Gaussian 09 GINC-KIMIK2032 CBGUSER 000295622 EM64L-G09RevD.01 18-Apr-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 232.1473999999999 0 1 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12266.inp" -scrdir="/scratch/" chk=000295622.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 000295622 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 18 18 18 11 12 31 12 17 18 6 7 10 19 8 12 20 9 21 22 11 23 24 11 25 26 13 14 15 27 16 28 17 29 17 30 32 33 34 1.2087 1.3744 0.995 1.2074 1.3762 1.4481 1.5516 1.5411 1.5109 1.1227 1.5321 1.5177 1.1222 1.5282 1.1081 1.1087 1.5175 1.1135 1.1119 1.5129 1.1109 1.1103 1.4095 1.3997 1.3881 1.0918 1.3986 1.0906 1.4118 1.0879 1.3995 1.0844 1.0982 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 21 6 6 6 11 11 23 7 7 7 11 11 25 5 5 13 1 1 8 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 4 4 15 4 4 4 32 32 33 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 31 18 7 10 19 10 19 19 8 12 20 12 20 20 9 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 13 14 14 8 9 9 3 6 6 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 32 33 34 33 34 34 113.0054 117.925 109.6089 111.0556 107.6911 111.012 108.183 109.1859 111.6996 109.0887 109.4865 108.2852 109.2826 108.9499 111.5242 110.5307 109.3738 109.8379 109.8975 105.5013 112.4694 110.7946 110.3954 108.3605 109.3773 105.1641 112.0041 110.3111 110.7482 109.6061 108.7728 105.1619 119.2444 121.4381 119.3174 121.2534 122.165 116.54 120.1336 109.5772 130.285 120.8218 119.8105 119.3667 121.093 120.0773 118.8295 118.6905 121.8167 119.4925 118.4438 119.898 121.6579 112.6387 125.7287 121.6326 101.7224 110.3509 110.3567 110.9733 110.9618 112.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 18 18 17 17 17 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 7 7 19 19 5 5 5 12 12 12 20 20 20 5 5 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 25 25 26 26 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 30 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 6 15 16 32 33 34 8 12 20 8 12 20 8 12 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 11 25 26 11 25 26 11 25 26 1 9 1 9 1 9 1 8 1 8 1 8 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 4 16 4 16 4 15 4 15 -1.9006 178.7689 179.5785 -0.4089 -179.7988 62.3707 -61.9789 -57.2297 -176.9018 63.9566 179.7441 60.072 -59.0697 60.2442 -59.4279 -178.5696 58.58 -63.9161 -179.6508 -178.368 59.1359 -56.5988 -58.5856 178.9183 63.1836 -115.7434 64.2529 122.0418 -57.9619 2.8593 -177.1444 50.1445 -71.3011 172.6128 170.2891 48.8435 -67.2426 -71.16 167.3944 51.3083 -122.9701 57.7888 115.2667 -63.9743 -3.4953 177.2637 -52.7601 -175.1369 68.8583 70.1328 -52.2439 -168.2487 -174.2258 63.3975 -52.6073 136.8964 -45.4003 -100.2798 77.4236 13.8556 -168.4411 -135.7782 46.5411 -13.0008 169.3186 101.4756 -76.2051 -179.6666 0.7077 0.3371 -179.2887 179.6745 -0.4955 -0.3292 179.5008 -0.1268 -179.9288 179.5006 -0.3013 0.1109 179.9182 -179.7212 0.0861 179.9148 -0.0973 -0.2786 179.7094 -179.9081 0.1055 0.2882 -179.6982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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= 9870 NPrTT= 50512 LenC2= 8839 LenP2D= 29100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.79D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00415 0.00535 0.00542 0.00612 0.01055 0.01441 0.01646 0.01982 0.02005 0.02016 0.02034 0.02061 0.02092 0.02097 0.02102 0.02104 0.02151 0.02222 0.03354 0.03879 0.04090 0.04184 0.04426 0.04779 0.04903 0.05269 0.05583 0.05699 0.05905 0.06007 0.08096 0.08200 0.08583 0.09176 0.09648 0.09923 0.10254 0.10597 0.12964 0.15375 0.15534 0.15876 0.15999 0.16000 0.16006 0.16023 0.16058 0.16496 0.16864 0.17676 0.20977 0.22046 0.22749 0.23074 0.23916 0.24946 0.24984 0.25231 0.25892 0.26734 0.27358 0.27608 0.29055 0.30152 0.30370 0.30503 0.31193 0.31342 0.31818 0.32158 0.32411 0.32454 0.32556 0.32721 0.32745 0.32967 0.33903 0.34398 0.34582 0.34700 0.34904 0.35217 0.36292 0.39484 0.41081 0.41921 0.44733 0.45114 0.45824 0.46872 0.48093 0.48747 0.52388 0.84818 1.00178 RFO step: Lambda=-3.62722701D-08. 1 2 3 0.00163736 0.00000134 0.00000000 0.00000091 0.00000022 0.00000022 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 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 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 2.37912 2.64121 1.88358 2.36612 2.65310 2.76761 2.96203 2.93373 2.88927 2.09605 2.94822 2.87462 2.08770 2.93249 2.09297 2.08895 2.88964 2.09658 2.08543 2.88232 2.08499 2.09812 2.68413 2.67612 2.65854 2.07198 2.66965 2.07306 2.67732 2.06769 2.67849 2.06769 2.07838 2.09303 2.09308 1.90804 2.05091 1.91133 1.95268 1.85901 1.96234 1.88820 1.88608 1.94297 1.91429 1.90851 1.89406 1.91312 1.89011 1.95968 1.91533 1.90476 1.90603 1.91481 1.86060 1.95590 1.88561 1.94158 1.89221 1.90023 1.88642 1.94368 1.94879 1.89980 1.90357 1.88342 1.88242 2.10121 2.12475 2.05713 2.12753 2.14154 2.01409 2.13350 1.95943 2.19020 2.11958 2.08235 2.08120 2.12270 2.09519 2.06529 2.09081 2.12070 2.07167 2.08446 2.08530 2.11343 2.01476 2.17674 2.09168 1.83485 1.94396 1.94331 1.91391 1.91416 1.91220 -0.02525 3.12719 3.13167 -0.00740 -3.13746 1.07414 -1.06593 -0.98438 -3.08083 1.13209 3.11101 1.01456 -1.05570 1.05364 -1.04281 -3.11307 1.00226 -1.12098 3.12926 -3.09870 1.06124 -0.97170 -1.01726 -3.14050 1.10974 -1.94300 1.18274 2.18080 -0.97665 0.09813 -3.05932 0.91132 -1.17213 3.04319 3.01968 0.93623 -1.13163 -1.20247 2.99727 0.92941 -2.12370 1.02916 2.03349 -1.09684 -0.04209 3.11076 -0.93266 -3.06530 1.14168 1.19589 -0.93675 -3.01295 -3.05392 1.09662 -0.97958 2.28942 -0.86002 -1.91420 1.21955 0.13413 -3.01531 -2.28790 0.86160 -0.12934 3.02016 1.91118 -1.22250 3.13191 0.00116 0.00557 -3.12518 -3.13056 0.00716 -0.00444 3.13328 -0.00313 -3.14048 3.12763 -0.00972 0.00087 3.13957 -3.13691 0.00179 -3.13981 -0.00061 -0.00234 3.13686 3.14069 0.00172 0.00204 -3.13693 -0.00001 0.00003 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00021 0.00002 -0.00012 -0.00005 0.00003 -0.00006 -0.00004 -0.00003 0.00002 -0.00020 0.00009 0.00001 -0.00003 0.00000 -0.00001 0.00011 0.00003 -0.00002 0.00006 -0.00002 0.00000 0.00003 -0.00005 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00019 -0.00005 -0.00004 -0.00011 0.00005 0.00014 -0.00002 -0.00003 0.00016 -0.00008 0.00002 -0.00005 0.00011 -0.00018 -0.00009 0.00007 0.00007 -0.00007 -0.00002 0.00004 0.00015 0.00013 0.00003 -0.00033 -0.00003 0.00004 -0.00008 0.00004 0.00001 0.00003 -0.00013 0.00013 -0.00006 0.00005 0.00000 -0.00002 0.00005 -0.00003 -0.00002 -0.00016 0.00019 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00006 0.00004 -0.00006 0.00009 -0.00003 -0.00010 -0.00001 -0.00001 0.00005 0.00006 0.00001 0.00003 0.00006 -0.00012 -0.00007 0.00008 0.00008 0.00008 0.00017 0.00018 0.00044 0.00009 0.00010 0.00035 0.00016 0.00017 0.00042 0.00026 0.00036 0.00023 0.00019 0.00029 0.00016 0.00023 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0.00005 0.00014 -0.00003 -0.00020 0.00012 0.00009 0.00015 0.00033 0.00023 0.00045 0.00023 0.00014 0.00035 0.00029 0.00019 0.00041 0.00033 0.00045 0.00029 0.00018 0.00030 0.00014 0.00029 0.00041 0.00025 0.00272 0.00240 0.00276 0.00245 0.00269 0.00238 -0.00076 -0.00053 -0.00065 -0.00060 -0.00037 -0.00049 -0.00078 -0.00054 -0.00066 -0.00093 -0.00083 -0.00117 -0.00108 -0.00112 -0.00103 -0.00058 -0.00060 -0.00077 -0.00059 -0.00061 -0.00078 -0.00060 -0.00062 -0.00079 0.00057 0.00057 0.00062 0.00062 0.00040 0.00041 0.00008 0.00008 0.00011 0.00011 0.00023 0.00023 -0.00040 -0.00037 -0.00010 -0.00008 0.00037 0.00045 0.00007 0.00014 0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00010 -0.00004 0.00002 -0.00009 0.00007 -0.00005 0.00011 0.00008 -0.00010 0.00001 -0.00017 2.37910 2.64145 1.88364 2.36600 2.65308 2.76764 2.96204 2.93367 2.88924 2.09607 2.94805 2.87470 2.08772 2.93248 2.09297 2.08893 2.88970 2.09662 2.08541 2.88230 2.08496 2.09812 2.68414 2.67609 2.65848 2.07197 2.66965 2.07305 2.67732 2.06769 2.67846 2.06768 2.07837 2.09301 2.09306 1.90791 2.05089 1.91131 1.95246 1.85908 1.96254 1.88814 1.88610 1.94317 1.91435 1.90840 1.89399 1.91317 1.88997 1.95955 1.91545 1.90485 1.90593 1.91480 1.86064 1.95612 1.88573 1.94162 1.89185 1.90017 1.88643 1.94359 1.94885 1.89977 1.90360 1.88333 1.88255 2.10115 2.12481 2.05712 2.12748 2.14157 2.01410 2.13331 1.95937 2.19045 2.11956 2.08234 2.08124 2.12272 2.09521 2.06525 2.09085 2.12068 2.07165 2.08445 2.08526 2.11347 2.01473 2.17679 2.09166 1.83484 1.94392 1.94326 1.91396 1.91423 1.91220 -0.02519 3.12733 3.13164 -0.00760 -3.13735 1.07423 -1.06577 -0.98406 -3.08060 1.13254 3.11124 1.01470 -1.05535 1.05393 -1.04262 -3.11266 1.00259 -1.12053 3.12955 -3.09853 1.06154 -0.97156 -1.01697 -3.14009 1.10999 -1.94028 1.18514 2.18356 -0.97420 0.10081 -3.05695 0.91056 -1.17266 3.04255 3.01908 0.93586 -1.13212 -1.20325 2.99672 0.92874 -2.12463 1.02833 2.03232 -1.09792 -0.04322 3.10973 -0.93324 -3.06590 1.14091 1.19530 -0.93736 -3.01373 -3.05452 1.09600 -0.98037 2.28999 -0.85944 -1.91359 1.22017 0.13453 -3.01490 -2.28782 0.86168 -0.12923 3.02027 1.91142 -1.22227 3.13151 0.00078 0.00547 -3.12526 -3.13019 0.00760 -0.00437 3.13342 -0.00310 -3.14049 3.12764 -0.00975 0.00091 3.13966 -3.13695 0.00181 -3.13991 -0.00054 -0.00240 3.13697 3.14076 0.00162 0.00205 -3.13709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.007938 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009771e-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 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 18 18 18 11 12 31 12 17 18 6 7 10 19 8 12 20 9 21 22 11 23 24 11 25 26 13 14 15 27 16 28 17 29 17 30 32 33 34 1.259 1.3977 0.9967 1.2521 1.404 1.4646 1.5674 1.5525 1.5289 1.1092 1.5601 1.5212 1.1048 1.5518 1.1075 1.1054 1.5291 1.1095 1.1036 1.5253 1.1033 1.1103 1.4204 1.4161 1.4068 1.0964 1.4127 1.097 1.4168 1.0942 1.4174 1.0942 1.0998 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 21 6 6 6 11 11 23 7 7 7 11 11 25 5 5 13 1 1 8 2 2 3 10 10 15 10 10 16 13 13 17 14 14 17 4 4 15 4 4 4 32 32 33 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 31 18 7 10 19 10 19 19 8 12 20 12 20 20 9 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 13 14 14 8 9 9 3 6 6 15 27 27 16 28 28 17 29 29 17 30 30 15 16 16 32 33 34 33 34 34 109.3228 117.5086 109.5113 111.8803 106.5135 112.4335 108.1859 108.0646 111.3238 109.6805 109.3498 108.5214 109.6134 108.2955 112.2814 109.7406 109.1347 109.2073 109.7107 106.6045 112.0646 108.0373 111.2441 108.4159 108.875 108.0838 111.3649 111.6575 108.8507 109.0665 107.9123 107.8548 120.3904 121.739 117.8646 121.8985 122.7013 115.3986 122.2403 112.267 125.4895 121.4429 119.3101 119.2441 121.6217 120.0455 118.3324 119.7947 121.507 118.6978 119.4308 119.4787 121.0903 115.4374 124.718 119.8445 105.129 111.3809 111.3434 109.6592 109.6736 109.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 18 18 17 17 17 7 7 7 10 10 10 19 19 19 6 6 6 10 10 10 19 19 19 6 6 7 7 19 19 5 5 5 12 12 12 20 20 20 5 5 8 8 20 20 5 5 5 21 21 21 22 22 22 6 6 23 23 24 24 7 7 25 25 26 26 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 29 29 14 14 30 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 6 15 16 32 33 34 8 12 20 8 12 20 8 12 20 9 21 22 9 21 22 9 21 22 13 14 13 14 13 14 11 23 24 11 23 24 11 23 24 2 3 2 3 2 3 11 25 26 11 25 26 11 25 26 1 9 1 9 1 9 1 8 1 8 1 8 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 4 16 4 16 4 15 4 -1.4466 179.1745 179.4315 -0.4239 -179.7635 61.5438 -61.0732 -56.4009 -176.5187 64.8641 178.2476 58.1299 -60.4873 60.3691 -59.7486 -178.3658 57.4254 -64.2274 179.2937 -177.5425 60.8046 -55.6743 -58.2846 -179.9375 63.5836 -111.3254 67.766 124.9509 -55.9577 5.6222 -175.2864 52.2146 -67.1583 174.362 173.0149 53.642 -64.8377 -68.8964 171.7307 53.251 -121.6788 58.9664 116.5104 -62.8443 -2.4118 178.2335 -53.4373 -175.6288 65.4136 68.5196 -53.6718 -172.6295 -174.9767 62.8318 -56.1259 131.1739 -49.2754 -109.6758 69.8749 7.6849 -172.7643 -131.087 49.3663 -7.4108 173.0424 109.5026 -70.0441 179.4453 0.0664 0.3193 -179.0596 -179.3677 0.41 -0.2542 179.5234 -0.1792 -179.9361 179.2001 -0.5567 0.0499 179.884 -179.7314 0.1026 -179.898 -0.0351 -0.1343 179.7286 179.948 0.0986 0.1167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511213 0.000000 5.457829 2.238934 0.000000 9.541027 6.138859 6.584691 0.000000 4.123309 3.474438 3.071008 5.667435 0.000000 3.558386 2.364317 2.476049 6.417463 1.551628 0.000000 3.546776 4.725631 4.510943 6.407621 1.541072 2.527329 0.000000 2.380503 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598103 0.000000 5.500952 2.321288 0.000000 9.699285 6.212831 6.700800 0.000000 4.196219 3.536345 3.061398 5.780617 0.000000 3.605383 2.424612 2.468456 6.533762 1.567440 0.000000 3.591718 4.805110 4.497232 6.560637 1.552464 2.548034 0.000000 2.440863 3.471831 3.062497 8.056528 2.582512 1.560132 2.989916 0.000000 2.446695 5.433165 4.868361 8.073452 2.577810 3.009829 1.551805 2.581740 0.000000 5.582476 3.597582 3.530345 4.252601 1.528936 2.565293 2.561130 3.944840 3.941551 0.000000 1.258976 4.786971 4.463522 8.625105 2.986492 2.562147 2.541470 1.529131 1.525259 4.431502 0.000000 4.857574 1.397666 1.252096 6.350336 2.525245 1.521186 3.889458 2.501157 4.388940 2.989742 3.872896 0.000000 6.753440 4.158835 3.633406 3.685911 2.559760 3.595985 3.693226 4.902905 4.971515 1.420380 5.538900 3.528872 0.000000 6.002620 3.892776 4.558371 3.763022 2.573152 3.226268 3.128993 4.671825 4.604894 1.416143 5.016215 3.745321 2.429648 0.000000 8.024550 4.884033 4.702988 2.384759 3.862306 4.789078 4.872517 6.198952 6.259189 2.466059 6.841993 4.576998 1.406841 2.816623 0.000000 7.403775 4.660686 5.459799 2.499365 3.877430 4.521052 4.462501 6.021841 5.975764 2.469636 6.428330 4.751796 2.821204 1.412717 2.452540 0.000000 8.310604 5.107767 5.519801 1.403958 4.380641 5.169789 5.187704 6.678153 6.688028 2.851825 7.224726 5.103754 2.442795 2.443892 1.416775 1.417396 0.000000 10.288706 6.877641 7.740307 1.464555 6.659341 7.291809 7.277676 8.830893 8.814866 5.155852 9.315623 7.213534 4.894152 4.302493 3.725376 2.890786 2.452638 0.000000 4.539867 3.970072 2.773700 6.186913 1.109180 2.162289 2.171468 2.778037 2.786874 2.149340 3.280974 2.717310 2.599443 3.456444 4.004722 4.618269 4.833859 7.234816 0.000000 3.685557 2.410535 3.318249 6.439090 2.196562 1.104764 2.818564 2.193543 3.418371 2.812263 2.882058 2.142340 4.039098 2.953588 5.041000 4.218526 5.116496 6.988510 3.080645 0.000000 3.658247 4.861755 5.065578 6.480332 2.190508 2.816561 1.107550 3.391056 2.183031 2.819014 2.851929 4.226475 4.140367 2.854152 5.135784 4.165245 5.148051 6.985548 3.091843 2.635433 0.000000 4.498893 5.642863 5.153486 6.375291 2.181092 3.507785 1.105423 3.998287 2.187960 2.768522 3.492490 4.695693 3.635254 3.355249 4.709185 4.500734 5.072213 7.136297 2.516734 3.820509 1.774360 0.000000 3.079709 3.865736 2.734368 8.345894 2.857954 2.176424 3.432574 1.109462 2.903225 4.244239 2.154309 2.662039 4.932487 5.225605 6.288100 6.528263 6.982418 9.265276 2.600730 3.089025 4.098227 4.269687 0.000000 2.555446 3.432555 3.428980 8.698762 3.546816 2.213493 3.967741 1.103562 3.506676 4.768035 2.155902 2.801100 5.739519 5.334762 6.963784 6.636333 7.355656 9.391828 3.808868 2.508563 4.177164 5.022118 1.791328 0.000000 2.569500 6.391567 5.964080 8.725391 3.541636 3.991504 2.211153 3.509224 1.103329 4.764120 2.154812 5.430169 5.836119 5.239191 7.052345 6.568533 7.371211 9.368176 3.818228 4.213425 2.504542 2.568536 3.895803 4.294830 0.000000 3.077751 5.811861 4.786937 8.369676 2.856129 3.446395 2.180408 2.896822 1.110275 4.245528 2.144949 4.594467 5.011041 5.165923 6.357769 6.487895 6.998462 9.254979 2.613184 4.117558 3.090771 2.486330 2.780436 3.887890 1.789198 0.000000 6.812919 4.450697 3.316462 4.549429 2.754594 3.784014 3.947015 4.859238 4.983983 2.178175 5.559953 3.574810 1.096445 3.425536 2.165303 3.917571 3.432644 5.854198 2.329226 4.476982 4.630476 3.856688 4.641394 5.739044 5.912492 4.786369 0.000000 5.429883 4.012302 4.967267 4.652902 2.791829 3.151244 2.963119 4.452011 4.322993 2.182792 4.605667 3.964533 3.431666 1.097018 3.913478 2.161069 3.428743 4.944600 3.846303 2.566745 2.331068 3.381046 5.199670 5.011245 4.823194 5.084939 4.343247 0.000000 8.938068 5.617979 5.200696 2.563800 4.746331 5.673483 5.793273 7.022924 7.114692 3.463505 7.725660 5.292915 2.187542 3.910643 1.094175 3.435413 2.166392 4.025001 4.695749 6.020434 6.150138 5.551567 6.983700 7.792351 7.928466 7.088853 2.514438 5.007375 0.000000 7.898811 5.253789 6.358522 2.790472 4.743653 5.242875 5.147515 6.714517 6.638491 3.451736 7.036133 5.537972 3.915232 2.171247 3.451595 1.094172 2.192700 2.587858 5.582825 4.742963 4.644187 5.212224 7.335079 7.238450 7.123460 7.265457 5.011599 2.471823 4.346925 0.000000 6.458615 0.996749 2.398497 6.360787 4.287992 3.289741 5.661221 4.236996 6.282658 4.222412 5.640213 1.966957 4.498038 4.580854 5.082008 5.158526 5.388695 7.077342 4.554800 3.398638 5.791934 6.437951 4.447459 4.146533 7.280189 6.556321 4.685973 4.839792 5.659620 5.767657 0.000000 11.364901 7.776793 8.578453 2.048254 7.655828 8.305844 8.309420 9.850670 9.848681 6.135598 10.371863 8.135236 5.717256 5.368710 4.432751 3.963248 3.329003 1.099831 8.162381 8.039781 8.056179 8.118971 10.238844 10.412280 10.410302 10.243143 6.597585 6.041229 4.491768 3.681721 7.884338 0.000000 10.120927 7.295635 8.153770 2.134104 6.660147 7.398932 7.044378 8.890948 8.590653 5.210957 9.195805 7.544811 5.129327 4.230092 4.099315 2.878253 2.779337 1.107584 7.303815 7.038728 6.663859 6.819268 9.385649 9.496365 9.026690 9.085546 6.132251 4.738697 4.528126 2.381267 7.627708 1.804441 0.000000 10.066959 6.373827 7.533355 2.133661 6.648769 7.048952 7.330851 8.596474 8.828910 5.204165 9.156777 6.906141 5.119625 4.225948 4.090933 2.876773 2.775448 1.107610 7.313884 6.630632 6.950856 7.353148 9.106195 9.040714 9.407851 9.348502 6.117221 4.734397 4.517681 2.383741 6.553751 1.804621 1.809702 0.000000 0.7933160 0.2156685 0.1934048 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= 208 208 208 208 208 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 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= 50512 LenC2= 8806 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.544367688422 -842.554375199615 -0.010007511193 -842.804370475396 -0.249995275781 -842.707195763103 0.097174712293 -842.889477701486 -0.182281938382 -842.903411803302 -0.013934101817 -842.904255046147 -0.000843242845 -842.904379681530 -0.000124635383 -842.904388267274 -0.000008585744 -842.904486759316 -0.000098492043 -842.904486367363 0.000000391953 -842.904487161390 -0.000000794027 -842.904487247095 -0.000000085704 -842.904487272813 -0.000000025719 -842.904487275706 -0.000000002892 -842.904487275731 -0.000000000025 -842.904487275790 -0.000000000059 -842.904487275758 0.000000000032 -842.904487276 18 8.397827497247e+02 -4.589707434977e+03 1.596579266323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37875393e+00 -2.45651106e-01 4.36171988e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.065861740 -0.017383387 0.039659910 0.009712893 0.005522623 0.029518911 -0.007375655 0.024405561 -0.065237173 0.011849584 0.002209314 -0.003457562 -0.002184332 -0.001822954 -0.004996086 0.003382913 -0.000320589 0.001060933 0.005748096 -0.005166123 -0.004281852 -0.009377061 0.011765319 0.001370995 -0.003798486 -0.015421871 -0.004331933 -0.007349562 0.001902116 -0.007866718 0.047149182 0.013836416 -0.032465633 0.004775467 -0.023446442 0.049863214 -0.003964947 0.001562580 -0.005577228 -0.004215609 -0.001958230 0.004587625 0.000541249 -0.000306793 0.001164929 0.001530940 -0.001214035 0.004308384 0.001836629 0.004464928 -0.012891256 0.008644397 0.004201072 -0.010106794 0.001846143 -0.001428848 0.007928976 -0.001037167 0.004056353 -0.010726692 -0.000632865 0.001875790 0.000339046 -0.000291866 0.001583426 0.000499513 0.003828439 -0.002775442 -0.000359877 0.000444848 -0.004763469 -0.001708104 -0.001372829 0.004618922 0.001238083 0.001942195 0.003468804 -0.000213899 -0.002342068 0.000685636 -0.002064488 -0.002055780 -0.001278821 0.003197741 0.003561129 0.000820845 -0.001572058 0.003184783 -0.001663967 0.005517714 -0.001611493 -0.000721453 -0.004131785 0.003696448 -0.002188345 0.007126150 0.000335050 -0.007562078 0.005607658 -0.000538927 0.002443143 0.008999359 0.065861740 0.014242246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.919351513458 -842.919387582389 -0.000036068931 -842.919385129535 0.000002452854 -842.919387969651 -0.000002840115 -842.919388010241 -0.000000040591 -842.919388020781 -0.000000010539 -842.919388021546 -0.000000000765 -842.919388021590 -0.000000000044 -842.919388021606 -0.000000000017 -842.919388022 9 8.388813552653e+02 -4.555774114955e+03 1.580123037935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818719 -18.795810 -18.773477 -18.761366 -10.043285 -9.995150 -9.968056 -9.954728 -9.937937 -9.927022 -9.917556 -9.914567 -9.914522 -9.912692 -9.912449 -9.911809 -9.909396 -9.906118 -1.023885 -0.971231 -0.956041 -0.943311 -0.792987 -0.769618 -0.710358 -0.704975 -0.684138 -0.665413 -0.632805 -0.613448 -0.571172 -0.556640 -0.542461 -0.519216 -0.494164 -0.483911 -0.449381 -0.445625 -0.432997 -0.423137 -0.418160 -0.416214 -0.412314 -0.405429 -0.398551 -0.386134 -0.381146 -0.374308 -0.368875 -0.366800 -0.349592 -0.342599 -0.339527 -0.330607 -0.326953 -0.313242 -0.309287 -0.297871 -0.295186 -0.282164 -0.281445 -0.273399 -0.240881 -0.231826 -0.202447 -0.194737 -0.076716 -0.054806 -0.043971 -0.030763 0.033464 0.039903 0.073023 0.079258 0.089349 0.091710 0.096675 0.099206 0.105606 0.117542 0.123715 0.128875 0.138594 0.143260 0.154762 0.156724 0.159065 0.164291 0.164608 0.172157 0.176930 0.185828 0.192622 0.197503 0.201211 0.208758 0.211171 0.226143 0.228916 0.237433 0.244232 0.255379 0.259208 0.279197 0.284232 0.289707 0.293425 0.301887 0.305295 0.311841 0.320512 0.327089 0.341345 0.346360 0.354564 0.358045 0.367912 0.376206 0.380418 0.387526 0.393931 0.405880 0.413423 0.418060 0.425089 0.432091 0.433659 0.450547 0.462503 0.464741 0.475518 0.478726 0.485817 0.496099 0.506866 0.517917 0.526313 0.542151 0.559395 0.565830 0.586341 0.609371 0.615147 0.622332 0.636577 0.650999 0.696260 0.703096 0.714108 0.731633 0.749695 0.765525 0.780363 0.784371 0.793080 0.812032 0.827747 0.846538 0.854016 0.864658 0.881081 0.890300 0.897704 0.920023 0.923994 0.941571 0.974190 0.979000 1.001481 1.019918 1.040647 1.044223 1.050416 1.055632 1.084333 1.088494 1.103219 1.126790 1.163710 1.168055 1.188059 1.213623 1.233600 1.253536 1.287809 1.316308 1.388030 1.426889 1.430875 1.493102 1.631421 1.647235 1.730766 1.786261 22.295959 22.399067 22.484370 22.508157 22.534787 22.574404 22.589519 22.609925 22.635285 22.655449 22.664089 22.694360 22.722776 22.786026 41.449528 41.525363 41.548244 41.557201 29.115910 29.116495 29.116924 29.117029 15.956428 15.956716 15.957081 15.958341 15.956554 15.957399 15.954962 15.957118 15.954887 15.954446 15.955501 15.954291 15.954715 15.954366 2.512142 2.539284 2.641962 2.853172 1.436122 1.491137 1.467973 1.611156 1.592317 1.637711 1.682317 1.659995 1.424223 1.517724 1.739905 1.524055 1.191150 1.365347 1.590555 1.470069 1.381632 1.353151 1.924219 1.235331 1.399116 1.320215 1.290381 1.424609 1.465811 1.472759 1.577804 1.402936 1.652822 1.938410 1.333990 1.357133 1.384413 1.595868 1.486361 1.438850 1.740297 2.276796 1.990206 1.607297 2.419232 1.140982 2.312378 1.720201 2.105534 2.287574 1.375832 1.661337 1.559673 1.878106 1.148868 1.250669 1.198413 1.654297 1.203085 1.220878 1.328136 1.111332 1.547191 1.548745 1.372766 1.710825 1.287012 1.476498 1.713743 1.208356 1.387692 1.415277 1.336594 1.773338 1.543565 1.516878 1.537182 1.595989 1.237741 1.153182 1.509499 1.518178 1.381069 1.400727 1.343256 1.947774 1.792325 1.526693 2.017682 1.648731 1.496800 1.687862 2.094942 1.668568 1.553795 1.720831 1.698867 1.573392 1.726060 1.716279 2.190563 2.172701 1.996086 1.855615 1.740473 2.230805 2.070441 2.023963 1.660549 2.161372 2.193767 2.073166 2.139662 2.561115 2.337277 1.975810 2.116508 3.001330 1.927462 2.030652 2.079207 2.160064 2.496186 2.711932 2.827054 2.263577 2.406395 2.254319 2.330913 2.340825 2.374971 2.289546 2.496950 2.407105 2.611291 2.579047 2.448756 2.665434 2.749677 2.518695 2.899612 2.768245 2.800748 2.614425 2.742399 2.911811 2.850625 3.049014 2.972119 2.929863 2.691946 2.875681 2.693214 2.886995 2.838392 2.972010 2.761600 3.027302 2.683240 2.795052 2.799312 2.778773 2.909947 2.695602 2.666881 2.704884 2.778105 2.747989 2.828334 2.944313 2.991783 3.157798 4.743582 5.052384 5.260117 5.386277 57.411654 57.406745 57.408912 57.391359 57.408822 57.408371 57.409383 57.406883 57.385890 57.385341 57.389613 57.388415 57.399196 57.383699 105.853859 105.844928 105.840646 105.841269 8.388813552653D+02 PT2698.800S 2018-04-18T07:58:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.156339 -0.407932 -0.207330 -0.256842 -0.287853 -0.173836 -0.451346 -0.589374 -0.533679 0.561587 0.175195 0.146535 -0.436846 -0.384597 -0.369425 -0.405535 0.319462 -0.540348 0.238498 0.272659 0.220287 0.235797 0.260073 0.252794 0.248190 0.231895 0.244632 0.225457 0.257094 0.244595 0.376055 0.245229 0.222621 0.222624 0.00000 -9.99515 -9.96806 -9.95473 -9.93794 -9.92702 -9.91756 -9.91457 -9.91452 -9.91269 -9.91245 -9.91181 -9.90940 -9.90612 -1.02388 -0.97123 -0.95604 -0.94331 -0.79299 -0.76962 -0.71036 -0.70497 -0.68414 -0.66541 -0.63280 -0.61345 -0.57117 -0.55664 -0.54246 -0.51922 -0.49416 -0.48391 -0.44938 -0.44563 -0.43300 -0.42314 -0.41816 -0.41621 -0.41231 -0.40543 -0.39855 -0.38613 -0.38115 -0.37431 -0.36888 -0.36680 -0.34959 -0.34260 -0.33953 -0.33061 -0.32695 -0.31324 -0.30929 -0.29787 -0.29519 -0.28216 -0.28145 -0.27340 -0.24088 -0.23183 -0.20245 -0.19474 -0.07672 -0.05481 -0.04397 -0.03076 0.03346 0.03990 0.07302 0.07926 0.08935 0.09171 0.09667 0.09921 0.10561 0.11754 0.12371 0.12888 0.13859 0.14326 0.15476 0.15672 0.15906 0.16429 0.16461 0.17216 0.17693 0.18583 0.19262 0.19750 0.20121 0.20876 0.21117 0.22614 0.22892 0.23743 0.24423 0.25538 0.25921 0.27920 0.28423 0.28971 0.29343 0.30189 0.30530 0.31184 0.32051 0.32709 0.34135 0.34636 0.35456 0.35805 0.36791 0.37621 0.38042 0.38753 0.39393 0.40588 0.41342 0.41806 0.42509 0.43209 0.43366 0.45055 0.46250 0.46474 0.47552 0.47873 0.48582 0.49610 0.50687 0.51792 0.52631 0.54215 0.55939 0.56583 0.58634 0.60937 0.61515 0.62233 0.63658 0.65100 0.69626 0.70310 0.71411 0.73163 0.74969 0.76553 0.78036 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6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85913 0.97996 0.85899 1.02294 1.32930 1.00941 0.25789 0.42682 0.31573 1.13239 0.85934 0.95753 0.88669 1.20806 1.06909 1.16301 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0.81408 0.74859 0.55039 0.92696 0.80372 0.89686 0.08056 0.23495 0.12432 1.17431 0.81408 0.74443 0.54300 0.91563 0.81684 0.90548 0.04729 0.26111 0.15333 1.17448 0.81402 0.77602 0.32686 0.75827 0.82821 0.93949 -0.03010 0.16222 -0.06327 1.17435 0.81432 0.74829 0.68703 0.90983 0.94436 0.78097 0.19779 0.17941 0.10175 0.51418 0.24818 0.51287 0.21664 0.51453 0.26855 0.51269 0.25162 0.50379 0.24238 0.50866 0.23764 0.50925 0.24104 0.50629 0.27024 0.51542 0.24155 0.51698 0.26107 0.51149 0.23730 0.51571 0.24573 0.47248 0.14764 0.51295 0.24072 0.51180 0.26746 0.51174 0.26732 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.192719 -0.401777 -0.239181 -0.264501 -0.280420 -0.181132 -0.445268 -0.565763 -0.517074 0.542477 0.195605 0.165592 -0.432583 -0.392722 -0.354778 -0.375514 0.313800 -0.538111 0.237631 0.270486 0.216921 0.235697 0.253830 0.253697 0.249706 0.223465 0.243037 0.221949 0.251210 0.238556 0.379879 0.246329 0.220733 0.220941 0.00000 1.40201525e+00 -2.41773603e-01 3.64523188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5636 -0.6145 0.9265 3.7330 -116.7318 -102.9526 -103.5285 -4.5770 16.5244 4.2849 -8.9941 4.7850 4.2091 -4.5770 16.5244 4.2849 184.5641 30.0387 -11.7500 5.1900 18.1831 4.4573 22.6038 -6.6624 18.1070 -26.9288 -5796.2666 -1059.6251 -581.6639 -310.2496 427.3228 11.9312 97.8510 -50.0200 -3.4405 -1156.5595 -980.1178 -321.1260 29.3270 -17.7764 -0.2531 0 -842.919388 8.144E-9 1.722E-5 -6.6869295,3.5575337,3.1293958,-3.4028594,12.2855039,3.1857227 C01 [X(C14H16O4)] 1.4020153 -0.2417736 0.3645232 @ 0.000008890 0.000015074 -0.000013273 0.000011407 0.000007770 0.000024491 0.000030424 0.000001690 0.000063511 0.000003037 -0.000009533 0.000001237 0.000009648 -0.000014287 0.000003408 -0.000009783 0.000028199 -0.000026191 0.000001835 0.000012426 -0.000004876 0.000043533 0.000006408 0.000047418 -0.000006974 0.000000979 0.000028109 -0.000003671 0.000003664 0.000009667 -0.000002814 0.000005209 -0.000049053 -0.000049300 -0.000035392 -0.000078456 0.000003008 0.000008330 0.000003510 0.000004653 -0.000003154 -0.000010209 0.000006113 -0.000005443 0.000013126 0.000006454 -0.000002414 0.000000876 -0.000026126 -0.000004545 0.000016406 0.000000100 -0.000012886 0.000019864 -0.000000756 -0.000005131 -0.000012656 0.000009565 -0.000003076 0.000006416 -0.000008751 0.000000786 -0.000001994 -0.000006028 0.000000872 0.000000799 -0.000011651 -0.000000095 -0.000013194 0.000001328 -0.000001358 -0.000005877 -0.000000447 0.000012409 -0.000007403 -0.000003059 0.000014604 -0.000006950 0.000006228 -0.000002489 0.000004128 0.000000532 -0.000003805 -0.000004227 -0.000002672 -0.000005055 0.000004560 -0.000010375 -0.000005213 -0.000003466 0.000007033 0.000017640 -0.000009014 -0.000003705 -0.000009210 0.000002751 -0.000004954 0.000001198 0.000001083 -0.000002723 -0.000014171 -0.000004524 232.1473999999999 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000295622 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12904.inp" -scrdir="/scratch/" chk=000295622-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 000295622 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000031 0.030697 0.009238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.8503255642 212 496 212 66 66 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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598104 0.000000 5.500952 2.321288 0.000000 9.699286 6.212831 6.700800 0.000000 4.196218 3.536345 3.061398 5.780617 0.000000 3.605383 2.424612 2.468456 6.533763 1.567439 0.000000 3.591718 4.805110 4.497232 6.560637 1.552464 2.548034 0.000000 2.440863 3.471831 3.062496 8.056528 2.582512 1.560132 2.989916 0.000000 2.446695 5.433165 4.868362 8.073453 2.577810 3.009829 1.551805 2.581741 0.000000 5.582477 3.597582 3.530346 4.252601 1.528937 2.565294 2.561131 3.944841 3.941552 0.000000 1.258976 4.786971 4.463522 8.625105 2.986491 2.562147 2.541470 1.529131 1.525259 4.431503 0.000000 4.857574 1.397667 1.252096 6.350336 2.525244 1.521186 3.889458 2.501157 4.388940 2.989742 3.872895 0.000000 6.753440 4.158835 3.633406 3.685911 2.559761 3.595985 3.693226 4.902905 4.971516 1.420379 5.538900 3.528872 0.000000 6.002621 3.892776 4.558371 3.763021 2.573152 3.226268 3.128993 4.671825 4.604894 1.416143 5.016215 3.745321 2.429648 0.000000 8.024550 4.884033 4.702989 2.384759 3.862306 4.789078 4.872516 6.198951 6.259189 2.466058 6.841992 4.576998 1.406841 2.816622 0.000000 7.403775 4.660686 5.459800 2.499365 3.877431 4.521053 4.462501 6.021841 5.975764 2.469636 6.428330 4.751796 2.821204 1.412717 2.452540 0.000000 8.310605 5.107767 5.519801 1.403957 4.380642 5.169790 5.187704 6.678153 6.688028 2.851825 7.224726 5.103755 2.442796 2.443892 1.416775 1.417397 0.000000 10.288706 6.877641 7.740307 1.464554 6.659341 7.291810 7.277676 8.830892 8.814865 5.155851 9.315623 7.213534 4.894152 4.302493 3.725376 2.890786 2.452638 0.000000 4.539867 3.970073 2.773701 6.186914 1.109180 2.162289 2.171468 2.778036 2.786874 2.149341 3.280973 2.717311 2.599444 3.456445 4.004722 4.618269 4.833860 7.234817 0.000000 3.685558 2.410535 3.318249 6.439090 2.196561 1.104764 2.818564 2.193543 3.418371 2.812264 2.882058 2.142340 4.039098 2.953588 5.041000 4.218526 5.116496 6.988510 3.080645 0.000000 3.658247 4.861755 5.065577 6.480332 2.190507 2.816560 1.107550 3.391056 2.183032 2.819014 2.851929 4.226475 4.140366 2.854152 5.135783 4.165245 5.148051 6.985547 3.091843 2.635432 0.000000 4.498893 5.642863 5.153486 6.375291 2.181092 3.507784 1.105422 3.998287 2.187960 2.768522 3.492490 4.695692 3.635254 3.355249 4.709185 4.500734 5.072213 7.136297 2.516734 3.820508 1.774360 0.000000 3.079709 3.865736 2.734368 8.345895 2.857953 2.176424 3.432574 1.109461 2.903225 4.244239 2.154309 2.662039 4.932487 5.225605 6.288099 6.528263 6.982419 9.265275 2.600730 3.089024 4.098227 4.269687 0.000000 2.555447 3.432555 3.428979 8.698763 3.546816 2.213493 3.967742 1.103562 3.506676 4.768036 2.155902 2.801100 5.739519 5.334763 6.963784 6.636333 7.355657 9.391828 3.808868 2.508563 4.177164 5.022118 1.791327 0.000000 2.569500 6.391567 5.964079 8.725391 3.541636 3.991503 2.211152 3.509224 1.103328 4.764120 2.154812 5.430169 5.836119 5.239191 7.052345 6.568533 7.371212 9.368176 3.818228 4.213424 2.504543 2.568536 3.895803 4.294830 0.000000 3.077751 5.811860 4.786936 8.369676 2.856128 3.446394 2.180407 2.896821 1.110275 4.245528 2.144949 4.594466 5.011041 5.165923 6.357768 6.487895 6.998461 9.254978 2.613183 4.117557 3.090771 2.486330 2.780436 3.887890 1.789198 0.000000 6.812920 4.450696 3.316462 4.549429 2.754594 3.784013 3.947015 4.859238 4.983983 2.178174 5.559953 3.574810 1.096445 3.425535 2.165303 3.917571 3.432644 5.854197 2.329226 4.476982 4.630475 3.856687 4.641394 5.739044 5.912492 4.786368 0.000000 5.429884 4.012302 4.967267 4.652902 2.791829 3.151244 2.963119 4.452011 4.322994 2.182793 4.605667 3.964533 3.431666 1.097018 3.913477 2.161069 3.428743 4.944599 3.846304 2.566745 2.331067 3.381046 5.199670 5.011246 4.823194 5.084939 4.343247 0.000000 8.938068 5.617980 5.200697 2.563800 4.746332 5.673483 5.793273 7.022924 7.114692 3.463505 7.725660 5.292915 2.187542 3.910643 1.094175 3.435414 2.166391 4.025001 4.695750 6.020434 6.150138 5.551567 6.983701 7.792352 7.928467 7.088852 2.514438 5.007376 0.000000 7.898812 5.253790 6.358523 2.790472 4.743654 5.242875 5.147516 6.714518 6.638492 3.451737 7.036133 5.537973 3.915232 2.171247 3.451595 1.094172 2.192701 2.587858 5.582826 4.742964 4.644187 5.212225 7.335079 7.238451 7.123460 7.265457 5.011599 2.471823 4.346925 0.000000 6.458616 0.996749 2.398497 6.360788 4.287992 3.289741 5.661221 4.236996 6.282659 4.222413 5.640213 1.966958 4.498038 4.580854 5.082008 5.158526 5.388695 7.077342 4.554800 3.398639 5.791934 6.437951 4.447459 4.146533 7.280189 6.556320 4.685973 4.839792 5.659620 5.767658 0.000000 11.364901 7.776793 8.578453 2.048254 7.655828 8.305844 8.309419 9.850670 9.848681 6.135598 10.371863 8.135236 5.717256 5.368710 4.432751 3.963248 3.329003 1.099831 8.162381 8.039781 8.056178 8.118970 10.238844 10.412280 10.410301 10.243142 6.597584 6.041229 4.491768 3.681720 7.884338 0.000000 10.120927 7.295635 8.153770 2.134104 6.660148 7.398933 7.044378 8.890948 8.590653 5.210956 9.195805 7.544811 5.129326 4.230091 4.099315 2.878253 2.779337 1.107584 7.303815 7.038728 6.663859 6.819268 9.385649 9.496365 9.026690 9.085546 6.132251 4.738697 4.528126 2.381266 7.627709 1.804441 0.000000 10.066959 6.373827 7.533355 2.133661 6.648770 7.048952 7.330851 8.596474 8.828910 5.204165 9.156777 6.906142 5.119625 4.225947 4.090933 2.876773 2.775447 1.107609 7.313884 6.630633 6.950855 7.353147 9.106195 9.040714 9.407850 9.348502 6.117221 4.734396 4.517681 2.383740 6.553752 1.804621 1.809701 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,13,14,9,15,16,7,8,10,11,17,5,6,12,1,2,3,4/E:(2,3)(5,6)/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,14.3,15.1,17.1/rA:34O1OO1OCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s5;s1s8s9;s2s3s6;s10;s10;s13;s14;s4s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s9;s13;s14;s15;s16;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7933160 0.2156685 0.1934048 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= 50512 LenC2= 8806 LenP2D= 28927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.567713688522 -842.519243613864 0.048470074658 -842.788111206197 -0.268867592333 -842.704960865452 0.083150340745 -842.886765888672 -0.181805023220 -842.917760322522 -0.030994433850 -842.919026789431 -0.001266466909 -842.919252499974 -0.000225710543 -842.919273538915 -0.000021038941 -842.919275771195 -0.000002232280 -842.919373386270 -0.000097615075 -842.919373815542 -0.000000429272 -842.919373694076 0.000000121467 -842.919373887921 -0.000000193845 -842.919373903441 -0.000000015521 -842.919373904307 -0.000000000866 -842.919373904479 -0.000000000171 -842.919373904477 0.000000000002 -842.919373904459 0.000000000018 -842.919373904 19 8.388814689165e+02 -4.555774349109e+03 1.580123180724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736098. 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= 22578 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= 9.64D-15 1.00D-09 XBig12= 3.29D+02 1.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 1.16D+02 2.04D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 4.87D-01 7.15D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 2.63D-04 1.69D-03. 70 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.02D-08 1.57D-05. 7 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 2.31D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 8.43D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.178 -10.761 128.142 3.142 10.997 135.752 347.900 -24.811 205.520 -3.030 49.549 295.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2446.600S 2018-04-18T08:09:09.000+02:00 -18.81871 -18.79581 -18.77347 -18.76136 -10.04328 -9.99515 -9.96805 -9.95473 -9.93794 -9.92702 -9.91755 -9.91457 -9.91452 -9.91269 -9.91245 -9.91181 -9.90940 -9.90612 -1.02388 -0.97123 -0.95604 -0.94331 -0.79299 -0.76962 -0.71036 -0.70497 -0.68414 -0.66541 -0.63280 -0.61345 -0.57117 -0.55664 -0.54246 -0.51921 -0.49416 -0.48391 -0.44938 -0.44563 -0.43300 -0.42313 -0.41816 -0.41621 -0.41231 -0.40543 -0.39855 -0.38613 -0.38115 -0.37431 -0.36887 -0.36680 -0.34959 -0.34260 -0.33953 -0.33061 -0.32695 -0.31324 -0.30929 -0.29787 -0.29518 -0.28216 -0.28144 -0.27340 -0.24088 -0.23183 -0.20244 -0.19474 -0.07671 -0.05480 -0.04397 -0.03076 0.03347 0.03990 0.07302 0.07926 0.08935 0.09171 0.09668 0.09921 0.10561 0.11755 0.12372 0.12888 0.13859 0.14326 0.15476 0.15673 0.15907 0.16429 0.16461 0.17216 0.17693 0.18583 0.19263 0.19750 0.20121 0.20876 0.21117 0.22615 0.22892 0.23744 0.24424 0.25539 0.25922 0.27920 0.28424 0.28972 0.29343 0.30189 0.30530 0.31184 0.32052 0.32709 0.34135 0.34636 0.35457 0.35805 0.36792 0.37621 0.38043 0.38753 0.39394 0.40589 0.41342 0.41807 0.42510 0.43210 0.43369 0.45055 0.46251 0.46475 0.47552 0.47874 0.48583 0.49610 0.50687 0.51792 0.52631 0.54216 0.55942 0.56583 0.58635 0.60938 0.61515 0.62234 0.63659 0.65101 0.69626 0.70311 0.71412 0.73164 0.74970 0.76553 0.78036 0.78438 0.79308 0.81204 0.82774 0.84654 0.85402 0.86466 0.88108 0.89030 0.89771 0.92002 0.92399 0.94157 0.97419 0.97900 1.00148 1.01993 1.04065 1.04423 1.05042 1.05564 1.08433 1.08849 1.10322 1.12679 1.16371 1.16806 1.18806 1.21362 1.23360 1.25354 1.28781 1.31631 1.38803 1.42689 1.43087 1.49311 1.63142 1.64724 1.73077 1.78627 22.29596 22.39907 22.48437 22.50815 22.53479 22.57441 22.58952 22.60993 22.63529 22.65545 22.66409 22.69436 22.72278 22.78603 41.44953 41.52537 41.54825 41.55720 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.192731 -0.401792 -0.239196 -0.264521 -0.280259 -0.181337 -0.445305 -0.565711 -0.517097 0.542388 0.195641 0.165688 -0.432576 -0.392716 -0.354794 -0.375494 0.313851 -0.538095 0.237615 0.270515 0.216921 0.235697 0.253823 0.253695 0.249709 0.223461 0.243044 0.221966 0.251215 0.238533 0.379875 0.246327 0.220726 0.220934 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.192731 -0.021917 -0.239196 -0.264521 -0.042644 0.089178 0.007313 -0.058193 -0.043927 0.542388 0.195641 0.165688 -0.189531 -0.170750 -0.103579 -0.136961 0.313851 0.149892 0.00000 -1.40861238e+00 -2.65760787e-01 -3.20302792e-01 2.17178359e+02 -1.07609898e+01 1.28141700e+02 3.14234413e+00 1.09968977e+01 1.35752103e+02 -4.4333 0.0007 0.0008 0.0009 10.6084 12.4348 23.8560 26.2291 41.8736 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 23.6050 26.1959 41.7795 46.7991 87.1466 102.2898 118.6800 136.2076 178.5832 206.5702 222.2811 230.9554 249.2952 283.7920 315.6161 397.2783 403.1589 413.0029 432.7399 451.5748 480.6130 500.0891 537.3048 542.0858 598.6477 606.9809 632.3769 652.6165 715.9434 735.7571 746.3467 757.3372 809.3712 813.3506 820.4799 836.6023 878.1315 914.5678 932.6700 960.8176 965.5816 971.7701 988.5986 1003.5995 1038.3289 1051.5230 1075.4331 1076.7136 1110.1378 1112.2534 1122.5641 1155.8293 1179.6614 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