Gaussian 09 GINC-KIMIK2065 CBGUSER 000278129 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.2141999999999 0 1 AuxInfo=1/0/N:16,9,7,8,14,15,5,12,6,13,3,10,4,11,2,1/CRV:5.3,6.3,8.3,10.3,12.3,14.3/rA:36SOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s7s8;s3;s1s10;s10;s11;s12;s13s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4315.inp" -scrdir="/scratch/" chk=000278129.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278129 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 32 16 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 31.9720718 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 4 29 4 5 10 17 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 30 15 31 15 32 33 34 35 36 1.7664 1.8119 1.4406 0.979 1.5496 1.5434 1.5156 1.1222 1.5376 1.1136 1.5334 1.1094 1.1063 1.5306 1.1102 1.1054 1.5349 1.1082 1.1084 1.5355 1.1081 1.1085 1.108 1.1082 1.4012 1.4086 1.3988 1.395 1.0892 1.3959 1.0911 1.3997 1.0894 1.0876 1.0949 1.0958 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 4 5 5 10 2 2 2 3 3 6 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 5 10 17 10 17 17 3 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 10 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 101.6887 110.8827 112.6785 109.3711 107.6737 110.1961 107.1306 109.7095 109.3706 107.3996 101.8661 114.4582 111.4535 111.4368 112.853 108.4515 110.4877 109.0226 110.0885 105.659 112.6143 107.6345 110.6698 109.7937 110.5082 105.3202 114.0683 109.8116 109.1565 109.5862 108.6603 105.1706 113.9552 109.7741 109.2087 109.5983 108.7161 105.2151 114.9363 109.4172 108.5183 108.6042 109.3556 105.6015 122.5073 119.6322 117.8605 121.4563 117.0386 121.5031 120.9652 119.6521 119.3821 119.8405 120.3533 119.8062 120.29 119.8559 119.8541 119.5166 120.2465 120.2363 111.445 108.2353 111.4391 108.5356 108.1161 109.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 11 11 11 29 29 29 5 5 5 10 10 10 17 17 17 4 4 4 10 10 10 17 17 17 4 4 5 5 17 17 2 2 2 3 3 3 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 12 12 3 3 11 11 1 1 10 10 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 34 35 36 3 6 18 2 6 18 2 6 18 2 6 18 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 -104.9933 75.5183 -72.793 167.9313 48.0811 -55.2039 69.5528 -173.2401 174.7998 54.2597 -73.3396 -62.2758 177.1842 49.5849 56.8826 -63.6574 168.7433 -73.2157 165.8876 50.5203 164.3222 43.4254 -71.9418 45.0205 -75.8762 168.7565 102.402 -77.6453 -133.2095 46.7433 -15.4891 164.4636 163.5688 42.4147 -72.1828 -74.8045 164.0414 49.444 52.8034 -68.3507 177.0518 91.8314 -31.6146 -146.4245 -147.5977 88.9563 -25.8536 -32.1247 -155.5707 89.6194 90.5573 -32.7936 -147.6653 -149.5288 87.1203 -27.7514 -33.7802 -157.1311 87.9972 -41.1781 81.2975 -163.9435 82.3898 -155.1347 -40.3756 -163.1955 -40.7199 74.0392 -38.5678 -161.4798 83.7473 84.8785 -38.0335 -152.8064 -160.617 76.471 -38.3018 -1.3375 178.1281 178.709 -1.8254 -178.686 1.5884 1.269 -178.4567 -179.4432 0.5601 1.0686 -178.9281 0.0364 -179.9627 179.7628 -0.2363 0.2901 -179.9696 -179.7132 0.0271 -0.8318 179.4278 179.1673 -0.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9165 LenP2D= 29889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.92D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00315 0.00398 0.00467 0.00615 0.00682 0.01149 0.01344 0.01749 0.01871 0.01949 0.02054 0.02080 0.02115 0.02124 0.02130 0.02135 0.02768 0.03265 0.03324 0.03602 0.04024 0.04159 0.04504 0.04596 0.04692 0.04748 0.04802 0.05319 0.05547 0.06054 0.06423 0.07271 0.07432 0.08405 0.08560 0.08698 0.08720 0.08737 0.08762 0.09613 0.09953 0.10670 0.11770 0.12469 0.12550 0.13602 0.15462 0.15994 0.16000 0.16004 0.16020 0.16257 0.16452 0.16611 0.17782 0.19009 0.20772 0.21078 0.21798 0.22009 0.22425 0.24694 0.24833 0.25849 0.26703 0.27342 0.27526 0.28047 0.28596 0.28844 0.29039 0.29717 0.31498 0.32194 0.32562 0.32669 0.32734 0.32762 0.32780 0.32795 0.32798 0.32808 0.32889 0.33097 0.33463 0.33581 0.34160 0.34303 0.34671 0.34908 0.35034 0.35176 0.37696 0.40674 0.41671 0.44123 0.45644 0.45788 0.48694 0.51251 0.57246 RFO step: Lambda=-9.14083385D-08. 1 2 0.00066130 0.00000037 0.00000031 0.00000007 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 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 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 3.52039 3.58778 2.79967 1.88394 2.95007 2.94833 2.90097 2.09821 2.92442 2.09426 2.92959 2.09183 2.09463 2.92765 2.09041 2.09604 2.93247 2.09463 2.09321 2.93291 2.09673 2.09231 2.09505 2.09466 2.69156 2.68718 2.67416 2.66491 2.07030 2.66618 2.07034 2.66976 2.07055 2.07010 2.07802 2.08158 2.07999 1.72445 1.87559 1.99572 1.92470 1.85315 1.94818 1.85357 1.88108 1.91146 1.89765 1.82004 2.02440 1.90477 1.89444 1.99131 1.86706 1.93408 1.90364 1.91074 1.85108 1.99168 1.83837 1.91982 1.91620 1.93455 1.85605 2.00980 1.89371 1.90556 1.91518 1.88765 1.84489 2.00658 1.88935 1.91059 1.91569 1.89207 1.84259 2.00753 1.90744 1.88818 1.89368 1.90816 1.85272 2.15115 2.08848 2.04355 2.11959 2.04986 2.11372 2.13116 2.07525 2.07677 2.10422 2.08553 2.09343 2.09138 2.09352 2.09824 2.08151 2.09498 2.10668 1.92021 1.85365 1.90132 1.91832 1.93519 1.93339 -2.03706 1.09876 -1.17424 3.03365 0.95049 -0.65092 1.57731 -2.68748 3.03198 0.87669 -1.26888 -1.03895 3.08894 0.94337 0.99425 -1.16104 2.97657 -1.21099 2.96539 0.95512 2.87214 0.76533 -1.24494 0.82650 -1.28031 2.99260 1.66395 -1.47884 -2.38071 0.75969 -0.35176 2.78864 2.87785 0.77494 -1.21861 -1.24286 2.93742 0.94386 0.90811 -1.19479 3.09484 1.56431 -0.58938 -2.59208 -2.63258 1.49692 -0.50578 -0.61427 -2.76796 1.51253 1.54316 -0.60554 -2.60583 -2.68116 1.45333 -0.54696 -0.63576 -2.78446 1.49844 -0.71543 1.41912 -2.85408 1.42683 -2.72181 -0.71183 -2.85186 -0.71731 1.29268 -0.66030 -2.80223 1.46759 1.47427 -0.66766 -2.68102 -2.80445 1.33680 -0.67655 -0.04825 3.09931 3.09450 -0.04111 -3.12698 0.01296 0.01349 -3.12975 -3.09471 0.05043 0.04114 -3.09690 0.01467 -3.13750 -3.12527 0.00574 -0.01174 3.13653 3.12628 -0.00864 -0.01565 3.11921 3.13655 -0.01177 0.00005 -0.00007 -0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00012 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00004 -0.00017 0.00005 0.00009 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00002 -0.00004 -0.00006 0.00002 0.00002 0.00001 0.00003 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-0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00002 0.00016 -0.00055 -0.00019 0.00002 0.00004 -0.00003 -0.00011 0.00005 0.00014 0.00004 0.00000 -0.00002 0.00001 -0.00006 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00006 0.00009 -0.00017 -0.00017 0.00018 -0.00009 0.00015 0.00015 0.00011 0.00002 -0.00001 0.00001 -0.00002 -0.00011 -0.00005 0.00007 -0.00009 0.00000 0.00002 0.00006 0.00013 -0.00011 -0.00003 -0.00008 0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00001 -0.00005 0.00010 0.00008 -0.00003 -0.00002 -0.00001 -0.00009 0.00007 -0.00006 0.00004 -0.00006 -0.00006 0.00004 0.00011 0.00005 -0.00003 -0.00001 -0.00011 0.00012 -0.00001 0.00005 -0.00013 0.00008 0.00003 -0.00014 0.00011 -0.00006 0.00003 0.00003 0.00001 -0.00005 0.00004 0.00027 0.00005 0.00020 -0.00017 -0.00022 -0.00010 0.00029 0.00029 0.00032 0.00036 0.00035 -0.00149 -0.00139 -0.00150 0.00018 0.00006 0.00021 -0.00023 -0.00035 -0.00019 -0.00003 -0.00015 0.00001 -0.00022 -0.00023 -0.00030 0.00023 0.00021 0.00015 0.00001 -0.00001 -0.00007 -0.00013 -0.00013 -0.00056 -0.00057 -0.00034 -0.00035 -0.00013 -0.00003 -0.00004 0.00004 0.00014 0.00013 -0.00007 0.00002 0.00002 0.00036 0.00042 0.00030 0.00042 0.00048 0.00035 0.00050 0.00056 0.00044 -0.00023 -0.00025 -0.00031 -0.00034 -0.00035 -0.00041 -0.00030 -0.00031 -0.00037 -0.00026 -0.00035 -0.00022 -0.00033 -0.00041 -0.00029 -0.00024 -0.00033 -0.00021 0.00029 0.00032 0.00020 0.00030 0.00033 0.00021 0.00033 0.00036 0.00024 0.00025 0.00025 0.00025 0.00025 -0.00017 -0.00013 -0.00017 -0.00013 -0.00016 -0.00003 -0.00016 -0.00003 0.00000 0.00007 -0.00004 0.00004 -0.00002 0.00003 -0.00015 -0.00010 0.00010 0.00005 0.00002 -0.00003 0.00009 -0.00043 -0.00013 0.00001 0.00005 -0.00004 -0.00012 0.00003 0.00009 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00009 0.00012 -0.00016 -0.00016 0.00022 -0.00026 0.00020 0.00024 0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00000 0.00006 -0.00009 -0.00001 0.00004 0.00001 0.00013 -0.00006 -0.00004 -0.00006 -0.00002 0.00004 -0.00006 0.00001 0.00003 0.00000 -0.00003 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00008 0.00004 -0.00003 -0.00002 0.00004 0.00006 0.00012 -0.00012 0.00000 -0.00006 0.00007 -0.00001 0.00003 -0.00011 0.00008 0.00001 -0.00006 0.00005 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00024 0.00009 0.00014 -0.00016 -0.00017 -0.00013 0.00056 0.00060 0.00039 0.00040 0.00043 -0.00167 -0.00161 -0.00171 0.00003 -0.00005 0.00010 -0.00059 -0.00067 -0.00052 -0.00026 -0.00035 -0.00020 -0.00015 -0.00018 -0.00018 0.00042 0.00040 0.00040 0.00016 0.00013 0.00013 0.00016 0.00013 -0.00039 -0.00042 -0.00016 -0.00018 -0.00012 -0.00008 -0.00007 0.00002 0.00007 0.00007 -0.00009 -0.00004 -0.00004 0.00037 0.00040 0.00031 0.00043 0.00046 0.00037 0.00046 0.00049 0.00040 -0.00009 -0.00010 -0.00015 -0.00013 -0.00014 -0.00019 -0.00013 -0.00014 -0.00019 -0.00022 -0.00028 -0.00020 -0.00024 -0.00030 -0.00023 -0.00019 -0.00025 -0.00017 0.00022 0.00025 0.00017 0.00023 0.00026 0.00017 0.00025 0.00028 0.00020 0.00027 0.00023 0.00029 0.00025 -0.00014 -0.00010 -0.00016 -0.00012 -0.00020 -0.00006 -0.00017 -0.00002 -0.00003 0.00005 -0.00007 0.00001 -0.00003 0.00007 -0.00017 -0.00007 0.00013 0.00003 0.00005 -0.00005 3.52048 3.58735 2.79954 1.88395 2.95012 2.94829 2.90085 2.09824 2.92451 2.09429 2.92959 2.09182 2.09464 2.92762 2.09041 2.09604 2.93243 2.09463 2.09321 2.93291 2.09674 2.09232 2.09503 2.09465 2.69153 2.68714 2.67417 2.66490 2.07032 2.66614 2.07034 2.66977 2.07054 2.07009 2.07804 2.08156 2.08001 1.72455 1.87571 1.99556 1.92454 1.85337 1.94792 1.85377 1.88132 1.91157 1.89765 1.82005 2.02438 1.90475 1.89435 1.99131 1.86711 1.93399 1.90363 1.91078 1.85109 1.99181 1.83831 1.91979 1.91614 1.93453 1.85609 2.00974 1.89372 1.90558 1.91518 1.88763 1.84495 2.00660 1.88934 1.91059 1.91569 1.89202 1.84264 2.00745 1.90748 1.88816 1.89366 1.90820 1.85278 2.15127 2.08836 2.04356 2.11953 2.04993 2.11371 2.13119 2.07514 2.07685 2.10423 2.08547 2.09347 2.09134 2.09354 2.09825 2.08151 2.09495 2.10670 1.92045 1.85374 1.90147 1.91816 1.93503 1.93326 -2.03650 1.09937 -1.17385 3.03404 0.95091 -0.65259 1.57570 -2.68918 3.03202 0.87664 -1.26878 -1.03954 3.08827 0.94285 0.99399 -1.16139 2.97638 -1.21114 2.96521 0.95494 2.87257 0.76573 -1.24454 0.82666 -1.28018 2.99274 1.66410 -1.47870 -2.38111 0.75927 -0.35192 2.78846 2.87773 0.77487 -1.21868 -1.24284 2.93748 0.94393 0.90803 -1.19484 3.09480 1.56468 -0.58898 -2.59177 -2.63215 1.49738 -0.50541 -0.61381 -2.76747 1.51293 1.54307 -0.60564 -2.60598 -2.68129 1.45319 -0.54715 -0.63589 -2.78460 1.49825 -0.71565 1.41884 -2.85429 1.42658 -2.72211 -0.71205 -2.85204 -0.71756 1.29250 -0.66008 -2.80198 1.46776 1.47450 -0.66741 -2.68085 -2.80419 1.33708 -0.67635 -0.04798 3.09955 3.09480 -0.04086 -3.12712 0.01286 0.01333 -3.12987 -3.09492 0.05037 0.04097 -3.09693 0.01464 -3.13746 -3.12534 0.00575 -0.01177 3.13660 3.12611 -0.00871 -0.01553 3.11924 3.13660 -0.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.003217 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528716e-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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 4 29 4 5 10 17 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 30 15 31 15 32 33 34 35 36 1.8629 1.8986 1.4815 0.9969 1.5611 1.5602 1.5351 1.1103 1.5475 1.1082 1.5503 1.1069 1.1084 1.5492 1.1062 1.1092 1.5518 1.1084 1.1077 1.552 1.1095 1.1072 1.1087 1.1084 1.4243 1.422 1.4151 1.4102 1.0956 1.4109 1.0956 1.4128 1.0957 1.0954 1.0996 1.1015 1.1007 -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 = -0.0001|-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 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 11 4 4 4 4 5 5 10 2 2 2 3 3 6 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 3 3 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 29 5 10 17 10 17 17 3 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 12 10 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 98.8039 107.4633 114.3462 110.2773 106.1776 111.6227 106.2019 107.778 109.5187 108.7275 104.2805 115.9895 109.135 108.5437 114.0938 106.9744 110.8149 109.0704 109.4772 106.059 114.1148 105.3309 109.9979 109.7901 110.8414 106.3438 115.153 108.5016 109.1804 109.7316 108.1546 105.7045 114.9687 108.2517 109.4688 109.7608 108.4078 105.5728 115.0232 109.2882 108.1849 108.4999 109.3293 106.1531 123.2519 119.6611 117.087 121.4437 117.448 121.1074 122.1065 118.9031 118.9903 120.5628 119.4923 119.9445 119.8272 119.9497 120.2203 119.2616 120.0335 120.7039 110.0201 106.2064 108.9379 109.9115 110.8784 110.7749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 11 11 11 29 29 29 5 5 5 10 10 10 17 17 17 4 4 4 10 10 10 17 17 17 4 4 5 5 17 17 2 2 2 3 3 3 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 12 12 3 3 11 11 1 1 10 10 10 10 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 6 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 34 35 36 3 6 18 2 6 18 2 6 18 2 6 18 7 19 20 7 19 20 7 19 20 11 12 11 12 11 12 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 -116.7151 62.9545 -67.2789 173.8152 54.4589 -37.2953 90.3732 -153.9811 173.7199 50.2307 -72.7014 -59.5275 176.9833 54.0512 56.9664 -66.5228 170.5451 -69.3844 169.9041 54.7241 164.5617 43.8502 -71.3299 47.3551 -73.3564 171.4635 95.3372 -84.7311 -136.4048 43.5268 -20.1546 159.7771 164.8886 44.4009 -69.8213 -71.2108 168.3015 54.0794 52.031 -68.4567 177.3211 89.6284 -33.7687 -148.5152 -150.8355 85.7674 -28.9791 -35.1951 -158.5922 86.6613 88.4164 -34.695 -149.303 -153.6191 83.2695 -31.3385 -36.4263 -159.5378 85.8542 -40.9911 81.3094 -163.5269 81.7513 -155.9482 -40.7846 -163.3993 -41.0988 74.0649 -37.8324 -160.5562 84.0869 84.4695 -38.2543 -153.6112 -160.683 76.5932 -38.7637 -2.7648 177.5776 177.3019 -2.3557 -179.1629 0.7428 0.7729 -179.3215 -177.314 2.8896 2.3569 -177.4395 0.8407 -179.7657 -179.0649 0.3287 -0.6729 179.7098 179.1226 -0.4947 -0.8969 178.7178 179.7111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.599898 7.191839 8.385375 7.978013 8.762691 9.296227 9.049148 3.808996 6.221151 2.524973 6.157323 4.661248 0.000000 2.446486 3.868568 5.134547 5.113778 6.633236 6.016463 7.290605 7.483105 8.044077 4.836025 3.819108 6.003256 4.331708 6.339637 5.618581 1.101522 4.630783 5.744086 6.863058 7.315552 6.081294 5.784279 6.677284 8.138773 7.757873 8.186482 8.997214 8.422439 3.170827 6.868994 4.037850 7.376302 6.246331 1.802111 0.000000 2.484450 2.667628 4.191186 3.945659 5.743563 5.091877 6.628164 6.480239 7.239942 3.717537 2.949756 4.679153 3.470956 5.015311 4.502831 1.100684 4.075392 4.313702 6.090965 6.204136 5.105251 5.189333 6.259677 7.555796 6.541640 7.212906 8.088615 7.798294 2.368461 5.487749 3.540655 5.982551 5.206679 1.812021 1.812443 0.000000 0.7182696 0.3228579 0.2667843 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9119 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1017.47558756519 -1017.57008255248 -0.094494987288 -1017.81712573282 -0.247043180341 -1017.81755276341 -0.000427030585 -1017.82483275787 -0.007279994467 -1017.82524992858 -0.000417170710 -1017.82529243416 -0.000042505572 -1017.82529726715 -0.000004832998 -1017.82574410657 -0.000446839419 -1017.82574501861 -0.000000912040 -1017.82574476911 0.000000249507 -1017.82574515900 -0.000000389897 -1017.82574516788 -0.000000008877 -1017.82574516846 -0.000000000582 -1017.82574516853 -0.000000000074 -1017.82574516854 -0.000000000007 -1017.82574516852 0.000000000018 -1017.82574517 17 1.014258979436e+03 -4.925319746457e+03 1.624377390477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70652305e-01 -1.97430918e-01 1.99950410e-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 16 8 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 0.011742912 0.025846801 -0.036970310 -0.019163342 0.010751935 0.020874564 0.002171139 -0.003357652 -0.001032789 0.006258135 0.002751724 -0.002456617 -0.002245255 -0.003499537 -0.007016810 0.003730528 -0.001845517 0.008258196 0.003691403 -0.000529100 -0.008624842 0.010206586 -0.002295530 0.004684951 0.011706058 -0.002750458 -0.003868050 0.008588620 -0.000194832 -0.000103700 -0.006521019 -0.010072392 0.004413302 0.004144659 -0.002062852 0.001149134 -0.009454653 -0.002986687 0.000549708 -0.001057906 -0.010172009 0.003930796 -0.008892878 -0.004012818 0.001758857 -0.007849581 0.009973171 0.025250665 -0.001273279 -0.006519154 0.006347584 0.005037321 -0.000087495 -0.006516376 -0.000492502 0.001405254 0.001804109 0.000899597 -0.001162654 -0.000195912 -0.003277943 -0.002658405 -0.000588758 -0.001466258 0.001187492 -0.002753453 -0.001841355 -0.000213840 0.000199132 0.001159530 0.000393298 0.000481240 -0.001409278 0.001003072 0.001217493 0.000231451 -0.001220927 -0.000888587 0.000148942 -0.000674713 -0.000213890 0.000320694 0.000470295 -0.000201257 0.002073780 0.006180689 -0.008587909 0.003323579 -0.002614876 0.000482713 -0.001180497 0.002506401 -0.001550612 -0.000486512 -0.004376971 0.001328566 -0.005085049 -0.002099743 0.000398739 -0.005150273 0.000197314 0.000518240 0.000628771 0.004241965 -0.002136350 0.000783876 -0.001501249 0.000058234 0.036970310 0.007148500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.83946915945 -1017.83949173350 -0.000022574049 -1017.83949161816 0.000000115341 -1017.83949195524 -0.000000337083 -1017.83949196975 -0.000000014507 -1017.83949197431 -0.000000004561 -1017.83949197454 -0.000000000231 -1017.83949197460 -0.000000000065 -1017.83949197 8 1.013423088245e+03 -4.881980324105e+03 1.603167131328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.086980 -18.738767 -9.941311 -9.936655 -9.920799 -9.918678 -9.911018 -9.909364 -9.908790 -9.907964 -9.906403 -9.894523 -9.890302 -9.889055 -9.888859 -9.884022 -7.687785 -5.711039 -5.706284 -5.696853 -0.908486 -0.788511 -0.743471 -0.722178 -0.705525 -0.676989 -0.666969 -0.656010 -0.592464 -0.585294 -0.575644 -0.545837 -0.521116 -0.510497 -0.488669 -0.457997 -0.436320 -0.419874 -0.410047 -0.397935 -0.395184 -0.391309 -0.387447 -0.380594 -0.374872 -0.359019 -0.356563 -0.341391 -0.335953 -0.330282 -0.325555 -0.313830 -0.307543 -0.302231 -0.293355 -0.279516 -0.275356 -0.269020 -0.264097 -0.254989 -0.233312 -0.222442 -0.203377 -0.193210 -0.047716 -0.040909 0.009838 0.020327 0.057184 0.081266 0.088838 0.095326 0.102091 0.104828 0.110355 0.118313 0.124135 0.128133 0.130142 0.133590 0.143334 0.149149 0.155191 0.160586 0.163878 0.168237 0.171060 0.174716 0.187711 0.194457 0.205108 0.216219 0.219917 0.226245 0.227835 0.236580 0.239526 0.251926 0.256124 0.260153 0.275053 0.275864 0.279986 0.290120 0.294928 0.301460 0.304486 0.307232 0.315476 0.327755 0.337241 0.348316 0.353302 0.357158 0.361294 0.380513 0.383733 0.389988 0.395856 0.397474 0.410488 0.413533 0.421600 0.431903 0.436394 0.446205 0.455096 0.463602 0.467776 0.475812 0.487018 0.501274 0.508345 0.521376 0.545798 0.559874 0.571981 0.576718 0.601525 0.605571 0.611009 0.619703 0.658782 0.672709 0.680678 0.693673 0.721265 0.760787 0.763758 0.774721 0.824720 0.851490 0.879794 0.888586 0.918544 0.921448 0.924764 0.933346 0.947491 0.963912 0.977906 1.004983 1.015738 1.022258 1.051083 1.058373 1.079751 1.092437 1.098631 1.110971 1.116692 1.125448 1.139356 1.156058 1.160297 1.181163 1.194927 1.210582 1.220496 1.253472 1.289758 1.310182 1.346176 1.384487 1.467419 1.524928 1.561716 1.768480 5.155349 5.194439 5.218957 7.524889 22.325221 22.493557 22.535217 22.549490 22.573606 22.574986 22.613954 22.659250 22.666490 22.676122 22.702019 22.712928 22.722442 22.791703 41.551702 191.783544 121.096112 29.118013 15.960278 15.955001 15.954853 15.956746 15.954597 15.955649 15.955687 15.956863 15.954245 15.957521 15.958166 15.958876 15.958310 15.956871 18.393174 17.453735 17.460891 17.472898 2.482405 1.515339 1.383295 1.778510 1.451404 1.474579 1.627833 1.582437 1.602417 1.587475 1.499365 1.422709 1.627942 1.316187 1.318270 1.118828 1.249887 1.259879 1.187886 1.227672 1.096499 1.136068 1.131772 1.264144 1.124677 1.282182 1.144502 1.211777 1.297492 1.170484 1.263480 1.373831 1.441486 1.299050 1.383655 1.405358 1.567221 1.305053 1.290865 1.740979 1.355332 1.265109 2.198742 1.858979 1.471971 1.445287 1.870318 2.233058 1.510931 1.140989 1.216996 1.619136 1.154745 1.009496 1.330240 1.258792 1.106632 1.192040 1.167762 1.317995 1.151207 1.197048 1.279495 1.174543 1.323616 1.270160 1.358263 1.281051 1.596007 1.469641 1.306799 1.276849 1.324216 1.542687 1.266150 1.238964 1.352989 1.461945 1.448928 1.400766 1.514544 1.595366 1.297489 1.357371 1.438463 1.291676 1.136734 1.440186 1.478148 1.629718 1.827522 1.572698 1.772429 1.621059 1.651464 1.622005 1.957177 1.915695 1.976249 1.656124 1.731374 2.102284 2.195181 1.904920 2.089630 2.124552 2.271904 1.944974 2.254728 2.117626 2.235429 2.330015 1.635751 2.558679 2.004493 2.198484 1.881734 1.737565 1.966559 2.290194 2.050761 3.331926 2.110107 2.437236 2.695347 2.090876 2.124754 2.389303 2.524999 2.220932 2.369673 2.619533 2.954124 3.147739 2.857058 3.061508 2.943611 2.977379 2.902948 2.849785 2.918804 2.956271 3.022410 2.882886 2.817614 2.748338 2.903351 2.779714 2.794993 2.652239 2.766197 2.710536 2.771770 2.781254 2.737336 2.758951 2.778436 2.783325 2.752041 2.988978 2.756065 2.912090 2.779814 2.870563 2.928401 3.212404 3.072748 4.839164 13.884305 13.853178 13.866141 29.793764 57.409434 57.420386 57.402565 57.402234 57.409197 57.404842 57.410572 57.381070 57.394328 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 S 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22734 0.97814 1.00729 1.06876 0.89576 1.80792 1.78958 1.79764 0.20969 0.21245 0.21162 0.81740 0.58415 0.68140 0.85154 0.35763 0.64319 1.13235 0.85946 0.94379 0.91663 1.22316 1.07999 1.13402 0.45217 0.31957 0.38406 1.17431 0.81396 0.71921 0.64649 0.85073 0.89547 0.88000 0.05830 0.19522 0.09964 1.17452 0.81398 0.74500 0.54650 0.83128 0.80542 0.87915 0.02570 0.11423 0.15638 1.17430 0.81416 0.72144 0.65436 0.87660 0.87803 0.90023 0.08132 0.14790 0.15317 1.17430 0.81416 0.72553 0.62938 0.85068 0.88056 0.92912 0.06591 0.15161 0.17351 1.17431 0.81421 0.72272 0.63962 0.85476 0.90848 0.88788 0.06470 0.19128 0.16319 1.17430 0.81427 0.72293 0.63087 0.89750 0.88386 0.87115 0.13386 0.14807 0.12846 1.17433 0.81425 0.72571 0.60976 0.87959 0.91340 0.85266 0.16293 0.20556 0.07214 1.17443 0.81381 0.75617 0.40748 0.90423 0.89670 0.76493 -0.15427 -0.29453 0.13805 1.17445 0.81380 0.73714 0.69927 0.93375 0.81765 0.80533 0.12491 0.08115 0.25044 1.17437 0.81399 0.75183 0.54732 0.93480 0.90572 0.77686 0.11662 0.10827 0.23613 1.17440 0.81403 0.75552 0.51206 0.92336 0.91029 0.77616 0.09402 0.01534 0.21742 1.17441 0.81412 0.75395 0.53543 0.91486 0.92340 0.76835 -0.02036 0.15942 0.23732 1.17441 0.81415 0.75450 0.53935 0.93576 0.89922 0.77146 0.11856 0.01833 0.22553 1.17430 0.81435 0.72373 0.81809 0.92264 0.91745 0.84207 0.23037 0.21865 0.17785 0.51244 0.25956 0.51921 0.26356 0.51369 0.27303 0.51513 0.29865 0.51167 0.26485 0.51336 0.29504 0.51542 0.28466 0.51494 0.28085 0.51493 0.28998 0.51490 0.28022 0.51544 0.28412 0.51545 0.28078 0.48040 0.18757 0.51717 0.25411 0.51518 0.23899 0.51602 0.25700 0.51557 0.25393 0.50943 0.22972 0.50663 0.24046 0.50366 0.20097 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 S O 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 0.117452 -0.445200 -0.333330 -0.092178 -0.401517 -0.394744 -0.421143 -0.405268 -0.410314 0.592998 -0.437889 -0.365914 -0.192605 -0.260888 -0.251266 -0.839499 0.227997 0.217221 0.213280 0.186219 0.223483 0.191602 0.199917 0.204214 0.195093 0.204879 0.200441 0.203773 0.332029 0.228716 0.245834 0.226979 0.230492 0.260848 0.252920 0.295366 0.00000 2.34477846e-02 -3.87214847e-01 -1.59935303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0596 -0.9842 -0.4065 1.0665 -93.8164 -98.2644 -112.7793 -1.9474 -3.8292 -1.6439 7.8037 3.3556 -11.1593 -1.9474 -3.8292 -1.6439 -16.9944 -60.0885 19.8814 -11.8277 -18.2970 18.7818 19.3881 -31.9190 18.4770 -6.0583 -3679.8241 -1423.2001 -666.5112 140.2950 5.4661 95.7416 -57.9106 8.9729 -55.4673 -849.7460 -788.1471 -397.4784 -6.0449 -35.9576 39.2861 0 -1017.839492 9.085E-9 2.246E-5 5.8018279,2.4948088,-8.2966367,-1.4478682,-2.8468909,-1.2222301 C01 [X(C14H20O1S1)] 0.0234478 -0.3872148 -0.1599353 @ -0.000025631 0.000070195 0.000045791 0.000038992 -0.000052073 -0.000007095 -0.000016648 0.000023015 -0.000036603 -0.000070552 0.000015983 0.000026421 -0.000024870 -0.000006346 0.000031461 0.000020530 -0.000004687 -0.000018508 -0.000001261 0.000017626 -0.000001575 -0.000018031 0.000015141 0.000000530 0.000005599 -0.000003619 -0.000009863 0.000043179 0.000003992 0.000008404 -0.000024300 -0.000107882 0.000024859 -0.000013146 0.000013899 -0.000010562 0.000003860 -0.000006199 0.000014401 0.000005239 -0.000006804 -0.000001508 0.000021285 0.000006720 0.000005657 0.000033381 -0.000034726 -0.000087214 0.000005596 0.000008594 -0.000017956 0.000015636 -0.000012392 0.000012466 0.000005654 -0.000001708 -0.000002921 -0.000006520 -0.000002443 0.000014568 -0.000001578 -0.000001742 0.000002471 -0.000002608 -0.000002206 -0.000000948 -0.000002214 0.000002870 0.000004312 0.000000860 -0.000001731 0.000002366 -0.000001330 0.000002737 -0.000002137 0.000007660 0.000014109 -0.000009307 -0.000006043 0.000008477 0.000003599 -0.000007905 0.000004218 -0.000008142 -0.000001463 0.000034336 -0.000014153 0.000022020 0.000008538 -0.000003642 0.000000772 -0.000007585 -0.000000801 0.000006097 0.000005326 0.000003550 0.000006268 -0.000000972 0.000003816 -0.000000069 0.000007167 0.000013887 -0.000012843 -0.000014071 0.000010369 -0.000005614 0.000004243 0.000004008 216.2141999999999 AuxInfo=1/0/N:16,9,7,8,14,15,5,12,6,13,3,10,4,11,2,1/CRV:5.3,6.3,8.3,10.3,12.3,14.3/rA:36SOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s7s8;s3;s1s10;s10;s11;s12;s13s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278129 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.2141999999999 0 1 AuxInfo=1/0/N:16,9,7,8,14,15,5,12,6,13,3,10,4,11,2,1/CRV:5.3,6.3,8.3,10.3,12.3,14.3/rA:36SOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s7s8;s3;s1s10;s10;s11;s12;s13s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5026.inp" -scrdir="/scratch/" chk=000278129-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278129 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 32 16 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 31.9720718 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000088 0.052429 0.015486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.798084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.5506477751 208 476 208 64 64 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 36 36 36 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 0 216.2141999999999 AuxInfo=1/0/N:16,9,7,8,14,15,5,12,6,13,3,10,4,11,2,1/CRV:5.3,6.3,8.3,10.3,12.3,14.3/rA:36SOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s7s8;s3;s1s10;s10;s11;s12;s13s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291116 0.000000 3.252978 2.485451 0.000000 3.901874 1.481520 1.561112 0.000000 4.577896 3.899040 1.560189 2.622868 0.000000 4.989578 2.462112 2.636141 1.547536 3.119972 0.000000 5.368219 4.533530 2.610045 3.264163 1.550274 3.003909 0.000000 6.201308 3.854120 3.300956 2.598870 3.031275 1.549247 2.618079 0.000000 6.419593 4.787946 3.475583 3.451306 2.618484 2.615135 1.551798 1.552030 0.000000 2.875311 2.946596 1.535126 2.540622 2.560458 3.960948 3.942543 4.637146 4.882641 0.000000 1.862909 3.288094 2.604436 3.471424 3.792460 4.888294 5.024387 5.817646 6.070485 1.424314 0.000000 4.172800 3.924453 2.557188 3.326631 2.991453 4.717012 4.531801 5.060990 5.328249 1.421992 2.428004 0.000000 2.811272 4.439560 3.899637 4.705220 4.921317 6.191674 6.269869 7.057950 7.329715 2.472619 1.415106 2.803904 0.000000 4.681888 4.917614 3.871037 4.590348 4.341989 6.048413 5.889291 6.440633 6.727574 2.478380 2.821070 1.410209 2.436208 0.000000 4.143519 5.141765 4.403140 5.168809 5.153827 6.690790 6.645411 7.330897 7.620009 2.868818 2.454287 2.442645 1.410879 1.412775 0.000000 1.898571 3.391473 4.462912 4.541737 5.970813 5.663964 6.819564 7.048800 7.617282 3.928909 2.856163 5.002376 3.290427 5.260336 4.537438 0.000000 2.682601 2.656872 1.110325 2.153082 2.152609 2.895793 2.712846 3.770507 3.757206 2.151812 2.687341 3.426645 4.082978 4.609728 4.875192 4.132076 0.000000 4.614183 2.057448 2.190772 1.108236 2.970536 2.171154 3.823668 2.773301 3.814258 2.726447 3.802462 3.033059 4.819532 4.224119 4.998045 5.051832 3.070109 0.000000 4.588153 4.644394 2.160538 3.534701 1.106948 4.177938 2.179464 4.115392 3.499535 2.641233 3.698535 2.956944 4.664716 4.118342 4.848975 6.157704 2.533981 3.865060 0.000000 5.365165 4.245645 2.211755 2.853423 1.108429 3.347947 2.185836 2.910902 2.705452 2.917633 4.305750 2.851323 5.276859 4.178914 5.235814 6.572364 3.085511 2.782167 1.769965 0.000000 5.483393 2.515996 3.522804 2.126914 4.170735 1.106198 4.093588 2.187309 3.512514 4.664530 5.474723 5.377062 6.715466 6.622447 7.218884 5.812603 3.774817 2.495146 5.229175 4.287843 0.000000 4.762840 2.796110 2.855945 2.190702 3.344434 1.109178 2.890968 2.202995 2.731665 4.285731 5.026844 5.266060 6.411175 6.595500 7.093150 5.589125 2.680864 3.094107 4.287167 3.869427 1.773271 0.000000 4.850443 4.314316 2.662810 3.311764 2.173144 2.973511 1.108432 3.052000 2.190465 4.062356 4.895187 4.948969 6.226629 6.276520 6.827406 6.344036 2.310157 4.131752 2.676074 3.066332 4.024683 2.469593 0.000000 6.071390 5.593900 3.488925 4.329125 2.181436 4.094997 1.107680 3.527418 2.169375 4.635757 5.682850 5.090576 6.838106 6.365651 7.143015 7.659337 3.536333 4.822244 2.335305 2.697193 5.172578 3.930569 1.766420 0.000000 6.426706 3.989520 3.360862 2.655923 3.026367 2.169789 3.075598 1.109545 2.191874 4.437351 5.730930 4.558261 6.834816 5.875863 6.903427 7.190685 4.108856 2.381673 4.075931 2.522677 2.663711 3.079288 3.741929 3.903940 0.000000 7.113737 4.547297 4.363278 3.482219 4.121002 2.183915 3.523155 1.107204 2.172549 5.694482 6.836663 6.102320 8.081274 7.460048 8.359264 7.836638 4.757990 3.592015 5.190778 3.954685 2.360929 2.712434 3.868989 4.327274 1.765389 0.000000 7.277112 5.642121 4.176037 4.221513 3.043188 3.522050 2.184893 2.174821 1.108652 5.426957 6.716635 5.612457 7.878814 6.961491 7.993588 8.495238 4.614200 4.351604 3.786034 2.793974 4.338905 3.801501 3.071138 2.380056 2.380145 2.602848 0.000000 6.917453 5.354015 4.263250 4.175763 3.528289 3.063274 2.170335 2.185477 1.108446 5.747015 6.823405 6.331501 8.143209 7.735909 8.549971 8.125795 4.307196 4.680063 4.324238 3.775473 3.829890 2.853131 2.386516 2.576552 3.066574 2.372852 1.772435 0.000000 2.494745 0.996936 2.478626 2.018726 3.963821 2.873639 4.512145 4.318374 5.002756 2.940319 2.973552 4.167076 4.214589 5.120603 5.147565 2.808291 2.234678 2.848278 4.567222 4.543071 3.094582 2.833432 4.082658 5.517490 4.613981 5.053613 5.940065 5.467632 0.000000 5.047209 4.255442 2.737028 3.333581 2.702390 4.513601 4.189634 4.533463 4.782200 2.174451 3.423517 1.095555 3.899381 2.164832 3.429173 5.910751 3.764365 2.841831 2.819841 2.176141 5.198131 5.189310 4.825431 4.701381 3.874855 5.540054 4.890063 5.851993 4.647757 0.000000 2.899537 5.069382 4.776084 5.544146 5.861677 6.990945 7.125718 7.968841 8.233043 3.458027 2.174698 3.899286 1.095575 3.431273 2.175775 3.095034 4.772983 5.746238 5.566677 6.304881 7.464221 7.109091 6.961631 7.680385 7.817422 8.973151 8.841791 8.982685 4.710670 4.994732 0.000000 5.777299 5.793411 4.732429 5.362405 4.981037 6.756734 6.522860 6.969317 7.257648 3.464043 3.916668 2.175321 3.432959 1.095688 2.180533 6.287151 5.561948 4.829867 4.742472 4.609829 7.305173 7.398260 7.042290 6.923042 6.269311 7.949957 7.341846 8.314871 6.097509 2.488215 4.342453 0.000000 4.986295 6.132564 5.498409 6.232144 6.207369 7.762822 7.707536 8.393581 8.688477 3.964174 3.445408 3.440297 2.176626 2.185493 1.095450 5.185526 5.948876 6.007976 5.841992 6.244175 8.253713 8.177598 7.899996 8.160399 7.921918 9.412666 9.023067 9.630631 6.137942 4.338548 2.506041 2.523630 0.000000 2.498651 4.295921 5.165350 5.370700 6.618424 6.609893 7.603437 7.932423 8.475945 4.343043 3.088964 5.222627 3.024098 5.184087 4.219287 1.099640 4.922240 5.752723 6.679020 7.166072 6.779908 6.599898 7.191839 8.385375 7.978013 8.762691 9.296227 9.049148 3.808996 6.221151 2.524973 6.157323 4.661248 0.000000 2.446486 3.868568 5.134548 5.113778 6.633236 6.016463 7.290604 7.483105 8.044077 4.836025 3.819109 6.003257 4.331709 6.339638 5.618581 1.101523 4.630783 5.744087 6.863058 7.315552 6.081295 5.784279 6.677284 8.138773 7.757873 8.186481 8.997214 8.422439 3.170827 6.868994 4.037850 7.376303 6.246331 1.802112 0.000000 2.484450 2.667629 4.191187 3.945660 5.743563 5.091877 6.628165 6.480240 7.239943 3.717537 2.949757 4.679154 3.470956 5.015312 4.502831 1.100684 4.075392 4.313703 6.090966 6.204136 5.105252 5.189334 6.259677 7.555796 6.541640 7.212906 8.088616 7.798295 2.368462 5.487749 3.540656 5.982552 5.206679 1.812021 1.812443 0.000000 C14H20OS 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 0 216.2141999999999 AuxInfo=1/0/N:16,9,7,8,14,15,5,12,6,13,3,10,4,11,2,1/CRV:5.3,6.3,8.3,10.3,12.3,14.3/rA:36SOCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6;s7s8;s3;s1s10;s10;s11;s12;s13s14;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7182697 0.3228579 0.2667843 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= 9870 NPrTT= 48600 LenC2= 9119 LenP2D= 29589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.79D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1017.49795846429 -1017.57716852947 -0.079210065178 -1017.82629479816 -0.249126268696 -1017.82751996374 -0.001225165577 -1017.83844061279 -0.010920649045 -1017.83920660447 -0.000765991687 -1017.83927641810 -0.000069813628 -1017.83928307652 -0.000006658419 -1017.83949425253 -0.000211176006 -1017.83949457196 -0.000000319438 -1017.83949457215 -0.000000000189 -1017.83949482774 -0.000000255591 -1017.83949484384 -0.000000016100 -1017.83949484442 -0.000000000580 -1017.83949484443 -0.000000000006 -1017.83949484443 -0.000000000001 -1017.83949484 16 1.013423112059e+03 -4.881980537693e+03 1.603167283014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812799. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.72D+02 7.08D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 6.91D+01 1.98D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 2.26D-01 4.59D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 4.62D-05 7.71D-04. 59 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 7.74D-09 8.46D-06. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 9.40D-13 1.52D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 6.53D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.431 0.988 177.004 2.683 -10.901 122.200 320.001 7.609 326.393 2.069 -42.535 219.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406.100S 2018-03-25T19:20:23.000+02:00 -88.08698 -18.73877 -9.94131 -9.93665 -9.92080 -9.91868 -9.91102 -9.90936 -9.90879 -9.90797 -9.90641 -9.89452 -9.89031 -9.88905 -9.88885 -9.88401 -7.68778 -5.71104 -5.70628 -5.69685 -0.90849 -0.78851 -0.74347 -0.72218 -0.70552 -0.67699 -0.66697 -0.65601 -0.59246 -0.58529 -0.57564 -0.54584 -0.52111 -0.51050 -0.48867 -0.45800 -0.43632 -0.41987 -0.41005 -0.39793 -0.39518 -0.39131 -0.38745 -0.38060 -0.37487 -0.35902 -0.35655 -0.34139 -0.33595 -0.33028 -0.32556 -0.31383 -0.30755 -0.30223 -0.29335 -0.27952 -0.27535 -0.26902 -0.26410 -0.25499 -0.23331 -0.22244 -0.20338 -0.19320 -0.04771 -0.04091 0.00984 0.02032 0.05718 0.08126 0.08884 0.09533 0.10209 0.10483 0.11035 0.11833 0.12413 0.12814 0.13014 0.13359 0.14334 0.14914 0.15519 0.16058 0.16387 0.16824 0.17106 0.17472 0.18771 0.19446 0.20510 0.21622 0.21992 0.22624 0.22784 0.23659 0.23952 0.25191 0.25612 0.26016 0.27504 0.27587 0.27998 0.29012 0.29493 0.30149 0.30449 0.30724 0.31549 0.32776 0.33725 0.34831 0.35330 0.35714 0.36129 0.38055 0.38372 0.38997 0.39586 0.39750 0.41050 0.41355 0.42161 0.43191 0.43639 0.44622 0.45511 0.46362 0.46778 0.47581 0.48702 0.50128 0.50834 0.52138 0.54579 0.55985 0.57196 0.57667 0.60151 0.60554 0.61102 0.61969 0.65875 0.67270 0.68068 0.69369 0.72126 0.76078 0.76373 0.77472 0.82473 0.85149 0.87980 0.88855 0.91856 0.92144 0.92479 0.93335 0.94749 0.96390 0.97790 1.00499 1.01574 1.02224 1.05108 1.05837 1.07974 1.09244 1.09863 1.11097 1.11670 1.12544 1.13936 1.15605 1.16030 1.18117 1.19494 1.21059 1.22049 1.25348 1.28976 1.31018 1.34618 1.38447 1.46742 1.52492 1.56172 1.76849 5.15534 5.19443 5.21895 7.52489 22.32522 22.49356 22.53522 22.54949 22.57361 22.57499 22.61395 22.65925 22.66649 22.67613 22.70202 22.71293 22.72244 22.79170 41.55169 191.78355 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 S O 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 0.117528 -0.445194 -0.333760 -0.091865 -0.401256 -0.394704 -0.421270 -0.405148 -0.410360 0.592881 -0.437824 -0.365871 -0.192658 -0.260828 -0.251285 -0.839594 0.228080 0.217162 0.213247 0.186156 0.223437 0.191574 0.199993 0.204243 0.195027 0.204838 0.200446 0.203782 0.332043 0.228706 0.245847 0.226945 0.230516 0.260867 0.252929 0.295368 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 S O C C C C C C C C C C C C C C 0.117528 -0.113151 -0.105680 0.125297 -0.001853 0.020308 -0.017034 -0.005283 -0.006132 0.592881 -0.437824 -0.137165 0.053190 -0.033883 -0.020770 -0.030429 0.00000 6.66525021e-02 4.00997464e-01 1.04609272e-01 2.01431255e+02 9.88357277e-01 1.77004012e+02 2.68251390e+00 -1.09014505e+01 1.22199878e+02 -13.5969 -0.0009 0.0015 0.0018 5.8643 17.6373 51.1362 54.2956 71.7527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7485 54.1384 71.7251 84.5600 114.6100 127.8758 156.1305 169.5180 180.9321 210.7937 245.0481 264.2715 277.4135 321.6362 342.2535 356.4990 366.8881 400.8265 405.9252 449.8648 474.6552 495.7333 527.8593 553.8908 617.3694 637.7129 675.1299 731.2799 746.5406 749.5047 762.0948 814.7891 842.8199 867.0534 886.1207 910.8057 946.6368 950.6261 971.3435 978.9700 985.8218 993.3261 1000.1715 1018.7240 1020.7421 1047.4471 1051.6343 1085.6087 1110.9018 1126.6470 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