.018612 8.515422 9.435950 5.234310 10.918851 4.695816 4.578005 2.172784 3.252909 6.257254 5.499490 4.320663 4.662102 3.094522 2.524443 0.000000 11.275705 6.505275 5.347939 3.462691 6.298268 4.603114 4.082706 5.913775 5.498059 2.156501 1.109057 2.182675 7.699710 2.804697 8.645395 8.409534 4.236726 10.007419 9.813659 10.600746 5.256552 12.109867 4.650972 4.880003 3.720834 4.371921 6.741928 6.075317 5.599047 6.130358 2.473144 2.454432 1.768587 0.000000 9.472418 5.105335 4.874989 2.713294 4.916616 3.980496 3.299039 4.597607 3.987660 2.805343 2.171625 1.107361 6.152828 2.192292 6.972882 6.921010 2.800449 8.274657 8.233296 8.899949 4.216202 10.365286 4.130182 4.837135 2.907750 4.270305 5.628393 4.266811 3.491541 4.758334 3.160057 3.834881 2.542598 3.090493 0.000000 10.407021 5.089505 4.886548 3.377918 6.016063 4.380488 4.420226 5.335544 5.350538 2.801376 2.175105 1.110467 7.335517 2.184635 8.009892 8.269123 2.795174 9.376976 9.597060 10.157520 4.214386 11.643942 4.121453 5.157688 4.204354 5.192919 6.202521 5.026980 5.010946 6.223291 2.587594 3.807183 3.093386 2.527851 1.771772 0.000000 12.523760 4.078134 2.859606 5.101764 7.749206 6.397356 5.627447 7.409411 6.725793 4.246673 2.807189 2.186796 9.064221 1.107306 9.972329 9.724959 2.174476 11.296769 11.084971 11.870091 2.789455 13.347141 6.369556 6.978659 4.953681 6.250811 8.366384 7.221717 6.414427 7.314534 4.426067 4.895051 3.116121 2.588227 3.107759 2.545263 0.000000 11.769827 4.090018 2.823263 4.695247 6.939694 6.138479 4.803939 6.906519 5.710043 4.253423 2.804580 2.185536 8.146625 1.107215 9.170744 8.617241 2.173794 10.410675 9.937367 10.823901 2.780265 12.258099 6.383050 6.752710 3.918824 5.514250 7.959803 6.724572 5.321482 6.124452 4.787597 4.919871 2.568863 3.136829 2.557682 3.102550 1.767732 0.000000 2.841321 11.303716 11.557309 5.023988 2.749525 4.042094 5.125894 2.562785 4.082643 6.386115 7.524240 7.584603 2.202879 8.958721 1.091257 3.443241 9.355089 2.153105 3.892327 3.454314 10.775470 4.729105 4.411219 4.400782 6.058916 5.449343 2.073662 2.604706 4.227218 4.633273 6.497200 6.763801 7.737943 8.457839 6.776128 7.626297 9.768132 9.130511 0.000000 5.709749 11.148990 10.733104 5.080023 2.735270 5.040957 3.944694 4.201635 2.761243 6.342945 7.028258 7.476615 2.195927 8.480644 3.440011 1.093685 9.209735 3.871539 2.154888 3.454780 10.340844 4.721267 6.079803 5.041250 4.438934 3.893117 4.595644 4.739320 3.387974 2.000976 7.116867 6.395288 6.588767 8.003150 6.688042 8.107312 9.311218 8.113949 4.372428 0.000000 11.222231 2.636567 3.164515 5.296564 7.155356 6.496803 5.708230 6.903943 6.130564 5.284727 4.249422 2.807980 8.207743 2.196335 8.939169 8.856275 1.108138 10.124998 10.051177 10.693533 2.132854 12.064332 6.526060 7.412456 5.086219 6.703041 7.924998 6.325409 5.350706 6.728549 5.486162 6.273476 4.447128 4.791236 2.594724 3.135287 3.103535 2.554004 8.737527 8.608027 0.000000 12.020487 2.607699 3.186161 5.669957 7.951703 6.753360 6.423848 7.417927 7.093188 5.289211 4.258519 2.817886 9.127497 2.198279 9.769204 9.944052 1.107724 11.042935 11.193616 11.758904 2.134288 13.176680 6.525844 7.629814 5.925505 7.327913 8.344857 6.862834 6.445205 7.832626 5.185719 6.262993 4.788559 4.458224 3.146796 2.598694 2.551973 3.104143 9.412413 9.750324 1.762801 0.000000 4.970937 13.152223 12.927151 7.354229 4.639362 7.070469 6.350957 5.934155 5.041982 8.688461 9.437324 9.780365 3.451000 10.779654 3.899344 2.160759 11.363802 3.385251 1.096676 2.167065 12.473833 2.758503 8.009106 7.048916 6.867966 6.295031 6.003792 6.345253 5.445569 4.387037 9.370279 8.750118 9.030438 10.429448 8.910310 10.349920 11.664543 10.417510 4.988977 2.457957 10.648317 11.876619 0.000000 3.055893 15.381321 15.481855 9.210827 6.324613 8.414602 8.653070 7.055502 7.349832 10.588660 11.639170 11.895057 4.941521 13.110690 4.247077 4.527047 13.570903 2.907523 3.307253 2.177813 14.839404 1.105688 9.063574 8.366477 9.437546 8.614917 6.595323 7.360163 7.684525 7.115828 10.974355 10.686068 11.504650 12.605872 11.014528 12.192706 13.985971 12.982378 4.975289 5.400928 12.830619 13.853235 3.539082 0.000000 4.248137 14.929346 14.942880 9.192827 6.311696 8.660520 8.399216 7.332492 7.021281 10.589189 11.458410 11.695047 4.922959 12.767725 4.656437 4.065503 13.220402 3.474422 2.660210 2.165285 14.377978 1.103337 9.450072 8.662398 9.019312 8.389486 7.127856 7.617023 7.304034 6.558269 11.127757 10.699685 11.170150 12.464417 10.773982 12.138841 13.685233 12.500578 5.597501 4.712694 12.435956 13.632593 2.389458 1.789608 0.000000 3.069191 14.601675 14.883055 9.199025 6.346459 8.572702 8.637627 7.105422 7.187607 10.653856 11.547982 11.592296 4.947819 12.703140 4.253630 4.524555 12.987434 2.918767 3.297518 2.177965 14.186839 1.105871 9.209124 8.744208 9.304520 8.809522 6.833040 7.168515 7.273256 6.957114 11.055675 10.915914 11.400283 12.582780 10.618978 11.910569 13.658378 12.558712 4.970329 5.405700 12.147433 13.288358 3.525227 1.773532 1.789229 0.000000 14.648332 0.995959 2.390310 8.693053 10.674801 9.938051 9.055119 10.440924 9.567562 8.384901 7.078707 5.811769 11.704175 4.515400 12.445798 12.251948 3.274715 13.585905 13.408290 14.093817 1.970819 15.410342 9.882307 10.797161 8.278322 9.956622 11.450868 9.847441 8.795290 10.040092 8.508391 9.253039 7.188584 7.202423 5.994781 5.983613 4.682627 4.687623 12.245488 11.916472 3.546255 3.528114 13.912541 16.234553 15.720562 15.427305 0.000000 C17H25ClN2O2 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 0 299.6470999999998 AuxInfo=1/0/N:22,12,14,11,17,19,16,10,6,7,8,9,15,20,13,18,21,1,4,5,2,3/E:(9,10)(11,12)/CRV:6.3,7.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNCCCCCCCC3CC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s10;s11;s5;s12;s13;s13;s14;s1s15;s16;s18s19;s2s3s17;s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s17;s19;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896996 0.0651231 0.0630337 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= 13382 LenP2D= 40949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.80D-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= 251 251 252 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1381.05232744004 -1381.07817035399 -0.025842913949 -1381.37129194001 -0.293121586019 -1380.14878727574 1.222504664269 -1381.37944785298 -1.230660577244 -1381.51323662630 -0.133788773318 -1381.51429432345 -0.001057697151 -1381.51476368448 -0.000469361032 -1381.51486208850 -0.000098404014 -1381.51486863662 -0.000006548118 -1381.51486188948 0.000006747136 -1381.51486196960 -0.000000080116 -1381.51486226934 -0.000000299744 -1381.51486260670 -0.000000337363 -1381.51486265861 -0.000000051906 -1381.51486266080 -0.000000002190 -1381.51486266119 -0.000000000386 -1381.51486266122 -0.000000000029 -1381.51486266 18 1.375574491142e+03 -6.840766884614e+03 2.282672412635e+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=762874950. 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= 1.66D-14 1.00D-09 XBig12= 3.99D+02 1.28D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.26D+02 2.28D+00. 141 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.91D-01 6.48D-02. 141 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.81D-04 9.27D-04. 74 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.53D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.43D-12 1.04D-07. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.79D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 648 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.106 -31.566 166.916 -8.757 -2.044 198.224 428.871 -65.622 269.675 -29.786 4.381 393.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4409.600S 2018-04-22T17:53:54.000+02:00 -100.69157 -18.81085 -18.76927 -14.01781 -13.99656 -10.03973 -9.95537 -9.94837 -9.93434 -9.93300 -9.92725 -9.92680 -9.92465 -9.91886 -9.91317 -9.90611 -9.90462 -9.90089 -9.89874 -9.89808 -9.89260 -9.88824 -9.17061 -6.99607 -6.98286 -6.98245 -1.01692 -0.93710 -0.87762 -0.84006 -0.79604 -0.74687 -0.73788 -0.70904 -0.70593 -0.69412 -0.66184 -0.65671 -0.62841 -0.60014 -0.59451 -0.57063 -0.54650 -0.53231 -0.52552 -0.51918 -0.49741 -0.47958 -0.44571 -0.44395 -0.43806 -0.43067 -0.42752 -0.41900 -0.41199 -0.40992 -0.40380 -0.39644 -0.39389 -0.38458 -0.37888 -0.37159 -0.36753 -0.36161 -0.35240 -0.34877 -0.34108 -0.33918 -0.33037 -0.32387 -0.32316 -0.31898 -0.31582 -0.31137 -0.30413 -0.29661 -0.29149 -0.28829 -0.28411 -0.28310 -0.27674 -0.25878 -0.24056 -0.23495 -0.21378 -0.17465 -0.16538 -0.05244 -0.03720 -0.02277 -0.00729 0.03709 0.06806 0.07184 0.07761 0.08293 0.08819 0.09395 0.09905 0.10613 0.10928 0.11503 0.11767 0.12201 0.12758 0.13247 0.13627 0.13821 0.14034 0.14895 0.15287 0.15676 0.16024 0.16662 0.16801 0.17014 0.17342 0.17411 0.18000 0.18534 0.18574 0.19044 0.19386 0.19582 0.20365 0.21184 0.21356 0.21685 0.22581 0.23153 0.23740 0.24254 0.24563 0.24993 0.25366 0.25515 0.26719 0.27370 0.27824 0.28808 0.29500 0.29812 0.30493 0.31282 0.32261 0.32415 0.32898 0.33447 0.34191 0.34455 0.35190 0.35801 0.36037 0.36304 0.37315 0.37459 0.37858 0.38198 0.38731 0.39473 0.40135 0.40758 0.41263 0.41491 0.42644 0.43305 0.44145 0.44436 0.45089 0.45854 0.46454 0.47020 0.47906 0.49479 0.49704 0.50230 0.50332 0.50853 0.52090 0.52615 0.54479 0.56262 0.58461 0.60179 0.61001 0.61921 0.63170 0.64013 0.64388 0.65012 0.68201 0.69553 0.70883 0.71631 0.72323 0.73577 0.76463 0.76963 0.80048 0.80448 0.82381 0.83745 0.83821 0.85339 0.86403 0.86771 0.89491 0.90217 0.90892 0.92371 0.92820 0.94009 0.95622 0.96368 0.97279 0.98785 0.99504 1.00901 1.01353 1.01961 1.02828 1.03825 1.04307 1.06118 1.06881 1.07736 1.09482 1.10290 1.10449 1.10873 1.13503 1.13697 1.15650 1.16496 1.17634 1.19672 1.22262 1.23837 1.24354 1.26141 1.28540 1.29544 1.30822 1.34750 1.37858 1.44814 1.49172 1.51585 1.56291 1.57106 1.57650 1.67729 5.88933 5.92693 5.94187 8.84561 22.29819 22.38621 22.49735 22.53176 22.54943 22.56814 22.58024 22.59247 22.61493 22.62549 22.64068 22.66776 22.67035 22.67572 22.68514 22.71440 22.79474 31.53615 31.56685 41.45109 41.52028 217.74981 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 O O N N 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 -0.082915 -0.417412 -0.232141 -0.083890 -0.175470 -0.365350 -0.356708 -0.405769 -0.389272 -0.353022 -0.440370 -0.339021 0.493327 -0.363490 -0.331950 -0.399038 -0.489283 -0.302751 -0.419306 0.507277 0.172420 -0.801174 0.211789 0.185291 0.211062 0.190429 0.217665 0.212177 0.216201 0.205822 0.203070 0.190958 0.205409 0.207720 0.219464 0.182311 0.210753 0.213337 0.261566 0.219900 0.253227 0.252144 0.228375 0.241643 0.218019 0.241640 0.375334 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 O O N N C C C C C C C C C C C C C C C C C -0.082915 -0.042078 -0.232141 -0.083890 -0.175470 0.031730 0.044783 0.024073 0.032752 0.041005 -0.027241 0.062753 0.493327 0.060600 -0.070384 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