Gaussian 09 GINC-KIMIK2072 CBGUSER 000293674 EM64L-G09RevD.01 27-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 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15508.inp" -scrdir="/scratch/" chk=000293674.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 000293674 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 11 12 10 11 4 5 8 15 6 16 17 7 18 19 9 20 21 9 22 23 11 24 25 26 27 12 13 14 28 29 30 31 32 33 34 35 1.4267 1.5001 1.5135 1.3146 1.55 1.55 1.5499 1.1097 1.5473 1.1114 1.1089 1.5472 1.1068 1.1115 1.5473 1.1076 1.1099 1.5473 1.1097 1.1076 1.5058 1.1093 1.1063 1.1076 1.1103 1.5776 1.544 1.5442 1.1034 1.1033 1.1037 1.1049 1.1062 1.1063 1.1047 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 4 4 4 5 5 8 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 9 9 20 5 5 5 9 9 22 3 3 3 11 11 24 6 6 6 7 7 26 2 2 2 12 12 13 1 1 2 1 1 1 10 10 28 10 10 10 30 30 31 10 10 10 33 33 34 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 7 26 27 26 27 27 12 13 14 13 14 14 2 8 8 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.2136 108.2502 110.4377 110.4095 108.6755 111.7644 107.856 107.572 111.8578 109.0432 109.8552 109.1764 110.0095 106.7579 111.6524 109.6708 108.9349 110.1174 109.1596 107.1919 111.3379 110.0773 109.1117 110.3053 109.0661 106.8233 111.2582 109.1001 110.0974 109.2043 110.2597 106.8066 113.7189 109.3645 110.665 108.0543 108.2544 106.5015 111.0641 110.2111 109.1633 110.3256 109.1251 106.845 104.0669 108.7543 108.7505 112.034 111.9005 111.0161 117.1981 114.6251 128.1719 105.2703 107.4108 107.2456 113.1128 113.1271 110.2196 110.0175 110.8636 110.7771 108.0163 108.5094 108.5753 110.7254 110.8543 110.0643 108.5977 108.5067 108.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 11 10 10 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 13 1 1 1 1 1 2 2 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 8 10 28 29 12 13 14 1 8 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 11 24 25 11 24 25 11 24 25 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 2 1 2 1 2 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -0.3013 178.9591 0.2817 -120.5194 121.0163 0.0272 -119.5448 119.4426 0.173 -178.9718 55.0158 -65.8396 177.4845 179.1311 58.2757 -58.4002 -63.1072 176.0374 59.3615 -55.278 -177.6153 65.353 -178.6106 59.0521 -57.9796 63.3458 -58.9915 -176.0231 169.7954 48.9163 -68.1059 -66.856 172.2648 55.2426 51.3572 -69.5219 173.4559 -55.2985 -177.9446 65.1338 65.4795 -57.1665 -174.0882 -177.6791 59.6748 -57.2468 55.8933 -64.653 178.4408 177.9741 57.4277 -59.4784 -64.6064 174.8473 57.9412 55.0106 177.5883 -65.3563 177.5254 -59.8969 57.1585 -65.4486 57.1291 174.1845 -55.3422 -177.8537 65.0473 65.1427 -57.3688 -174.4678 -177.7962 59.6924 -57.4066 146.1756 -34.6611 -92.2139 86.9494 22.7531 -158.0836 -0.1943 116.791 -116.9878 117.1267 -125.888 0.3332 -117.4454 -0.4601 125.7611 -59.4212 59.9935 -179.3945 -173.898 -54.4833 66.1286 60.1898 179.6044 -59.7836 179.7813 -59.6192 59.8141 -65.8185 54.7811 174.2144 60.168 -179.2324 -59.7991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7372 LenP2D= 24430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.81D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00103 0.00243 0.00265 0.00396 0.00425 0.00482 0.00533 0.01718 0.01784 0.01815 0.02567 0.03515 0.03610 0.03814 0.04031 0.04090 0.04264 0.04604 0.04683 0.04756 0.04765 0.04862 0.05239 0.05444 0.05464 0.05468 0.05497 0.05515 0.05561 0.05603 0.05753 0.05941 0.06433 0.07999 0.08049 0.08064 0.08091 0.08126 0.08298 0.08513 0.08692 0.09642 0.10490 0.11091 0.12015 0.12060 0.13664 0.14024 0.14406 0.15802 0.15960 0.16003 0.16014 0.16032 0.16075 0.16251 0.17954 0.20247 0.20784 0.23933 0.24599 0.25070 0.25313 0.26413 0.26591 0.26961 0.27644 0.27775 0.27823 0.27942 0.27997 0.28512 0.30447 0.31898 0.32388 0.32451 0.32472 0.32573 0.32614 0.32625 0.32645 0.32720 0.32725 0.32857 0.32859 0.32863 0.32998 0.33011 0.33078 0.33086 0.33155 0.33192 0.33278 0.33281 0.33324 0.33455 0.40410 0.63254 RFO step: Lambda=-7.27423120D-08. 1 2 3 0.00139990 0.00000115 0.00000000 0.00000100 0.00000064 0.00000064 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 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 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 2.69518 2.83176 2.86156 2.46156 2.92976 2.93034 2.92350 2.09715 2.92373 2.10024 2.09578 2.92376 2.08933 2.10083 2.92447 2.09317 2.09737 2.92382 2.09703 2.09307 2.84246 2.09735 2.09431 2.09310 2.09801 2.97685 2.91798 2.91832 2.08514 2.08474 2.08570 2.08768 2.09055 2.09058 2.08759 2.08563 1.83736 1.88990 1.92630 1.92688 1.89417 1.95347 1.87845 1.88246 1.95143 1.90414 1.91757 1.90541 1.91993 1.86313 1.94989 1.90935 1.89961 1.92320 1.90500 1.87511 1.94414 1.92119 1.90424 1.92466 1.90333 1.86435 1.94458 1.90354 1.92020 1.90604 1.92441 1.86310 1.99719 1.92032 1.93030 1.87546 1.88935 1.84417 1.93789 1.92326 1.90456 1.92612 1.90535 1.86503 1.81692 1.89792 1.89635 1.95578 1.95328 1.93812 2.04814 1.99201 2.24278 1.83244 1.87537 1.87475 1.97483 1.97572 1.92296 1.92001 1.93525 1.93357 1.88545 1.89348 1.89484 1.93337 1.93430 1.92083 1.89486 1.89402 1.88525 -0.00643 3.11269 0.00602 -2.10088 2.11365 0.00064 -2.08699 2.08463 0.00364 -3.11174 0.96275 -1.14659 3.09969 3.13163 1.02230 -1.01461 -1.09180 3.08205 1.04514 -0.96331 -3.09762 1.14150 -3.11683 1.03204 -1.01203 1.10090 -1.03342 -3.07748 2.89564 0.78239 -1.24844 -1.23435 2.93558 0.90476 0.82872 -1.28454 2.96783 -0.96885 -3.10937 1.13331 1.13975 -1.00078 -3.04128 -3.10444 1.03821 -1.00229 0.97112 -1.13424 3.11093 3.09748 0.99212 -1.04590 -1.13054 3.04729 1.00927 0.95885 3.09839 -1.14210 3.09738 -1.04627 0.99643 -1.14384 0.99570 3.03840 -0.96053 -3.09841 1.13995 1.14336 -0.99452 -3.03934 -3.09792 1.04739 -0.99744 2.95082 -0.21629 -1.19455 1.92153 0.78963 -2.37747 -0.00419 2.03576 -2.04385 2.04377 -2.19946 0.00412 -2.04906 -0.00911 2.19447 -1.03303 1.05151 -3.12649 -3.03187 -0.94734 1.15785 1.05267 3.13720 -1.04079 3.13301 -1.04574 1.03847 -1.15366 0.95078 3.03499 1.04637 -3.13238 -1.04817 0.00014 -0.00002 -0.00001 -0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00000 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 0.00001 0.00001 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 0.00000 -0.00002 0.00004 0.00000 0.00003 -0.00009 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00007 -0.00003 -0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00014 0.00001 -0.00013 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00000 0.00006 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 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0.00002 -0.00005 0.00007 -0.00011 0.00008 0.00005 -0.00004 -0.00006 -0.00014 0.00021 0.00009 0.00003 -0.00001 0.00002 -0.00009 -0.00003 -0.00007 -0.00003 -0.00001 0.00003 0.00005 0.00004 -0.00005 0.00007 0.00001 -0.00003 0.00000 -0.00001 0.00051 0.00071 -0.00048 -0.00056 -0.00054 -0.00005 -0.00015 -0.00007 -0.00030 -0.00052 0.00011 0.00011 0.00010 0.00014 0.00013 0.00012 0.00020 0.00020 0.00019 -0.00007 -0.00007 -0.00009 -0.00016 -0.00017 -0.00018 -0.00017 -0.00017 -0.00019 -0.00060 -0.00044 -0.00039 -0.00060 -0.00044 -0.00039 -0.00063 -0.00046 -0.00041 -0.00013 -0.00012 -0.00015 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00014 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00005 0.00009 0.00004 0.00004 0.00008 0.00003 0.00005 0.00009 0.00004 0.00112 0.00134 0.00115 0.00137 0.00091 0.00113 0.00033 0.00043 0.00034 0.00042 0.00052 0.00042 0.00047 0.00057 0.00047 -0.00040 -0.00042 -0.00040 -0.00042 -0.00045 -0.00043 -0.00051 -0.00054 -0.00052 -0.00010 -0.00012 -0.00007 -0.00020 -0.00023 -0.00018 -0.00009 -0.00011 -0.00006 0.00039 -0.00007 -0.00006 -0.00011 -0.00006 0.00012 -0.00016 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00001 -0.00006 0.00010 -0.00003 -0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00013 -0.00007 0.00025 -0.00003 -0.00015 -0.00004 0.00005 -0.00006 0.00005 -0.00002 0.00002 0.00003 -0.00001 0.00007 0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00004 -0.00005 0.00003 -0.00003 -0.00001 0.00003 0.00002 -0.00004 0.00021 0.00021 -0.00016 -0.00001 -0.00025 -0.00007 -0.00002 -0.00003 0.00005 0.00001 0.00006 -0.00004 0.00011 -0.00018 0.00009 0.00014 -0.00013 -0.00010 -0.00012 0.00022 0.00012 0.00003 -0.00002 0.00016 -0.00029 0.00002 -0.00017 0.00003 0.00000 0.00005 0.00005 0.00005 -0.00003 0.00009 -0.00005 -0.00002 -0.00003 0.00003 0.00176 0.00142 -0.00244 -0.00270 -0.00273 -0.00143 -0.00157 -0.00138 -0.00016 0.00025 0.00007 0.00005 0.00005 0.00000 -0.00002 -0.00002 0.00018 0.00016 0.00016 -0.00002 -0.00006 -0.00003 -0.00018 -0.00022 -0.00019 -0.00012 -0.00017 -0.00013 -0.00054 -0.00047 -0.00042 -0.00056 -0.00049 -0.00044 -0.00067 -0.00060 -0.00055 -0.00022 -0.00023 -0.00029 -0.00018 -0.00019 -0.00025 -0.00017 -0.00018 -0.00024 0.00000 0.00001 -0.00002 0.00006 0.00008 0.00005 0.00004 0.00005 0.00002 0.00017 0.00018 0.00023 0.00020 0.00021 0.00025 0.00021 0.00022 0.00027 -0.00002 0.00002 -0.00009 -0.00001 0.00002 -0.00008 0.00003 0.00007 -0.00004 0.00033 -0.00007 0.00046 0.00007 0.00009 -0.00031 0.00237 0.00256 0.00247 0.00252 0.00271 0.00262 0.00253 0.00272 0.00263 -0.00049 -0.00052 -0.00044 -0.00056 -0.00059 -0.00051 -0.00071 -0.00074 -0.00066 -0.00035 -0.00034 -0.00027 -0.00043 -0.00042 -0.00034 -0.00030 -0.00029 -0.00022 2.69558 2.83170 2.86150 2.46145 2.92971 2.93046 2.92334 2.09713 2.92372 2.10022 2.09579 2.92374 2.08934 2.10084 2.92454 2.09316 2.09738 2.92382 2.09702 2.09307 2.84247 2.09741 2.09433 2.09308 2.09800 2.97678 2.91809 2.91828 2.08512 2.08478 2.08570 2.08766 2.09053 2.09056 2.08759 2.08564 1.83727 1.89003 1.92622 1.92713 1.89414 1.95333 1.87841 1.88251 1.95137 1.90419 1.91755 1.90542 1.91996 1.86312 1.94997 1.90938 1.89954 1.92318 1.90499 1.87511 1.94414 1.92121 1.90424 1.92466 1.90327 1.86439 1.94453 1.90358 1.92016 1.90604 1.92444 1.86312 1.99715 1.92054 1.93051 1.87530 1.88933 1.84392 1.93782 1.92323 1.90454 1.92617 1.90536 1.86509 1.81688 1.89804 1.89617 1.95587 1.95342 1.93799 2.04803 1.99189 2.24299 1.83256 1.87540 1.87473 1.97499 1.97543 1.92298 1.91984 1.93528 1.93357 1.88550 1.89353 1.89489 1.93333 1.93439 1.92079 1.89484 1.89399 1.88528 -0.00466 3.11411 0.00358 -2.10359 2.11092 -0.00078 -2.08856 2.08325 0.00348 -3.11149 0.96282 -1.14653 3.09974 3.13164 1.02228 -1.01463 -1.09162 3.08221 1.04530 -0.96333 -3.09769 1.14147 -3.11701 1.03182 -1.01221 1.10077 -1.03358 -3.07761 2.89511 0.78192 -1.24885 -1.23491 2.93509 0.90432 0.82805 -1.28513 2.96728 -0.96907 -3.10961 1.13301 1.13957 -1.00097 -3.04154 -3.10461 1.03803 -1.00253 0.97112 -1.13423 3.11091 3.09754 0.99220 -1.04585 -1.13050 3.04734 1.00929 0.95902 3.09857 -1.14187 3.09758 -1.04606 0.99669 -1.14363 0.99592 3.03866 -0.96055 -3.09839 1.13986 1.14335 -0.99449 -3.03943 -3.09789 1.04746 -0.99748 2.95114 -0.21636 -1.19408 1.92160 0.78972 -2.37778 -0.00182 2.03832 -2.04138 2.04630 -2.19675 0.00674 -2.04653 -0.00639 2.19710 -1.03352 1.05099 -3.12693 -3.03243 -0.94793 1.15734 1.05196 3.13646 -1.04145 3.13266 -1.04608 1.03820 -1.15409 0.95036 3.03464 1.04607 -3.13267 -1.04839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000014 0.005112 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181376e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 11 12 10 11 4 5 8 15 6 16 17 7 18 19 9 20 21 9 22 23 11 24 25 26 27 12 13 14 28 29 30 31 32 33 34 35 1.4262 1.4985 1.5143 1.3026 1.5504 1.5507 1.5471 1.1098 1.5472 1.1114 1.109 1.5472 1.1056 1.1117 1.5476 1.1077 1.1099 1.5472 1.1097 1.1076 1.5042 1.1099 1.1083 1.1076 1.1102 1.5753 1.5441 1.5443 1.1034 1.1032 1.1037 1.1048 1.1063 1.1063 1.1047 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 10 4 4 4 5 5 8 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 9 9 20 5 5 5 9 9 22 3 3 3 11 11 24 6 6 6 7 7 26 2 2 2 12 12 13 1 1 2 1 1 1 10 10 28 10 10 10 30 30 31 10 10 10 33 33 34 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 11 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 11 24 25 24 25 25 7 26 27 26 27 27 12 13 14 13 14 14 2 8 8 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 105.2732 108.2833 110.3688 110.4023 108.5281 111.9258 107.627 107.857 111.8089 109.0992 109.8689 109.1717 110.0039 106.7497 111.7205 109.3979 108.8397 110.1913 109.1482 107.436 111.3912 110.0762 109.1049 110.275 109.0525 106.8195 111.4163 109.0651 110.0193 109.2082 110.2604 106.7478 114.4304 110.0263 110.598 107.4557 108.2515 105.6633 111.0326 110.1944 109.1235 110.3585 109.1687 106.8581 104.1016 108.7431 108.6526 112.0578 111.9149 111.0461 117.3497 114.1337 128.5016 104.991 107.451 107.4151 113.1492 113.2004 110.1774 110.0084 110.8818 110.7856 108.0281 108.4883 108.5665 110.7738 110.8271 110.0555 108.5673 108.5194 108.0166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 11 11 11 11 10 10 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 24 24 25 25 2 2 2 13 13 13 14 14 14 2 2 2 12 12 12 14 14 14 2 2 2 12 12 12 13 13 1 1 1 1 1 2 2 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 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 10 10 10 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 8 10 28 29 12 13 14 1 8 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 11 24 25 11 24 25 11 24 25 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 2 1 2 1 2 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -0.3681 178.3438 0.3448 -120.3718 121.1029 0.0369 -119.5758 119.4405 0.2085 -178.2894 55.1613 -65.6945 177.5991 179.4292 58.5734 -58.1329 -62.5557 176.5884 59.8821 -55.1936 -177.4808 65.403 -178.5814 59.1314 -57.9848 63.0767 -59.2104 -176.3266 165.9082 44.8276 -71.5301 -70.7229 168.1964 51.8388 47.4822 -73.5985 170.0439 -55.5109 -178.154 64.9336 65.3028 -57.3403 -174.2527 -177.8716 59.4853 -57.4271 55.6412 -64.987 178.2431 177.4724 56.8442 -59.9257 -64.7752 174.5966 57.8267 54.938 177.5244 -65.4374 177.4668 -59.9468 57.0914 -65.5373 57.0492 174.0873 -55.0343 -177.5257 65.3143 65.5099 -56.9816 -174.1415 -177.4976 60.011 -57.1489 169.0693 -12.3926 -68.4424 110.0957 45.2427 -136.2192 -0.2401 116.6405 -117.1039 117.0996 -126.0198 0.2358 -117.4025 -0.522 125.7337 -59.188 60.2468 -179.1345 -173.7135 -54.2786 66.34 60.3135 179.7484 -59.633 179.5082 -59.9165 59.4998 -66.0998 54.4755 173.8918 59.9526 -179.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340622 0.000000 3.764570 3.053311 0.000000 4.986041 4.506875 1.550028 0.000000 4.106624 3.528669 1.550042 2.546202 0.000000 6.293269 5.476260 2.565675 1.547329 2.982445 0.000000 5.618788 4.697176 2.562462 2.980824 1.547196 2.551314 0.000000 2.468488 2.538222 1.549853 2.545612 2.566360 3.931221 3.942641 0.000000 6.499523 5.750149 3.001368 2.555515 2.554198 1.547291 1.547300 4.431301 0.000000 2.446559 1.513533 4.490398 5.963721 4.734729 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2.497257 3.093332 3.842740 2.658668 0.000000 6.466733 5.158189 3.522266 3.986109 2.189495 3.513718 1.107606 4.749699 2.192611 6.407732 5.272981 7.157311 6.291456 7.418074 3.810986 4.220300 5.036117 2.530655 2.504153 4.358962 3.840338 1.779492 0.000000 2.767650 3.148619 2.191159 2.671816 3.517680 4.152179 4.741215 1.109872 4.983044 4.265870 2.120351 4.070202 5.465857 4.960278 2.592743 2.922829 2.438374 3.851731 3.737659 4.789384 4.412603 4.991926 5.647333 0.000000 2.607497 3.283817 2.197267 2.893127 2.762517 4.299370 4.212116 1.108261 4.617228 4.340637 2.129541 4.006834 5.154432 5.486196 3.088118 2.668845 3.265483 3.060807 2.519162 4.993705 4.859115 4.777719 4.865368 1.767551 0.000000 7.737243 6.505702 4.007715 3.517014 3.518392 2.192082 2.193876 5.487424 1.107620 7.958739 6.451428 8.660932 8.212669 8.727165 4.197019 3.846463 4.357922 4.358748 3.843987 2.536105 2.499830 2.503940 2.538442 6.006907 5.719407 0.000000 6.857708 6.120007 3.416511 2.836867 2.836674 2.180201 2.180483 4.624492 1.110217 7.545696 5.755662 7.951877 7.849910 8.537299 4.062141 2.665425 3.845040 3.844524 2.660075 2.502625 3.091794 3.093258 2.503126 5.195729 4.542804 1.781190 0.000000 2.110627 3.190196 5.587662 6.814902 6.173438 8.094091 7.559852 4.353765 8.505152 2.250703 3.054176 1.103409 3.389357 2.619058 5.527210 7.094914 6.762608 5.605895 6.457434 8.963799 8.112197 7.554297 8.127981 4.441542 4.695430 9.475943 8.795485 0.000000 2.110004 3.193871 5.519627 6.866852 5.657598 8.080421 7.078653 4.373861 8.172099 2.251176 3.058856 1.103199 2.623149 3.386217 5.663960 6.995408 7.093230 4.938455 5.763737 9.005423 8.244987 7.220155 7.426567 4.848209 4.423481 9.148215 8.332653 1.809505 0.000000 4.341272 2.721844 5.257037 6.796193 4.963630 7.402184 5.760404 5.098965 7.193447 2.183750 3.844863 3.540351 1.103706 2.793686 4.877749 7.332749 7.231469 3.927634 5.603571 8.498316 7.208331 5.424617 5.941084 5.851269 5.627145 7.852859 7.719293 4.292202 3.708132 0.000000 3.455566 2.744217 5.036784 6.560144 4.604125 7.379555 5.706659 4.563351 7.088819 2.195659 3.330356 2.799216 1.104754 3.511501 5.037020 6.836331 7.080617 3.576460 4.905881 8.431441 7.450622 5.716823 5.803839 5.421886 4.756764 7.895773 7.368077 3.788818 2.541791 1.787000 0.000000 4.138610 3.458925 6.281162 7.816333 6.114752 8.665719 7.164224 5.696128 8.541676 2.195580 4.251429 2.895094 1.106269 2.801149 6.057170 8.214067 8.162444 5.106166 6.547637 9.727207 8.576118 6.982814 7.348945 6.343107 6.057581 9.313377 8.937186 3.469307 2.705068 1.793427 1.795159 0.000000 4.136805 3.457967 6.372007 7.755498 6.800154 8.690389 7.846450 5.676354 9.003925 2.195599 4.248184 2.890428 2.803587 1.106285 5.878747 8.339817 7.752679 6.021722 7.424910 9.677864 8.399154 7.481933 8.355587 5.900942 6.346521 9.780830 9.559757 2.698701 3.462329 3.157581 3.819311 2.603896 0.000000 3.457282 2.739082 5.221618 6.435556 5.999189 7.423652 7.046443 4.522241 7.985398 2.195083 3.324246 2.797158 3.510969 1.104702 4.664381 7.085856 6.259567 5.461035 6.677136 8.331852 7.099033 6.684966 7.752084 4.509659 5.352801 8.786377 8.574696 2.536987 3.785762 3.804096 4.363119 3.818392 1.795138 0.000000 4.344261 2.723515 5.369051 6.731657 5.785327 7.435084 6.587028 5.082350 7.736653 2.184480 3.845919 3.539423 2.792349 1.103668 4.659717 7.477827 6.774216 5.056856 6.605104 8.446739 7.001938 6.051387 7.143411 5.378024 5.940491 8.401374 8.431636 3.704469 4.290399 2.585593 3.804903 3.151001 1.793760 1.786798 0.000000 1.4456595 0.3143319 0.2908548 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7371 LenP2D= 24402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.80D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.695922545078 -598.751185231371 -0.055262686294 -598.958196929363 -0.207011697991 -598.189981359614 0.768215569748 -598.941299948244 -0.751318588630 -599.037828783199 -0.096528834955 -599.037994004175 -0.000165220976 -599.038156600474 -0.000162596299 -599.038169306122 -0.000012705648 -599.038338579542 -0.000169273420 -599.038339031381 -0.000000451839 -599.038338973508 0.000000057874 -599.038339151212 -0.000000177704 -599.038339190779 -0.000000039568 -599.038339192244 -0.000000001465 -599.038339192324 -0.000000000080 -599.038339192349 -0.000000000025 -599.038339192 17 5.958602270670e+02 -3.255118386045e+03 1.129197905317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.54965885e-01 -1.06141958e-01 -9.76349415e-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 8 7 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 -0.000140922 -0.000591568 0.001861667 -0.006024680 0.006039475 -0.009461650 -0.000027179 -0.000035647 0.000172744 0.000005988 0.000032621 0.000016617 0.000030422 -0.000034950 0.000002077 0.000010924 0.000004185 0.000005381 0.000004169 0.000019376 0.000012680 0.000682394 -0.000518470 0.000593832 -0.000008435 0.000006364 -0.000003977 -0.000605406 0.000742533 -0.001237346 0.005516664 -0.005515316 0.008401083 0.000333091 -0.000150448 0.000067605 -0.000039079 -0.000028721 -0.000158750 0.000050690 0.000097303 -0.000080274 -0.000030448 -0.000019178 -0.000003347 -0.000009708 -0.000015286 -0.000019271 -0.000003380 0.000016372 -0.000016857 -0.000009135 0.000037200 0.000005888 -0.000018404 -0.000000977 -0.000010419 0.000012701 0.000007228 -0.000008706 -0.000004866 0.000002899 -0.000010746 -0.000002199 -0.000011094 -0.000010580 0.000005828 0.000016890 -0.000006845 0.000055262 0.000094131 -0.000111635 0.000082333 -0.000179494 -0.000031975 0.000007170 0.000010032 0.000008604 -0.000013572 -0.000008015 -0.000000119 -0.000009992 -0.000004610 -0.000024140 0.000079642 0.000037417 -0.000023142 -0.000017561 0.000027197 0.000009956 0.000015414 0.000022313 0.000029446 0.000050169 -0.000033186 0.000018990 0.000056059 -0.000034834 0.000029850 0.000005730 -0.000037550 -0.000010780 -0.000039688 0.000005805 -0.000005863 0.009461650 0.001694282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.038760864490 -599.038814594264 -0.000053729774 -599.038814709066 -0.000000114802 -599.038814763254 -0.000000054187 -599.038814866063 -0.000000102809 -599.038814874578 -0.000000008515 -599.038814874752 -0.000000000174 -599.038814874768 -0.000000000016 -599.038814874774 -0.000000000006 -599.038814875 9 5.958983015036e+02 -3.254526858852e+03 1.128898487158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787060 -13.980415 -9.978906 -9.947200 -9.945522 -9.902673 -9.891807 -9.886384 -9.886368 -9.882475 -9.881948 -9.880336 -9.878876 -9.875444 -0.975660 -0.822418 -0.750568 -0.726726 -0.686122 -0.655779 -0.637820 -0.622018 -0.607061 -0.536733 -0.527173 -0.518773 -0.485907 -0.480272 -0.429964 -0.422064 -0.414947 -0.400822 -0.394559 -0.383610 -0.374615 -0.369664 -0.358828 -0.357866 -0.352373 -0.335619 -0.320462 -0.319369 -0.316720 -0.307812 -0.305423 -0.289133 -0.286972 -0.281921 -0.278257 -0.262096 -0.251068 -0.244889 -0.216739 -0.205703 -0.016138 0.044891 0.082175 0.091628 0.099318 0.107457 0.112904 0.115562 0.116980 0.118697 0.125795 0.129636 0.131240 0.141289 0.147613 0.154439 0.158340 0.169029 0.171383 0.176530 0.181027 0.187659 0.193511 0.195897 0.199597 0.201616 0.204559 0.209054 0.215238 0.220093 0.223338 0.226948 0.236310 0.244501 0.259458 0.266207 0.268470 0.286528 0.291181 0.305378 0.309543 0.314255 0.315979 0.321847 0.326174 0.343835 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0.07859 0.09667 -0.43898 0.25222 -0.15323 0.14590 0.01270 0.09429 0.14881 0.01890 0.22074 -0.01281 -0.05901 -0.04026 0.03610 -0.01112 -0.01340 0.12948 0.05920 -0.00329 -0.00367 0.00479 0.00694 0.01143 0.01554 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|16 H 1S|2S|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 1.13246 0.85921 0.95617 0.90751 0.96408 1.24348 1.18768 0.17863 0.43482 0.39759 1.15987 0.83019 0.88475 0.81477 0.92863 0.94258 1.01921 0.06953 0.21769 0.25622 1.17433 0.81415 0.72366 0.55053 0.85451 0.85969 0.89994 0.00392 -0.02482 0.10875 1.17431 0.81419 0.72130 0.64069 0.86545 0.89053 0.89728 0.08635 0.17386 0.17629 1.17430 0.81421 0.72183 0.63688 0.90384 0.86881 0.88501 0.16016 0.11387 0.16642 1.17431 0.81424 0.72253 0.62764 0.89038 0.86848 0.89263 0.14492 0.08841 0.18041 1.17430 0.81425 0.72274 0.62889 0.85853 0.89378 0.89997 0.07103 0.15896 0.18418 1.17423 0.81410 0.72281 0.68802 0.85193 0.91390 0.92450 0.07631 0.18521 0.18252 1.17431 0.81428 0.72368 0.62120 0.88083 0.86131 0.90805 0.13295 0.07809 0.18812 1.17447 0.81393 0.73870 0.49859 0.78286 0.88308 0.86349 -0.00242 0.02829 0.02625 1.17463 0.81388 0.79782 0.31513 0.87501 0.80775 0.79065 -0.05137 0.16222 0.14729 1.17445 0.81405 0.74624 0.65140 0.75783 0.90900 0.90836 0.09255 0.17682 0.14973 1.17426 0.81426 0.72729 0.69460 0.91743 0.85896 0.92948 0.21749 0.13196 0.25386 1.17426 0.81426 0.72741 0.69461 0.90346 0.91848 0.88378 0.19765 0.23463 0.17018 0.51344 0.26446 0.51315 0.29958 0.51516 0.29189 0.51407 0.25201 0.51317 0.30934 0.51528 0.28977 0.51345 0.29269 0.51311 0.29124 0.51520 0.28973 0.50696 0.25990 0.50740 0.25862 0.51543 0.28733 0.51342 0.30066 0.51558 0.25909 0.51560 0.25923 0.50889 0.25701 0.51054 0.26397 0.50984 0.28604 0.50980 0.28622 0.51062 0.26397 0.50894 0.25693 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 O N 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 -0.261624 -0.123440 0.035357 -0.440260 -0.445325 -0.403955 -0.406639 -0.533535 -0.382828 0.192759 0.166977 -0.380424 -0.719588 -0.718734 0.222097 0.187278 0.192948 0.233921 0.177485 0.194949 0.193857 0.195657 0.195067 0.233135 0.233973 0.197245 0.185920 0.225325 0.225164 0.234101 0.225489 0.204125 0.203983 0.225409 0.234130 0.00000 4.28009283e-01 -4.00987058e-02 -2.77770815e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0879 -0.1019 -0.0706 1.0949 -77.0016 -87.2463 -89.3211 -2.1903 0.8260 2.2996 7.5214 -2.7233 -4.7981 -2.1903 0.8260 2.2996 51.3862 8.7248 12.0250 0.5440 -0.2304 -1.1078 -4.3564 -4.1731 6.4660 5.1302 -4094.8224 -723.6525 -485.2877 10.0639 68.6294 13.7486 66.4515 102.2422 65.8278 -832.3757 -787.7607 -208.3672 23.5026 39.1764 -9.6604 0 -599.0388149 2.938E-9 3.331E-5 5.5919559,-2.0247166,-3.5672393,-1.6284465,0.6140917,1.7097248 C01 [X(C12H21N1O1)] 0.4280093 -0.0400987 -0.0277771 @ 0.000118577 0.000073598 -0.000088721 0.000041189 0.000069286 -0.000051527 0.000024165 0.000074564 -0.000007037 -0.000001639 -0.000021597 0.000006838 -0.000012742 -0.000018005 -0.000006247 0.000004414 0.000015926 0.000001669 0.000008998 -0.000004441 0.000001232 -0.000036110 -0.000047288 0.000021013 -0.000012470 -0.000022304 -0.000007431 0.000017914 0.000029348 0.000008367 -0.000124514 -0.000130907 0.000155042 -0.000051965 0.000011791 0.000011994 0.000015801 -0.000056825 -0.000012133 -0.000020925 -0.000014858 -0.000013417 -0.000004293 -0.000005710 -0.000000288 -0.000000472 0.000004528 0.000005823 0.000001556 0.000003105 0.000002419 0.000001722 -0.000003360 -0.000003279 0.000000252 0.000006246 -0.000002208 0.000001813 -0.000003776 0.000001470 0.000002958 -0.000006694 0.000002557 -0.000003375 -0.000000784 -0.000005441 0.000002021 0.000000445 -0.000006511 0.000013556 0.000016254 -0.000016464 0.000011168 0.000021196 -0.000009619 0.000001886 0.000005145 -0.000001879 0.000003275 0.000004991 -0.000000681 0.000004026 0.000000244 0.000000797 -0.000002185 -0.000008436 0.000004255 -0.000004809 0.000009801 0.000002234 0.000000513 0.000005554 0.000001026 -0.000003783 0.000004812 -0.000002996 -0.000002877 -0.000002654 0.000000519 0.000004895 -0.000001606 0.000007965 0.000001459 -0.000007589 0.000000660 174.13449999999995 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000293674 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16280.inp" -scrdir="/scratch/" chk=000293674-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 000293674 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000078 0.072217 0.029271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.175336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.6912503707 182 420 182 54 54 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 35 35 35 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331937 0.000000 3.836074 2.991643 0.000000 5.002383 4.475293 1.550363 0.000000 4.391525 3.377294 1.550667 2.545926 0.000000 6.353207 5.417820 2.565083 1.547173 2.982017 0.000000 5.882576 4.549769 2.564007 2.980666 1.547189 2.550990 0.000000 2.459863 2.529586 1.547050 2.543474 2.567002 3.928199 3.942705 0.000000 6.701543 5.638126 3.003746 2.556423 2.556531 1.547564 1.547217 4.432501 0.000000 2.438898 1.514270 4.476190 5.945618 4.744047 6.931297 5.929376 3.768640 7.103786 0.000000 1.426229 1.302602 2.565296 3.897353 3.193206 5.117196 4.601452 1.504168 5.458345 2.286348 0.000000 1.498505 2.436572 4.880379 6.210177 5.266032 7.436449 6.665695 3.724912 7.691799 1.575279 2.324999 0.000000 3.535024 2.485964 5.216924 6.760872 5.025273 7.571872 6.068089 4.745591 7.437692 1.544130 3.362325 2.587045 0.000000 3.536213 2.484702 5.324171 6.692899 5.823249 7.599538 6.842934 4.724228 7.952711 1.544308 3.360184 2.585017 2.545966 0.000000 4.099396 2.707611 1.109763 2.174549 2.162953 2.813690 2.802870 2.162836 3.374783 4.208276 2.708020 4.899391 4.999403 4.786389 0.000000 5.125705 5.017762 2.183213 1.111396 2.824941 2.181359 3.393625 2.763385 2.836877 6.415508 4.229156 6.460025 7.181550 7.323317 3.090986 0.000000 5.101134 4.726679 2.191426 1.109040 3.509583 2.190357 3.987610 2.770854 3.516925 6.136949 4.095951 6.322861 7.152941 6.693494 2.508350 1.782024 0.000000 4.020591 2.748843 2.183071 3.502539 1.105623 3.983754 2.190216 2.799856 3.515209 3.956859 2.862917 4.626792 4.020822 5.111399 2.481369 3.830575 4.346671 0.000000 4.507434 4.028085 2.180330 2.818763 1.111713 3.388375 2.181302 2.784332 2.832460 5.275339 3.563648 5.521777 5.508499 6.506869 3.080582 2.642381 3.829920 1.787430 0.000000 7.187083 6.433488 3.523425 2.190251 3.987130 1.107658 3.513803 4.728825 2.193143 7.941935 6.030443 8.354382 8.638809 8.584751 3.824542 2.502122 2.527570 5.032324 4.213848 0.000000 6.572423 5.330543 2.841635 2.179367 3.394207 1.109881 2.829909 4.255671 2.179028 6.827714 5.248513 7.511898 7.494444 7.295327 2.637211 3.093572 2.500477 4.216597 4.071481 1.780505 0.000000 6.097275 4.402901 2.839988 3.393141 2.178731 2.831846 1.109703 4.268493 2.180614 5.759519 4.723347 6.714136 5.896992 6.466490 2.624575 4.075824 4.221575 2.497258 3.093332 3.842740 2.658668 0.000000 6.466733 5.158189 3.522266 3.986109 2.189495 3.513718 1.107606 4.749698 2.192611 6.407732 5.272982 7.157311 6.291456 7.418073 3.810985 4.220301 5.036118 2.530656 2.504153 4.358962 3.840338 1.779492 0.000000 2.767650 3.148619 2.191159 2.671816 3.517679 4.152179 4.741215 1.109872 4.983044 4.265871 2.120351 4.070203 5.465857 4.960278 2.592743 2.922829 2.438374 3.851731 3.737658 4.789383 4.412604 4.991926 5.647333 0.000000 2.607497 3.283817 2.197267 2.893127 2.762517 4.299370 4.212116 1.108262 4.617229 4.340637 2.129541 4.006834 5.154432 5.486196 3.088119 2.668845 3.265484 3.060806 2.519161 4.993705 4.859116 4.777720 4.865367 1.767551 0.000000 7.737243 6.505702 4.007715 3.517014 3.518392 2.192082 2.193875 5.487424 1.107620 7.958739 6.451428 8.660932 8.212669 8.727165 4.197018 3.846463 4.357922 4.358748 3.843986 2.536105 2.499829 2.503939 2.538442 6.006907 5.719407 0.000000 6.857708 6.120007 3.416512 2.836867 2.836674 2.180201 2.180483 4.624493 1.110217 7.545697 5.755663 7.951877 7.849910 8.537299 4.062141 2.665426 3.845041 3.844525 2.660075 2.502626 3.091794 3.093258 2.503126 5.195730 4.542805 1.781189 0.000000 2.110626 3.190196 5.587661 6.814901 6.173437 8.094091 7.559852 4.353765 8.505152 2.250703 3.054176 1.103409 3.389356 2.619058 5.527210 7.094914 6.762608 5.605894 6.457433 8.963798 8.112197 7.554297 8.127981 4.441542 4.695429 9.475942 8.795485 0.000000 2.110004 3.193871 5.519627 6.866852 5.657598 8.080421 7.078654 4.373861 8.172100 2.251176 3.058856 1.103198 2.623148 3.386217 5.663960 6.995408 7.093231 4.938455 5.763737 9.005423 8.244987 7.220156 7.426566 4.848210 4.423481 9.148215 8.332654 1.809505 0.000000 4.341272 2.721844 5.257036 6.796192 4.963630 7.402184 5.760404 5.098965 7.193447 2.183750 3.844862 3.540351 1.103707 2.793686 4.877749 7.332749 7.231469 3.927633 5.603571 8.498315 7.208331 5.424617 5.941083 5.851269 5.627144 7.852858 7.719292 4.292202 3.708132 0.000000 3.455566 2.744217 5.036783 6.560143 4.604124 7.379555 5.706659 4.563351 7.088819 2.195658 3.330356 2.799216 1.104754 3.511501 5.037020 6.836331 7.080617 3.576460 4.905880 8.431440 7.450622 5.716822 5.803838 5.421886 4.756763 7.895772 7.368077 3.788819 2.541792 1.787000 0.000000 4.138610 3.458925 6.281162 7.816333 6.114752 8.665719 7.164224 5.696128 8.541676 2.195580 4.251429 2.895094 1.106269 2.801149 6.057170 8.214067 8.162445 5.106166 6.547637 9.727207 8.576118 6.982814 7.348944 6.343107 6.057581 9.313376 8.937186 3.469307 2.705068 1.793427 1.795159 0.000000 4.136805 3.457966 6.372006 7.755498 6.800153 8.690390 7.846450 5.676354 9.003925 2.195598 4.248183 2.890428 2.803586 1.106285 5.878747 8.339817 7.752679 6.021722 7.424909 9.677863 8.399155 7.481933 8.355586 5.900942 6.346520 9.780830 9.559757 2.698701 3.462329 3.157581 3.819311 2.603896 0.000000 3.457282 2.739081 5.221617 6.435556 5.999188 7.423652 7.046443 4.522241 7.985398 2.195083 3.324246 2.797158 3.510969 1.104703 4.664381 7.085856 6.259567 5.461034 6.677135 8.331851 7.099033 6.684966 7.752083 4.509659 5.352801 8.786376 8.574695 2.536987 3.785762 3.804096 4.363119 3.818392 1.795139 0.000000 4.344260 2.723515 5.369051 6.731656 5.785327 7.435085 6.587029 5.082350 7.736654 2.184480 3.845918 3.539423 2.792349 1.103667 4.659718 7.477827 6.774217 5.056856 6.605104 8.446739 7.001938 6.051388 7.143411 5.378024 5.940491 8.401374 8.431636 3.704468 4.290398 2.585593 3.804903 3.151001 1.793759 1.786798 0.000000 C12H21NO 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,9,6,7,4,5,8,12,3,11,10,2,1/E:(1,2)(4,5)(6,7)/CRV:11.3,13.2/rA:35ON2CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s2;s1s2s8;s1s10;s10;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4456595 0.3143319 0.2908548 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= 8001 NPrTT= 39697 LenC2= 7371 LenP2D= 24402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.80D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.696515174889 -598.754063186173 -0.057548011284 -598.964601913490 -0.210538727317 -598.264540288042 0.700061625448 -598.951547271724 -0.687006983682 -599.038511641805 -0.086964370081 -599.038712915839 -0.000201274034 -599.038846325694 -0.000133409854 -599.038856757736 -0.000010432042 -599.038664036467 0.000192721269 -599.038664684515 -0.000000648048 -599.038664637784 0.000000046731 -599.038664797850 -0.000000160067 -599.038664821152 -0.000000023301 -599.038664822942 -0.000000001790 -599.038664823085 -0.000000000143 -599.038664823086 -0.000000000001 -599.038664823100 -0.000000000013 -599.038664823 18 5.958989609485e+02 -3.254527521834e+03 1.128898645692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 402653184 MDV= 263863170 LenX= 263863170 LenY= 263829605 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743849. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.91D-15 1.00D-09 XBig12= 1.44D+02 6.22D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.91D-15 1.00D-09 XBig12= 8.03D+01 3.61D+00. 105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 1.41D-01 6.63D-02. 105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 4.29D-05 5.31D-04. 46 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 3.30D-09 6.44D-06. 4 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 1.55D-13 3.80D-08. 1 vectors produced by pass 6 Test12= 6.91D-15 1.00D-09 XBig12= 1.56D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 471 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.860 -4.649 128.009 0.633 2.028 113.249 219.934 -9.503 225.498 -0.401 22.203 198.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.800S 2018-04-27T13:02:07.000+02:00 -18.78707 -13.98042 -9.97891 -9.94720 -9.94552 -9.90267 -9.89180 -9.88638 -9.88636 -9.88246 -9.88193 -9.88032 -9.87886 -9.87542 -0.97566 -0.82242 -0.75055 -0.72672 -0.68612 -0.65578 -0.63782 -0.62202 -0.60706 -0.53673 -0.52717 -0.51877 -0.48591 -0.48027 -0.42997 -0.42206 -0.41491 -0.40081 -0.39455 -0.38361 -0.37461 -0.36967 -0.35883 -0.35786 -0.35237 -0.33562 -0.32046 -0.31938 -0.31672 -0.30781 -0.30542 -0.28913 -0.28698 -0.28192 -0.27826 -0.26210 -0.25107 -0.24489 -0.21674 -0.20571 -0.01614 0.04489 0.08217 0.09164 0.09933 0.10745 0.11290 0.11556 0.11698 0.11871 0.12580 0.12964 0.13124 0.14131 0.14762 0.15444 0.15834 0.16904 0.17139 0.17653 0.18101 0.18766 0.19351 0.19589 0.19960 0.20162 0.20456 0.20906 0.21524 0.22009 0.22334 0.22695 0.23631 0.24450 0.25946 0.26621 0.26847 0.28653 0.29119 0.30538 0.30955 0.31426 0.31598 0.32185 0.32618 0.34385 0.34735 0.35333 0.35963 0.36700 0.37548 0.38840 0.39457 0.39570 0.42001 0.42391 0.43177 0.43586 0.46095 0.47402 0.47762 0.49384 0.49564 0.49953 0.52073 0.52547 0.53521 0.54680 0.59111 0.62469 0.64637 0.68662 0.70280 0.72427 0.75933 0.76783 0.79203 0.83654 0.85291 0.85999 0.88637 0.91568 0.94033 0.94839 0.95621 0.96583 0.97992 1.01675 1.02952 1.04803 1.05943 1.07246 1.08217 1.09522 1.10828 1.11452 1.12484 1.13534 1.14755 1.16368 1.16595 1.18205 1.20217 1.23649 1.24682 1.26579 1.27580 1.33012 1.34707 1.41501 1.46933 1.47387 1.50950 1.78074 22.42969 22.49520 22.52090 22.59219 22.60218 22.61806 22.64000 22.66046 22.67809 22.68376 22.70144 22.70627 31.56457 41.54709 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 O N 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 -0.261596 -0.123385 0.035303 -0.439974 -0.445357 -0.404066 -0.406372 -0.533433 -0.382884 0.192766 0.166857 -0.380484 -0.719463 -0.718734 0.222120 0.187176 0.192925 0.233919 0.177423 0.194954 0.193822 0.195554 0.195040 0.233138 0.233954 0.197264 0.185890 0.225348 0.225178 0.234056 0.225464 0.204084 0.203981 0.225414 0.234117 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 O N C C C C C C C C C C C C -0.261596 -0.123385 0.257424 -0.059873 -0.034015 -0.015289 -0.015779 -0.066342 0.000270 0.192766 0.166857 0.070043 -0.055859 -0.055222 0.00000 -4.28926816e-01 3.40579610e-02 -2.00950359e-02 1.61860117e+02 -4.64853107e+00 1.28008714e+02 6.32564146e-01 2.02772057e+00 1.13248820e+02 -31.1131 -15.5641 -7.0062 -0.0001 0.0002 0.0006 21.0574 32.8175 51.2710 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 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 13.4792 31.0654 51.0226 64.1561 136.5306 158.4322 204.9924 218.0498 237.9822 254.9656 273.0189 311.8233 319.8365 328.6211 389.9200 416.5480 427.1325 432.8950 459.3709 554.6271 589.2819 593.0722 682.3447 773.5540 786.2710 796.0446 837.7001 844.1498 858.2857 867.5855 897.3331 913.6830 919.7645 924.5892 936.5848 946.7913 962.9747 970.3595 1011.1013 1048.8615 1055.7984 1076.7403 1090.5047 1109.2667 1114.3632 1139.0173 1144.3954 1168.7855 1174.4687 1206.6724 1233.3747 1244.1838 1249.1458 1258.8719 1266.4251 1283.6772 1314.0035 1315.4390 1332.9686 1335.5234 1339.2101 1341.3726 1353.5266 1365.6126 1376.1937 1393.7657 1444.8037 1452.4314 1460.5502 1461.6219 1463.7421 1466.0751 1468.6677 1470.3603 1475.8958 1476.2066 1488.4233 1634.4892 2948.1093 2950.6399 2962.6694 2964.3384 2967.4148 2970.7449 2979.3753 2979.7379 2982.9669 3011.9671 3017.2706 3023.1919 3024.6659 3027.1334 3036.0991 3044.8294 3075.4313 3080.5589 3082.6336 3093.5851 3096.0931 2.9136 3.4528 3.2202 3.7310 2.8857 2.8833 1.0871 1.8024 1.3469 2.5358 2.3284 1.7936 2.2321 2.4198 2.3042 2.3066 2.6630 2.8576 2.2659 1.9624 4.0170 4.5003 4.4562 2.3389 1.6221 5.2719 1.5797 2.4511 3.0091 3.8617 1.5233 2.3537 1.6846 4.0311 1.9429 1.2601 2.4686 2.0352 1.3612 1.9314 1.1445 1.4658 2.8101 2.2833 2.1128 1.8778 1.2579 2.3412 1.4901 1.4826 2.3059 2.4290 1.3101 1.2855 1.2803 1.3143 1.2911 1.3637 1.3777 1.4682 1.4794 1.4960 1.6274 1.6237 1.2173 1.2062 1.0983 1.0497 1.0874 1.0910 1.0899 1.0488 1.0801 1.0603 1.0753 1.0955 1.0627 9.5641 1.0624 1.0662 1.0602 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