Gaussian 09 GINC-KIMIK2073 CBGUSER 000257675 EM64L-G09RevD.01 22-Feb-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:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1417.inp" -scrdir="/scratch/" chk=000257675.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257675 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 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 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 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 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 2 3 8 4 9 5 12 6 13 10 11 7 14 8 15 21 10 22 23 16 18 17 24 25 26 27 19 28 20 29 17 30 31 32 33 34 20 35 36 1.4356 1.4695 1.3906 1.4028 1.4547 1.4138 1.4159 1.4244 1.4973 1.4524 1.4252 1.4246 1.4403 1.4116 1.4408 1.0917 1.3519 1.0898 1.0896 1.3914 1.496 1.3841 1.0908 1.1008 1.0998 1.0998 1.366 1.0928 1.3658 1.0888 1.4065 1.0883 1.0891 1.0996 1.0996 1.0981 1.4322 1.0882 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 1 1 5 2 2 6 3 3 10 4 4 7 6 6 8 1 1 7 2 2 10 5 5 9 5 5 16 3 3 17 4 4 4 25 25 26 6 6 19 7 7 20 11 11 17 12 12 16 11 11 11 32 32 33 14 14 20 15 15 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 3 8 8 4 9 9 5 12 12 6 13 13 10 11 11 7 14 14 8 15 15 7 21 21 10 22 22 9 23 23 16 18 18 17 24 24 25 26 27 26 27 27 19 28 28 20 29 29 17 30 30 16 31 31 32 33 34 33 34 34 20 35 35 19 36 36 119.5562 119.2643 121.1795 120.2507 118.01 121.7393 120.0256 120.8182 119.1562 120.1471 119.9889 119.864 118.7418 119.6977 121.5604 119.2842 122.7067 118.0091 119.7661 119.4196 120.8144 121.2876 120.0582 118.6542 121.9869 117.8336 120.1795 121.6795 117.8587 120.4618 119.7277 120.8827 119.3896 120.6767 119.4142 119.9091 113.0038 111.2121 111.2138 106.6142 106.6166 107.8822 121.3549 117.9196 120.7255 120.7044 118.1628 121.1328 120.4615 120.3673 119.1711 120.2801 120.3348 119.3851 111.3295 111.3304 112.5494 107.7369 106.8052 106.8048 120.3308 121.1849 118.4843 120.1812 121.2906 118.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 2 2 8 8 2 2 3 3 1 1 9 9 1 1 4 4 1 1 12 12 1 1 5 5 2 2 13 13 2 2 2 6 6 6 3 3 11 11 3 3 10 10 4 4 14 14 4 4 7 7 6 6 15 15 6 6 8 8 2 2 22 22 5 5 18 18 5 5 5 16 16 16 3 3 24 24 6 6 28 28 7 7 29 29 11 11 30 30 14 14 35 35 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 2 2 2 2 3 3 3 3 8 8 8 8 4 4 4 4 9 9 9 9 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 13 13 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 20 4 9 4 9 5 12 5 12 7 21 7 21 6 13 6 13 10 22 10 22 10 11 10 11 17 24 17 24 7 14 7 14 25 26 27 25 26 27 9 23 9 23 16 18 16 18 8 15 8 15 19 28 19 28 1 21 1 21 20 29 20 29 5 23 5 23 17 30 17 30 32 33 34 32 33 34 16 31 16 31 20 35 20 35 19 36 19 36 12 31 12 31 15 36 15 36 -179.9874 0.0176 0.0126 -179.9823 -0.017 179.9808 179.983 -0.0193 -0.0041 179.9964 179.996 -0.0035 -0.0132 179.9871 179.9815 -0.0182 -0.0052 179.9925 180.0 -0.0023 0.0035 -179.9998 -179.9943 0.0025 -179.9993 0.0002 -0.0016 179.998 0.0054 -179.992 -179.995 0.0077 -179.9922 -60.1258 60.1371 0.0082 119.8746 -119.8625 0.0093 -179.9902 -179.9873 0.0131 -0.0016 179.9984 179.9951 -0.005 0.0031 -179.9963 -179.9994 0.0011 179.9947 -0.0072 -0.0027 179.9954 -0.0037 179.9958 179.9957 -0.0047 0.0014 -179.9985 -179.998 0.0021 -0.0086 179.991 179.9938 -0.0066 -0.0002 -179.9998 179.9998 0.0002 -60.1269 60.1102 179.9917 119.873 -119.8899 -0.0083 -0.0002 179.9994 -179.9998 -0.0002 0.0016 -179.999 -179.9964 0.0029 -0.0026 179.9978 179.9973 -0.0023 0.0012 -179.9984 -179.9993 0.0011 0.001 -179.9994 -179.9983 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10351 LenP2D= 33929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.68D-05 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00801 0.00819 0.01430 0.01480 0.01508 0.01544 0.01658 0.01666 0.01689 0.01702 0.01720 0.01747 0.01822 0.01906 0.01921 0.01961 0.01977 0.01994 0.02017 0.02048 0.02056 0.02085 0.02094 0.02105 0.02130 0.02179 0.02188 0.02257 0.02310 0.07026 0.07098 0.07244 0.07252 0.13035 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16123 0.16225 0.21974 0.22093 0.22453 0.22528 0.23329 0.23491 0.24492 0.24533 0.24938 0.24975 0.24997 0.25000 0.25262 0.31869 0.32300 0.32758 0.33597 0.33705 0.33722 0.33731 0.33772 0.33880 0.34395 0.34593 0.34636 0.34709 0.34845 0.34879 0.34919 0.34956 0.34974 0.35017 0.35074 0.35410 0.36481 0.37261 0.38154 0.38788 0.39373 0.39737 0.40095 0.40882 0.41684 0.42478 0.43792 0.44372 0.46076 0.46957 0.47703 0.49578 0.50358 0.52565 0.53707 RFO step: Lambda=-4.30628556D-06. 1 2 0.00119392 0.00000077 0.00000054 0.00000011 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 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 2.75289 2.78721 2.66055 2.69995 2.74194 2.72281 2.69595 2.71221 2.87581 2.73969 2.72189 2.75421 2.72800 2.68035 2.72092 2.06862 2.60661 2.06686 2.06829 2.65709 2.87145 2.64809 2.06668 2.07650 2.09109 2.09109 2.63299 2.06656 2.62859 2.07277 2.68484 2.07214 2.07065 2.09177 2.09176 2.08466 2.71203 2.07090 2.07019 2.09112 2.06225 2.12982 2.11588 2.05827 2.10904 2.09020 2.12732 2.06567 2.08823 2.07591 2.11905 2.06992 2.10402 2.10924 2.07630 2.15924 2.04765 2.09457 2.08824 2.10037 2.12913 2.10608 2.04797 2.12950 2.07594 2.07774 2.12736 2.07270 2.08312 2.07536 2.11679 2.09104 2.11097 2.10094 2.07127 1.96634 1.94216 1.94217 1.86893 1.86892 1.87040 2.12265 2.09218 2.06835 2.11475 2.06516 2.10327 2.11015 2.08474 2.08830 2.10020 2.09358 2.08940 1.95298 1.95286 1.92895 1.86945 1.87796 1.87798 2.10566 2.09355 2.08398 2.08743 2.10636 2.08939 -3.14154 0.00000 -0.00002 3.14153 0.00006 -3.14158 -3.14146 0.00008 -0.00003 3.14159 3.14149 -0.00007 0.00006 -3.14157 -3.14148 0.00008 -0.00005 -3.14157 3.14149 -0.00003 -0.00008 3.14142 3.14156 -0.00013 -3.14152 0.00005 0.00003 -3.14159 -0.00006 3.14152 3.14157 -0.00004 -3.14142 -1.04216 1.04252 0.00014 2.09940 -2.09911 0.00003 3.14159 -3.14146 0.00009 0.00014 -3.14129 -3.14155 0.00021 0.00001 3.14157 -3.14157 -0.00001 -3.14156 0.00000 0.00002 3.14157 0.00003 -3.14159 -3.14153 0.00003 -0.00001 3.14159 3.14156 -0.00003 0.00003 -3.14152 3.14156 0.00000 -0.00005 -3.14158 3.14139 -0.00015 -1.04939 1.04877 3.14126 2.09237 -2.09265 -0.00016 0.00007 -3.14159 -3.14151 0.00003 -0.00001 3.14158 -3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00000 -0.00006 -3.14159 3.14148 -0.00005 0.00000 3.14159 3.14159 0.00000 -0.00010 0.00024 0.00003 -0.00013 -0.00013 0.00009 0.00003 -0.00018 0.00011 -0.00034 -0.00025 0.00006 -0.00021 -0.00020 -0.00024 -0.00016 -0.00005 -0.00012 -0.00003 -0.00019 0.00001 -0.00018 -0.00017 -0.00018 -0.00016 -0.00016 0.00003 -0.00006 -0.00002 -0.00010 -0.00033 -0.00013 -0.00008 -0.00016 -0.00016 -0.00017 -0.00045 -0.00009 -0.00010 -0.00005 -0.00016 0.00021 -0.00005 -0.00002 0.00007 -0.00006 0.00033 -0.00027 0.00020 -0.00005 -0.00015 0.00000 0.00002 -0.00002 -0.00008 0.00018 -0.00010 -0.00015 -0.00006 0.00021 0.00025 -0.00013 -0.00012 0.00007 0.00011 -0.00018 0.00004 0.00006 -0.00011 0.00013 -0.00011 -0.00002 0.00017 -0.00002 -0.00015 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00012 0.00010 -0.00022 0.00009 0.00010 -0.00019 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00006 -0.00007 0.00017 0.00004 -0.00004 -0.00004 -0.00005 -0.00014 0.00019 0.00001 -0.00018 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -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 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00037 -0.00009 -0.00039 -0.00046 -0.00002 -0.00016 -0.00002 -0.00015 -0.00024 -0.00017 0.00010 -0.00017 -0.00011 -0.00025 -0.00001 -0.00002 0.00007 -0.00003 -0.00014 -0.00016 -0.00011 -0.00002 -0.00012 -0.00005 -0.00005 -0.00004 -0.00008 -0.00006 -0.00005 -0.00023 -0.00003 -0.00006 -0.00008 -0.00008 -0.00004 -0.00038 -0.00004 -0.00007 -0.00006 -0.00007 0.00013 0.00008 0.00023 -0.00032 -0.00005 0.00008 -0.00002 0.00013 -0.00076 0.00063 0.00004 -0.00008 0.00004 -0.00017 0.00035 -0.00018 -0.00004 0.00001 0.00003 0.00008 -0.00005 -0.00003 -0.00014 0.00016 -0.00001 -0.00002 0.00023 -0.00021 0.00008 -0.00002 -0.00007 0.00004 0.00007 -0.00011 0.00003 -0.00019 -0.00019 0.00025 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0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00034 -0.00039 -0.00003 0.00032 -0.00040 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 2.75264 2.78759 2.66064 2.69969 2.74126 2.72324 2.69593 2.71151 2.87616 2.73850 2.72125 2.75462 2.72716 2.67982 2.72005 2.06818 2.60668 2.06652 2.06820 2.65664 2.87150 2.64771 2.06620 2.07595 2.09057 2.09057 2.63322 2.06642 2.62870 2.07249 2.68393 2.07177 2.07041 2.09127 2.09126 2.08413 2.71058 2.07062 2.06986 2.09105 2.06148 2.13065 2.11558 2.05823 2.10937 2.08999 2.12865 2.06455 2.08917 2.07570 2.11831 2.06992 2.10414 2.10913 2.07593 2.15999 2.04727 2.09383 2.08794 2.10142 2.13037 2.10546 2.04736 2.12967 2.07709 2.07642 2.12751 2.07345 2.08223 2.07591 2.11634 2.09094 2.11184 2.10106 2.07029 1.96660 1.94194 1.94193 1.86912 1.86911 1.87022 2.12322 2.09329 2.06667 2.11520 2.06606 2.10193 2.10985 2.08481 2.08852 2.10009 2.09342 2.08968 1.95242 1.95229 1.92996 1.86950 1.87800 1.87803 2.10537 2.09232 2.08549 2.08738 2.10502 2.09078 -3.14157 -0.00003 -0.00005 3.14150 0.00012 -3.14151 -3.14141 0.00015 -0.00002 -3.14157 3.14151 -0.00004 0.00008 -3.14153 -3.14147 0.00011 -0.00007 -3.14159 3.14148 -0.00004 -0.00012 3.14140 3.14151 -0.00015 -3.14151 0.00008 0.00004 -3.14155 -0.00005 3.14152 3.14156 -0.00006 -3.14145 -1.04192 1.04222 0.00013 2.09966 -2.09938 0.00002 3.14159 -3.14149 0.00007 0.00016 -3.14129 -3.14151 0.00023 -0.00002 3.14155 -3.14158 -0.00001 -3.14154 0.00001 0.00002 3.14158 0.00005 -3.14159 -3.14152 0.00003 0.00000 -3.14159 3.14157 -0.00002 0.00007 -3.14150 3.14159 0.00002 -0.00004 3.14159 3.14141 -0.00015 -1.04904 1.04839 3.14124 2.09270 -2.09306 -0.00021 0.00007 -3.14157 -3.14152 0.00003 -0.00001 3.14157 -3.14157 0.00002 0.00001 -3.14158 -3.14159 0.00001 -0.00007 3.14157 3.14148 -0.00006 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000103 0.005852 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.537172e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 2 3 8 4 9 5 12 6 13 10 11 7 14 8 15 21 10 22 23 16 18 17 24 25 26 27 19 28 20 29 17 30 31 32 33 34 20 35 36 1.4568 1.4749 1.4079 1.4288 1.451 1.4408 1.4266 1.4352 1.5218 1.4498 1.4404 1.4575 1.4436 1.4184 1.4398 1.0947 1.3794 1.0937 1.0945 1.4061 1.5195 1.4013 1.0936 1.0988 1.1066 1.1066 1.3933 1.0936 1.391 1.0969 1.4208 1.0965 1.0957 1.1069 1.1069 1.1032 1.4351 1.0959 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 1 1 4 1 1 5 2 2 6 3 3 10 4 4 7 6 6 8 1 1 7 2 2 10 5 5 9 5 5 16 3 3 17 4 4 4 25 25 26 6 6 19 7 7 20 11 11 17 12 12 16 11 11 11 32 32 33 14 14 20 15 15 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 3 8 8 4 9 9 5 12 12 6 13 13 10 11 11 7 14 14 8 15 15 7 21 21 10 22 22 9 23 23 16 18 18 17 24 24 25 26 27 26 27 27 19 28 28 20 29 29 17 30 30 16 31 31 32 33 34 33 34 34 20 35 35 19 36 36 119.8121 118.1584 122.0295 121.2307 117.9302 120.8391 119.7596 121.8865 118.3539 119.6468 118.9409 121.4123 118.5979 120.5517 120.8504 118.9634 123.7151 117.3215 120.0103 119.6471 120.3426 121.9904 120.6696 117.34 122.0114 118.9426 119.0459 121.8888 118.757 119.3542 118.9095 121.2829 119.8076 120.9498 120.3752 118.675 112.6627 111.2774 111.278 107.0819 107.081 107.1661 121.6191 119.8731 118.5078 121.1662 118.3252 120.5086 120.9026 119.4466 119.6508 120.3326 119.9534 119.714 111.8975 111.8908 110.5207 107.1113 107.5989 107.6004 120.6452 119.9515 119.4032 119.601 120.6856 119.7134 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 8 8 2 2 8 8 2 2 3 3 1 1 9 9 1 1 4 4 1 1 12 12 1 1 5 5 2 2 13 13 2 2 2 6 6 6 3 3 11 11 3 3 10 10 4 4 14 14 4 4 7 7 6 6 15 15 6 6 8 8 2 2 22 22 5 5 18 18 5 5 5 16 16 16 3 3 24 24 6 6 28 28 7 7 29 29 11 11 30 30 14 14 35 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 2 2 2 2 3 3 3 3 8 8 8 8 4 4 4 4 9 9 9 9 5 5 5 5 12 12 12 12 6 6 6 6 13 13 13 13 13 13 10 10 10 10 11 11 11 11 7 7 7 7 14 14 14 14 8 8 8 8 15 15 15 15 10 10 10 10 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 20 20 20 4 9 4 9 5 12 5 12 7 21 7 21 6 13 6 13 10 22 10 22 10 11 10 11 17 24 17 24 7 14 7 14 25 26 27 25 26 27 9 23 9 23 16 18 16 18 8 15 8 15 19 28 19 28 1 21 1 21 20 29 20 29 5 23 5 23 17 30 17 30 32 33 34 32 33 34 16 31 16 31 20 35 20 35 19 36 19 36 12 31 12 31 15 36 15 -179.9971 0.0 -0.0009 179.9962 0.0037 -179.999 -179.9924 0.0049 -0.0019 -180.0001 179.9943 -0.0039 0.0035 -179.9985 -179.9935 0.0044 -0.0027 -179.9988 179.9944 -0.0017 -0.0046 179.9899 179.998 -0.0074 -179.9958 0.003 0.0015 -179.9996 -0.0034 179.9959 179.9987 -0.002 -179.99 -59.7114 59.7321 0.0079 120.2865 -120.27 0.0019 179.9999 -179.9926 0.0053 0.008 -179.9826 -179.9976 0.0118 0.0007 179.999 -179.9986 -0.0003 -179.9984 -0.0003 0.0009 179.999 0.002 -179.9997 -179.9963 0.002 -0.0004 -180.0 179.9979 -0.0017 0.0018 -179.9961 179.9979 0.0 -0.0026 180.0005 179.9881 -0.0087 -60.1254 60.0903 179.9811 119.884 -119.9003 -0.0094 0.0038 -179.9996 -179.9951 0.0015 -0.0007 179.9994 -179.9988 0.0013 0.0006 -179.9994 -179.9998 0.0002 -0.0032 180.0002 179.9936 -0.003 -0.0001 179.9999 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435629 0.000000 1.469534 2.510359 0.000000 2.461345 1.402846 3.797611 0.000000 2.497560 2.885274 1.413850 4.288114 0.000000 2.841465 2.450292 4.310889 1.424386 5.155305 0.000000 2.442425 2.825890 3.793390 2.458311 4.939982 1.424557 0.000000 1.390617 2.438584 2.491852 2.822150 3.770816 2.453315 1.411626 0.000000 2.477613 1.454664 2.843670 2.496204 2.449417 3.795971 4.279853 3.750869 0.000000 2.847594 2.455065 2.466443 3.733020 1.452405 4.905346 5.101528 4.238014 1.351945 0.000000 3.801921 4.310517 2.454983 5.713352 1.425246 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AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456767 0.000000 1.474929 2.536532 0.000000 2.514322 1.428753 3.853176 0.000000 2.522130 2.914381 1.440847 4.342938 0.000000 2.894011 2.475868 4.368654 1.435241 5.218633 0.000000 2.471810 2.847953 3.830391 2.491999 4.993791 1.457468 0.000000 1.407902 2.457666 2.521949 2.862026 3.820983 2.490761 1.418378 0.000000 2.491510 1.450974 2.869668 2.504417 2.473324 3.811140 4.298417 3.769774 0.000000 2.866907 2.475845 2.485489 3.773233 1.449779 4.951616 5.142619 4.274162 1.379358 0.000000 3.846309 4.354582 2.502106 5.782962 1.440362 6.633093 6.297202 5.023066 3.782397 2.513596 0.000000 2.536477 3.853066 1.426633 5.049510 2.462470 5.279537 4.393638 2.975273 4.295649 3.781791 2.850575 0.000000 3.895170 2.541959 5.076603 1.521812 5.236000 2.579259 3.903159 4.383293 2.910249 4.288437 6.630918 6.383731 0.000000 4.335217 3.824742 5.810145 2.538496 6.643522 1.443594 2.477815 3.782838 5.041906 6.276297 8.065766 6.675174 3.031271 0.000000 3.781405 4.287801 5.000921 3.806849 6.278871 2.504692 1.439849 2.479581 5.738199 6.549142 7.502538 5.265895 5.083819 2.832455 0.000000 4.327300 5.195232 2.852516 6.599036 2.451490 7.220212 6.609822 5.223743 4.924708 3.785230 1.406071 2.448084 7.638728 8.662356 7.635682 0.000000 3.819263 4.997075 2.460737 6.294685 2.832362 6.643096 5.794722 4.376346 5.133312 4.281967 2.459172 1.401310 7.535667 8.053520 6.640930 1.420756 0.000000 5.101829 5.291851 3.901381 6.677857 2.580018 7.714307 7.573044 6.383012 4.352058 2.973319 1.519504 4.369917 7.257432 9.108655 8.852120 2.531802 3.846740 0.000000 5.155459 4.951499 6.597964 3.806720 7.610943 2.476753 2.845085 4.263426 6.272654 7.427280 8.991053 7.238590 4.424579 1.393316 2.442669 9.422398 8.639754 10.148046 0.000000 4.937094 5.147293 6.260025 4.316209 7.459222 2.881676 2.465971 3.755217 6.575506 7.552372 8.747052 6.630123 5.298871 2.457531 1.390988 8.967604 8.014314 10.038796 1.435146 0.000000 2.180080 3.463664 2.765812 3.956150 4.195791 3.466377 2.153198 1.094666 4.666639 4.943496 5.179620 2.651107 5.477674 4.630331 2.662243 5.080266 3.995764 6.641779 4.859328 4.049750 0.000000 3.482241 2.199448 3.963291 2.726054 3.456294 4.154543 4.939568 4.650881 1.093736 2.136310 4.649164 5.389014 2.510124 5.173445 6.361092 5.885262 6.194543 4.954912 6.505030 7.024575 5.620565 0.000000 3.961389 3.461301 3.472223 4.643826 2.196943 5.914984 6.207323 5.368521 2.140252 1.094494 2.729051 4.655250 4.889806 7.179602 7.624113 4.126598 4.913866 2.577676 8.388625 8.591524 6.024884 2.446909 0.000000 2.775991 4.222344 2.192993 5.205193 3.462264 5.131862 4.007934 2.655902 4.959688 4.673391 3.943861 1.093641 6.651715 6.436085 4.619863 3.430190 2.151851 5.462983 6.798202 6.009925 1.964163 6.042057 5.621627 0.000000 4.705332 3.475449 5.997455 2.193626 6.277915 2.701484 4.152037 4.931913 4.001374 5.380659 7.689153 7.237008 1.098838 2.581443 5.101382 8.648836 8.454642 8.352029 3.917582 5.020727 6.002814 3.587032 5.985986 7.387337 0.000000 4.240551 2.857091 5.269591 2.182327 5.246500 3.312690 4.545403 4.884528 2.877533 4.177054 6.577302 6.616516 1.106557 3.792675 5.757973 7.662564 7.681961 7.069242 5.157386 6.014680 5.961026 2.293140 4.640457 6.979045 1.773765 0.000000 4.240649 2.857242 5.269772 2.182337 5.246815 3.312603 4.545337 4.884530 2.877881 4.177440 6.577694 6.616656 1.106559 3.792528 5.757875 7.662889 7.682170 7.069810 5.157234 6.014548 5.961022 2.293601 4.640918 6.979102 1.773756 1.780934 0.000000 5.009359 4.212556 6.464651 2.795740 7.120715 2.202836 3.477446 4.683221 5.213982 6.541375 8.560467 7.464043 2.691662 1.093574 3.925586 9.291555 8.810136 9.470192 2.142822 3.438969 5.607756 5.112946 7.336558 7.332374 1.898548 3.415404 3.415250 0.000000 4.095058 4.904121 5.079278 4.674513 6.460954 3.488801 2.185172 2.689263 6.325332 6.956388 7.550102 5.038852 6.044452 3.929263 1.096865 7.479054 6.341037 8.980646 3.444822 2.164968 2.403284 7.067070 8.049541 4.215326 6.147144 6.681950 6.681864 5.022448 0.000000 5.423805 6.265663 3.948978 7.677719 3.447717 8.316714 7.690357 6.295141 5.900045 4.675559 2.166872 3.436545 8.676362 9.758883 8.681279 1.096527 2.182279 2.724834 10.510605 10.026429 6.087595 6.807367 4.833922 4.325351 9.702242 8.662175 8.662545 10.383292 8.470946 0.000000 4.701717 5.973445 3.451834 7.211647 3.928090 7.418674 6.425823 5.026647 6.204712 5.377709 3.445606 2.167402 8.514713 8.789888 7.092087 2.182316 1.095742 4.713500 9.247437 8.482570 4.436966 7.274286 5.992666 2.473203 9.394244 8.691271 8.691450 9.613377 6.633309 2.506350 0.000000 5.328551 5.336425 4.274071 6.660595 2.914514 7.775060 7.757778 6.650707 4.273371 2.967698 2.188316 4.897232 7.103048 9.128206 9.076610 3.273469 4.506001 1.106918 10.223909 10.206995 7.002288 4.738020 2.385279 5.973863 8.194389 6.981111 6.750735 9.414565 9.278698 3.497386 5.398285 0.000000 5.327985 5.335824 4.273647 6.659925 2.914178 7.774326 7.757067 6.650084 4.272859 2.967304 2.188229 4.896917 7.102408 9.127420 9.075863 3.273487 4.505878 1.106913 10.223087 10.206191 7.001710 4.737524 2.385052 5.973504 8.193672 6.749554 6.981136 9.413779 9.277985 3.497570 5.398220 1.780881 0.000000 5.985321 6.313136 4.670244 7.717706 3.488642 8.695945 8.449586 7.190609 5.438593 4.059428 2.168188 4.856573 8.347643 10.108639 9.670184 2.611848 4.031335 1.103152 11.099578 10.906186 7.322067 6.058061 3.670352 5.922047 9.439960 8.161801 8.162435 10.513389 9.706100 2.335723 4.699973 1.783428 1.783440 0.000000 6.229325 5.933250 7.680563 4.695585 8.660175 3.467353 3.940923 5.359234 7.195519 8.403351 10.053263 8.334330 5.063987 2.160305 3.429360 10.511493 9.735529 11.178134 1.095870 2.191997 5.934761 7.322982 9.329594 7.882106 4.360236 5.769924 5.769756 2.462415 4.344419 11.601113 10.336718 11.225541 11.224692 12.146697 0.000000 5.908877 6.216450 7.165110 5.411694 8.423049 3.977044 3.462805 4.643168 7.652666 8.594163 9.665896 7.391329 6.366324 3.442453 2.165701 9.786610 8.745072 11.001141 2.195067 1.095498 4.749596 8.118843 9.645393 6.663179 6.023876 7.075465 7.075327 4.329747 2.506895 10.821090 9.112053 11.195859 11.195038 11.832857 2.516166 0.000000 0.8146583 0.2066063 0.1651533 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10319 LenP2D= 33740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.407075340685 -770.516904399000 -0.109829058315 -770.696394583326 -0.179490184326 -770.689812148864 0.006582434462 -770.701710373853 -0.011898224989 -770.702145314613 -0.000434940760 -770.702177746641 -0.000032432028 -770.702187781993 -0.000010035351 -770.701966521272 0.000221260721 -770.701966731973 -0.000000210701 -770.701966670623 0.000000061350 -770.701966863588 -0.000000192965 -770.701966868456 -0.000000004868 -770.701966869012 -0.000000000557 -770.701966869045 -0.000000000033 -770.701966869049 -0.000000000004 -770.701966869 16 7.674680683526e+02 -4.548257822914e+03 1.630283641422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23041044e-01 -2.86138461e-01 -1.05175075e-03 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 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 0.012570874 0.002947922 -0.000024404 0.011282913 -0.004825641 -0.000040073 -0.012893302 0.006353509 0.000047890 -0.011107137 -0.002037610 0.000027990 0.002313015 -0.009591608 -0.000026736 -0.006695451 -0.011911956 -0.000016623 0.000710834 0.019109657 0.000052556 -0.005846716 0.007213677 0.000026944 -0.025859567 -0.004805433 0.000049721 0.024009093 0.007665863 -0.000038985 0.004664537 -0.003292899 -0.000017921 -0.009263207 0.002631846 0.000034209 -0.005105057 -0.010715365 -0.000021297 0.013224371 -0.016804552 -0.000084951 0.019420603 0.001381193 -0.000051668 0.003659093 0.004101210 0.000000359 0.004947867 0.010635379 0.000010540 0.007009386 -0.007525850 -0.000039471 -0.013222679 0.013153943 0.000071375 -0.019127610 -0.001977712 0.000047382 -0.002760059 0.001407554 0.000012857 0.000454548 -0.003093807 -0.000008404 0.001238050 -0.003355638 -0.000015873 0.001713984 0.002553800 -0.000000831 0.003131009 -0.001031518 -0.000008080 0.002115164 -0.003313097 -0.002497489 0.002124090 -0.003330763 0.002476495 -0.004582989 0.002399133 0.000021376 0.001190161 0.005021318 0.000011145 0.005307818 -0.000336728 -0.000015881 0.000717636 0.004603788 0.000008240 -0.000078361 -0.004356320 0.002822110 -0.000100814 -0.004340417 -0.002838616 0.001899147 0.003565446 0.000003019 -0.004630498 -0.002399183 0.000006356 -0.002430745 0.004300861 0.000016737 0.025859567 0.006891568 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -770.709775107475 -770.709852581666 -0.000077474191 -770.709842621014 0.000009960652 -770.709855790393 -0.000013169379 -770.709671925251 0.000183865141 -770.709671535710 0.000000389541 -770.709672193634 -0.000000657923 -770.709672267446 -0.000000073812 -770.709672306788 -0.000000039342 -770.709672307148 -0.000000000360 -770.709672307258 -0.000000000110 -770.709672307246 0.000000000013 -770.709672307 12 7.665828844148e+02 -4.518410224513e+03 1.615878279360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 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 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 V V V V V V V V V V V V V V V V V V -9.917884 -9.916536 -9.916198 -9.915657 -9.915354 -9.914395 -9.913076 -9.912422 -9.905661 -9.905206 -9.904293 -9.904275 -9.904090 -9.903479 -9.902729 -9.901217 -9.900981 -9.900197 -9.893564 -9.893429 -0.803538 -0.784177 -0.754799 -0.724490 -0.719016 -0.700691 -0.674677 -0.662207 -0.653732 -0.618065 -0.614809 -0.578936 -0.564025 -0.544517 -0.529934 -0.507901 -0.490212 -0.465829 -0.459821 -0.443107 -0.427254 -0.417968 -0.399366 -0.390934 -0.384597 -0.381110 -0.375526 -0.375022 -0.370897 -0.362123 -0.356023 -0.345122 -0.344651 -0.341875 -0.331768 -0.328070 -0.325891 -0.308297 -0.297046 -0.293374 -0.285585 -0.275905 -0.270606 -0.250708 -0.234332 -0.221969 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0.909739 0.923855 0.937373 0.962060 0.971698 0.980524 0.984827 0.989739 0.999532 1.012978 1.028335 1.059657 1.065388 1.078998 1.087403 1.088241 1.108184 1.130372 1.158901 1.168358 1.187520 1.198422 1.207019 1.215338 1.232297 1.267077 1.284031 1.300520 1.318830 1.341214 1.363740 1.408654 1.418853 1.461758 1.482724 1.515690 22.261206 22.440000 22.494349 22.535185 22.572899 22.590111 22.604963 22.623492 22.629013 22.654473 22.657292 22.687987 22.715606 22.720280 22.757247 22.779583 22.787110 22.798804 22.811394 22.839776 15.954596 15.953153 15.952993 15.953516 15.955012 15.952930 15.953132 15.953182 15.955380 15.955255 15.953722 15.955064 15.955153 15.953157 15.953484 15.953906 15.954624 15.952089 15.955327 15.955747 1.465561 1.478463 1.499972 1.527973 1.522772 1.536112 1.608190 1.638939 1.581968 1.469153 1.560950 1.478476 1.509568 1.482048 1.439603 1.451036 1.491203 1.127422 1.103951 1.499655 1.185999 1.284304 1.380065 1.236004 1.320790 0.889040 1.409378 0.914328 1.275180 1.351836 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2.909905 2.605183 2.814117 2.653602 3.201259 2.900003 3.073755 2.182931 2.292324 2.285290 2.208494 2.311756 2.584401 2.963745 2.532744 2.498863 2.878647 2.928345 2.809228 2.846004 2.966390 2.655368 2.856122 2.896185 2.903978 2.871090 2.954901 2.531443 2.779897 2.536093 2.688384 2.759616 2.678521 2.654899 2.828054 2.960562 2.986531 2.773574 2.865657 3.070046 2.891221 3.155938 3.000196 2.887667 2.937262 2.748268 2.830827 2.868975 2.859801 2.843780 2.894418 57.412790 57.408083 57.408214 57.406510 57.397553 57.409224 57.411391 57.408663 57.398497 57.398385 57.402982 57.401558 57.400821 57.408317 57.400497 57.387733 57.401168 57.384954 57.397900 57.380707 7.665828844148D+02 PT1466.300S 2018-02-22T21:43:30.000+01:00 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 35 36 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 0.276539 0.329321 0.145595 0.084621 0.250666 0.206614 0.490195 -0.779802 -0.470449 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22.44000 22.49435 22.53519 22.57290 22.59011 22.60496 22.62349 22.62901 22.65447 22.65729 22.68799 22.71561 22.72028 22.75725 22.77958 22.78711 22.79880 22.81139 22.83978 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 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-0.05124 -0.06531 -0.06411 0.04695 0.02125 0.01754 -0.03607 0.00042 -0.01691 -0.03756 -0.01105 0.00033 0.07700 -0.05390 -0.02241 -0.04510 -0.01259 -0.07731 0.01654 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 1.17433 0.81368 0.74724 0.48402 0.91578 0.91821 0.77178 -0.11222 -0.20459 0.21976 1.17433 0.81375 0.74687 0.50712 0.92040 0.90847 0.78160 -0.09426 -0.29284 0.21331 1.17434 0.81372 0.74953 0.47938 0.90798 0.92237 0.77209 -0.10265 -0.10275 0.22083 1.17438 0.81376 0.74898 0.44454 0.91586 0.89539 0.76120 0.01665 -0.05185 0.22708 1.17433 0.81376 0.74882 0.50143 0.91687 0.91336 0.78037 -0.14822 -0.16401 0.21343 1.17435 0.81376 0.74965 0.49517 0.91871 0.90980 0.77663 -0.06970 -0.24115 0.22081 1.17434 0.81375 0.75227 0.44958 0.92980 0.91090 0.76721 -0.10940 -0.37695 0.20591 1.17430 0.81384 0.74369 0.61279 0.92123 0.93971 0.77130 0.30196 0.23076 0.25543 1.17435 0.81392 0.74764 0.58169 0.92857 0.93522 0.75720 0.10598 0.16750 0.25945 1.17436 0.81391 0.74776 0.58095 0.94393 0.91953 0.75575 0.15006 0.11567 0.25826 1.17440 0.81386 0.75485 0.40677 0.90282 0.91540 0.75521 -0.22281 -0.03644 0.21349 1.17434 0.81399 0.74947 0.55386 0.93304 0.92431 0.76620 0.09354 0.11623 0.24831 1.17416 0.81426 0.71947 0.73754 0.93687 0.87802 0.92324 0.26304 0.16902 0.21838 1.17437 0.81398 0.75156 0.54480 0.91266 0.94276 0.75925 0.06793 0.19113 0.25128 1.17438 0.81398 0.75263 0.55868 0.92663 0.92939 0.75722 0.11579 0.18413 0.25311 1.17439 0.81403 0.75180 0.56067 0.93293 0.91526 0.76476 0.21304 0.08020 0.25662 1.17440 0.81408 0.75285 0.53162 0.91967 0.93497 0.75265 -0.00067 0.13558 0.24755 1.17419 0.81428 0.72158 0.73775 0.89923 0.91018 0.92299 0.21684 0.21960 0.22236 1.17441 0.81411 0.75343 0.53661 0.93994 0.91009 0.75442 0.14729 -0.02141 0.25104 1.17440 0.81413 0.75303 0.53743 0.93279 0.91928 0.75464 0.05905 0.05884 0.24874 0.51923 0.25353 0.51914 0.23424 0.51851 0.24096 0.52007 0.25660 0.51614 0.24617 0.50801 0.25407 0.50801 0.25406 0.51918 0.25673 0.51700 0.23660 0.51690 0.25040 0.51638 0.25835 0.50809 0.25947 0.50809 0.25947 0.51232 0.24925 0.51627 0.25789 0.51616 0.25470 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 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 0.272008 0.321245 0.165153 0.054008 0.249849 0.251982 0.482596 -0.765005 -0.471508 -0.460177 0.322453 -0.373294 -0.834008 -0.409712 -0.465927 -0.463707 -0.262696 -0.838994 -0.259921 -0.252353 0.227236 0.246617 0.240529 0.223330 0.237689 0.237921 0.237933 0.224092 0.246401 0.232700 0.225271 0.232436 0.232436 0.238437 0.225838 0.229142 0.00000 1.37086280e-01 -2.88029451e-01 -1.31380768e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3484 -0.7321 -0.0033 0.8108 -99.4023 -100.4617 -125.3133 -0.3747 -0.0723 0.0620 8.9901 7.9307 -16.9209 -0.3747 -0.0723 0.0620 -0.6968 21.3521 -0.1094 -6.2904 2.3194 -0.0285 1.5453 -1.5522 0.0552 -0.0271 -6050.3647 -1716.6064 -153.6079 1.9324 5.9948 21.3015 -1.6008 9.9510 -2.2847 -1308.2780 -1278.0565 -361.2974 -0.0896 2.6168 0.7082 0 -770.7096723 8.719E-9 1.765E-4 6.6839392,5.8963067,-12.5802458,-0.2785864,-0.0537358,0.0460813 C01 [X(C20H16)] 0.1370863 -0.2880295 -0.0013138 @ -0.000012108 -0.000029607 -0.000000026 -0.000003685 -0.000169605 -0.000000866 -0.000190358 0.000180810 0.000001497 0.000223107 0.000542919 -0.000000046 0.000262069 -0.000342499 -0.000001981 -0.000203233 -0.000505757 -0.000000011 0.000012490 0.000612737 0.000001004 -0.000312956 -0.000335569 0.000000446 -0.000206938 0.000083918 0.000000753 0.000170859 0.000301444 0.000000631 -0.000327855 0.000192782 0.000000341 0.000323174 -0.000048060 -0.000001150 -0.000171308 -0.000227984 -0.000000181 0.000413658 0.000077206 -0.000000872 0.000244536 -0.000224350 -0.000001531 -0.000068536 0.000083322 0.000000622 0.000054682 -0.000103512 -0.000000844 0.000178037 -0.000023895 0.000000266 -0.000121498 0.000526532 0.000001580 -0.000281224 -0.000452894 -0.000000220 -0.000039800 -0.000157765 -0.000001014 0.000170779 0.000075332 0.000000700 -0.000079967 -0.000027014 -0.000000402 0.000156574 -0.000082422 0.000000055 0.000188530 -0.000023785 -0.000000749 -0.000046115 0.000071395 0.000138232 -0.000045501 0.000073299 -0.000137231 -0.000127640 0.000095797 0.000000605 -0.000168363 -0.000058219 0.000000067 -0.000129427 -0.000021156 0.000000401 -0.000050968 -0.000060341 0.000000491 -0.000004354 0.000121571 -0.000111302 -0.000004666 0.000121264 0.000112353 -0.000112734 -0.000149109 -0.000000024 0.000124915 -0.000143144 -0.000000944 0.000185823 0.000026358 -0.000000650 240.21399999999988 AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257675 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32500.inp" -scrdir="/scratch/" chk=000257675-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 000257675 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 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 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 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 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| 0.000618 0.000176 0.005095 0.001242 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.663675e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.2393914823 232 544 232 68 68 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 36 36 36 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 0 240.21399999999988 AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456767 0.000000 1.474929 2.536533 0.000000 2.514322 1.428753 3.853177 0.000000 2.522129 2.914381 1.440847 4.342938 0.000000 2.894011 2.475868 4.368654 1.435241 5.218633 0.000000 2.471810 2.847953 3.830392 2.491998 4.993791 1.457467 0.000000 1.407902 2.457666 2.521950 2.862026 3.820983 2.490761 1.418378 0.000000 2.491509 1.450974 2.869668 2.504417 2.473323 3.811140 4.298417 3.769774 0.000000 2.866906 2.475845 2.485489 3.773233 1.449779 4.951616 5.142619 4.274162 1.379358 0.000000 3.846309 4.354582 2.502106 5.782962 1.440362 6.633092 6.297203 5.023067 3.782397 2.513596 0.000000 2.536476 3.853065 1.426632 5.049509 2.462469 5.279537 4.393637 2.975273 4.295648 3.781790 2.850575 0.000000 3.895170 2.541959 5.076603 1.521812 5.236000 2.579259 3.903159 4.383293 2.910249 4.288437 6.630918 6.383730 0.000000 4.335218 3.824743 5.810146 2.538497 6.643523 1.443595 2.477815 3.782837 5.041907 6.276298 8.065767 6.675174 3.031272 0.000000 3.781405 4.287801 5.000921 3.806849 6.278871 2.504693 1.439849 2.479581 5.738199 6.549141 7.502538 5.265895 5.083819 2.832455 0.000000 4.327300 5.195232 2.852516 6.599036 2.451490 7.220212 6.609822 5.223744 4.924708 3.785231 1.406071 2.448085 7.638728 8.662357 7.635682 0.000000 3.819263 4.997075 2.460736 6.294685 2.832362 6.643096 5.794722 4.376346 5.133311 4.281966 2.459171 1.401310 7.535667 8.053521 6.640930 1.420755 0.000000 5.101829 5.291851 3.901381 6.677857 2.580018 7.714307 7.573044 6.383012 4.352058 2.973320 1.519503 4.369917 7.257432 9.108656 8.852120 2.531802 3.846740 0.000000 5.155459 4.951499 6.597964 3.806721 7.610943 2.476754 2.845085 4.263425 6.272654 7.427281 8.991053 7.238589 4.424579 1.393316 2.442669 9.422399 8.639754 10.148047 0.000000 4.937094 5.147293 6.260025 4.316209 7.459222 2.881677 2.465971 3.755217 6.575506 7.552372 8.747052 6.630122 5.298871 2.457531 1.390988 8.967604 8.014314 10.038796 1.435145 0.000000 2.180081 3.463664 2.765812 3.956150 4.195791 3.466377 2.153198 1.094666 4.666639 4.943496 5.179620 2.651107 5.477674 4.630331 2.662243 5.080266 3.995764 6.641779 4.859329 4.049750 0.000000 3.482242 2.199448 3.963292 2.726055 3.456295 4.154543 4.939568 4.650882 1.093737 2.136311 4.649165 5.389014 2.510124 5.173446 6.361092 5.885263 6.194543 4.954912 6.505031 7.024575 5.620565 0.000000 3.961388 3.461301 3.472223 4.643826 2.196942 5.914983 6.207323 5.368521 2.140251 1.094493 2.729051 4.655249 4.889806 7.179602 7.624113 4.126598 4.913866 2.577676 8.388625 8.591524 6.024884 2.446909 0.000000 2.775991 4.222344 2.192993 5.205193 3.462264 5.131862 4.007934 2.655903 4.959687 4.673391 3.943861 1.093641 6.651715 6.436085 4.619863 3.430190 2.151851 5.462983 6.798202 6.009925 1.964163 6.042058 5.621627 0.000000 4.705333 3.475449 5.997455 2.193626 6.277915 2.701484 4.152037 4.931913 4.001374 5.380659 7.689153 7.237008 1.098839 2.581444 5.101382 8.648836 8.454642 8.352030 3.917583 5.020728 6.002815 3.587032 5.985986 7.387337 0.000000 4.240552 2.857091 5.269591 2.182327 5.246500 3.312689 4.545403 4.884528 2.877534 4.177054 6.577302 6.616516 1.106557 3.792675 5.757973 7.662565 7.681961 7.069243 5.157387 6.014681 5.961026 2.293140 4.640457 6.979045 1.773765 0.000000 4.240649 2.857242 5.269773 2.182336 5.246815 3.312603 4.545336 4.884529 2.877881 4.177440 6.577694 6.616655 1.106558 3.792528 5.757874 7.662890 7.682170 7.069811 5.157233 6.014548 5.961022 2.293601 4.640918 6.979102 1.773756 1.780935 0.000000 5.009360 4.212556 6.464653 2.795741 7.120716 2.202837 3.477446 4.683222 5.213983 6.541376 8.560468 7.464043 2.691663 1.093575 3.925587 9.291556 8.810137 9.470193 2.142823 3.438970 5.607757 5.112947 7.336559 7.332375 1.898549 3.415404 3.415250 0.000000 4.095058 4.904121 5.079278 4.674513 6.460955 3.488802 2.185172 2.689263 6.325332 6.956388 7.550103 5.038852 6.044453 3.929263 1.096866 7.479054 6.341037 8.980646 3.444822 2.164968 2.403285 7.067071 8.049542 4.215326 6.147144 6.681950 6.681864 5.022449 0.000000 5.423805 6.265663 3.948978 7.677719 3.447718 8.316714 7.690357 6.295142 5.900045 4.675559 2.166872 3.436545 8.676362 9.758884 8.681279 1.096527 2.182279 2.724834 10.510605 10.026429 6.087596 6.807368 4.833922 4.325352 9.702242 8.662175 8.662545 10.383293 8.470946 0.000000 4.701716 5.973445 3.451833 7.211647 3.928090 7.418675 6.425824 5.026647 6.204711 5.377709 3.445605 2.167402 8.514713 8.789889 7.092087 2.182315 1.095742 4.713499 9.247438 8.482570 4.436966 7.274286 5.992665 2.473204 9.394244 8.691270 8.691450 9.613378 6.633309 2.506349 0.000000 5.328551 5.336425 4.274071 6.660595 2.914513 7.775059 7.757778 6.650707 4.273371 2.967697 2.188316 4.897232 7.103047 9.128207 9.076610 3.273469 4.506001 1.106918 10.223909 10.206995 7.002288 4.738020 2.385278 5.973863 8.194389 6.981110 6.750735 9.414566 9.278698 3.497386 5.398285 0.000000 5.327985 5.335824 4.273646 6.659924 2.914177 7.774325 7.757067 6.650084 4.272858 2.967303 2.188229 4.896916 7.102407 9.127420 9.075862 3.273487 4.505877 1.106913 10.223087 10.206190 7.001710 4.737523 2.385052 5.973504 8.193671 6.749554 6.981136 9.413779 9.277985 3.497570 5.398219 1.780881 0.000000 5.985320 6.313135 4.670244 7.717706 3.488641 8.695944 8.449585 7.190609 5.438592 4.059427 2.168187 4.856573 8.347642 10.108639 9.670183 2.611848 4.031335 1.103151 11.099578 10.906185 7.322066 6.058061 3.670351 5.922047 9.439959 8.161800 8.162435 10.513389 9.706100 2.335723 4.699972 1.783428 1.783440 0.000000 6.229325 5.933250 7.680564 4.695585 8.660175 3.467353 3.940923 5.359234 7.195518 8.403350 10.053263 8.334330 5.063986 2.160304 3.429360 10.511494 9.735529 11.178134 1.095870 2.191997 5.934762 7.322982 9.329594 7.882106 4.360236 5.769924 5.769755 2.462414 4.344419 11.601113 10.336718 11.225540 11.224691 12.146696 0.000000 5.908878 6.216451 7.165111 5.411695 8.423050 3.977045 3.462806 4.643168 7.652667 8.594164 9.665896 7.391329 6.366324 3.442453 2.165702 9.786611 8.745073 11.001141 2.195067 1.095499 4.749596 8.118844 9.645393 6.663179 6.023877 7.075465 7.075327 4.329748 2.506896 10.821091 9.112054 11.195860 11.195038 11.832857 2.516166 0.000000 C20H16 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 0 240.21399999999988 AuxInfo=1/0/N:18,13,20,19,17,16,15,14,12,10,9,8,11,4,7,5,6,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s6;s1s7;s2;s5s9;s5;s3;s4;s6;s7;s11;s12s16;s11;s14;s15s19;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8146584 0.2066063 0.1651533 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= 11628 NPrTT= 59808 LenC2= 10319 LenP2D= 33740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -770.434903269377 -770.537309101700 -0.102405832324 -770.700765648953 -0.163456547252 -770.692935909799 0.007829739154 -770.709109676004 -0.016173766205 -770.709769015208 -0.000659339204 -770.709847918953 -0.000078903745 -770.709858700362 -0.000010781409 -770.709682617113 0.000176083249 -770.709682676368 -0.000000059255 -770.709682783626 -0.000000107258 -770.709682956263 -0.000000172637 -770.709682963074 -0.000000006811 -770.709682963659 -0.000000000585 -770.709682963757 -0.000000000098 -770.709682963801 -0.000000000044 -770.709682963795 0.000000000005 -770.709682964 17 7.665828179120e+02 -4.518410096988e+03 1.615878204630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605141. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.46D+03 2.10D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.06D+02 2.40D+00. 108 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 1.73D+00 1.03D-01. 108 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 8.45D-04 2.23D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.14D-07 2.98D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.31D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 5.32D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.353 1.747 238.838 -0.004 0.000 90.532 846.814 -2.939 545.500 -0.016 -0.002 143.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3038.400S 2018-02-22T21:56:16.000+01:00 -9.91788 -9.91654 -9.91620 -9.91566 -9.91536 -9.91440 -9.91308 -9.91242 -9.90566 -9.90521 -9.90429 -9.90428 -9.90409 -9.90348 -9.90273 -9.90122 -9.90098 -9.90020 -9.89356 -9.89343 -0.80354 -0.78418 -0.75480 -0.72449 -0.71902 -0.70069 -0.67468 -0.66221 -0.65373 -0.61807 -0.61481 -0.57894 -0.56403 -0.54452 -0.52993 -0.50790 -0.49021 -0.46583 -0.45982 -0.44311 -0.42726 -0.41797 -0.39937 -0.39093 -0.38460 -0.38111 -0.37553 -0.37502 -0.37090 -0.36212 -0.35602 -0.34512 -0.34465 -0.34188 -0.33177 -0.32807 -0.32589 -0.30830 -0.29705 -0.29338 -0.28558 -0.27591 -0.27061 -0.25071 -0.23433 -0.22197 -0.19549 -0.17451 -0.08564 -0.06261 -0.03598 -0.02070 -0.00012 0.02484 0.06552 0.08280 0.08861 0.09518 0.10261 0.11273 0.11481 0.11821 0.13039 0.13584 0.13689 0.14034 0.14622 0.15158 0.15523 0.15686 0.16654 0.17329 0.17581 0.18577 0.18679 0.20417 0.21287 0.21663 0.22361 0.23050 0.23440 0.24282 0.24336 0.24922 0.25349 0.25770 0.27232 0.27353 0.27733 0.28854 0.29150 0.30127 0.30806 0.30817 0.31341 0.31662 0.32527 0.32703 0.33279 0.33868 0.34751 0.35553 0.35606 0.36430 0.37399 0.37471 0.37531 0.37774 0.37994 0.38474 0.38818 0.39344 0.40382 0.40499 0.40573 0.41153 0.41836 0.42367 0.42425 0.43162 0.43772 0.44328 0.44531 0.45587 0.46464 0.48080 0.49559 0.50398 0.51055 0.52109 0.53195 0.53959 0.54980 0.55450 0.56329 0.58048 0.58734 0.59313 0.59987 0.62639 0.63061 0.63256 0.64229 0.66092 0.66935 0.67613 0.69662 0.70727 0.74530 0.75667 0.78007 0.82923 0.84501 0.87137 0.88825 0.90540 0.90974 0.92385 0.93737 0.96206 0.97170 0.98052 0.98483 0.98974 0.99953 1.01298 1.02834 1.05966 1.06539 1.07899 1.08740 1.08824 1.10818 1.13037 1.15890 1.16836 1.18752 1.19842 1.20702 1.21533 1.23230 1.26707 1.28403 1.30052 1.31883 1.34121 1.36374 1.40865 1.41885 1.46176 1.48272 1.51569 22.26120 22.44000 22.49435 22.53518 22.57290 22.59011 22.60496 22.62349 22.62901 22.65447 22.65729 22.68799 22.71561 22.72028 22.75725 22.77958 22.78711 22.79880 22.81139 22.83978 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 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 0.272018 0.321209 0.165163 0.054038 0.249841 0.251984 0.482601 -0.765009 -0.471509 -0.460172 0.322459 -0.373306 -0.834024 -0.409726 -0.465925 -0.463707 -0.262695 -0.838999 -0.259920 -0.252353 0.227237 0.246621 0.240527 0.223333 0.237691 0.237922 0.237935 0.224095 0.246401 0.232701 0.225273 0.232437 0.232439 0.238438 0.225838 0.229144 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 0.272018 0.321209 0.165163 0.054038 0.249841 0.251984 0.482601 -0.537772 -0.224888 -0.219645 0.322459 -0.149973 -0.120475 -0.185631 -0.219524 -0.231006 -0.037422 -0.135685 -0.034083 -0.023209 0.00000 1.38872366e-01 2.87175580e-01 2.31260894e-04 4.13353355e+02 1.74740074e+00 2.38838110e+02 -4.28989815e-03 -4.39381508e-04 9.05318778e+01 -0.0008 -0.0003 0.0006 6.4589 12.2300 18.4266 46.5197 64.8609 91.5455 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.5114 64.8324 91.5345 140.4568 148.9520 156.5994 172.2169 200.8776 221.2837 262.6898 284.2205 304.0571 308.7068 343.0263 401.3615 423.6916 469.0946 472.3347 483.5102 504.7371 519.4906 530.0618 549.6719 573.7331 582.0421 598.0695 600.6951 657.0883 706.2041 723.0912 754.1313 768.8837 778.4595 792.6815 827.9175 831.5936 844.1227 859.7508 862.8259 899.6332 907.9753 930.0824 953.2020 963.9161 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