Gaussian 09 GINC-KIMIK2022 CBGUSER 000243742 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,19,14,16,15,17,7,9,8,10,12,13,5,6,11,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s3;s4;;s5s11;s6s11;s7;s8;s9;s10;s14s16;s15s17;s11;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7636.inp" -scrdir="/scratch/" chk=000243742.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 000243742 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 4 21 5 6 7 9 8 10 12 22 13 23 14 24 15 25 16 26 17 27 12 13 20 28 29 18 30 19 31 18 32 19 33 34 35 36 37 38 1.5174 1.5187 1.5187 1.129 1.4045 1.4016 1.4051 1.4017 1.4049 1.4019 1.395 1.0892 1.3964 1.0908 1.3965 1.0885 1.3966 1.0885 1.3981 1.0903 1.398 1.0902 1.4044 1.4031 1.4944 1.088 1.0881 1.399 1.0886 1.3989 1.0887 1.3976 1.0888 1.3977 1.0888 1.0875 1.0875 1.0979 1.098 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 5 1 1 7 1 1 8 2 2 12 2 2 13 3 3 14 4 4 15 3 3 16 4 4 17 12 12 13 5 5 11 6 6 11 7 7 18 8 8 19 9 9 18 10 10 19 14 14 16 15 15 17 11 11 11 36 36 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 6 7 9 9 8 10 10 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 13 20 20 11 28 28 11 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 36 37 38 37 38 38 112.0298 111.7732 106.9852 111.8242 106.8833 106.9638 118.8488 122.0084 119.1418 118.6496 121.9552 119.3946 118.7015 121.8902 119.4074 120.494 119.9891 119.5155 120.4389 120.0752 119.4854 120.2264 120.0514 119.7205 120.2156 120.0488 119.7338 120.1708 120.1407 119.6877 120.1654 120.1399 119.6942 119.1926 120.3266 120.477 120.3222 119.7054 119.9725 120.4098 119.5749 120.0153 120.2103 119.8384 119.9513 120.2142 119.834 119.9518 120.3015 119.7133 119.9852 120.2966 119.7196 119.9839 119.6953 120.1201 120.1846 119.6996 120.1217 120.1787 112.3583 112.26 110.6279 106.9461 107.1563 107.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 4 4 21 21 2 2 4 4 21 21 2 2 3 3 21 21 1 1 6 6 1 1 5 5 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 22 22 2 2 23 23 3 3 24 24 4 4 25 25 3 3 26 26 4 4 27 27 13 13 20 20 12 12 20 20 12 12 12 13 13 13 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 6 5 6 5 6 7 9 7 9 7 9 8 10 8 10 8 10 12 22 12 22 13 23 13 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 11 28 11 28 11 29 11 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 5 28 5 28 6 29 6 29 36 37 38 36 37 38 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 81.1298 -98.4982 -152.4666 27.9054 -35.6898 144.6822 -154.1976 26.0755 79.4265 -100.3004 -37.3167 142.9564 80.3519 -99.3018 -153.1324 27.2138 -36.4378 143.9084 -179.8951 -0.3276 -0.2563 179.3112 179.9577 -0.2896 0.3308 -179.9165 179.9879 -0.4854 -0.2781 179.2487 -179.9008 -0.2223 0.3743 -179.9473 -179.9772 -0.4731 -0.3147 179.1894 -179.9331 -0.2188 0.4156 -179.8701 0.0713 -179.939 -179.4982 0.4915 -0.2213 179.6849 -179.9755 -0.0693 0.0183 179.9854 -179.51 0.4571 0.0255 179.99 -179.4802 0.4843 -0.2121 179.754 -179.892 0.0741 -0.2285 179.7422 -179.9441 0.0266 0.0419 -179.9477 -179.2494 0.7609 0.0326 -179.8732 179.3229 -0.5829 -152.5415 -31.9507 87.7466 28.1763 148.7671 -91.5356 0.1466 -179.8648 -179.8204 0.1682 0.1645 -179.8578 -179.7999 0.1778 -0.05 179.9614 179.984 -0.0046 -0.0633 179.9591 179.9661 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11071 LenP2D= 35902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00212 0.00543 0.00557 0.01405 0.01434 0.01481 0.01577 0.02014 0.02052 0.02056 0.02078 0.02079 0.02082 0.02086 0.02090 0.02093 0.02096 0.02101 0.02106 0.02110 0.02112 0.02114 0.02116 0.02117 0.02120 0.02121 0.02122 0.02128 0.02133 0.02228 0.05708 0.06472 0.06520 0.07192 0.07246 0.15632 0.15929 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16024 0.16047 0.16419 0.19073 0.19358 0.21979 0.21998 0.22000 0.22002 0.22035 0.23004 0.23476 0.23599 0.23906 0.24803 0.24958 0.25104 0.26979 0.30429 0.30572 0.30937 0.32614 0.33505 0.33760 0.33893 0.34506 0.34733 0.34785 0.34887 0.34927 0.34954 0.34962 0.34969 0.34982 0.34985 0.35013 0.35044 0.35100 0.35108 0.36891 0.41476 0.41555 0.41617 0.41625 0.41705 0.42064 0.45014 0.45050 0.45125 0.45249 0.45342 0.45563 0.45695 0.45936 0.46099 0.46189 0.47100 0.49026 RFO step: Lambda=-1.48969411D-08. 1 2 3 0.00315520 0.00001789 0.00000000 0.00001726 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.90858 2.91045 2.90951 2.09784 2.68152 2.67444 2.68235 2.67675 2.68183 2.67742 2.66409 2.07415 2.67214 2.07038 2.66678 2.07396 2.66745 2.07397 2.67341 2.07031 2.67270 2.07051 2.68348 2.67756 2.87109 2.07367 2.07338 2.67423 2.07123 2.67381 2.07124 2.67042 2.07144 2.67070 2.07139 2.07096 2.07093 2.08625 2.08815 2.09299 1.97055 1.96478 1.85113 1.96348 1.85085 1.85115 2.07980 2.14364 2.05948 2.07382 2.14070 2.06839 2.07705 2.13769 2.06814 2.11415 2.08184 2.08717 2.10858 2.08741 2.08711 2.11221 2.08142 2.08954 2.11181 2.08185 2.08951 2.10595 2.08538 2.09176 2.10659 2.08609 2.09039 2.05444 2.11115 2.11738 2.11236 2.08748 2.08334 2.11734 2.08337 2.08246 2.09512 2.09283 2.09523 2.09558 2.09251 2.09510 2.10058 2.08850 2.09410 2.10017 2.08884 2.09416 2.08413 2.09939 2.09966 2.08407 2.09922 2.09988 1.94629 1.94643 1.93904 1.88527 1.87364 1.86960 1.35719 -1.75917 -2.67938 0.48744 -0.66242 2.50441 -2.70393 0.46329 1.33197 -1.78400 -0.68416 2.48306 1.38033 -1.73448 -2.65257 0.51581 -0.63662 2.53176 -3.12023 0.01323 -0.00266 3.13081 3.11809 -0.03703 0.00145 3.12951 -3.11762 0.01685 -0.00058 3.13389 3.11495 -0.04137 -0.00109 3.12578 -3.11699 0.01930 -0.00111 3.13518 3.11443 -0.04336 -0.00050 3.12489 -0.00080 -3.13999 -3.13424 0.00975 0.00325 3.14034 -3.12481 0.01228 0.00207 -3.13751 -3.13237 0.01124 0.00227 -3.13644 -3.13399 0.01048 0.00127 3.13861 -3.12554 0.01180 0.00095 3.13773 -3.12440 0.01237 0.00536 -3.13863 -3.11396 0.02523 -0.00657 3.13952 3.11266 -0.02443 -2.79836 -0.68905 1.39538 0.36631 2.47563 -1.72313 -0.00187 -3.13875 3.13771 0.00083 -0.00180 -3.13791 3.13691 0.00080 0.00022 3.13710 -3.13711 -0.00023 0.00021 3.13632 -3.13656 -0.00044 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00104 0.00102 0.00106 0.00102 0.00105 -0.00048 -0.00059 -0.00052 -0.00062 -0.00049 -0.00059 -0.00004 -0.00010 0.00010 0.00004 0.00012 0.00005 -0.00003 -0.00010 0.00014 0.00005 0.00010 0.00001 -0.00002 -0.00017 0.00001 -0.00014 -0.00008 -0.00013 0.00003 -0.00003 0.00016 0.00008 0.00005 -0.00002 0.00000 0.00003 0.00006 0.00008 -0.00014 -0.00006 -0.00007 0.00001 -0.00005 -0.00006 0.00004 0.00003 0.00001 -0.00002 0.00006 0.00003 -0.00018 -0.00003 -0.00003 0.00012 -0.00017 -0.00003 -0.00009 0.00004 -0.00016 -0.00019 -0.00016 -0.00019 0.00024 0.00015 0.00024 0.00015 -0.00104 -0.00116 -0.00112 -0.00104 -0.00116 -0.00112 -0.00012 0.00004 -0.00011 0.00005 -0.00013 0.00001 -0.00009 0.00004 0.00024 0.00007 0.00009 -0.00008 0.00020 0.00007 0.00007 -0.00007 -0.00003 -0.00004 0.00005 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00007 -0.00005 -0.00005 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00000 0.00005 -0.00001 0.00004 -0.00006 0.00011 0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00007 -0.00006 -0.00006 0.00004 0.00009 0.00000 -0.00001 0.00005 -0.00007 0.00001 0.00003 -0.00003 0.00000 -0.00013 0.00015 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00004 0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00014 0.00013 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00012 -0.00014 0.00006 -0.00002 0.00029 -0.00005 0.00040 0.00038 0.00043 0.00040 0.00041 0.00038 0.00132 0.00135 0.00138 0.00140 0.00134 0.00136 -0.00120 -0.00131 -0.00125 -0.00136 -0.00121 -0.00132 0.00008 0.00014 0.00010 0.00017 -0.00006 -0.00023 -0.00008 -0.00025 0.00012 0.00007 0.00009 0.00005 -0.00003 -0.00017 -0.00001 -0.00014 -0.00011 -0.00013 0.00000 -0.00002 0.00014 0.00010 0.00004 -0.00001 0.00008 0.00012 0.00002 0.00005 -0.00012 -0.00006 0.00005 0.00011 -0.00004 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00005 0.00003 -0.00013 -0.00003 0.00001 0.00011 -0.00010 -0.00001 -0.00005 0.00004 -0.00028 -0.00031 -0.00060 -0.00064 0.00030 0.00024 0.00062 0.00056 -0.01248 -0.01270 -0.01281 -0.01282 -0.01303 -0.01314 -0.00009 0.00001 -0.00010 0.00000 -0.00008 -0.00003 -0.00006 -0.00002 0.00018 0.00007 0.00008 -0.00003 0.00012 0.00007 0.00003 -0.00002 2.90855 2.91041 2.90956 2.09784 2.68154 2.67440 2.68235 2.67677 2.68189 2.67737 2.66403 2.07415 2.67220 2.07038 2.66678 2.07396 2.66740 2.07397 2.67340 2.07030 2.67275 2.07050 2.68352 2.67751 2.87120 2.07369 2.07336 2.67423 2.07123 2.67385 2.07124 2.67042 2.07144 2.67064 2.07139 2.07095 2.07093 2.08618 2.08822 2.09291 1.97049 1.96472 1.85117 1.96358 1.85084 1.85114 2.07986 2.14358 2.05949 2.07386 2.14067 2.06839 2.07692 2.13785 2.06812 2.11415 2.08182 2.08719 2.10857 2.08739 2.08715 2.11221 2.08139 2.08957 2.11183 2.08180 2.08954 2.10595 2.08534 2.09181 2.10659 2.08614 2.09034 2.05445 2.11102 2.11750 2.11236 2.08748 2.08335 2.11734 2.08338 2.08245 2.09512 2.09285 2.09521 2.09558 2.09254 2.09507 2.10057 2.08851 2.09410 2.10019 2.08880 2.09418 2.08414 2.09938 2.09966 2.08406 2.09920 2.09991 1.94617 1.94629 1.93910 1.88525 1.87393 1.86955 1.35759 -1.75880 -2.67896 0.48784 -0.66201 2.50479 -2.70262 0.46463 1.33334 -1.78260 -0.68282 2.48443 1.37913 -1.73579 -2.65382 0.51445 -0.63784 2.53043 -3.12016 0.01337 -0.00255 3.13097 3.11804 -0.03726 0.00137 3.12926 -3.11750 0.01692 -0.00049 3.13394 3.11492 -0.04153 -0.00109 3.12564 -3.11709 0.01917 -0.00110 3.13516 3.11458 -0.04326 -0.00047 3.12488 -0.00072 -3.13988 -3.13423 0.00980 0.00313 3.14028 -3.12476 0.01239 0.00202 -3.13754 -3.13237 0.01125 0.00229 -3.13644 -3.13395 0.01051 0.00115 3.13859 -3.12553 0.01191 0.00085 3.13772 -3.12446 0.01241 0.00508 -3.13895 -3.11457 0.02460 -0.00627 3.13975 3.11328 -0.02388 -2.81084 -0.70174 1.38257 0.35350 2.46260 -1.73628 -0.00196 -3.13874 3.13760 0.00083 -0.00188 -3.13795 3.13685 0.00078 0.00039 3.13717 -3.13703 -0.00026 0.00033 3.13639 -3.13653 -0.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.022510 0.003155 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.013517e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 2 3 4 21 5 6 7 9 8 10 12 22 13 23 14 24 15 25 16 26 17 27 12 13 20 28 29 18 30 19 31 18 32 19 33 34 35 36 37 38 1.5392 1.5401 1.5396 1.1101 1.419 1.4153 1.4194 1.4165 1.4192 1.4168 1.4098 1.0976 1.414 1.0956 1.4112 1.0975 1.4116 1.0975 1.4147 1.0956 1.4143 1.0957 1.42 1.4169 1.5193 1.0973 1.0972 1.4151 1.096 1.4149 1.0961 1.4131 1.0962 1.4133 1.0961 1.0959 1.0959 1.104 1.105 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 5 1 1 7 1 1 8 2 2 12 2 2 13 3 3 14 4 4 15 3 3 16 4 4 17 12 12 13 5 5 11 6 6 11 7 7 18 8 8 19 9 9 18 10 10 19 14 14 16 15 15 17 11 11 11 36 36 37 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 6 6 7 9 9 8 10 10 12 22 22 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 13 20 20 11 28 28 11 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 36 37 38 37 38 38 112.9042 112.5736 106.0619 112.4993 106.0456 106.0628 119.1638 122.8217 117.9993 118.8214 122.6529 118.5099 119.0064 122.4807 118.4956 121.132 119.2806 119.5858 120.8129 119.6 119.5826 121.0206 119.2564 119.7218 120.9979 119.2814 119.72 120.6618 119.4836 119.8492 120.699 119.524 119.7706 117.7105 120.9601 121.3168 121.0295 119.6036 119.3668 121.3148 119.3685 119.3162 120.0418 119.9101 120.048 120.068 119.8917 120.0401 120.3542 119.6623 119.9831 120.3309 119.682 119.9865 119.4116 120.2863 120.3015 119.4086 120.2762 120.3145 111.5143 111.5225 111.099 108.0183 107.3517 107.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 4 4 21 21 2 2 4 4 21 21 2 2 3 3 21 21 1 1 6 6 1 1 5 5 1 1 9 9 1 1 7 7 1 1 10 10 1 1 8 8 2 2 22 22 2 2 23 23 3 3 24 24 4 4 25 25 3 3 26 26 4 4 27 27 13 13 20 20 12 12 20 20 12 12 12 13 13 13 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 13 13 13 13 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 6 5 6 5 6 7 9 7 9 7 9 8 10 8 10 8 10 12 22 12 22 13 23 13 23 14 24 14 24 16 26 16 26 15 25 15 25 17 27 17 27 11 28 11 28 11 29 11 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 5 28 5 28 6 29 6 29 36 37 38 36 37 38 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 77.7612 -100.7931 -153.5173 27.9284 -37.9538 143.4919 -154.924 26.5443 76.3161 -102.2156 -39.1993 142.269 79.0871 -99.3781 -151.9809 29.5538 -36.4758 145.0589 -178.7762 0.758 -0.1522 179.382 178.6536 -2.1218 0.0833 179.308 -178.6263 0.9656 -0.0332 179.5587 178.4737 -2.3701 -0.0623 179.0939 -178.5903 1.1059 -0.0634 179.6328 178.4439 -2.4842 -0.0289 179.043 -0.0461 -179.9084 -179.5789 0.5587 0.1861 179.9283 -179.0387 0.7035 0.1184 -179.7661 -179.4716 0.6439 0.1302 -179.7048 -179.5646 0.6003 0.073 179.8292 -179.0801 0.6762 0.0546 179.7787 -179.0151 0.709 0.3069 -179.8304 -178.4169 1.4457 -0.3766 179.8811 178.3425 -1.3999 -160.3343 -39.4794 79.9492 20.9882 141.843 -98.7283 -0.107 -179.837 179.7773 0.0473 -0.1031 -179.7892 179.7317 0.0456 0.0125 179.7425 -179.743 -0.013 0.0118 179.6978 -179.7114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 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2.811710 2.176011 3.698811 2.632461 3.426669 1.095595 4.989503 3.290752 3.781983 2.872104 3.452928 3.908078 2.174731 6.048030 4.007630 5.096000 3.668644 6.097302 4.172943 4.733574 3.728693 4.337131 0.000000 2.726649 4.164177 2.177605 3.213005 4.712354 5.289928 1.097491 3.995809 3.431693 3.724287 6.946927 6.112673 6.569931 2.175250 5.004983 3.913079 4.791705 3.440928 5.349504 8.444264 2.461238 4.284667 5.364067 0.000000 2.730511 3.264505 4.148813 2.177632 4.065257 3.781195 4.651979 1.097496 5.296989 3.431860 5.450154 5.086325 4.864195 6.053057 2.175553 6.563778 3.913607 6.889836 3.441217 6.801253 2.438844 4.257927 3.752033 4.193716 0.000000 2.808075 2.621338 2.175819 3.712007 3.237341 2.906862 3.431875 5.015382 1.095558 3.786836 4.181231 3.960262 3.693787 3.918488 6.077460 2.178183 5.108981 3.443522 6.121517 5.472420 3.716571 3.675901 3.165032 4.338739 5.393725 0.000000 2.805339 3.669861 2.633956 2.176664 4.973547 3.731179 3.268509 3.432126 2.908028 1.095664 6.076567 6.020181 5.044482 3.994594 3.917862 3.702404 2.177083 4.184036 3.442714 7.489507 3.732449 5.367172 3.099802 3.710447 4.339477 3.151387 0.000000 4.724007 3.451849 5.313820 5.947396 2.172567 3.909890 6.376673 6.359424 5.304326 6.965401 2.179218 1.097341 3.425813 7.267550 7.636057 6.347525 8.148991 7.259764 8.450516 2.761735 4.725057 2.493784 5.005388 6.721878 5.882928 4.771014 7.012922 0.000000 4.766667 3.447143 5.591572 4.998168 3.903133 2.173722 6.990834 5.413251 5.327055 5.361322 2.175730 3.425840 1.097186 7.960930 6.109591 6.546485 6.061862 7.773789 6.410841 2.765091 5.494017 5.000680 2.493026 7.452449 5.536374 4.372681 5.467276 4.337789 0.000000 4.724245 5.958806 3.453359 5.289391 6.375977 6.985753 2.176085 6.314853 3.919039 5.304480 8.499068 7.658696 8.174731 1.096047 7.194934 3.437410 6.326554 2.181115 7.205211 9.924891 4.730388 5.893555 7.035225 2.501883 6.647699 5.014499 4.812659 8.162850 9.012590 0.000000 4.726078 5.322270 5.942112 3.453056 6.366854 5.342455 6.310602 2.176210 6.992965 3.918327 7.286482 7.258830 6.382116 7.588113 1.096053 8.166201 3.437297 8.434133 2.180834 8.520507 4.719507 6.701621 4.836505 5.798674 2.501905 7.069520 5.013874 8.144819 6.705292 8.072703 0.000000 4.769198 5.002651 3.448621 5.598571 5.383784 5.403632 3.911748 6.998715 2.176662 5.333957 6.439890 6.086526 6.103416 3.437399 7.969374 1.096159 6.553712 2.178695 7.782182 7.561421 5.491346 5.476322 5.533191 5.009222 7.460929 2.502491 4.377626 6.658594 6.686485 4.346456 9.021433 0.000000 4.766928 5.571603 5.002323 3.449093 6.975075 5.292254 5.378273 3.912238 5.407088 2.176513 7.751966 7.931323 6.503685 6.080609 3.437273 6.104500 1.096133 6.418306 2.178841 9.063581 5.502110 7.452636 4.331686 5.468655 5.009723 5.540672 2.501178 8.986375 6.628139 6.653577 4.346316 6.692997 0.000000 5.486307 6.284284 3.947081 6.214069 6.648633 7.038833 3.442674 7.520341 3.447224 5.959328 8.307309 7.659784 8.001306 2.183551 8.436275 2.181897 7.078766 1.095903 8.247401 9.572140 5.880260 6.380893 7.108963 4.347396 7.964514 4.349188 5.090320 8.148640 8.715400 2.516650 9.447567 2.513867 7.195225 0.000000 5.486082 6.216746 6.273721 3.947238 7.534610 5.957032 6.605299 3.442977 7.045199 3.446854 8.271728 8.448782 7.081119 7.610959 2.183229 7.996119 2.182155 8.256834 1.095888 9.522707 5.881139 7.988712 5.078441 6.320531 4.347461 7.135266 4.348360 9.466679 7.187655 8.087138 2.516125 8.724129 2.514263 9.144200 0.000000 6.433488 4.913880 7.123121 7.056429 4.630623 4.101854 8.502686 7.451199 6.702706 7.602285 2.181141 3.455527 2.697715 9.370627 8.308910 7.772435 8.444044 9.051412 8.775513 1.103995 6.957638 5.587050 4.787677 9.015941 7.321831 5.704805 7.614425 3.796165 2.466446 10.426479 8.814044 7.742745 9.040135 9.910279 9.583983 0.000000 6.421089 4.916565 6.979283 7.375239 4.144220 4.596631 8.252637 7.825549 6.583579 8.109956 2.182009 2.767200 3.400087 9.052201 8.895226 7.560337 9.146734 8.748104 9.510319 1.105002 6.751866 4.855925 5.531917 8.760908 7.533644 5.707249 8.070378 2.599131 3.705719 10.058541 9.410836 7.554046 9.830966 9.566045 10.424924 1.787323 0.000000 6.401834 4.889063 7.311374 7.098776 4.302939 4.403672 8.593553 7.239937 7.190535 7.932330 2.178648 3.020947 3.155764 9.600559 8.168341 8.367686 8.788402 9.504919 8.901104 1.107561 6.653809 5.109844 5.250414 8.928551 6.854645 6.343697 8.123605 3.079126 3.312024 10.588077 8.512345 8.525336 9.548866 10.431431 9.731095 1.781805 1.779961 0.000000 0.3783548 0.2808693 0.1845658 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 11019 LenP2D= 35618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.541710439133 -771.670601745066 -0.128891305932 -771.853306823542 -0.182705078476 -771.847827464737 0.005479358804 -771.857075053349 -0.009247588612 -771.857537943981 -0.000462890632 -771.857561690121 -0.000023746140 -771.857565682303 -0.000003992182 -771.857601200904 -0.000035518601 -771.857601833053 -0.000000632149 -771.857601744073 0.000000088980 -771.857601912510 -0.000000168437 -771.857601919091 -0.000000006581 -771.857601919453 -0.000000000362 -771.857601919534 -0.000000000080 -771.857601919575 -0.000000000041 -771.857601920 16 7.685575104326e+02 -4.592879723633e+03 1.651771907427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04070571e-01 5.52753175e-02 1.83032419e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001374690 -0.001579694 0.011998077 0.005487110 0.000762746 0.005762782 -0.003096885 0.003190456 0.007007179 -0.001026512 -0.006151402 0.005828022 0.000940394 -0.002638758 0.003531937 0.005549783 0.003627338 -0.004896547 0.001962756 0.000582815 0.002251026 -0.001349011 0.000883459 0.002671132 -0.005032214 0.002980623 -0.004109562 -0.000534576 -0.004512916 -0.005143736 -0.006844576 -0.000015434 -0.002813938 -0.001800060 -0.002557325 0.002219760 -0.000997708 0.001486675 -0.002726210 0.008607583 -0.004286775 0.004809613 -0.000135281 0.008048345 0.006996178 -0.003859852 -0.003787986 -0.008557573 0.004754409 0.000692184 -0.008961312 0.003134604 -0.008733878 -0.004276676 0.005933482 0.007825179 -0.002733340 -0.011297071 0.002324040 -0.001655471 -0.001014535 0.001379235 -0.010967737 0.002765998 -0.003016444 0.003783298 0.002579707 0.001600498 -0.000622132 0.001682577 0.002806485 0.004723713 -0.002966754 -0.001102173 0.004790792 -0.002811786 0.001554601 -0.000121193 0.000129296 -0.003094010 -0.001133319 -0.004860839 -0.002382124 0.002698267 -0.002592556 0.003178022 -0.004206010 0.003890611 -0.002745100 0.002088947 0.000658809 0.004042711 0.003187555 -0.002173764 -0.002006358 -0.004102113 0.002592217 0.000166759 -0.004327614 0.001716393 -0.005072328 -0.002185346 0.003513923 0.004405182 -0.001258894 0.000174977 0.001942509 -0.004063763 -0.002061043 -0.003490777 0.002058355 -0.002994297 0.003693620 0.002455853 0.011998077 0.004170118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.864266826497 -771.864560684753 -0.000293858256 -771.864560772956 -0.000000088204 -771.864590055893 -0.000029282937 -771.864589920787 0.000000135106 -771.864590759957 -0.000000839169 -771.864591014808 -0.000000254852 -771.864591035331 -0.000000020523 -771.864591036226 -0.000000000895 -771.864591036448 -0.000000000222 -771.864591036466 -0.000000000018 -771.864591036 11 7.676289609727e+02 -4.552816207885e+03 1.632279226522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.17425 0.81385 0.71293 0.76934 0.86753 0.86596 0.91937 0.07095 0.06882 0.22218 1.17440 0.81387 0.75116 0.43396 0.88796 0.83959 0.85054 -0.14319 -0.00576 -0.04555 1.17442 0.81386 0.75332 0.42826 0.85689 0.85934 0.85611 -0.05204 -0.04724 -0.08110 1.17442 0.81386 0.75327 0.42807 0.81840 0.86848 0.88570 0.05409 -0.07714 -0.16544 1.17438 0.81400 0.75047 0.55479 0.92110 0.83615 0.85752 0.06338 0.21456 0.23192 1.17438 0.81397 0.75058 0.56368 0.93128 0.83459 0.85016 0.08258 0.17930 0.19882 1.17438 0.81402 0.75102 0.55497 0.85780 0.88230 0.87431 0.15718 0.10459 0.24202 1.17438 0.81402 0.75104 0.55567 0.82913 0.88490 0.90001 0.19311 0.08887 0.22969 1.17438 0.81400 0.75090 0.56614 0.87686 0.88002 0.85863 0.21654 0.09316 0.15665 1.17438 0.81400 0.75090 0.56434 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0.51635 0.25967 0.51635 0.25980 0.51625 0.25968 0.51624 0.25947 0.51605 0.25740 0.51604 0.25732 0.51076 0.26533 0.50947 0.26582 0.50709 0.25860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.485173 0.443019 0.438192 0.446313 -0.418276 -0.379339 -0.412586 -0.420824 -0.387275 -0.386122 0.436574 -0.381344 -0.416718 -0.235294 -0.234128 -0.238844 -0.238824 -0.245290 -0.245536 -0.809375 0.214231 0.233688 0.253566 0.235457 0.235053 0.256049 0.255635 0.226929 0.227949 0.223974 0.223846 0.224067 0.224292 0.226545 0.226635 0.223906 0.224715 0.234311 0.00000 -2.04000122e-01 4.88104456e-02 2.76999773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5185 0.1241 0.0704 0.5378 -108.6641 -111.8742 -110.8826 -0.5779 0.1112 0.2498 1.8096 -1.4006 -0.4089 -0.5779 0.1112 0.2498 -37.7595 3.3377 8.0704 39.0547 6.9630 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AuxInfo=1/0/N:20,18,19,14,16,15,17,7,9,8,10,12,13,5,6,11,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s3;s4;;s5s11;s6s11;s7;s8;s9;s10;s14s16;s15s17;s11;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243742 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,19,14,16,15,17,7,9,8,10,12,13,5,6,11,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s3;s4;;s5s11;s6s11;s7;s8;s9;s10;s14s16;s15s17;s11;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8353.inp" -scrdir="/scratch/" chk=000243742-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 000243742 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000172 0.000045 0.180012 0.028082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.416960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.0434327366 236 552 236 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,19,14,16,15,17,7,9,8,10,12,13,5,6,11,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s3;s4;;s5s11;s6s11;s7;s8;s9;s10;s14s16;s15s17;s11;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.539154 0.000000 1.540144 2.566361 0.000000 1.539650 2.561029 2.560744 0.000000 2.551698 1.418997 3.288164 3.830402 0.000000 2.594863 1.415251 3.535829 2.973565 2.429417 0.000000 2.548458 3.837007 1.419439 3.263339 4.401633 4.894485 0.000000 2.550215 3.291995 3.823579 1.419161 4.390718 3.609097 4.349839 0.000000 2.594720 2.972722 1.416473 3.540679 3.580208 3.599270 2.437327 4.900716 0.000000 2.592459 3.515944 2.974188 1.416831 4.880918 3.568743 3.577512 2.437215 3.603175 0.000000 4.413833 2.875409 5.190605 5.232593 2.463302 2.467749 6.515857 5.665346 5.018490 6.002124 0.000000 3.860514 2.463644 4.559885 4.988565 1.409774 2.812601 5.742007 5.450540 4.564306 5.952510 1.420034 0.000000 3.890027 2.460209 4.742268 4.367293 2.806000 1.414037 6.129251 4.845400 4.579054 4.936319 1.416906 2.428034 0.000000 3.859208 4.998492 2.463918 4.537935 5.460035 5.975556 1.411201 5.691233 2.823015 4.562716 7.484451 6.709961 7.136863 0.000000 3.860365 4.559943 4.984428 2.463706 5.727845 4.586603 5.404719 1.411555 5.982227 2.822299 6.726652 6.693887 5.750554 6.651819 0.000000 3.889961 4.369772 2.460011 4.741483 4.822436 4.969115 2.815610 6.123926 1.414710 4.581648 6.223534 5.734264 5.858025 2.442060 7.130277 0.000000 3.888330 4.724116 4.366298 2.460447 6.112702 4.553553 4.804942 2.816127 4.973611 1.414331 7.012675 7.109466 5.826338 5.715680 2.441954 5.857371 0.000000 4.390466 5.218883 2.851183 5.155685 5.641059 6.011567 2.448202 6.463538 2.453336 4.997079 7.363619 6.711857 7.026652 1.415143 7.427400 1.413126 6.192229 0.000000 4.390247 5.157938 5.208994 2.851356 6.476581 4.994704 5.600345 2.448637 6.017694 2.452850 7.339939 7.438282 6.194022 6.667668 1.414919 7.022226 1.413272 7.315742 0.000000 5.932881 4.394450 6.668611 6.709529 3.857269 3.864111 7.992852 7.061535 6.378271 7.431388 1.519313 2.558241 2.560035 8.903734 8.041572 7.487007 8.368288 8.685098 8.651149 0.000000 1.110126 2.132338 2.132976 2.132779 2.651263 3.379644 2.652496 2.641066 3.375164 3.384798 4.830081 4.029776 4.543175 4.031013 4.024150 4.540722 4.548318 4.808033 4.808934 6.314954 0.000000 2.733387 2.177554 3.249050 4.161433 1.097591 3.425796 4.072257 4.693855 3.729667 5.289726 3.452055 2.172581 3.903531 5.085035 6.093832 4.815842 6.565443 5.406697 6.912178 4.729803 2.458984 0.000000 2.811711 2.176011 3.698811 2.632460 3.426669 1.095595 4.989502 3.290753 3.781982 2.872104 3.452927 3.908079 2.174731 6.048030 4.007631 5.095999 3.668644 6.097301 4.172943 4.733574 3.728693 4.337131 0.000000 2.726649 4.164178 2.177606 3.213005 4.712354 5.289928 1.097491 3.995809 3.431694 3.724288 6.946927 6.112674 6.569931 2.175250 5.004983 3.913079 4.791704 3.440928 5.349504 8.444264 2.461238 4.284667 5.364067 0.000000 2.730511 3.264506 4.148814 2.177632 4.065257 3.781195 4.651979 1.097495 5.296989 3.431861 5.450154 5.086325 4.864195 6.053056 2.175553 6.563778 3.913606 6.889835 3.441217 6.801253 2.438844 4.257927 3.752033 4.193716 0.000000 2.808075 2.621338 2.175819 3.712007 3.237340 2.906862 3.431875 5.015382 1.095559 3.786837 4.181230 3.960263 3.693787 3.918489 6.077460 2.178184 5.108980 3.443522 6.121518 5.472419 3.716570 3.675900 3.165032 4.338740 5.393725 0.000000 2.805339 3.669861 2.633955 2.176664 4.973546 3.731179 3.268509 3.432126 2.908028 1.095665 6.076567 6.020181 5.044482 3.994594 3.917862 3.702403 2.177083 4.184035 3.442714 7.489506 3.732449 5.367171 3.099801 3.710447 4.339477 3.151386 0.000000 4.724006 3.451849 5.313819 5.947396 2.172567 3.909890 6.376673 6.359423 5.304326 6.965401 2.179218 1.097340 3.425813 7.267550 7.636057 6.347526 8.148990 7.259763 8.450516 2.761735 4.725057 2.493783 5.005388 6.721878 5.882928 4.771013 7.012921 0.000000 4.766668 3.447143 5.591572 4.998168 3.903133 2.173722 6.990834 5.413252 5.327055 5.361323 2.175730 3.425840 1.097185 7.960930 6.109591 6.546485 6.061862 7.773789 6.410841 2.765090 5.494018 5.000680 2.493027 7.452450 5.536373 4.372681 5.467276 4.337789 0.000000 4.724245 5.958806 3.453359 5.289391 6.375976 6.985752 2.176085 6.314853 3.919039 5.304480 8.499068 7.658696 8.174731 1.096047 7.194933 3.437410 6.326554 2.181115 7.205211 9.924890 4.730388 5.893554 7.035224 2.501883 6.647698 5.014500 4.812659 8.162850 9.012591 0.000000 4.726078 5.322270 5.942112 3.453055 6.366854 5.342455 6.310602 2.176210 6.992965 3.918327 7.286481 7.258830 6.382115 7.588113 1.096053 8.166201 3.437297 8.434132 2.180834 8.520507 4.719507 6.701621 4.836505 5.798674 2.501905 7.069520 5.013875 8.144819 6.705292 8.072703 0.000000 4.769197 5.002651 3.448620 5.598571 5.383784 5.403632 3.911748 6.998715 2.176662 5.333957 6.439890 6.086526 6.103416 3.437398 7.969374 1.096159 6.553712 2.178694 7.782183 7.561421 5.491346 5.476321 5.533190 5.009222 7.460929 2.502492 4.377626 6.658594 6.686485 4.346456 9.021433 0.000000 4.766928 5.571604 5.002323 3.449093 6.975074 5.292254 5.378272 3.912238 5.407087 2.176513 7.751965 7.931323 6.503685 6.080608 3.437273 6.104500 1.096134 6.418305 2.178842 9.063581 5.502110 7.452635 4.331686 5.468655 5.009723 5.540671 2.501178 8.986374 6.628139 6.653577 4.346317 6.692996 0.000000 5.486307 6.284284 3.947081 6.214069 6.648632 7.038833 3.442673 7.520341 3.447224 5.959328 8.307309 7.659784 8.001306 2.183551 8.436275 2.181896 7.078765 1.095903 8.247401 9.572139 5.880259 6.380892 7.108963 4.347397 7.964514 4.349189 5.090320 8.148640 8.715400 2.516650 9.447568 2.513867 7.195224 0.000000 5.486082 6.216746 6.273722 3.947237 7.534610 5.957032 6.605299 3.442977 7.045199 3.446853 8.271727 8.448782 7.081119 7.610959 2.183229 7.996119 2.182155 8.256833 1.095888 9.522707 5.881138 7.988712 5.078441 6.320531 4.347461 7.135266 4.348360 9.466679 7.187655 8.087137 2.516124 8.724129 2.514264 9.144200 0.000000 6.433488 4.913880 7.123121 7.056429 4.630623 4.101854 8.502686 7.451199 6.702706 7.602285 2.181141 3.455527 2.697715 9.370627 8.308910 7.772436 8.444044 9.051412 8.775514 1.103995 6.957639 5.587050 4.787678 9.015942 7.321831 5.704804 7.614425 3.796165 2.466446 10.426479 8.814044 7.742745 9.040135 9.910279 9.583984 0.000000 6.421090 4.916565 6.979283 7.375239 4.144220 4.596631 8.252638 7.825549 6.583579 8.109956 2.182010 2.767200 3.400087 9.052201 8.895226 7.560338 9.146733 8.748104 9.510319 1.105002 6.751867 4.855925 5.531917 8.760909 7.533644 5.707249 8.070378 2.599132 3.705719 10.058542 9.410836 7.554047 9.830966 9.566046 10.424924 1.787323 0.000000 6.401834 4.889063 7.311374 7.098776 4.302939 4.403672 8.593553 7.239938 7.190535 7.932330 2.178648 3.020947 3.155764 9.600559 8.168342 8.367686 8.788401 9.504919 8.901104 1.107562 6.653809 5.109845 5.250414 8.928551 6.854645 6.343696 8.123605 3.079126 3.312024 10.588077 8.512345 8.525336 9.548866 10.431431 9.731095 1.781805 1.779961 0.000000 C20H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,19,14,16,15,17,7,9,8,10,12,13,5,6,11,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:38CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s3;s4;;s5s11;s6s11;s7;s8;s9;s10;s14s16;s15s17;s11;s1;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3783548 0.2808693 0.1845658 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= 12246 NPrTT= 62602 LenC2= 11019 LenP2D= 35618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -771.573116841050 -771.691154834663 -0.118037993614 -771.857325674954 -0.166170840291 -771.850572181962 0.006753492992 -771.863611245585 -0.013039063623 -771.864222337246 -0.000611091661 -771.864243097827 -0.000020760581 -771.864247412761 -0.000004314934 -771.864506723807 -0.000259311046 -771.864507590342 -0.000000866535 -771.864507406422 0.000000183920 -771.864507708384 -0.000000301962 -771.864507720586 -0.000000012202 -771.864507721137 -0.000000000551 -771.864507721401 -0.000000000265 -771.864507721460 -0.000000000058 -771.864507721 16 7.676294896386e+02 -4.552817046898e+03 1.632279616802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.88D+02 9.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.96D+01 1.34D+00. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.92D-01 3.84D-02. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 6.55D-05 7.96D-04. 76 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.93D-08 1.31D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.79D-12 8.38D-08. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.17D-15 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.956 0.248 218.024 -0.018 0.982 167.463 394.942 1.797 383.462 0.648 1.165 362.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3486S 2018-01-20T11:16:30.000+01:00 -9.91696 -9.91260 -9.91229 -9.91113 -9.90921 -9.90347 -9.90326 -9.90285 -9.90266 -9.90253 -9.90233 -9.90073 -9.90037 -9.89906 -9.89863 -9.89840 -9.89812 -9.89797 -9.89648 -9.88989 -0.78851 -0.77024 -0.76857 -0.72522 -0.68669 -0.67165 -0.66973 -0.66893 -0.66515 -0.63051 -0.59242 -0.54653 -0.54474 -0.54117 -0.53098 -0.52231 -0.50277 -0.46157 -0.45602 -0.43645 -0.41958 -0.41025 -0.40315 -0.39678 -0.39181 -0.38866 -0.37100 -0.36941 -0.36809 -0.36609 -0.36552 -0.35867 -0.34855 -0.33239 -0.31921 -0.31586 -0.31132 -0.30508 -0.29952 -0.29770 -0.28682 -0.28629 -0.28460 -0.22571 -0.22470 -0.22290 -0.21675 -0.21439 -0.20137 -0.04357 -0.03903 -0.03707 -0.02774 -0.02743 -0.02535 0.08637 0.09206 0.09317 0.09429 0.10045 0.10206 0.10600 0.12271 0.13382 0.13430 0.13796 0.13912 0.14150 0.14663 0.15165 0.15272 0.15679 0.16251 0.16523 0.17043 0.17834 0.18420 0.19689 0.20161 0.20891 0.21257 0.21475 0.22853 0.23569 0.24375 0.24686 0.25140 0.25315 0.25642 0.26833 0.27314 0.27641 0.28121 0.28992 0.29684 0.30571 0.31566 0.31911 0.32378 0.33016 0.33688 0.33983 0.34862 0.35442 0.35719 0.36154 0.36411 0.36946 0.37379 0.37484 0.37759 0.38195 0.38660 0.39065 0.39942 0.40408 0.40970 0.41361 0.42266 0.42852 0.42955 0.43233 0.43870 0.44477 0.45525 0.45874 0.46854 0.47007 0.47631 0.47859 0.49256 0.51167 0.52217 0.52782 0.54544 0.54739 0.55178 0.56843 0.57868 0.58877 0.61489 0.62337 0.62479 0.63541 0.64107 0.64493 0.64876 0.66455 0.67598 0.69245 0.69874 0.72297 0.72542 0.74309 0.75528 0.77457 0.78480 0.79762 0.87795 0.88197 0.89918 0.90549 0.92373 0.92552 0.94288 0.94880 0.96013 0.97762 0.98508 0.98997 1.00404 1.02406 1.04432 1.05800 1.06270 1.07919 1.08335 1.09029 1.10230 1.12538 1.14076 1.15636 1.18784 1.20240 1.20818 1.24792 1.27061 1.28398 1.29777 1.36187 1.37651 1.38768 1.45778 1.48874 1.52038 1.52175 22.28678 22.38712 22.39018 22.55207 22.55900 22.56458 22.57362 22.57564 22.58936 22.63068 22.65788 22.66604 22.67267 22.68849 22.69576 22.72263 22.74689 22.78453 22.78855 22.79980 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.485228 0.442912 0.438330 0.446392 -0.418356 -0.379112 -0.412640 -0.420752 -0.387245 -0.386159 0.436600 -0.381334 -0.416823 -0.235351 -0.234175 -0.238797 -0.238863 -0.245276 -0.245516 -0.809354 0.214242 0.233723 0.253510 0.235436 0.235043 0.256032 0.255598 0.226895 0.228016 0.223983 0.223854 0.224039 0.224322 0.226528 0.226630 0.223905 0.224692 0.234300 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 19 20 C C C C C C C C C C C C C C C C C C C C -0.270986 0.442912 0.438330 0.446392 -0.184632 -0.125602 -0.177204 -0.185710 -0.131213 -0.130562 0.436600 -0.154439 -0.188807 -0.011368 -0.010321 -0.014758 -0.014541 -0.018749 -0.018886 -0.126457 0.00000 -2.10538767e-01 1.55588460e-02 1.47330080e-02 2.35956312e+02 2.47898877e-01 2.18023613e+02 -1.75996964e-02 9.81652122e-01 1.67463262e+02 -17.5239 -11.1961 0.0003 0.0005 0.0008 2.7819 7.4407 26.4412 32.5196 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.4774 26.0643 32.2640 45.4910 48.5285 59.3734 74.5400 149.9442 199.0504 223.3980 248.7537 258.8206 286.0615 327.3883 358.5919 402.1076 403.4622 407.4237 468.9698 479.6598 502.6454 561.7052 602.6098 614.8272 617.4353 633.4851 650.8214 704.8732 706.3691 716.3375 742.7275 757.5310 786.4852 802.3242 837.5354 853.9127 854.8325 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