Gaussian 09 GINC-KIMIK2034 CBGUSER 000229904 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,11,8,9,4,6,12,10,15,3,16,13,7,5,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:38O1CCCC3CC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s1s15;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19192.inp" -scrdir="/scratch/" chk=000229904.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229904 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 3 5 8 9 4 17 18 6 19 20 7 10 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 15 34 35 36 16 37 38 1.2149 1.5515 1.5283 1.543 1.5415 1.5301 1.1047 1.1069 1.5328 1.1078 1.1057 1.3462 1.4771 1.5059 1.1086 1.1109 1.4985 1.0949 1.0946 1.0945 1.0955 1.0937 1.0952 1.3391 1.0933 1.0983 1.0998 1.0973 1.4743 1.0944 1.4954 1.3471 1.1001 1.0989 1.1006 1.4714 1.0941 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 8 2 2 2 4 4 17 3 3 3 6 6 19 2 2 7 4 4 4 7 7 21 5 5 6 2 2 2 23 23 24 2 2 2 26 26 27 5 5 12 7 7 7 30 30 31 10 10 13 12 12 14 13 13 13 34 34 35 13 13 16 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 8 9 8 9 9 4 17 18 17 18 18 6 19 20 19 20 20 7 10 10 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 14 15 15 34 35 36 35 36 36 16 37 37 15 38 38 110.6411 108.0582 109.9557 110.3315 108.4585 109.3872 111.6604 109.8347 109.5165 110.2354 109.4926 105.9369 110.4206 110.011 110.2694 109.8932 110.091 106.0673 123.5854 114.9499 121.461 112.8071 109.6563 109.8297 110.1172 108.4817 105.6968 123.1746 122.7881 114.0345 111.1968 111.3887 111.6952 107.6357 106.9766 107.7262 111.0878 111.5366 111.4005 107.7637 107.2471 107.6009 123.2324 114.3949 122.3727 112.9736 110.5295 112.1225 106.6876 106.8382 107.3607 124.1895 120.8655 114.9328 116.3206 119.945 123.7344 111.4953 113.2 110.825 106.9834 107.0074 107.0042 125.2762 120.904 113.8171 122.4399 120.8303 116.7294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 7 7 4 4 21 21 22 22 5 5 5 6 6 6 5 5 29 29 10 10 33 33 12 12 12 15 15 15 12 12 14 14 13 13 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 4 17 18 4 17 18 4 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 6 11 6 11 12 29 12 29 5 11 5 11 5 11 30 31 32 30 31 32 13 33 13 33 14 15 14 15 34 35 36 34 35 36 16 37 16 37 1 38 1 38 -45.3794 -167.9869 76.0662 -166.266 71.1265 -44.8204 74.4042 -48.2033 -164.1502 16.4326 -164.2595 135.9596 -44.7325 -104.2461 75.0618 -52.9464 67.1117 -172.3747 -174.0255 -53.9675 66.5461 66.7426 -173.1994 -52.6857 -61.2352 59.0111 179.2641 59.8672 -179.8865 -59.6335 -179.7498 -59.5035 60.7495 61.0847 -60.382 -177.0288 -176.5373 61.996 -54.6508 -60.3748 178.1585 61.5116 -45.028 -168.1486 76.1168 76.5085 -46.6121 -162.3466 -167.0197 69.8597 -45.8748 -2.0545 178.5948 178.6811 -0.6696 -96.7744 83.3294 82.5497 -97.3465 16.4804 -164.1173 139.3442 -41.2535 -105.4278 73.9745 20.3885 -99.07 141.1831 -159.0165 81.5251 -38.2218 -179.5674 -0.9063 0.3207 178.9818 -43.0164 137.0707 138.251 -41.6619 -41.8839 -162.5703 77.2024 138.0253 17.339 -102.8884 179.7163 -0.9212 -0.1898 179.1727 174.4892 -5.7301 -4.9128 174.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 49230 LenC2= 8996 LenP2D= 29430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.88D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00203 0.00276 0.00280 0.00500 0.00612 0.00695 0.00876 0.01100 0.01153 0.01416 0.01517 0.01818 0.02001 0.02039 0.02391 0.02763 0.02975 0.03006 0.03480 0.04398 0.04712 0.04830 0.05199 0.05226 0.05396 0.05475 0.05596 0.05803 0.05937 0.06687 0.06859 0.06896 0.07098 0.07366 0.07413 0.07738 0.07820 0.08325 0.09681 0.09928 0.12082 0.13656 0.15530 0.15650 0.15816 0.15927 0.15998 0.16000 0.16000 0.16002 0.16004 0.16013 0.16025 0.16031 0.16080 0.16186 0.16257 0.16338 0.16846 0.19106 0.21722 0.21960 0.22502 0.23061 0.23482 0.24738 0.25613 0.26380 0.27028 0.28225 0.28511 0.28591 0.29015 0.30158 0.31571 0.32561 0.32633 0.32779 0.32913 0.32982 0.33047 0.33100 0.33175 0.33261 0.33606 0.33671 0.33737 0.33784 0.33847 0.33921 0.34063 0.34209 0.34236 0.34248 0.34293 0.34346 0.34374 0.34539 0.34777 0.35519 0.36440 0.36802 0.40638 0.56222 0.57450 0.59347 0.91185 RFO step: Lambda=-5.32322652D-08. 1 2 3 0.00104562 0.00000113 0.00000000 0.00000108 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.40192 2.94274 2.94516 2.94776 2.94469 2.90615 2.09268 2.09715 2.90614 2.09214 2.09062 2.61684 2.78325 2.87890 2.09725 2.10235 2.87143 2.09065 2.08944 2.08781 2.08795 2.09140 2.08891 2.60618 2.07524 2.08227 2.09580 2.09251 2.76353 2.07331 2.87258 2.62634 2.09078 2.07833 2.08961 2.75965 2.07742 2.11094 1.94528 1.86601 1.91642 1.93652 1.90433 1.89443 1.96734 1.89348 1.90308 1.93708 1.89462 1.86527 1.89893 1.92421 1.93231 1.91775 1.92479 1.86588 2.13113 2.00182 2.15017 1.98401 1.93277 1.91688 1.89049 1.89700 1.83647 2.13768 2.17605 1.96880 1.90808 1.94212 1.96865 1.88364 1.86496 1.89299 1.94491 1.92699 1.93830 1.88938 1.87488 1.88726 2.22823 2.01416 2.03919 1.97214 1.94877 1.91119 1.87974 1.89380 1.85363 2.18598 2.07960 2.01701 2.07173 2.05922 2.15223 1.92961 1.96812 1.93014 1.87965 1.86956 1.88310 2.21747 2.07224 1.99348 2.15069 2.08654 2.04596 -0.74240 -2.89487 1.36289 -2.86140 1.26932 -0.75610 1.36986 -0.78261 -2.80803 0.14464 -2.98431 2.22210 -0.90685 -1.97466 1.17957 -0.83590 1.24303 -2.90811 -2.96042 -0.88149 1.25055 1.23042 -2.97383 -0.84179 -1.00789 1.09241 -3.09748 1.12886 -3.05403 -0.96073 -3.04203 -0.94173 1.15157 1.09372 -1.01046 -3.07156 -3.06144 1.11756 -0.94353 -1.01641 -3.12060 1.10150 -0.82773 -2.96063 1.30173 1.28043 -0.85246 -2.87329 -2.95023 1.20006 -0.82076 0.09667 -3.00317 -3.05865 0.12470 -2.53903 0.53921 0.61536 -2.58958 0.26004 -2.91880 2.41614 -0.76270 -1.88040 1.22394 0.36353 -1.75868 2.47663 -2.73985 1.42112 -0.62675 3.13410 0.03124 0.05664 -3.04622 0.03083 -3.11363 3.13493 -0.00953 -1.04091 3.13693 1.02678 2.10372 -0.00163 -2.11178 -3.13914 0.00219 -0.00056 3.14078 -3.13946 0.00231 0.00238 -3.13903 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00011 0.00004 0.00000 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00001 0.00003 0.00011 0.00005 -0.00003 -0.00001 0.00010 -0.00005 0.00002 0.00009 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00008 -0.00007 0.00005 0.00017 -0.00006 -0.00006 -0.00002 0.00004 -0.00004 -0.00005 0.00004 -0.00003 0.00005 0.00002 0.00002 0.00000 0.00005 -0.00006 -0.00002 -0.00004 0.00013 -0.00009 0.00007 0.00005 0.00002 -0.00015 0.00000 0.00000 0.00006 -0.00013 0.00007 0.00002 0.00000 -0.00004 -0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00016 0.00009 0.00002 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0.00021 -0.00019 0.00007 -0.00010 0.00017 -0.00001 -0.00007 0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00006 -0.00007 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00010 -0.00006 0.00015 0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00005 0.00002 -0.00007 -0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00006 -0.00003 0.00008 -0.00008 0.00011 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00009 0.00012 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00009 0.00003 0.00005 -0.00014 0.00008 0.00006 -0.00008 0.00002 0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00006 0.00001 0.00001 -0.00003 0.00002 0.00004 0.00009 0.00007 0.00016 0.00021 0.00019 0.00015 0.00020 0.00018 -0.00041 -0.00009 -0.00053 -0.00020 -0.00038 -0.00005 -0.00031 -0.00029 -0.00031 -0.00022 -0.00020 -0.00022 -0.00042 -0.00040 -0.00042 0.00013 0.00010 0.00010 0.00014 0.00012 0.00011 0.00021 0.00018 0.00018 0.00025 0.00023 0.00021 0.00020 0.00017 0.00016 0.00025 0.00022 0.00021 -0.00018 -0.00001 -0.00002 -0.00020 -0.00003 -0.00004 -0.00013 0.00004 0.00004 0.00051 0.00056 0.00015 0.00020 -0.00033 -0.00064 0.00001 -0.00031 -0.00020 -0.00024 -0.00033 -0.00037 -0.00034 -0.00038 -0.00049 -0.00053 -0.00048 -0.00045 -0.00049 -0.00044 -0.00042 -0.00023 -0.00011 0.00008 -0.00043 -0.00006 -0.00061 -0.00025 -0.00140 -0.00135 -0.00145 -0.00179 -0.00173 -0.00184 0.00004 0.00001 0.00042 0.00039 0.00003 0.00013 0.00005 0.00015 -0.00007 -0.00007 0.00007 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00016 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00010 0.00006 -0.00005 0.00000 0.00009 -0.00007 0.00003 0.00008 0.00006 0.00001 -0.00001 -0.00002 0.00006 0.00001 0.00006 -0.00008 0.00000 0.00006 -0.00012 0.00009 0.00006 -0.00002 -0.00005 -0.00005 0.00003 0.00001 0.00006 -0.00005 0.00000 -0.00002 0.00011 -0.00006 0.00001 -0.00007 0.00015 -0.00008 0.00001 0.00002 0.00010 -0.00023 0.00011 -0.00002 0.00005 -0.00011 0.00006 0.00005 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00013 0.00007 0.00001 0.00003 -0.00012 0.00029 -0.00018 -0.00003 0.00015 -0.00017 0.00012 0.00001 -0.00009 -0.00014 -0.00007 0.00021 -0.00003 -0.00001 0.00004 -0.00023 -0.00008 0.00013 0.00016 0.00010 -0.00007 0.00000 -0.00005 0.00005 0.00006 0.00006 -0.00012 -0.00023 -0.00023 -0.00026 -0.00003 -0.00003 -0.00005 -0.00013 -0.00013 -0.00016 -0.00029 -0.00007 -0.00043 -0.00021 -0.00037 -0.00015 -0.00056 -0.00055 -0.00063 -0.00038 -0.00037 -0.00045 -0.00046 -0.00045 -0.00053 -0.00063 -0.00053 -0.00056 -0.00064 -0.00054 -0.00057 -0.00070 -0.00059 -0.00062 0.00024 0.00013 0.00013 0.00019 0.00009 0.00008 0.00030 0.00019 0.00019 0.00029 0.00057 0.00052 0.00033 0.00061 0.00056 0.00038 0.00065 0.00061 0.00083 0.00089 0.00059 0.00065 0.00021 -0.00001 0.00044 0.00022 -0.00080 -0.00086 -0.00093 -0.00099 -0.00101 -0.00108 -0.00185 -0.00210 -0.00198 -0.00179 -0.00204 -0.00192 0.00021 0.00012 0.00042 0.00033 -0.00051 -0.00013 -0.00043 -0.00005 -0.00275 -0.00274 -0.00269 -0.00316 -0.00315 -0.00310 0.00033 0.00020 0.00073 0.00061 -0.00017 0.00020 -0.00005 0.00032 2.40185 2.94267 2.94523 2.94777 2.94470 2.90613 2.09268 2.09716 2.90616 2.09214 2.09061 2.61687 2.78309 2.87887 2.09727 2.10235 2.87145 2.09068 2.08946 2.08781 2.08795 2.09141 2.08892 2.60627 2.07530 2.08223 2.09580 2.09260 2.76346 2.07334 2.87266 2.62640 2.09079 2.07832 2.08959 2.75970 2.07742 2.11100 1.94520 1.86601 1.91648 1.93639 1.90442 1.89449 1.96732 1.89343 1.90303 1.93712 1.89463 1.86534 1.89888 1.92422 1.93229 1.91786 1.92474 1.86588 2.13106 2.00197 2.15008 1.98403 1.93279 1.91698 1.89026 1.89711 1.83645 2.13773 2.17594 1.96886 1.90813 1.94211 1.96861 1.88363 1.86501 1.89295 1.94491 1.92701 1.93817 1.88945 1.87489 1.88729 2.22811 2.01444 2.03901 1.97212 1.94892 1.91102 1.87986 1.89380 1.85354 2.18584 2.07953 2.01723 2.07170 2.05922 2.15227 1.92938 1.96804 1.93027 1.87982 1.86965 1.88304 2.21747 2.07219 1.99353 2.15076 2.08660 2.04583 -0.74264 -2.89510 1.36264 -2.86143 1.26929 -0.75615 1.36973 -0.78274 -2.80819 0.14435 -2.98438 2.22167 -0.90706 -1.97504 1.17942 -0.83646 1.24248 -2.90874 -2.96081 -0.88186 1.25009 1.22996 -2.97428 -0.84232 -1.00851 1.09188 -3.09803 1.12822 -3.05457 -0.96130 -3.04272 -0.94233 1.15094 1.09397 -1.01033 -3.07143 -3.06124 1.11765 -0.94345 -1.01611 -3.12041 1.10168 -0.82744 -2.96006 1.30225 1.28077 -0.85185 -2.87273 -2.94985 1.20072 -0.82015 0.09749 -3.00227 -3.05807 0.12535 -2.53882 0.53921 0.61580 -2.58936 0.25925 -2.91966 2.41522 -0.76369 -1.88142 1.22286 0.36168 -1.76079 2.47465 -2.74164 1.41908 -0.62867 3.13432 0.03136 0.05706 -3.04590 0.03031 -3.11376 3.13450 -0.00958 -1.04365 3.13419 1.02409 2.10056 -0.00478 -2.11488 -3.13881 0.00239 0.00017 3.14138 -3.13963 0.00251 0.00234 -3.13871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.005114 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.789998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 3 5 8 9 4 17 18 6 19 20 7 10 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 15 34 35 36 16 37 38 1.271 1.5572 1.5585 1.5599 1.5583 1.5379 1.1074 1.1098 1.5379 1.1071 1.1063 1.3848 1.4728 1.5234 1.1098 1.1125 1.5195 1.1063 1.1057 1.1048 1.1049 1.1067 1.1054 1.3791 1.0982 1.1019 1.109 1.1073 1.4624 1.0971 1.5201 1.3898 1.1064 1.0998 1.1058 1.4603 1.0993 1.1171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 8 2 2 2 4 4 17 3 3 3 6 6 19 2 2 7 4 4 4 7 7 21 5 5 6 2 2 2 23 23 24 2 2 2 26 26 27 5 5 12 7 7 7 30 30 31 10 10 13 12 12 14 13 13 13 34 34 35 13 13 16 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 5 8 9 8 9 9 4 17 18 17 18 18 6 19 20 19 20 20 7 10 10 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 14 15 15 34 35 36 35 36 36 16 37 37 15 38 38 111.4564 106.9146 109.8025 110.9543 109.1103 108.5428 112.7202 108.4883 109.0382 110.9868 108.5537 106.8724 108.8005 110.2494 110.713 109.8792 110.2825 106.9068 122.1048 114.6956 123.1955 113.6756 110.7394 109.829 108.3172 108.69 105.2222 122.48 124.6785 112.8039 109.325 111.2752 112.7953 107.9248 106.8546 108.4603 111.4352 110.4081 111.0565 108.2533 107.4226 108.1321 127.6682 115.4026 116.8371 112.9956 111.6563 109.503 107.7012 108.5067 106.2053 125.2476 119.152 115.5664 118.7011 117.9848 123.3138 110.5587 112.7648 110.5886 107.6961 107.1177 107.8938 127.0517 118.7304 114.2179 123.2256 119.5497 117.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 10 10 2 2 7 7 4 4 21 21 22 22 5 5 5 6 6 6 5 5 29 29 10 10 33 33 12 12 12 15 15 15 12 12 14 14 13 13 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 4 17 18 4 17 18 4 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 6 11 6 11 12 29 12 29 5 11 5 11 5 11 30 31 32 30 31 32 13 33 13 33 14 15 14 15 34 35 36 34 35 36 16 37 16 37 1 38 1 -42.5367 -165.8639 78.088 -163.946 72.7268 -43.3213 78.4872 -44.84 -160.8881 8.2875 -170.9881 127.317 -51.9586 -113.1397 67.5847 -47.8934 71.2206 -166.6225 -169.6198 -50.5059 71.6511 70.4979 -170.3881 -48.2312 -57.7476 62.5905 -177.4723 64.6789 -174.983 -55.0458 -174.2953 -53.9572 65.98 62.6658 -57.8952 -175.9872 -175.4074 64.0316 -54.0604 -58.2359 -178.797 63.1111 -47.4256 -169.6315 74.5837 73.3634 -48.8426 -164.6273 -169.0354 68.7586 -47.0261 5.5386 -172.0688 -175.2479 7.1447 -145.4759 30.8947 35.2574 -148.3721 14.8993 -167.235 138.4348 -43.6995 -107.739 70.1267 20.8287 -100.7651 141.9005 -156.982 81.4243 -35.9102 179.571 1.7898 3.2453 -174.5358 1.7664 -178.398 179.6183 -0.5461 -59.6395 179.7329 58.8301 120.5342 -0.0935 -120.9962 -179.8594 0.1256 -0.0319 179.9532 -179.8779 0.1323 0.1365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 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0.000000 5.114791 5.108030 6.520323 7.236472 4.343343 6.707264 5.246787 4.705610 5.550160 2.968916 5.263862 2.856763 2.171552 1.105772 3.286292 3.869398 7.219852 6.605823 7.401727 8.275909 7.367803 7.053088 5.681717 4.603137 3.994415 6.224593 6.270037 4.839574 2.417373 4.392058 5.769996 6.073048 3.874029 1.779613 1.783150 0.000000 2.608450 6.342275 7.543064 7.423858 5.039425 6.595728 5.227988 6.973029 6.362677 4.003822 4.586797 2.624947 2.146832 3.545662 1.099322 2.158285 8.375455 7.982619 7.182969 8.463428 6.621516 7.267136 8.014075 7.123164 6.595752 6.323522 7.395487 5.700317 4.605095 3.996095 4.200311 5.517785 2.297147 4.189645 3.805257 4.191144 0.000000 2.064903 7.710247 9.165689 9.509687 6.716030 8.864259 7.363344 7.749950 7.674766 5.288776 6.962996 4.254447 2.811172 2.770535 2.207486 1.117061 9.869691 9.497826 9.362193 10.603812 9.174538 9.428671 8.724021 7.867506 6.996443 8.004834 8.496411 6.745963 5.224721 6.102973 6.932486 7.870248 4.711229 3.501453 2.006034 3.505960 3.138665 0.000000 1.0018175 0.2243295 0.1983506 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= 199 200 200 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 49230 LenC2= 8929 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.17D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.644484077521 -658.789617208354 -0.145133130833 -658.933763942201 -0.144146733847 -656.046021472457 2.887742469744 -658.763791281910 -2.717769809453 -659.034988631649 -0.271197349739 -659.045198055088 -0.010209423439 -659.047693437283 -0.002495382196 -659.048138610343 -0.000445173060 -659.048140579103 -0.000001968760 -659.048446274506 -0.000305695404 -659.048446659077 -0.000000384570 -659.048446639357 0.000000019720 -659.048446824481 -0.000000185124 -659.048446833799 -0.000000009318 -659.048446836365 -0.000000002566 -659.048446836531 -0.000000000166 -659.048446836567 -0.000000000036 -659.048446836548 0.000000000019 -659.048446837 19 6.563599281592e+02 -3.698907205520e+03 1.299676994791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86132370e+00 7.07565585e-01 4.09396674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057351380 -0.046423646 -0.019022386 -0.009519856 0.004362411 0.002319685 -0.001015138 0.000701104 0.000453713 -0.007240698 -0.002460917 -0.004074981 -0.000792419 0.011912094 -0.001436004 -0.007481261 -0.002090870 -0.002679809 -0.004598128 -0.015094820 0.001986245 0.001735717 0.001361260 -0.000374116 0.001719653 -0.000261873 -0.003191033 -0.017784065 0.000707153 0.009048886 0.009676917 -0.003247940 0.004979667 0.021396219 -0.001368248 -0.010681523 -0.019194372 0.011322956 0.002959939 0.005010377 0.012230374 0.007258509 0.022075874 -0.011110532 -0.010268438 -0.051643619 0.033351564 0.012804408 0.000411042 0.002479826 -0.001665666 0.000815420 -0.001360625 0.002000111 0.000469112 -0.000008410 0.000415619 -0.001074940 -0.000440913 0.000072186 0.001264189 -0.000891720 0.000772558 -0.000415168 -0.000892390 0.000345067 -0.005798139 0.004265988 -0.002727863 -0.001559290 -0.002423739 0.007116896 0.007060143 0.002751332 -0.000726320 -0.000922458 -0.004391592 -0.003847964 -0.005440536 0.006802959 -0.001171151 0.006109521 0.002053870 0.000279546 0.006576767 0.004343721 0.003345132 0.003092543 0.001829139 0.000624938 0.001211450 -0.004485456 -0.003988473 -0.004825013 -0.004320895 0.001852050 -0.003529858 -0.005233534 -0.000986932 -0.003149669 0.000243289 -0.001079819 0.001685028 -0.000018930 0.001318463 -0.001723357 0.000118104 0.004624945 -0.001642392 -0.002503583 -0.001078934 0.001689023 0.008193488 0.004422849 0.057351380 0.010953071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.071812908032 -659.071840574259 -0.000027666227 -659.071898711313 -0.000058137054 -659.071896326151 0.000002385161 -659.071899290181 -0.000002964030 -659.071899200692 0.000000089489 -659.071899321538 -0.000000120846 -659.071899324516 -0.000000002978 -659.071899324928 -0.000000000411 -659.071899325003 -0.000000000075 -659.071899325000 0.000000000003 -659.071899325 11 6.555065266985e+02 -3.662429904019e+03 1.281824792632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.741402 -9.966566 -9.941367 -9.923815 -9.922151 -9.917764 -9.913391 -9.913083 -9.905741 -9.905723 -9.904349 -9.897543 -9.895092 -9.895042 -9.890588 -9.885955 -0.926747 -0.782813 -0.760745 -0.721918 -0.711935 -0.673090 -0.648009 -0.629342 -0.620796 -0.613919 -0.581414 -0.541338 -0.520493 -0.498197 -0.482048 -0.459281 -0.437897 -0.420399 -0.416815 -0.402547 -0.397487 -0.387581 -0.384818 -0.383478 -0.364187 -0.362779 -0.357704 -0.353918 -0.347213 -0.340801 -0.333982 -0.330999 -0.330259 -0.320393 -0.314968 -0.309567 -0.305966 -0.288044 -0.281389 -0.273195 -0.265085 -0.235187 -0.191101 -0.186727 -0.107836 -0.036985 0.012015 0.036686 0.064975 0.071542 0.084537 0.090537 0.102785 0.106714 0.110825 0.112419 0.120584 0.122732 0.127518 0.135731 0.139148 0.141621 0.146186 0.149638 0.154014 0.162619 0.165568 0.169263 0.172404 0.181612 0.184494 0.190169 0.191774 0.197819 0.209057 0.213719 0.219424 0.225955 0.228603 0.237423 0.242832 0.249102 0.254380 0.267450 0.274275 0.277053 0.293393 0.299999 0.304676 0.312722 0.317996 0.323514 0.326885 0.334316 0.335150 0.346224 0.351810 0.358239 0.360123 0.376765 0.388251 0.395597 0.398736 0.404359 0.405926 0.416642 0.420063 0.435214 0.448626 0.451741 0.454789 0.469254 0.485292 0.490517 0.504844 0.511532 0.514994 0.520106 0.534023 0.541244 0.571152 0.586295 0.599133 0.607342 0.622680 0.646256 0.650444 0.684656 0.700673 0.728335 0.738314 0.758262 0.799733 0.815526 0.848872 0.869335 0.882564 0.895687 0.906879 0.929757 0.950440 0.957916 0.969116 0.996445 1.004831 1.028296 1.048439 1.067105 1.074673 1.076752 1.091219 1.099095 1.112009 1.116752 1.130717 1.150096 1.160452 1.183070 1.193601 1.201824 1.230536 1.256546 1.268069 1.272145 1.303425 1.320370 1.352935 1.405441 1.422153 1.463031 1.465316 1.678931 22.341129 22.454772 22.514336 22.566482 22.580971 22.612894 22.624842 22.631909 22.639216 22.655110 22.681347 22.704276 22.721191 22.770468 22.784540 41.543420 29.117926 15.956388 15.956647 15.960127 15.956359 15.953229 15.954901 15.953611 15.953593 15.955625 15.956727 15.957646 15.955501 15.957143 15.956273 15.956270 2.654654 1.378872 1.481163 1.385703 1.467093 1.536790 1.480895 1.454407 1.330700 1.414958 1.525925 1.458496 1.411045 1.451500 1.225104 1.103713 1.089450 1.164958 1.173667 1.169218 1.142082 0.943151 1.056165 0.961158 1.139897 1.113437 1.199786 1.139398 1.605723 1.233585 1.635891 1.216873 1.484464 1.257685 1.169862 1.223621 1.257680 1.187390 1.232077 1.375583 1.423868 1.315485 1.356609 2.265514 1.629717 1.655994 1.627238 1.404128 1.146556 1.051473 1.069128 1.111636 1.097890 1.076549 1.111366 1.052928 1.089331 1.141089 1.177899 1.150666 1.130031 1.129497 0.978078 1.034461 0.950926 1.106425 1.257805 1.047963 1.109973 1.092341 1.198861 1.360214 1.331557 1.356212 1.525591 1.313479 1.450055 1.534026 1.460461 1.458698 1.430238 1.359383 1.472292 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|37 H 1S|2S|38 H 1S|2S 1.13257 0.85914 0.97879 0.86973 1.19340 1.16596 0.99090 0.33347 0.35776 0.35045 1.17439 0.81393 0.72140 0.54792 0.85625 0.85065 0.85208 0.02556 -0.01640 -0.03007 1.17431 0.81417 0.72171 0.65167 0.86756 0.88086 0.90737 0.13202 0.11645 0.17552 1.17427 0.81423 0.72127 0.63501 0.90449 0.86157 0.89840 0.20184 0.07354 0.16787 1.17439 0.81382 0.74340 0.47880 0.88183 0.90421 0.79273 -0.10276 -0.15585 0.21045 1.17427 0.81416 0.72348 0.65214 0.87118 0.89928 0.90283 0.08768 0.17793 0.20438 1.17447 0.81387 0.75114 0.45648 0.88016 0.90395 0.74873 -0.03164 -0.07738 0.17347 1.17427 0.81423 0.72440 0.72108 0.91900 0.88620 0.89315 0.23337 0.19750 0.20077 1.17428 0.81423 0.72476 0.71000 0.91961 0.90839 0.87017 0.23405 0.23752 0.15287 1.17440 0.81379 0.75161 0.59595 0.92430 0.91141 0.76079 -0.00510 0.16993 0.22281 1.17419 0.81426 0.72158 0.75145 0.91903 0.89955 0.91220 0.20319 0.21388 0.22987 1.17439 0.81386 0.75111 0.58018 0.91092 0.90003 0.80018 0.03080 0.14592 0.22925 1.17451 0.81392 0.76643 0.38354 0.92727 0.86304 0.74779 -0.04903 -0.16251 0.10778 1.17417 0.81428 0.72068 0.74992 0.94106 0.88203 0.91550 0.25701 0.16981 0.20228 1.17440 0.81401 0.75434 0.54631 0.90774 0.89833 0.80498 0.04074 0.19397 0.24299 1.17461 0.81401 0.79227 0.45898 0.89581 0.87283 0.72624 0.09778 0.13494 0.16813 0.51493 0.28130 0.51392 0.28523 0.51428 0.27700 0.51449 0.27616 0.51153 0.26629 0.50945 0.26939 0.51066 0.26647 0.51052 0.26296 0.51362 0.28128 0.51215 0.26258 0.51157 0.27506 0.51184 0.25994 0.51900 0.25446 0.50974 0.23120 0.50678 0.26514 0.50999 0.26127 0.51675 0.23751 0.50666 0.25959 0.51204 0.25715 0.50652 0.25525 0.51088 0.24505 0.51606 0.32430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.232162 0.204277 -0.441639 -0.452474 0.258975 -0.507332 0.206753 -0.763987 -0.745880 -0.319876 -0.839190 -0.336622 0.427277 -0.826739 -0.377815 -0.135594 0.203772 0.200849 0.208726 0.209347 0.222176 0.221159 0.222866 0.226517 0.205102 0.225269 0.213370 0.228220 0.226534 0.259065 0.228079 0.228731 0.245735 0.233750 0.230818 0.238231 0.244076 0.159635 0.00000 -2.54712684e+00 5.79320697e-01 5.61626741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4742 1.4725 1.4275 6.7912 -132.9493 -92.7448 -100.1714 12.4064 7.9554 0.8492 -24.3275 15.8771 8.4504 12.4064 7.9554 0.8492 -271.4560 -12.2918 0.5444 1.8624 60.8189 46.9465 2.4444 -3.7776 0.5098 0.6654 -7509.8319 -1263.9315 -427.9099 376.1568 272.2311 -3.7659 -8.2683 -21.0032 -1.6133 -1156.9217 -1051.0494 -286.1009 -33.1560 -2.5390 2.3593 0 -659.0718993 8.992E-9 1.678E-5 -18.086875,11.8042028,6.2826722,9.2238567,5.914649,0.6313389 C01 [X(C15H22O1)] -2.5471268 0.5793207 0.5616267 @ 0.000001706 -0.000014021 0.000011352 -0.000018320 0.000013008 -0.000033602 0.000003078 -0.000004219 0.000002017 0.000001500 0.000008228 -0.000013130 0.000057595 0.000012928 0.000000891 -0.000005463 0.000024191 0.000016112 -0.000038373 -0.000032666 0.000000292 0.000006083 -0.000000139 0.000009392 -0.000015570 0.000000388 -0.000001695 -0.000079680 -0.000012324 0.000016134 0.000040317 0.000024186 0.000008120 0.000047566 -0.000015022 -0.000015917 -0.000031287 0.000002268 0.000023060 -0.000004391 0.000041514 0.000002118 0.000031888 -0.000015482 -0.000014588 -0.000001876 -0.000001020 -0.000028505 0.000004841 0.000005670 -0.000002491 0.000004473 0.000001255 0.000003053 0.000001535 0.000005325 -0.000002367 0.000002576 0.000004844 0.000004844 0.000014774 -0.000001554 -0.000003357 -0.000006418 -0.000010146 -0.000004863 -0.000003137 0.000008456 -0.000000838 0.000001007 -0.000000907 0.000001279 0.000007760 -0.000003170 0.000000574 0.000000665 -0.000004813 -0.000001374 -0.000000879 0.000003399 0.000002659 0.000004690 -0.000000206 0.000002467 0.000034011 0.000020095 0.000002019 -0.000007496 0.000007936 -0.000009870 -0.000012747 -0.000016485 0.000006642 -0.000015903 -0.000007650 0.000013179 -0.000015875 -0.000010747 -0.000001665 -0.000001941 -0.000016285 -0.000012353 0.000006350 -0.000018265 0.000008329 0.000001356 0.000000482 -0.000000055 -0.000011993 -0.000001354 -0.000005207 -0.000002420 0.000002301 0.000017345 196.15989999999994 AuxInfo=1/0/N:14,11,8,9,4,6,12,10,15,3,16,13,7,5,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:38O1CCCC3CC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s1s15;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000229904 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,11,8,9,4,6,12,10,15,3,16,13,7,5,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:38O1CCCC3CC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s1s15;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29705.inp" -scrdir="/scratch/" chk=000229904-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229904 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000028 0.020800 0.005994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023971e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.0267216158 204 472 204 60 60 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,11,8,9,4,6,12,10,15,3,16,13,7,5,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:38O1CCCC3CC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s1s15;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.586446 0.000000 9.919926 1.557229 0.000000 9.951064 2.576800 1.537866 0.000000 7.397890 1.558512 2.574772 2.913655 0.000000 9.160351 3.033986 2.500886 1.537863 2.550342 0.000000 7.741380 2.576930 2.883557 2.562713 1.384772 1.523447 0.000000 8.951814 1.559886 2.504334 3.885187 2.569248 4.272975 3.702098 0.000000 8.499188 1.558262 2.548977 3.241784 2.539154 3.990316 3.573129 2.531290 0.000000 6.144480 2.552694 3.904947 4.364923 1.472835 3.922130 2.513985 2.995404 3.108031 0.000000 7.071242 4.005473 4.376068 3.904645 2.573105 2.534590 1.519497 4.952101 4.925664 3.059653 0.000000 4.844586 3.813839 5.099705 5.281168 2.560031 4.629947 3.149065 4.361847 4.093880 1.379130 3.114936 0.000000 3.699285 5.005995 6.404197 6.707994 3.914596 6.082410 4.585974 5.260808 5.138466 2.523585 4.394974 1.462398 0.000000 4.376905 5.234170 6.725904 7.341382 4.462428 6.879377 5.401710 5.044699 5.382296 2.995728 5.433360 2.566022 1.520104 0.000000 2.404632 6.199241 7.530786 7.635074 5.003593 6.896822 5.439268 6.599740 6.227859 3.742863 4.960776 2.444903 1.389802 2.561814 0.000000 1.271040 7.521864 8.907865 9.076133 6.396775 8.350669 6.882089 7.777546 7.481421 5.061539 6.357252 3.843667 2.551460 3.106358 1.460343 0.000000 10.695582 2.178300 1.107398 2.193457 3.507759 3.477723 3.948855 2.824829 2.646589 4.715385 5.455765 5.931610 7.169124 7.380353 8.321764 9.663643 0.000000 10.326925 2.187234 1.109767 2.163959 2.961936 2.703619 3.120555 2.584813 3.484978 4.239903 4.467014 5.486694 6.756444 6.984935 7.926396 9.285652 1.780813 0.000000 9.698500 2.814110 2.183870 1.107112 3.141847 2.179130 2.929149 4.289266 2.923609 4.455023 4.215061 5.219308 6.618959 7.340548 7.453009 8.880167 2.564948 3.089124 0.000000 11.012877 3.536023 2.189166 1.106309 3.979154 2.183687 3.504711 4.680932 4.165530 5.443622 4.712340 6.365085 7.798845 8.423499 8.710947 10.157821 2.508607 2.530161 1.778203 0.000000 9.224094 3.973565 3.472332 2.192143 3.340526 1.109816 2.148327 5.311069 4.690731 4.577408 2.644899 5.021080 6.465867 7.446774 7.089716 8.542329 4.345563 3.764410 2.462240 2.594219 0.000000 9.784668 3.603086 2.866511 2.182529 3.179393 1.112515 2.155180 4.551227 4.797858 4.500350 2.857333 5.272029 6.677073 7.381020 7.527278 8.956237 3.833889 2.621438 3.087460 2.444534 1.765713 0.000000 9.971266 2.190752 2.623690 4.141937 3.516319 4.836865 4.548217 1.106326 2.847214 4.063931 5.893549 5.418860 6.298526 6.005617 7.636939 8.790572 2.509411 2.674874 4.546586 4.752612 5.883712 5.061389 0.000000 9.085853 2.215270 2.849747 4.153314 2.759521 4.253286 3.662317 1.105684 3.504402 3.175105 4.737624 4.520450 5.402296 5.160102 6.741864 7.908411 3.368251 2.499594 4.774813 4.874865 5.334334 4.279951 1.788700 0.000000 8.350644 2.233674 3.488294 4.772921 2.949732 5.078513 4.257384 1.104820 2.717173 2.829526 5.359476 4.079269 4.714258 4.265872 6.081675 7.137585 3.752491 3.675388 5.017516 5.649978 6.054153 5.448303 1.775774 1.793540 0.000000 8.575501 2.215260 2.791817 2.935438 2.836025 3.735937 3.524876 3.509159 1.104898 3.559563 4.822949 4.310658 5.453016 5.955309 6.369769 7.670364 2.912090 3.858300 2.272716 3.826148 4.210213 4.694103 3.817939 4.384165 3.782571 0.000000 9.433028 2.203573 2.816527 3.718731 3.508839 4.739189 4.524926 2.722624 1.106721 4.078018 5.941824 5.123307 6.072242 6.133980 7.198166 8.388484 2.463879 3.709175 3.431153 4.450534 5.480574 5.454573 2.595573 3.787687 2.917600 1.792107 0.000000 7.652390 2.210848 3.520784 4.192750 2.751648 4.692711 3.950854 2.831801 1.105403 2.754017 5.101693 3.557021 4.373848 4.527244 5.454555 6.614476 3.702625 4.350062 3.838934 5.182633 5.343006 5.519982 3.319377 3.792960 2.576484 1.781602 1.791144 0.000000 6.419583 2.704203 4.171381 4.957243 2.182404 4.707770 3.403767 2.559292 3.220975 1.098169 4.037650 2.115526 2.727999 2.592222 4.097385 5.231195 4.837674 4.416022 5.105407 6.002366 5.487824 5.183309 3.604879 2.757634 2.063143 3.949821 3.989476 2.726850 0.000000 6.323680 4.290036 4.936008 4.744579 2.768089 3.475195 2.198002 4.965770 5.226655 2.732407 1.101891 2.587316 3.656319 4.636757 4.231848 5.560427 6.010492 4.954727 5.064645 5.616127 3.726814 3.706549 5.999805 4.661267 5.193022 5.296698 6.254215 5.206572 3.605885 0.000000 6.742024 4.605619 4.991776 4.284667 3.190312 2.991579 2.186929 5.723815 5.242668 3.561441 1.109047 3.276225 4.497419 5.748750 4.796601 6.183532 6.011807 5.260078 4.345744 5.075662 2.717238 3.522660 6.651024 5.657303 6.063419 4.935978 6.302081 5.358426 4.630736 1.785296 0.000000 7.931110 4.653210 4.718214 4.133975 3.379905 2.614539 2.158347 5.527657 5.729151 4.023667 1.107308 4.169521 5.388860 6.363928 5.917914 7.265954 5.811059 4.608682 4.625256 4.732693 2.614646 2.535768 6.397030 5.155612 6.066919 5.619072 6.677423 6.030789 4.915628 1.793006 1.772448 0.000000 4.832611 4.206525 5.288517 5.145938 2.821460 4.348231 2.966664 5.047865 4.436095 2.140068 2.646137 1.097149 2.174208 3.536036 2.598929 4.057192 6.168110 5.736553 4.992178 6.191821 4.501951 5.065292 6.075574 5.211002 4.927834 4.383750 5.527202 4.038786 3.090721 2.324045 2.465654 3.722895 0.000000 5.109060 4.803128 6.348938 7.086166 4.335504 6.857698 5.469489 4.538205 4.733028 2.958477 5.789262 2.862209 2.171641 1.106392 3.283880 3.864682 6.864753 6.700169 7.017612 8.165083 7.489500 7.428934 5.393282 4.852245 3.633239 5.387663 5.363649 3.791872 2.340766 5.144940 6.116493 6.763561 3.874740 0.000000 3.917322 6.317412 7.819164 8.429622 5.554033 7.945565 6.454133 6.072370 6.386603 4.083491 6.373922 3.505322 2.194106 1.099804 2.712987 2.690629 8.451623 8.074670 8.398246 9.515395 8.473372 8.443095 6.994572 6.176426 5.230159 6.943509 7.097905 5.469608 3.676817 5.518615 6.621192 7.287273 4.360868 1.781408 0.000000 5.114791 5.108031 6.520322 7.236472 4.343343 6.707263 5.246787 4.705610 5.550160 2.968916 5.263862 2.856763 2.171552 1.105772 3.286291 3.869398 7.219852 6.605823 7.401727 8.275909 7.367803 7.053087 5.681716 4.603136 3.994415 6.224593 6.270036 4.839574 2.417373 4.392058 5.769995 6.073047 3.874029 1.779614 1.783150 0.000000 2.608450 6.342276 7.543064 7.423858 5.039425 6.595728 5.227988 6.973029 6.362677 4.003822 4.586797 2.624947 2.146833 3.545661 1.099323 2.158285 8.375455 7.982620 7.182969 8.463428 6.621516 7.267136 8.014075 7.123165 6.595753 6.323522 7.395488 5.700317 4.605096 3.996095 4.200311 5.517785 2.297148 4.189645 3.805257 4.191144 0.000000 2.064903 7.710247 9.165689 9.509686 6.716031 8.864258 7.363344 7.749950 7.674766 5.288776 6.962996 4.254447 2.811172 2.770535 2.207486 1.117061 9.869692 9.497827 9.362194 10.603813 9.174538 9.428671 8.724021 7.867506 6.996443 8.004835 8.496411 6.745963 5.224721 6.102973 6.932486 7.870248 4.711229 3.501452 2.006034 3.505960 3.138666 0.000000 C15H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:14,11,8,9,4,6,12,10,15,3,16,13,7,5,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:38O1CCCC3CC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s1s15;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0018176 0.2243295 0.1983506 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= 49230 LenC2= 8929 LenP2D= 29112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.17D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -658.692107783400 -658.823908407235 -0.131800623835 -658.890844063606 -0.066935656371 -656.237543648731 2.653300414875 -658.853017712983 -2.615474064252 -659.055849959759 -0.202832246775 -659.066735491982 -0.010885532223 -659.070626188957 -0.003890696975 -659.071849903824 -0.001223714868 -659.071862456093 -0.000012552269 -659.071865491954 -0.000003035861 -659.071904831108 -0.000039339153 -659.071904951074 -0.000000119967 -659.071905028446 -0.000000077371 -659.071905231779 -0.000000203333 -659.071905249880 -0.000000018101 -659.071905253847 -0.000000003967 -659.071905254034 -0.000000000188 -659.071905254085 -0.000000000050 -659.071905254100 -0.000000000016 -659.071905254 20 6.555064990435e+02 -3.662429903990e+03 1.281824778077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 1.57D+03 3.69D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 5.15D+02 3.60D+00. 114 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 1.65D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.47D-04 1.93D-03. 51 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 4.24D-08 1.84D-05. 4 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 2.80D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 8.65D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.587 -2.661 167.161 15.519 6.322 115.386 711.090 23.940 305.829 82.587 23.262 202.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2622.400S Fri Jan 5 02:00:46 2018 -18.74140 -9.96657 -9.94137 -9.92382 -9.92215 -9.91776 -9.91339 -9.91308 -9.90574 -9.90572 -9.90435 -9.89754 -9.89509 -9.89504 -9.89059 -9.88595 -0.92675 -0.78281 -0.76075 -0.72192 -0.71194 -0.67309 -0.64801 -0.62934 -0.62080 -0.61392 -0.58141 -0.54134 -0.52049 -0.49820 -0.48205 -0.45928 -0.43790 -0.42040 -0.41682 -0.40255 -0.39749 -0.38758 -0.38482 -0.38348 -0.36419 -0.36278 -0.35770 -0.35392 -0.34721 -0.34080 -0.33398 -0.33100 -0.33026 -0.32039 -0.31497 -0.30957 -0.30597 -0.28804 -0.28139 -0.27320 -0.26508 -0.23519 -0.19110 -0.18673 -0.10784 -0.03698 0.01201 0.03668 0.06497 0.07154 0.08454 0.09054 0.10278 0.10671 0.11083 0.11242 0.12058 0.12273 0.12752 0.13573 0.13915 0.14162 0.14619 0.14964 0.15401 0.16262 0.16557 0.16926 0.17240 0.18161 0.18449 0.19017 0.19177 0.19782 0.20906 0.21372 0.21942 0.22595 0.22860 0.23742 0.24283 0.24910 0.25438 0.26745 0.27427 0.27705 0.29339 0.30000 0.30467 0.31272 0.31799 0.32351 0.32688 0.33431 0.33514 0.34622 0.35181 0.35823 0.36012 0.37677 0.38825 0.39559 0.39874 0.40436 0.40592 0.41665 0.42006 0.43521 0.44862 0.45174 0.45478 0.46924 0.48529 0.49051 0.50484 0.51152 0.51500 0.52010 0.53402 0.54124 0.57115 0.58630 0.59914 0.60735 0.62268 0.64625 0.65045 0.68465 0.70067 0.72833 0.73831 0.75825 0.79974 0.81552 0.84887 0.86933 0.88256 0.89569 0.90688 0.92976 0.95044 0.95792 0.96912 0.99645 1.00483 1.02830 1.04844 1.06710 1.07467 1.07675 1.09122 1.09910 1.11201 1.11675 1.13072 1.15010 1.16045 1.18307 1.19360 1.20182 1.23054 1.25654 1.26807 1.27214 1.30342 1.32037 1.35293 1.40544 1.42215 1.46303 1.46531 1.67893 22.34113 22.45477 22.51434 22.56648 22.58097 22.61289 22.62484 22.63191 22.63922 22.65511 22.68135 22.70427 22.72119 22.77047 22.78454 41.54342 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.232160 0.204267 -0.441601 -0.452496 0.258913 -0.507331 0.206750 -0.764033 -0.745868 -0.319846 -0.839176 -0.336619 0.427283 -0.826749 -0.377808 -0.135594 0.203769 0.200838 0.208733 0.209351 0.222179 0.221161 0.222880 0.226525 0.205113 0.225273 0.213369 0.228220 0.226526 0.259062 0.228079 0.228729 0.245747 0.233750 0.230821 0.238230 0.244075 0.159636 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 O C C C C C C C C C C C C C C C -0.232160 0.204267 -0.036995 -0.034412 0.258913 -0.063991 0.206750 -0.109514 -0.079006 -0.093320 -0.123306 -0.090872 0.427283 -0.123947 -0.133733 0.024042 0.00000 -2.53980931e+00 -6.08124441e-01 -5.64304607e-01 3.24587072e+02 -2.66107174e+00 1.67160785e+02 1.55193016e+01 6.32178743e+00 1.15386343e+02 -7.6491 -4.3981 -0.0003 0.0003 0.0008 7.1716 31.4266 40.8166 55.1750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3314 40.6310 55.1536 90.6131 111.8750 131.0704 140.4680 172.8472 176.2579 195.8149 216.8375 229.1650 250.4483 254.3493 284.4283 288.8665 302.4789 321.2089 356.0710 367.0142 394.1369 407.4220 428.1200 463.7153 474.6108 505.4582 537.2704 568.2058 592.0063 650.8163 722.0409 788.7606 840.3020 848.3903 864.1400 880.5945 898.0259 912.3416 922.8773 939.3778 956.8466 973.6702 982.2261 988.2341 1002.2993 1015.0766 1030.4506 1040.8449 1045.0444 1083.3047 1122.9360 1125.4465 1159.8020 1180.5917 1195.7972 1198.3873 1211.5197 1228.4348 1262.4999 1275.1897 1312.7763 1324.4765 1339.2376 1342.5153 1352.8556 1355.4080 1371.1456 1388.7006 1389.5632 1395.9576 1401.7683 1444.6204 1456.5339 1462.8731 1466.2222 1468.7155 1469.9659 1472.1417 1474.5087 1475.8530 1484.2461 1489.0760 1552.1896 1589.8367 1611.0916 1624.0586 2891.1832 2938.1034 2959.1994 2965.0589 2970.1511 2974.2704 2983.0941 2985.3831 2997.9202 3027.7945 3028.9105 3048.6259 3058.8317 3062.7172 3067.8911 3073.4141 3077.1115 3091.0880 3109.3962 3110.9190 3115.9648 3127.1060 4.2032 2.9884 3.9107 3.2643 2.2582 2.0800 1.3557 2.3354 2.3098 2.7724 1.4710 1.4444 1.5310 1.5509 2.5597 1.7301 2.4041 2.7731 2.4165 1.9444 2.6522 3.0037 3.5653 3.0743 3.5787 2.8098 2.9496 2.5264 3.6674 3.8774 2.8531 2.5879 1.6614 2.2141 1.8444 2.2046 1.9541 1.5286 1.5239 1.9871 1.8352 1.2736 1.3001 1.6063 1.3500 1.6819 1.8739 1.5338 1.6304 1.6063 2.0002 2.4967 2.3055 2.6029 2.3331 2.1559 2.0597 1.4743 1.7681 1.4270 1.6801 1.4904 1.4402 1.5986 1.5118 1.9174 1.1867 1.7001 1.2170 1.2143 1.2214 1.1051 1.0685 1.0565 1.0857 1.1280 1.0767 1.0527 1.0584 1.0764 1.0622 1.0587 6.1055 4.6765 4.9860 5.5019 1.0838 1.0632 1.0403 1.0596 1.0351 1.0372 1.0794 1.0398 1.0769 1.0952 1.0980 1.1030 1.0968 1.0992 1.0986 1.0999 1.0993 1.0967 1.0885 1.0893 1.0955 1.0873 0.0024 0.0029 0.0070 0.0158 0.0167 0.0211 0.0158 0.0411 0.0423 0.0626 0.0408 0.0447 0.0566 0.0591 0.1220 0.0851 0.1296 0.1686 0.1805 0.1543 0.2427 0.2938 0.3850 0.3895 0.4749 0.4230 0.5017 0.4806 0.7573 0.9676 0.8764 0.9486 0.6912 0.9390 0.8115 1.0072 0.9285 0.7496 0.7647 1.0331 0.9899 0.7114 0.7390 0.9243 0.7991 1.0210 1.1723 0.9790 1.0491 1.1107 1.4861 1.8632 1.8272 2.1375 1.9656 1.8242 1.7812 1.3108 1.6604 1.3672 1.7060 1.5404 1.5219 1.6976 1.6302 2.0754 1.3145 1.9317 1.3845 1.3942 1.4141 1.3588 1.3356 1.3321 1.3752 1.4337 1.3708 1.3441 1.3558 1.3814 1.3787 1.3831 8.6668 6.9643 7.6251 8.5500 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