Gaussian 09 GINC-KIMIK2034 CBGUSER 000225865 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6848.inp" -scrdir="/scratch/" chk=000225865.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 000225865 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 16 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 6 9 7 34 9 5 6 17 18 12 19 20 21 22 8 9 23 10 11 14 24 15 25 26 27 28 14 15 16 29 30 31 32 33 1.4717 1.3642 1.4225 0.9887 1.2083 1.5336 1.5233 1.1089 1.1091 1.5262 1.1084 1.1083 1.1029 1.1026 1.5082 1.5412 1.1205 1.4016 1.403 1.3958 1.0902 1.3942 1.0939 1.0964 1.0963 1.0963 1.4043 1.4053 1.4932 1.0884 1.0886 1.0985 1.0984 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 17 4 4 4 12 12 19 1 1 1 4 4 21 2 2 2 8 8 9 7 7 10 1 1 3 8 8 14 8 8 15 5 5 5 26 26 27 14 14 15 10 10 13 11 11 13 13 13 13 31 31 32 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 34 6 17 18 17 18 18 12 19 20 19 20 20 4 21 22 21 22 22 8 9 23 9 23 23 10 11 11 3 7 7 14 24 24 15 25 25 26 27 28 27 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 117.2804 110.8247 110.8739 110.5791 110.5587 109.8041 109.7759 105.0958 111.4082 109.983 109.9981 109.6696 109.6804 105.9551 103.3225 107.6378 107.7307 113.8209 113.8336 109.934 112.2447 107.7843 102.6249 110.5425 113.0193 110.2674 119.4257 120.9269 119.6295 123.1683 108.735 128.0962 120.1907 120.1932 119.6157 120.2271 119.9762 119.7929 111.6997 111.7147 111.1425 107.3365 107.3453 107.3618 119.3706 120.3369 120.2887 120.2992 119.6938 120.0067 120.2828 119.7032 120.014 112.4111 112.4457 110.6342 106.8953 107.0618 107.075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 34 34 34 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 9 9 23 23 2 2 8 8 23 23 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 4 21 22 3 7 8 9 23 12 19 20 12 19 20 12 19 20 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 10 11 10 11 10 11 1 3 1 3 1 3 14 24 14 24 15 25 15 25 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 31 32 33 31 32 33 -179.7494 59.5326 -58.9736 -0.1463 -179.9003 -54.252 67.7087 -175.8906 -179.9979 58.1811 -58.1527 -57.9588 -179.7798 63.8863 58.0128 -63.8083 179.8579 -179.9027 -63.4845 63.5618 57.6068 174.025 -58.9288 -57.457 58.9612 -173.9926 -60.1189 60.1253 -179.9813 61.8837 -177.8722 -57.9787 177.8521 -61.9038 57.9897 -105.1653 73.2869 134.4589 -47.0889 10.3241 -171.2236 129.5834 -50.1549 -107.4085 72.8532 18.2908 -161.4475 178.5784 -1.2014 0.1058 -179.674 -178.4653 2.251 -0.0162 -179.2999 -0.1081 -179.9437 179.6729 -0.1626 -0.0712 -179.9934 179.2138 -0.7084 0.0206 179.8557 -179.2623 0.5728 0.069 179.9909 179.3522 -0.7258 -150.5211 -29.8241 89.8473 30.2026 150.8996 -89.429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7590 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.31D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00239 0.00315 0.00355 0.00419 0.00543 0.00796 0.01009 0.01556 0.01624 0.01959 0.02070 0.02081 0.02102 0.02122 0.02180 0.02219 0.02422 0.03572 0.03672 0.04738 0.04849 0.05104 0.05357 0.05521 0.05526 0.05564 0.06059 0.06421 0.07157 0.07284 0.08078 0.08235 0.08298 0.11114 0.12044 0.12153 0.13484 0.15171 0.15535 0.15948 0.15991 0.15998 0.16006 0.16008 0.16021 0.16035 0.16104 0.16686 0.19023 0.20322 0.20815 0.21901 0.22057 0.22512 0.22942 0.23102 0.24120 0.24957 0.25291 0.26247 0.27151 0.29148 0.29691 0.29963 0.30557 0.31931 0.32426 0.32722 0.32748 0.32774 0.32809 0.33343 0.33413 0.33435 0.33659 0.33847 0.33908 0.34091 0.34103 0.34265 0.34589 0.34913 0.34968 0.35029 0.36791 0.38959 0.41555 0.41901 0.44492 0.45298 0.45825 0.48036 0.49699 0.50603 0.89956 RFO step: Lambda=-5.95195311D-08. 1 2 3 0.00193006 0.00000181 0.00000000 0.00000113 0.00000020 0.00000020 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 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 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 2.83930 2.60063 2.74901 1.88574 2.37527 2.92542 2.88565 2.09179 2.09169 2.91691 2.09544 2.09532 2.08915 2.08884 2.91138 2.91193 2.08809 2.67660 2.67048 2.66740 2.07127 2.66883 2.06750 2.09008 2.09005 2.08798 2.68179 2.67981 2.87115 2.07317 2.07342 2.08736 2.08660 2.09299 2.03273 1.87105 1.94591 1.91558 1.91537 1.90854 1.90826 1.86854 1.95948 1.91080 1.91141 1.91087 1.91119 1.85728 1.86978 1.88483 1.88560 1.96268 1.96460 1.89321 1.96421 1.88743 1.87834 1.92749 1.91094 1.89351 2.10897 2.09616 2.07797 2.17474 1.96826 2.14018 2.09988 2.09084 2.09241 2.09953 2.07400 2.10942 1.93792 1.93807 1.94170 1.87974 1.88186 1.88196 2.05761 2.11327 2.11203 2.11492 2.08523 2.08304 2.11642 2.08374 2.08299 1.94615 1.94751 1.93768 1.88571 1.87049 1.87276 -3.11599 1.04918 -0.99526 -0.05285 3.08637 -1.77979 0.35413 2.39644 3.14103 1.01493 -1.01523 -1.02475 3.13234 1.10218 1.02411 -1.10198 -3.13215 -3.13254 -1.06436 1.08041 1.02914 3.09732 -1.04109 -1.01150 1.05668 -3.08173 -1.04287 1.04805 -3.13888 1.08319 -3.10907 -1.01282 3.11327 -1.07899 1.01726 -2.96143 0.16631 1.21061 -1.94483 -0.87330 2.25444 2.80629 -0.33762 -1.32062 1.81865 0.77380 -2.37011 3.13504 -0.01840 0.00716 3.13690 -3.13831 -0.01971 -0.01032 3.10828 -0.00295 3.14139 -3.13269 0.01165 0.00940 -3.14035 -3.10873 0.02471 0.00178 3.14062 -3.11516 0.02368 -0.00499 -3.13843 3.11197 -0.02147 -2.55545 -0.44493 1.64329 0.61157 2.72209 -1.47288 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00008 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00011 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 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-0.00003 -0.00021 -0.00018 -0.00020 -0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00015 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00010 0.00000 -0.00003 0.00002 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00010 0.00020 -0.00008 0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00011 -0.00008 -0.00001 0.00010 -0.00001 0.00010 -0.00025 0.00002 0.00007 0.00002 -0.00002 0.00000 0.00008 0.00016 -0.00024 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00006 0.00006 0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00155 -0.00169 -0.00167 0.00039 0.00032 -0.00044 -0.00071 -0.00059 0.00080 0.00082 0.00080 0.00075 0.00077 0.00074 0.00079 0.00081 0.00078 0.00054 0.00064 0.00064 0.00058 0.00068 0.00068 0.00055 0.00065 0.00065 0.00020 0.00021 0.00017 0.00016 0.00018 0.00014 0.00018 0.00019 0.00016 0.00037 0.00046 0.00050 0.00059 0.00056 0.00065 0.00057 0.00050 0.00052 0.00045 0.00043 0.00036 0.00014 0.00005 0.00005 -0.00004 -0.00008 -0.00022 0.00001 -0.00013 -0.00015 0.00000 -0.00005 0.00009 0.00001 -0.00006 0.00016 0.00009 0.00017 0.00002 -0.00001 -0.00015 -0.00010 -0.00003 0.00008 0.00015 -0.00099 -0.00101 -0.00103 -0.00117 -0.00119 -0.00122 0.00004 -0.00003 -0.00007 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00010 0.00008 -0.00003 -0.00004 0.00004 0.00005 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00011 -0.00005 -0.00003 0.00006 -0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00006 -0.00012 0.00017 -0.00012 -0.00001 0.00018 -0.00009 -0.00017 -0.00040 0.00029 0.00021 -0.00011 0.00013 -0.00002 0.00004 0.00017 -0.00022 0.00003 0.00008 -0.00011 -0.00001 -0.00009 0.00009 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00010 -0.00009 -0.00001 -0.00011 0.00011 0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00004 -0.00005 -0.00278 -0.00303 -0.00299 0.00086 0.00029 0.00199 0.00154 0.00164 0.00081 0.00083 0.00080 0.00073 0.00074 0.00071 0.00073 0.00074 0.00072 0.00036 0.00054 0.00057 0.00045 0.00063 0.00066 0.00044 0.00063 0.00066 -0.00027 -0.00027 -0.00031 -0.00030 -0.00029 -0.00034 -0.00026 -0.00025 -0.00030 -0.00039 -0.00069 -0.00012 -0.00041 -0.00030 -0.00060 0.00001 -0.00055 -0.00009 -0.00065 0.00015 -0.00041 -0.00013 -0.00004 0.00017 0.00026 0.00001 -0.00031 -0.00028 -0.00060 0.00006 0.00005 -0.00003 -0.00004 0.00017 0.00012 0.00050 0.00045 -0.00017 -0.00016 -0.00018 -0.00017 0.00005 0.00011 0.00006 0.00012 -0.00120 -0.00119 -0.00124 -0.00121 -0.00120 -0.00124 2.83933 2.60060 2.74894 1.88577 2.37529 2.92542 2.88562 2.09180 2.09169 2.91691 2.09543 2.09531 2.08913 2.08886 2.91148 2.91201 2.08805 2.67656 2.67053 2.66745 2.07127 2.66878 2.06753 2.09007 2.09005 2.08798 2.68174 2.67986 2.87113 2.07316 2.07341 2.08734 2.08662 2.09299 2.03269 1.87116 1.94585 1.91555 1.91543 1.90852 1.90832 1.86852 1.95946 1.91079 1.91141 1.91088 1.91119 1.85731 1.86979 1.88489 1.88548 1.96286 1.96448 1.89320 1.96439 1.88734 1.87817 1.92709 1.91123 1.89372 2.10886 2.09629 2.07795 2.17478 1.96843 2.13997 2.09990 2.09092 2.09230 2.09952 2.07391 2.10952 1.93794 1.93803 1.94171 1.87976 1.88187 1.88195 2.05760 2.11338 2.11194 2.11491 2.08513 2.08315 2.11644 2.08374 2.08297 1.94614 1.94754 1.93766 1.88570 1.87053 1.87271 -3.11877 1.04615 -0.99825 -0.05198 3.08666 -1.77780 0.35567 2.39808 -3.14135 1.01576 -1.01444 -1.02402 3.13309 1.10289 1.02484 -1.10124 -3.13143 -3.13219 -1.06382 1.08098 1.02958 3.09795 -1.04043 -1.01105 1.05731 -3.08107 -1.04314 1.04779 -3.13919 1.08289 -3.10937 -1.01316 3.11301 -1.07925 1.01696 -2.96183 0.16562 1.21049 -1.94525 -0.87360 2.25384 2.80630 -0.33817 -1.32071 1.81801 0.77395 -2.37052 3.13491 -0.01843 0.00732 3.13716 -3.13830 -0.02002 -0.01060 3.10768 -0.00289 3.14144 -3.13272 0.01161 0.00957 -3.14023 -3.10822 0.02516 0.00161 3.14046 -3.11534 0.02352 -0.00493 -3.13832 3.11203 -0.02135 -2.55665 -0.44612 1.64205 0.61036 2.72089 -1.47412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.008504 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.756008e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 6 9 7 34 9 5 6 17 18 12 19 20 21 22 8 9 23 10 11 14 24 15 25 26 27 28 14 15 16 29 30 31 32 33 1.5025 1.3762 1.4547 0.9979 1.2569 1.5481 1.527 1.1069 1.1069 1.5436 1.1089 1.1088 1.1055 1.1054 1.5406 1.5409 1.105 1.4164 1.4132 1.4115 1.0961 1.4123 1.0941 1.106 1.106 1.1049 1.4191 1.4181 1.5193 1.0971 1.0972 1.1046 1.1042 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 6 6 17 4 4 4 12 12 19 1 1 1 4 4 21 2 2 2 8 8 9 7 7 10 1 1 3 8 8 14 8 8 15 5 5 5 26 26 27 14 14 15 10 10 13 11 11 13 13 13 13 31 31 32 1 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 9 34 6 17 18 17 18 18 12 19 20 19 20 20 4 21 22 21 22 22 8 9 23 9 23 23 10 11 11 3 7 7 14 24 24 15 25 25 26 27 28 27 28 28 15 16 16 13 29 29 13 30 30 31 32 33 32 33 33 116.4671 107.203 111.4923 109.7549 109.7426 109.3511 109.3352 107.0592 112.2702 109.481 109.5156 109.4847 109.503 106.4142 107.1304 107.9928 108.0369 112.4534 112.5632 108.473 112.5412 108.1419 107.621 110.437 109.489 108.4902 120.8351 120.1012 119.059 124.6035 112.773 122.6234 120.314 119.7963 119.8862 120.2939 118.8316 120.8611 111.0346 111.0434 111.2511 107.7012 107.8225 107.8286 117.8925 121.0815 121.0107 121.1757 119.475 119.3491 121.2622 119.3897 119.3465 111.5063 111.5838 111.0208 108.0431 107.1711 107.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 9 6 6 34 34 34 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 9 9 23 23 2 2 8 8 23 23 7 7 11 11 7 7 10 10 8 8 24 24 8 8 25 25 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 9 9 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 4 21 22 3 7 8 9 23 12 19 20 12 19 20 12 19 20 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 10 11 10 11 10 11 1 3 1 3 1 3 14 24 14 24 15 25 15 25 13 29 13 29 13 30 13 30 10 29 10 29 11 30 11 30 31 32 33 31 32 -178.533 60.1135 -57.024 -3.0278 176.8362 -101.9747 20.2901 137.3058 -180.0324 58.1514 -58.1686 -58.7137 179.4701 63.1501 58.6773 -63.1389 -179.4589 -179.4815 -60.9836 61.9031 58.9652 177.4631 -59.6502 -57.9545 60.5435 -176.5699 -59.752 60.0491 -179.8446 62.0622 -178.1368 -58.0305 178.3771 -61.8218 58.2845 -169.6777 9.5289 69.3626 -111.4308 -50.0365 129.1702 160.7889 -19.3441 -75.666 104.2011 44.3357 -135.7972 179.6248 -1.054 0.41 179.7312 -179.8119 -1.1295 -0.5912 178.0912 -0.1692 179.9883 -179.4898 0.6677 0.5385 -179.9288 -178.1169 1.4158 0.1018 179.9445 -178.4857 1.357 -0.2857 -179.8186 178.3029 -1.23 -146.4162 -25.4925 94.1536 35.0403 155.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.400037 0.000000 2.263747 2.914319 0.000000 2.349347 5.675658 4.178680 0.000000 3.743089 7.045740 5.191742 1.533573 0.000000 1.471672 4.657214 2.715997 1.523302 2.517351 0.000000 2.363621 1.422506 2.476531 4.675113 6.105692 3.752162 0.000000 3.323855 2.433607 3.168008 5.517897 6.913678 4.612087 1.508174 0.000000 1.364153 2.395412 1.208317 3.640600 4.912746 2.422203 1.541182 2.506210 0.000000 4.163405 3.398022 4.498307 6.123405 7.569969 5.502291 2.513187 1.401596 3.679039 0.000000 4.009091 3.151350 3.112202 6.144920 7.386566 5.029513 2.533369 1.402996 2.973075 2.424301 0.000000 4.875892 8.164114 6.591477 2.527832 1.526240 3.876182 7.178360 7.966359 6.160271 8.428583 8.573356 0.000000 5.799057 5.017525 5.451114 7.687403 8.957782 6.875477 4.317026 2.809179 5.087640 2.428655 2.427920 9.929093 0.000000 5.342727 4.594716 5.477922 7.191450 8.567864 6.571416 3.800159 2.424986 4.823839 1.395850 2.797199 9.406051 1.404304 0.000000 5.222963 4.413701 4.409941 7.209828 8.406361 6.180649 3.812515 2.425224 4.308735 2.797849 1.394212 9.536325 1.405321 2.425454 0.000000 7.219238 6.464676 6.828233 8.992963 10.201607 8.222602 5.810014 4.302307 6.538877 3.796630 3.795324 11.129864 1.493180 2.513931 2.514199 0.000000 2.558844 5.861319 4.548415 1.108912 2.185647 2.166739 4.678499 5.281430 3.860026 5.674600 5.960511 2.772042 7.191529 6.635017 6.881583 8.422654 0.000000 2.557186 5.538479 4.550358 1.109062 2.185501 2.166491 4.677125 5.711939 3.860977 6.243759 6.526281 2.772213 8.073721 7.426211 7.665147 9.435302 1.760766 0.000000 4.069683 7.142121 5.225614 2.177680 1.108430 2.752320 6.385930 7.340686 5.104451 8.131286 7.767959 2.167229 9.547386 9.198914 8.879168 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AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635614 0.000000 2.332055 2.721594 0.000000 2.437386 6.062194 4.267477 0.000000 3.835076 7.377973 5.248628 1.548068 0.000000 1.502490 4.859240 2.777741 1.527020 2.541747 0.000000 2.431062 1.454713 2.458198 4.852210 6.262158 3.824350 0.000000 3.099612 2.491594 3.398989 5.275166 6.694230 4.433610 1.540633 0.000000 1.376192 2.426231 1.256941 3.718056 4.977469 2.448362 1.540929 2.530990 0.000000 3.149022 3.804749 4.231559 4.831534 6.264118 4.380525 2.572299 1.416394 3.192564 0.000000 4.362311 2.817696 4.076443 6.531163 7.874570 5.581186 2.560155 1.413160 3.555202 2.438766 0.000000 5.004145 8.625682 6.688688 2.567148 1.543562 3.920189 7.410244 7.731715 6.269680 7.081925 8.964657 0.000000 5.402921 5.132699 5.870109 6.972903 8.253746 6.464499 4.401682 2.861091 5.153346 2.465826 2.466616 9.043555 0.000000 4.422758 4.936827 5.400777 5.796407 7.123003 5.485542 3.869935 2.452918 4.483931 1.411527 2.815297 7.811582 1.419142 0.000000 5.350957 4.226082 5.279026 7.268144 8.567442 6.480075 3.861864 2.450520 4.747063 2.813614 1.412282 9.544720 1.418092 2.430612 0.000000 6.807850 6.608156 7.308578 8.155291 9.350736 7.770845 5.920701 4.380209 6.633158 3.860450 3.860406 10.020385 1.519346 2.559032 2.557236 0.000000 2.657957 6.220320 4.657829 1.106929 2.186365 2.162700 4.886729 4.985722 3.955591 4.284049 6.214801 2.804648 6.285767 5.057723 6.764844 7.357092 0.000000 2.649195 6.119524 4.656919 1.106873 2.186165 2.162453 4.915370 5.494016 3.962905 5.048614 6.842643 2.804146 7.361412 6.110189 7.653991 8.586576 1.780260 0.000000 4.139990 7.481972 5.250814 2.184269 1.108859 2.771504 6.511131 7.162292 5.145669 6.911756 8.338432 2.180362 8.986047 7.892822 9.162502 10.165217 3.099910 2.538937 0.000000 4.146203 7.565094 5.252131 2.184667 1.108794 2.772155 6.490273 6.781907 5.140663 6.376786 7.833413 2.180549 8.131200 7.112049 8.436462 9.153625 2.539710 3.100007 1.775909 0.000000 2.122700 4.950304 2.725093 2.200798 2.832565 1.105529 4.158960 5.061134 2.714932 5.225230 6.165614 4.267551 7.338176 6.419691 7.201972 8.700132 3.103353 2.539263 2.607103 3.158189 0.000000 2.123153 5.064186 2.720218 2.202030 2.841443 1.105365 4.112387 4.486662 2.693527 4.471835 5.442464 4.274544 6.237864 5.407295 6.229145 7.468446 2.535395 3.103651 3.169883 2.617939 1.794000 0.000000 2.584986 2.076135 3.226324 4.835648 6.316147 4.050887 1.104968 2.174949 2.162266 2.807392 3.323035 7.324410 4.881890 4.157667 4.521416 6.370166 4.893432 4.653552 6.547092 6.719993 4.343423 4.588883 0.000000 2.628872 4.183129 4.280017 4.013690 5.491650 3.816904 2.775806 2.179549 3.111765 1.096069 3.433569 6.198154 3.454497 2.176139 3.909639 4.734105 3.451912 4.106941 6.157616 5.743265 4.691242 4.112852 2.706193 0.000000 4.806180 2.401510 4.009035 7.105945 8.412238 5.991397 2.739237 2.164533 3.744413 3.425450 1.094076 9.604287 3.459491 3.909068 2.185573 4.740999 6.929456 7.400215 8.758455 8.366156 6.410912 5.845220 3.574629 4.331203 0.000000 5.153195 8.711182 6.983755 2.831063 2.198050 4.245584 7.496790 7.926636 6.460733 7.273719 9.237684 1.106025 9.385824 8.086231 9.883534 10.411169 3.165490 2.615690 2.546624 3.107185 4.486158 4.834493 7.250990 6.300631 9.868314 0.000000 5.160643 8.785489 6.986296 2.833533 2.198148 4.247601 7.481239 7.585558 6.458883 6.767635 8.784556 1.106007 8.569027 7.324739 9.213281 9.422994 2.618958 3.168618 3.107090 2.545421 4.830233 4.491040 7.411310 5.897386 9.522339 1.786174 0.000000 5.950941 9.542021 7.444869 3.530980 2.199944 4.735581 8.376945 8.718020 7.154972 8.102671 9.912071 1.104913 9.992631 8.799439 10.482400 10.932342 3.820538 3.818801 2.523384 2.525240 4.956332 4.966605 8.338745 7.254117 10.523377 1.786671 1.786725 0.000000 4.898467 5.917842 6.188871 5.854968 7.109941 5.822511 4.743553 3.442633 5.220427 2.172529 3.912336 7.594607 2.178004 1.097072 3.427550 2.762968 4.972372 6.150646 7.979352 7.113746 6.831334 5.773440 4.893319 2.497511 5.006039 7.860663 6.978365 8.573729 0.000000 6.339770 4.836697 5.999043 8.283165 9.540459 7.426497 4.731659 3.439542 5.620718 3.910780 2.172391 10.553959 2.177140 3.427826 1.097204 2.760432 7.794816 8.704315 10.116228 9.347800 8.105393 7.100459 5.438271 5.006819 2.512112 10.929323 10.220650 11.465184 4.338551 0.000000 7.371642 6.946192 7.577695 8.764497 9.890516 8.260943 6.415869 4.900733 7.064149 4.605613 4.132124 10.642368 2.181519 3.416683 2.745261 1.104586 8.005554 9.283885 10.679091 9.592039 9.156435 7.836592 7.002620 5.547942 4.852933 11.110429 10.066430 11.506275 3.732110 2.559071 0.000000 6.937318 7.276280 7.683007 7.970488 9.077747 7.768331 6.418932 4.901421 6.965393 4.107163 4.627976 9.612049 2.182180 2.710068 3.444694 1.104183 7.074332 8.435914 9.971014 8.852397 8.769117 7.447754 6.817355 4.800950 5.588913 10.034955 8.920491 10.491371 2.490334 3.778467 1.787420 0.000000 7.469446 7.004480 8.028679 8.891174 10.156067 8.543584 6.384882 4.875068 7.280608 4.376873 4.326479 10.775000 2.177692 3.121978 3.050938 1.107561 8.093827 9.218768 10.963663 10.039293 9.452478 8.338502 6.709180 5.221091 5.146011 11.084482 10.168762 11.725353 3.254488 3.131647 1.780212 1.781377 0.000000 3.680340 0.997891 2.133306 6.021844 7.203275 4.666389 1.992649 2.995658 2.325031 4.306837 3.205102 8.554643 5.552060 5.411549 4.586104 7.008181 6.270560 6.199724 7.232423 7.293692 4.647107 4.732507 2.799628 4.680969 2.673411 8.724477 8.777658 9.398480 6.398655 5.119885 7.234055 7.652732 7.516834 0.000000 0.6998622 0.2421108 0.1902733 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7684 LenP2D= 24669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.532718188920 -730.560392694917 -0.027674505998 -730.795318897098 -0.234926202180 -730.703643386407 0.091675510690 -730.888774315077 -0.185130928669 -730.900880174350 -0.012105859273 -730.901521003695 -0.000640829346 -730.901630907873 -0.000109904178 -730.901638253644 -0.000007345770 -730.901671967263 -0.000033713619 -730.901671699565 0.000000267698 -730.901672266857 -0.000000567292 -730.901672283339 -0.000000016481 -730.901672300495 -0.000000017157 -730.901672301723 -0.000000001228 -730.901672301815 -0.000000000092 -730.901672301836 -0.000000000020 -730.901672302 17 7.280724175491e+02 -3.818869975873e+03 1.303183637346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00170620e-02 1.02813466e+00 1.71250275e-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 8 8 8 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 0.001262848 0.006279897 -0.014233274 -0.010326260 -0.034166089 -0.005524743 -0.004799991 -0.030963226 0.062998899 0.002578925 0.000077728 0.002329330 0.001319768 -0.000323449 0.002059370 -0.000525890 0.002979524 -0.006820284 0.011938591 0.009153526 -0.002621164 0.007612596 0.001981418 -0.008767096 -0.004706660 0.025135114 -0.060562837 0.001330877 0.000627779 -0.006627211 0.004132040 -0.007845848 0.008351092 0.005993964 0.002440799 0.000681938 -0.003733787 0.004912189 0.002349611 -0.001523504 0.001861378 -0.003242924 -0.001688495 -0.000347465 0.002738503 -0.010105724 0.007384184 0.003170358 -0.000099579 -0.000376207 0.003187995 0.000554699 -0.001798307 0.002643394 -0.000217590 -0.000696892 -0.000372552 -0.000724284 0.000437852 0.000143512 0.003651728 0.000428402 0.002690366 0.003568662 0.000795358 0.002980631 -0.002734037 0.004757191 0.013961967 0.002594559 -0.000680319 -0.003471398 0.001332536 -0.000422873 0.001327958 0.000725160 -0.003885731 -0.005060592 -0.003579523 0.005260625 -0.001186407 0.005621029 0.001635383 0.002412392 -0.002822071 0.003748418 -0.002888626 -0.002235737 0.000821961 0.004663152 0.000404545 -0.000177644 0.004129525 0.000011669 0.002535265 -0.003370947 -0.004535246 -0.001431509 -0.000263153 -0.000275819 -0.000138430 0.002193214 0.062998899 0.010979946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.914912580173 -730.915027717057 -0.000115136884 -730.915026329249 0.000001387808 -730.915013777808 0.000012551440 -730.915013172534 0.000000605274 -730.915014141283 -0.000000968749 -730.915014210329 -0.000000069045 -730.915014216112 -0.000000005783 -730.915014216357 -0.000000000245 -730.915014216424 -0.000000000067 -730.915014216434 -0.000000000010 -730.915014216 11 7.272672515626e+02 -3.812795287812e+03 1.300555017753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 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 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13240 0.85926 0.95224 0.89398 1.04813 1.16660 1.20293 0.23886 0.34740 0.40889 1.13234 0.85947 0.94466 0.91580 1.25229 1.06151 1.12888 0.48326 0.33911 0.33654 1.13254 0.85916 0.97530 0.86171 1.23591 1.09400 1.04434 0.42351 0.36030 0.26788 1.17427 0.81424 0.72594 0.61351 0.88084 0.89104 0.89736 0.09789 0.12579 0.14843 1.17430 0.81432 0.72378 0.60925 0.86315 0.89374 0.89530 0.09655 0.12572 0.14985 1.17445 0.81413 0.75029 0.62629 0.72453 0.94334 0.90388 0.05264 0.14150 0.13188 1.17438 0.81396 0.73703 0.65137 0.85045 0.77786 0.94515 0.07914 0.05149 0.21729 1.17440 0.81397 0.75371 0.41304 0.86752 0.89020 0.82743 -0.04342 -0.15227 0.07490 1.17464 0.81392 0.80834 0.25275 0.86187 0.75764 0.81581 0.06450 0.14299 0.09215 1.17438 0.81405 0.75094 0.54966 0.89434 0.90382 0.81816 0.19486 0.02410 0.23812 1.17439 0.81403 0.75217 0.55358 0.86595 0.94403 0.80122 0.08607 0.18363 0.20519 1.17426 0.81438 0.72502 0.68597 0.91005 0.88956 0.90199 0.20914 0.17682 0.19815 1.17444 0.81407 0.75870 0.39288 0.86436 0.89885 0.80436 -0.05922 -0.15424 0.06770 1.17440 0.81406 0.75116 0.54672 0.87271 0.92329 0.81430 0.08891 0.20677 0.20093 1.17440 0.81405 0.75115 0.55063 0.88618 0.90407 0.82041 0.21274 0.02683 0.23256 1.17420 0.81433 0.72369 0.72901 0.90814 0.89692 0.92508 0.20609 0.19307 0.23624 0.51153 0.27886 0.51150 0.27777 0.51342 0.28817 0.51342 0.28765 0.51227 0.25817 0.51231 0.25816 0.51016 0.22905 0.51424 0.23882 0.51153 0.22383 0.51053 0.27664 0.51056 0.27674 0.51092 0.26819 0.51659 0.25556 0.51610 0.25495 0.50965 0.26494 0.51052 0.26680 0.50686 0.25716 0.47285 0.16108 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 O O O 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 -0.250706 -0.453847 -0.254658 -0.369315 -0.345968 -0.262909 -0.298103 0.380530 0.215391 -0.362409 -0.380273 -0.685334 0.438102 -0.393255 -0.373008 -0.806765 0.209608 0.210738 0.198405 0.198933 0.229564 0.229537 0.260798 0.246943 0.264638 0.212826 0.212697 0.220896 0.227852 0.228949 0.225407 0.222688 0.235982 0.366068 0.00000 8.53742232e-01 1.28383240e+00 -4.44238359e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1700 3.2632 -0.1129 3.9205 -82.2613 -99.5206 -97.8474 -3.0884 -5.3371 -0.5013 10.9485 -6.3108 -4.6376 -3.0884 -5.3371 -0.5013 -1.5453 2.8200 -22.9774 -9.8909 14.3619 13.8663 -9.9578 -9.4195 -1.8380 11.9302 -5302.2058 -1794.4453 -359.8205 -113.4468 137.9879 -116.4124 17.7588 198.6666 76.5166 -1218.5415 -990.0616 -358.5747 27.3034 42.0828 -4.7300 0 -730.9150142 5.233E-9 2.2E-5 8.1399251,-4.6919501,-3.447975,-2.2961206,-3.9679918,-0.3726921 C01 [X(C13H18O3)] 0.8537422 1.2838324 -0.0444238 @ -0.000031996 0.000037850 0.000021025 0.000055791 0.000046626 -0.000002994 -0.000040054 0.000003732 -0.000006560 0.000005114 -0.000005512 -0.000000901 -0.000001830 0.000000425 0.000006470 0.000030260 -0.000021060 -0.000023166 -0.000077829 -0.000053093 -0.000058320 -0.000007331 -0.000015072 0.000072879 0.000088242 -0.000016745 -0.000021933 0.000027213 -0.000022005 -0.000016178 -0.000033489 0.000042888 0.000018840 -0.000001297 -0.000004394 -0.000003023 0.000008899 0.000011355 -0.000014039 -0.000031953 0.000014927 0.000002909 0.000015176 -0.000007817 0.000011841 -0.000003356 -0.000021668 0.000022639 -0.000002500 0.000004724 -0.000000572 -0.000005273 0.000006379 -0.000004612 -0.000000341 0.000000292 -0.000008470 0.000000382 -0.000003610 0.000000396 -0.000008406 -0.000001202 0.000008127 -0.000002300 0.000016782 0.000000352 0.000010626 -0.000002785 0.000001768 -0.000001472 0.000011888 -0.000001460 0.000009767 -0.000023990 -0.000025124 0.000000304 0.000004396 -0.000000465 -0.000003673 0.000004237 0.000004555 0.000000387 0.000004412 0.000001214 0.000006874 -0.000002735 -0.000003674 0.000001675 -0.000001352 0.000003286 -0.000001797 -0.000006072 0.000001142 0.000001603 0.000006543 0.000014310 0.000001679 0.000009575 -0.000002723 -0.000009098 -0.000017920 0.000002462 204.13729999999993 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000225865 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19264.inp" -scrdir="/scratch/" chk=000225865-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 000225865 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 16 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000048 0.095968 0.029600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.643206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.0580153608 196 456 196 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 34 34 34 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 0 204.13729999999993 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635615 0.000000 2.332055 2.721594 0.000000 2.437385 6.062194 4.267476 0.000000 3.835076 7.377974 5.248628 1.548069 0.000000 1.502490 4.859240 2.777740 1.527021 2.541748 0.000000 2.431062 1.454714 2.458197 4.852209 6.262158 3.824349 0.000000 3.099612 2.491594 3.398988 5.275166 6.694230 4.433610 1.540633 0.000000 1.376192 2.426232 1.256941 3.718055 4.977469 2.448362 1.540928 2.530989 0.000000 3.149022 3.804749 4.231559 4.831534 6.264118 4.380524 2.572299 1.416394 3.192563 0.000000 4.362311 2.817697 4.076442 6.531162 7.874569 5.581185 2.560154 1.413160 3.555201 2.438766 0.000000 5.004144 8.625682 6.688688 2.567148 1.543562 3.920189 7.410243 7.731715 6.269680 7.081925 8.964656 0.000000 5.402921 5.132700 5.870108 6.972903 8.253746 6.464498 4.401682 2.861092 5.153346 2.465826 2.466616 9.043555 0.000000 4.422758 4.936828 5.400777 5.796407 7.123003 5.485542 3.869935 2.452919 4.483931 1.411527 2.815297 7.811582 1.419142 0.000000 5.350957 4.226082 5.279026 7.268144 8.567443 6.480075 3.861864 2.450521 4.747063 2.813614 1.412282 9.544720 1.418092 2.430612 0.000000 6.807850 6.608156 7.308577 8.155290 9.350735 7.770844 5.920701 4.380209 6.633157 3.860449 3.860405 10.020384 1.519345 2.559032 2.557236 0.000000 2.657956 6.220320 4.657828 1.106929 2.186365 2.162699 4.886728 4.985722 3.955590 4.284048 6.214800 2.804648 6.285766 5.057723 6.764844 7.357091 0.000000 2.649195 6.119524 4.656919 1.106873 2.186165 2.162454 4.915370 5.494016 3.962905 5.048614 6.842642 2.804146 7.361412 6.110189 7.653991 8.586576 1.780260 0.000000 4.139990 7.481973 5.250814 2.184269 1.108859 2.771505 6.511131 7.162292 5.145670 6.911756 8.338431 2.180362 8.986047 7.892822 9.162503 10.165217 3.099910 2.538938 0.000000 4.146203 7.565094 5.252130 2.184667 1.108793 2.772155 6.490272 6.781907 5.140662 6.376786 7.833413 2.180549 8.131199 7.112048 8.436463 9.153625 2.539710 3.100007 1.775909 0.000000 2.122700 4.950304 2.725093 2.200798 2.832566 1.105529 4.158960 5.061133 2.714932 5.225230 6.165614 4.267551 7.338176 6.419691 7.201973 8.700131 3.103352 2.539263 2.607103 3.158189 0.000000 2.123153 5.064186 2.720217 2.202031 2.841443 1.105365 4.112386 4.486662 2.693527 4.471835 5.442464 4.274544 6.237864 5.407296 6.229145 7.468445 2.535394 3.103651 3.169883 2.617939 1.794000 0.000000 2.584986 2.076134 3.226324 4.835648 6.316147 4.050887 1.104968 2.174948 2.162266 2.807392 3.323034 7.324411 4.881889 4.157667 4.521416 6.370165 4.893432 4.653553 6.547093 6.719993 4.343423 4.588883 0.000000 2.628872 4.183129 4.280016 4.013690 5.491650 3.816904 2.775806 2.179549 3.111765 1.096069 3.433569 6.198154 3.454496 2.176139 3.909639 4.734104 3.451912 4.106941 6.157616 5.743264 4.691242 4.112852 2.706193 0.000000 4.806180 2.401510 4.009035 7.105945 8.412238 5.991397 2.739237 2.164533 3.744413 3.425450 1.094077 9.604287 3.459492 3.909069 2.185574 4.740999 6.929456 7.400215 8.758455 8.366156 6.410912 5.845220 3.574628 4.331203 0.000000 5.153195 8.711182 6.983755 2.831063 2.198050 4.245584 7.496790 7.926636 6.460733 7.273719 9.237684 1.106025 9.385824 8.086231 9.883535 10.411169 3.165490 2.615689 2.546624 3.107185 4.486158 4.834494 7.250990 6.300631 9.868314 0.000000 5.160642 8.785489 6.986295 2.833533 2.198148 4.247601 7.481239 7.585557 6.458882 6.767634 8.784555 1.106006 8.569026 7.324738 9.213281 9.422993 2.618958 3.168617 3.107090 2.545420 4.830232 4.491040 7.411310 5.897386 9.522339 1.786175 0.000000 5.950941 9.542021 7.444869 3.530980 2.199944 4.735581 8.376945 8.718020 7.154972 8.102670 9.912070 1.104912 9.992631 8.799438 10.482400 10.932341 3.820538 3.818800 2.523384 2.525240 4.956332 4.966605 8.338745 7.254117 10.523377 1.786671 1.786725 0.000000 4.898467 5.917842 6.188870 5.854968 7.109942 5.822511 4.743553 3.442633 5.220427 2.172528 3.912335 7.594607 2.178003 1.097072 3.427550 2.762967 4.972372 6.150646 7.979352 7.113746 6.831334 5.773440 4.893319 2.497511 5.006039 7.860664 6.978365 8.573729 0.000000 6.339770 4.836697 5.999043 8.283165 9.540459 7.426497 4.731659 3.439543 5.620718 3.910780 2.172391 10.553959 2.177140 3.427826 1.097204 2.760431 7.794816 8.704315 10.116228 9.347800 8.105392 7.100459 5.438270 5.006819 2.512112 10.929323 10.220650 11.465184 4.338551 0.000000 7.371642 6.946193 7.577695 8.764497 9.890517 8.260943 6.415869 4.900733 7.064149 4.605613 4.132125 10.642368 2.181519 3.416683 2.745261 1.104586 8.005554 9.283886 10.679092 9.592039 9.156436 7.836593 7.002619 5.547942 4.852934 11.110430 10.066430 11.506275 3.732110 2.559071 0.000000 6.937318 7.276280 7.683007 7.970488 9.077747 7.768331 6.418932 4.901422 6.965392 4.107163 4.627976 9.612048 2.182180 2.710068 3.444694 1.104184 7.074331 8.435915 9.971014 8.852397 8.769117 7.447754 6.817354 4.800950 5.588914 10.034955 8.920491 10.491370 2.490334 3.778467 1.787421 0.000000 7.469446 7.004480 8.028679 8.891174 10.156067 8.543584 6.384881 4.875068 7.280607 4.376873 4.326479 10.775000 2.177692 3.121977 3.050938 1.107561 8.093827 9.218768 10.963663 10.039293 9.452478 8.338502 6.709179 5.221090 5.146011 11.084482 10.168762 11.725352 3.254487 3.131647 1.780212 1.781377 0.000000 3.680341 0.997891 2.133306 6.021845 7.203276 4.666389 1.992649 2.995658 2.325032 4.306838 3.205103 8.554643 5.552060 5.411550 4.586105 7.008181 6.270560 6.199724 7.232423 7.293692 4.647108 4.732507 2.799628 4.680969 2.673411 8.724477 8.777658 9.398480 6.398656 5.119885 7.234056 7.652733 7.516834 0.000000 C13H18O3 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 0 204.13729999999993 AuxInfo=1/0/N:12,16,5,4,14,15,10,11,6,13,8,7,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.1/rA:34OOO1CCCCC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2;s7;s1s3s7;s8;s8;s5;;s10s13;s11s13;s13;s4;s4;s5;s5;s6;s6;s7;s10;s11;s12;s12;s12;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6998622 0.2421108 0.1902733 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= 8778 NPrTT= 44346 LenC2= 7684 LenP2D= 24669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.48D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 191 191 191 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.554557583648 -730.528241724883 0.026315858765 -730.771256535299 -0.243014810417 -730.664998646955 0.106257888344 -730.884357304532 -0.219358657577 -730.913975807419 -0.029618502888 -730.914686857013 -0.000711049594 -730.914856330380 -0.000169473366 -730.914870907582 -0.000014577202 -730.914872805054 -0.000001897473 -730.915001261100 -0.000128456046 -730.915001584016 -0.000000322915 -730.915001458364 0.000000125652 -730.915001632734 -0.000000174370 -730.915001643685 -0.000000010952 -730.915001643932 -0.000000000247 -730.915001643966 -0.000000000034 -730.915001643957 0.000000000009 -730.915001644 18 7.272672796669e+02 -3.812795391938e+03 1.300555095267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203088. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 2.47D+02 6.25D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 7.75D+01 2.09D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 2.43D-01 4.45D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 1.35D-04 1.06D-03. 62 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 1.05D-08 1.14D-05. 3 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 5.88D-13 7.43D-08. 1 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 2.63D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.549 -6.376 161.120 13.951 8.030 105.580 270.262 -7.570 291.654 39.927 30.686 194.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1815.700S Sat Dec 9 09:16:43 2017 -18.82243 -18.77821 -18.76049 -10.04071 -9.97319 -9.96493 -9.91408 -9.91324 -9.90836 -9.90732 -9.90255 -9.90122 -9.89957 -9.89900 -9.89190 -9.89116 -1.02599 -0.95316 -0.92906 -0.77767 -0.74135 -0.71466 -0.68365 -0.66986 -0.65404 -0.60959 -0.58363 -0.54569 -0.53531 -0.52548 -0.51240 -0.48191 -0.46253 -0.44967 -0.43705 -0.41302 -0.41155 -0.40405 -0.39402 -0.38843 -0.37842 -0.37063 -0.36783 -0.36374 -0.35556 -0.33610 -0.32876 -0.32685 -0.31197 -0.30818 -0.30619 -0.30145 -0.29506 -0.29445 -0.28351 -0.27233 -0.25209 -0.22604 -0.22198 -0.20830 -0.06187 -0.03525 -0.02757 0.03260 0.05411 0.07706 0.08160 0.09197 0.09367 0.10310 0.11555 0.12480 0.13132 0.13421 0.13780 0.14386 0.15182 0.15763 0.16201 0.16392 0.16859 0.17382 0.17573 0.17847 0.18192 0.18767 0.19099 0.19855 0.20953 0.21970 0.22635 0.22793 0.23434 0.24914 0.25233 0.25637 0.26477 0.26691 0.27220 0.28392 0.29562 0.30703 0.31228 0.32471 0.32959 0.33251 0.33912 0.35261 0.35744 0.36143 0.36945 0.37419 0.37503 0.39395 0.40021 0.40530 0.40999 0.41880 0.42449 0.43180 0.43919 0.45441 0.46415 0.47845 0.48038 0.48846 0.50103 0.50804 0.53797 0.54708 0.55971 0.59572 0.62794 0.63410 0.64739 0.66827 0.70844 0.71468 0.74077 0.74381 0.78815 0.79844 0.81752 0.84569 0.85524 0.86932 0.88784 0.89981 0.90252 0.92690 0.94450 0.95383 0.96277 0.97621 0.99356 1.00498 1.00939 1.01349 1.04049 1.05037 1.07176 1.08337 1.08530 1.08805 1.09518 1.11687 1.11969 1.12542 1.16854 1.19550 1.22742 1.23751 1.27342 1.33425 1.35473 1.40936 1.47986 1.64103 1.72141 1.73786 22.29638 22.43113 22.47086 22.54825 22.56092 22.58028 22.60179 22.62499 22.63570 22.64922 22.66718 22.71367 22.79314 41.49089 41.51965 41.53044 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 O O O 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 -0.250690 -0.453865 -0.254639 -0.369230 -0.345902 -0.262908 -0.297983 0.380367 0.215344 -0.362365 -0.380204 -0.685409 0.438061 -0.393173 -0.372949 -0.806754 0.209557 0.210695 0.198375 0.198910 0.229561 0.229538 0.260778 0.246918 0.264606 0.212836 0.212719 0.220919 0.227821 0.228926 0.225400 0.222682 0.235981 0.366078 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 O O C C C C C C C C C C C C C -0.250690 -0.087788 -0.254639 0.051022 0.051382 0.196190 -0.037205 0.380367 0.215344 -0.115447 -0.115598 -0.038935 0.438061 -0.165351 -0.144023 -0.122691 0.00000 -8.99849752e-01 -1.24562819e+00 1.31279257e-01 1.81548993e+02 -6.37646086e+00 1.61120376e+02 1.39513563e+01 8.03045411e+00 1.05579621e+02 -21.1434 -7.3272 -0.0006 0.0005 0.0009 3.5635 6.3946 17.0873 28.5337 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 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 -20.9277 16.9143 28.4446 49.5764 61.0642 72.7726 84.8123 108.5561 129.9210 177.5571 202.5664 208.3104 242.2187 245.2593 304.2876 328.3452 332.2298 384.0847 401.9110 408.1831 425.5691 458.8831 504.1189 558.8256 630.1734 640.7734 701.8827 725.3451 741.1892 778.0652 798.1711 807.2957 849.4326 856.5360 869.8411 907.1836 916.5633 933.1420 958.3771 981.5193 986.2550 1012.8199 1025.0674 1041.1642 1046.6582 1080.1663 1122.3749 1125.5637 1146.7104 1161.4362 1173.2483 1195.8826 1213.0809 1220.7641 1228.3584 1268.1681 1272.7338 1274.6409 1289.4182 1309.7175 1344.1099 1360.0911 1371.9831 1385.6101 1394.0769 1396.1116 1403.7638 1468.5085 1471.6230 1472.5168 1473.8274 1479.2685 1480.6796 1491.1728 1502.8466 1586.2795 1613.9694 1623.5465 2971.8030 2974.6203 2978.0077 2993.5621 3008.0281 3015.5468 3028.5562 3048.9357 3055.5092 3073.8235 3079.2035 3083.8083 3084.3360 3117.9917 3121.5989 3145.3946 3165.5439 3455.7809 1.0150 3.9148 3.5483 2.4200 6.6929 2.6428 3.6151 2.2701 3.3933 4.0722 4.1551 4.0709 1.2280 3.9792 5.3614 4.0313 3.7662 2.6200 2.6498 3.1475 1.3640 4.7332 2.8862 5.3759 6.5878 6.7351 4.1912 4.0445 1.0701 3.0006 1.1488 2.3140 1.9050 1.9517 3.3096 2.7308 3.1016 1.1700 1.3682 1.3866 1.4301 3.1454 4.0286 3.3427 1.5678 2.2550 1.3048 2.6196 1.4732 2.7810 1.9507 1.3367 1.3502 2.9196 1.7519 1.3470 1.2417 1.2191 1.0789 1.2823 1.4177 1.7839 1.7561 2.1699 1.2192 1.2261 2.9295 1.0823 1.0766 1.0689 1.0710 1.0419 1.0623 1.0907 2.6113 6.3360 8.8309 6.6368 1.0588 1.0384 1.0366 1.0598 1.0566 1.1005 1.0843 1.1036 1.0952 1.1022 1.0994 1.0997 1.1075 1.0880 1.0895 1.0958 1.0938 1.0649 0.0003 0.0007 0.0017 0.0035 0.0147 0.0082 0.0153 0.0158 0.0337 0.0756 0.1005 0.1041 0.0424 0.1410 0.2925 0.2561 0.2449 0.2277 0.2522 0.3090 0.1455 0.5872 0.4322 0.9891 1.5414 1.6293 1.2165 1.2537 0.3464 1.0703 0.4312 0.8886 0.8099 0.8436 1.4754 1.3241 1.5352 0.6002 0.7404 0.7870 0.8196 1.9010 2.4941 2.1349 1.0119 1.5501 0.9685 1.9553 1.1413 2.2103 1.5821 1.1263 1.1706 2.5635 1.5574 1.2763 1.1850 1.1670 1.0568 1.2960 1.5090 1.9443 1.9476 2.4545 1.3960 1.4080 3.4012 1.3752 1.3737 1.3655 1.3706 1.3432 1.3722 1.4289 3.4748 9.3935 13.5533 10.3072 5.5093 5.4134 5.4164 5.5956 5.6331 5.8964 5.8597 6.0445 6.0243 6.1359 6.1417 6.1619 6.2077 6.2318 6.2551 6.3872 6.4578 7.4928 0.5369 0.2064 0.1232 0.8839 0.7860 0.0990 0.1780 0.2836 3.3141 0.1152 5.6883 1.9469 0.6588 9.9683 9.6808 16.4770 4.7397 20.9563 17.8589 11.0273 91.1752 10.4372 29.9618 2.5504 6.2391 5.2056 13.4665 15.3155 9.3462 17.3252 0.4360 20.3187 1.5464 2.9504 35.7386 9.0793 16.6750 0.2837 0.9775 0.2837 4.2264 18.7811 117.8709 40.4556 21.0895 19.4989 3.6003 3.4377 3.0181 285.6014 17.5794 6.1722 0.3634 27.8264 140.9697 3.9904 4.6960 3.2513 0.1235 2.2947 1.6930 20.8175 7.1713 29.6372 6.5893 10.1852 4.7589 1.0202 13.4914 0.6305 14.3591 13.5466 5.7396 19.7804 39.8625 0.3395 148.8020 27.3151 27.3066 37.4440 29.6204 19.8344 32.0415 6.2303 12.8091 4.4512 22.9721 24.6508 47.7720 18.9700 90.7222 13.9690 21.4438 14.4474 4.7512 41.7925 8 8 8 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 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