Gaussian 09 GINC-KIMIK2068 CBGUSER 000181876 EM64L-G09RevD.01 2-Oct-2017 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 281.1652095999998 0 1 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6615.inp" -scrdir="/scratch/" chk=000181876.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 000181876 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 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 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 6 31 20 36 7 8 9 11 22 23 10 12 13 14 15 24 25 26 27 16 28 18 29 19 30 17 21 17 32 33 20 34 20 35 1.3439 1.3443 1.3453 1.4489 0.978 1.3741 0.988 1.5459 1.5304 1.5185 1.5242 1.108 1.1075 1.4029 1.3995 1.4007 1.4073 1.4004 1.0973 1.0949 1.0984 1.0985 1.3989 1.0906 1.3971 1.0902 1.3909 1.0954 1.4019 1.5039 1.3967 1.0899 1.0911 1.4018 1.0842 1.4056 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 20 4 4 4 7 7 8 6 6 6 11 11 22 6 6 10 6 6 13 8 8 15 7 7 7 25 25 26 8 8 16 9 9 18 9 9 19 10 10 17 12 12 17 15 15 16 13 13 20 14 14 20 5 5 18 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 31 36 7 8 9 8 9 9 11 22 23 22 23 23 10 12 12 13 14 14 15 24 24 25 26 27 26 27 27 16 28 28 18 29 29 19 30 30 17 21 21 17 32 32 16 33 33 20 34 34 20 35 35 18 19 19 2 3 15 3 15 15 110.5856 112.2144 108.7957 106.9302 105.1869 112.6098 112.3569 110.5265 111.8643 109.6889 109.6216 109.5328 109.9507 106.0128 118.065 122.4246 119.4994 120.1735 119.9453 119.8781 120.0937 118.7702 121.1361 111.4584 111.3901 111.4363 107.7439 107.9906 106.5966 120.2155 120.5813 119.2032 120.6551 120.2472 119.097 120.6411 119.258 120.1006 120.3182 118.5436 121.1381 120.4735 119.8181 119.7084 119.3955 121.1588 119.4456 118.2368 120.5545 121.2079 118.3007 121.9061 119.7929 122.5048 115.2072 122.2879 103.4326 103.3503 116.3658 103.7918 114.2884 114.0741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 36 36 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 10 10 6 6 14 14 6 6 13 13 8 8 24 24 8 8 28 28 9 9 29 29 9 9 30 30 10 10 21 21 10 10 10 17 17 17 12 12 32 32 13 13 34 34 14 14 35 35 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 20 7 8 9 18 19 11 22 23 11 22 23 11 22 23 10 12 10 12 10 12 13 14 13 14 13 14 25 26 27 25 26 27 25 26 27 15 24 15 24 16 28 16 28 18 29 18 29 19 30 19 30 17 21 17 21 17 32 17 32 20 34 20 34 20 35 20 35 16 33 16 33 1 2 3 1 2 3 15 33 15 33 5 19 5 19 5 18 5 18 49.3221 -72.5556 169.9012 -1.1506 179.0063 55.2831 177.0335 -66.951 173.6399 -64.6097 51.4058 -60.7695 60.9809 176.9964 -31.6218 149.5936 -151.0677 30.1478 82.3553 -96.4293 169.3912 -11.2379 -72.4035 106.9674 54.3143 -126.3148 -172.8167 66.8087 -52.0957 65.3433 -55.0314 -173.9357 -50.771 -171.1456 69.95 -179.6265 0.3746 -0.8053 179.1959 179.3478 -0.6391 0.58 -179.4069 179.1473 -1.1534 -0.224 179.4752 -179.2327 0.9703 0.1401 -179.6569 0.5391 -179.5656 -179.4621 0.4332 -0.0853 179.9263 179.9018 -0.0866 0.1885 179.8889 -179.5141 0.1862 -0.0251 -179.8074 179.7701 -0.0122 -0.0413 179.8592 -179.9337 -0.0333 179.2922 -60.1685 59.0461 -0.8135 119.7258 -121.0596 -0.1859 179.9119 179.8025 -0.0997 -179.905 -0.0729 0.3968 -179.7712 179.8354 -0.0081 -0.3776 179.779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 216 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= 12246 NPrTT= 63321 LenC2= 10716 LenP2D= 34631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.59D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00373 0.00509 0.00534 0.00632 0.00778 0.01382 0.01426 0.01543 0.02029 0.02035 0.02040 0.02052 0.02070 0.02077 0.02085 0.02090 0.02097 0.02100 0.02104 0.02111 0.02114 0.02118 0.02125 0.02142 0.03588 0.04809 0.05257 0.05577 0.05640 0.07938 0.08409 0.08474 0.10348 0.10665 0.12316 0.15745 0.15858 0.15998 0.15999 0.16000 0.16000 0.16000 0.16004 0.16008 0.16025 0.16042 0.16114 0.16296 0.17549 0.18954 0.21986 0.22006 0.22042 0.23030 0.23551 0.23924 0.24129 0.24844 0.24986 0.25037 0.25270 0.25714 0.26607 0.27171 0.28135 0.29946 0.30226 0.32215 0.32829 0.32874 0.33884 0.33901 0.34010 0.34242 0.34350 0.34691 0.34779 0.34794 0.34830 0.35076 0.35429 0.36061 0.37811 0.41460 0.41667 0.41757 0.42005 0.44588 0.45047 0.45275 0.45488 0.45685 0.45944 0.46073 0.48094 0.48761 0.49963 0.50905 0.52200 0.56093 0.56653 RFO step: Lambda=-1.73197473D-07. 1 2 3 0.00200929 0.00000182 0.00000000 0.00000135 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.67166 2.68672 2.69090 2.80909 1.87319 2.65792 1.86942 2.94723 2.92242 2.90923 2.91181 2.09254 2.09833 2.67711 2.67839 2.67557 2.67765 2.66692 2.06913 2.08804 2.08590 2.08605 2.67195 2.06804 2.66584 2.07191 2.66313 2.06485 2.67285 2.83885 2.66205 2.06915 2.06674 2.67610 2.07478 2.66981 2.06726 1.88519 1.93524 1.90297 1.88311 1.84518 1.96517 1.93496 1.92761 1.98210 1.90147 1.89433 1.90196 1.91570 1.86464 2.05605 2.15834 2.06878 2.09353 2.11740 2.07181 2.10248 2.07377 2.10694 1.92594 1.94117 1.93723 1.88708 1.89178 1.87880 2.10823 2.10145 2.07349 2.11187 2.09641 2.07477 2.11027 2.07440 2.09848 2.10908 2.07001 2.10409 2.10323 2.09136 2.08859 2.07457 2.09917 2.10944 2.08547 2.09501 2.10264 2.08913 2.11796 2.07610 2.14421 2.04118 2.09780 1.85471 1.85320 1.97535 1.83735 1.96849 1.96411 1.10833 -1.03111 -3.09368 -0.01742 3.12091 0.97207 3.09532 -1.16360 3.06141 -1.09853 0.92573 -1.05234 1.07090 3.09517 -0.76546 2.38189 -2.86627 0.28108 1.24344 -1.89239 2.93745 -0.23670 -1.28583 1.82320 0.90483 -2.26933 -3.08085 1.10808 -0.98326 1.07936 -1.01489 -3.10623 -0.95704 -3.05129 1.14055 -3.13904 0.00274 -0.00290 3.13888 3.13707 -0.00939 0.00127 3.13800 3.10392 -0.05583 -0.00596 3.11748 -3.10826 0.04268 0.00116 -3.13108 0.00241 -3.13426 -3.13938 0.00714 0.00090 3.13992 -3.13590 0.00312 0.00556 3.13559 -3.11809 0.01194 0.00395 -3.13609 3.13607 -0.00397 -0.00020 -3.14051 3.13637 -0.00394 -3.13490 -1.02848 1.04712 0.01160 2.11802 -2.08957 -0.00144 3.13886 -3.14046 -0.00016 3.13790 -0.00033 0.00792 -3.13031 3.14039 -0.00437 -0.00271 3.13571 0.00013 -0.00003 0.00002 0.00004 0.00009 0.00005 0.00004 0.00006 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00005 0.00001 0.00007 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 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0.00011 -0.00004 0.00005 -0.00012 -0.00007 0.00005 0.00091 0.00102 0.00097 0.00005 0.00002 0.00042 0.00033 0.00029 0.00026 0.00017 0.00013 0.00015 0.00007 0.00002 -0.00192 -0.00248 -0.00191 -0.00248 -0.00174 -0.00231 -0.00085 -0.00105 -0.00065 -0.00085 -0.00079 -0.00100 0.00321 0.00310 0.00307 0.00338 0.00327 0.00324 0.00329 0.00318 0.00315 -0.00028 -0.00045 0.00026 0.00009 0.00030 0.00027 -0.00027 -0.00030 -0.00019 -0.00031 0.00001 -0.00012 0.00019 0.00028 -0.00001 0.00008 -0.00009 0.00009 0.00009 0.00026 0.00011 0.00005 0.00014 0.00008 -0.00003 -0.00002 0.00009 0.00010 0.00005 -0.00002 -0.00005 -0.00012 -0.00008 0.00010 -0.00026 -0.00007 0.00302 0.00315 0.00299 0.00319 0.00332 0.00316 0.00007 -0.00011 0.00012 -0.00006 0.00003 0.00006 0.00002 0.00006 -0.00004 -0.00007 0.00003 0.00000 2.67169 2.68649 2.69076 2.80930 1.87332 2.65795 1.86946 2.94741 2.92235 2.90920 2.91182 2.09253 2.09834 2.67720 2.67845 2.67555 2.67770 2.66687 2.06911 2.08808 2.08586 2.08604 2.67191 2.06805 2.66585 2.07192 2.66309 2.06481 2.67277 2.83919 2.66219 2.06916 2.06668 2.67612 2.07485 2.66986 2.06730 1.88504 1.93528 1.90308 1.88295 1.84539 1.96511 1.93485 1.92763 1.98222 1.90128 1.89429 1.90193 1.91576 1.86470 2.05595 2.15844 2.06878 2.09353 2.11745 2.07176 2.10245 2.07369 2.10705 1.92597 1.94119 1.93702 1.88714 1.89176 1.87893 2.10819 2.10153 2.07345 2.11189 2.09644 2.07471 2.11024 2.07440 2.09850 2.10917 2.06997 2.10403 2.10328 2.09131 2.08859 2.07449 2.09924 2.10945 2.08556 2.09496 2.10260 2.08928 2.11799 2.07592 2.14428 2.04129 2.09761 1.85482 1.85316 1.97540 1.83724 1.96842 1.96416 1.10924 -1.03009 -3.09272 -0.01736 3.12093 0.97249 3.09565 -1.16332 3.06167 -1.09836 0.92586 -1.05219 1.07097 3.09519 -0.76737 2.37941 -2.86818 0.27861 1.24171 -1.89470 2.93660 -0.23775 -1.28648 1.82235 0.90404 -2.27032 -3.07764 1.11118 -0.98019 1.08275 -1.01162 -3.10299 -0.95375 -3.04811 1.14370 -3.13932 0.00229 -0.00264 3.13897 3.13737 -0.00913 0.00100 3.13769 3.10373 -0.05615 -0.00595 3.11736 -3.10808 0.04296 0.00115 -3.13100 0.00232 -3.13418 -3.13929 0.00740 0.00101 3.13997 -3.13576 0.00320 0.00553 3.13557 -3.11800 0.01204 0.00400 -3.13611 3.13601 -0.00410 -0.00029 -3.14041 3.13611 -0.00401 -3.13188 -1.02533 1.05010 0.01479 2.12134 -2.08641 -0.00136 3.13875 -3.14033 -0.00022 3.13793 -0.00027 0.00794 -3.13025 3.14036 -0.00444 -0.00268 3.13571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.006765 0.002009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.909004e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 6 31 20 36 7 8 9 11 22 23 10 12 13 14 15 24 25 26 27 16 28 18 29 19 30 17 21 17 32 33 20 34 20 35 1.4138 1.4218 1.424 1.4865 0.9912 1.4065 0.9893 1.5596 1.5465 1.5395 1.5409 1.1073 1.1104 1.4167 1.4173 1.4158 1.417 1.4113 1.0949 1.1049 1.1038 1.1039 1.4139 1.0944 1.4107 1.0964 1.4093 1.0927 1.4144 1.5023 1.4087 1.0949 1.0937 1.4161 1.0979 1.4128 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 20 4 4 4 7 7 8 6 6 6 11 11 22 6 6 10 6 6 13 8 8 15 7 7 7 25 25 26 8 8 16 9 9 18 9 9 19 10 10 17 12 12 17 15 15 16 13 13 20 14 14 20 5 5 18 1 1 1 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 31 36 7 8 9 8 9 9 11 22 23 22 23 23 10 12 12 13 14 14 15 24 24 25 26 27 26 27 27 16 28 28 18 29 29 19 30 30 17 21 21 17 32 32 16 33 33 20 34 34 20 35 35 18 19 19 2 3 15 3 15 15 108.0131 110.8811 109.0322 107.894 105.721 112.5961 110.8649 110.4441 113.5657 108.9461 108.5371 108.9742 109.7618 106.8359 117.8029 123.6638 118.5325 119.9503 121.3179 118.7062 120.463 118.8181 120.7189 110.3484 111.221 110.9952 108.1218 108.3912 107.6475 120.7928 120.4042 118.8024 121.0012 120.1152 118.8755 120.9096 118.8544 120.2338 120.8412 118.6029 120.5553 120.506 119.8261 119.6677 118.8642 120.2736 120.8622 119.4887 120.0355 120.4725 119.6982 121.3502 118.9516 122.8542 116.9507 120.1948 106.2672 106.1807 113.1792 105.2725 112.7863 112.5351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 36 36 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 10 10 6 6 14 14 6 6 13 13 8 8 24 24 8 8 28 28 9 9 29 29 9 9 30 30 10 10 21 21 10 10 10 17 17 17 12 12 32 32 13 13 34 34 14 14 35 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 21 21 17 17 17 17 20 20 20 20 20 20 20 7 8 9 18 19 11 22 23 11 22 23 11 22 23 10 12 10 12 10 12 13 14 13 14 13 14 25 26 27 25 26 27 25 26 27 15 24 15 24 16 28 16 28 18 29 18 29 19 30 19 30 17 21 17 21 17 32 17 32 20 34 20 34 20 35 20 35 16 33 16 33 1 2 3 1 2 3 15 33 15 33 5 19 5 19 5 18 5 63.5029 -59.078 -177.255 -0.9979 178.8152 55.6957 177.3487 -66.6696 175.4059 -62.9411 53.0405 -60.2947 61.3583 177.34 -43.8576 136.4723 -164.225 16.1049 71.2441 -108.4261 168.3036 -13.5621 -73.6726 104.4617 51.8429 -130.0228 -176.5196 63.4883 -56.3368 61.8431 -58.149 -177.9741 -54.8342 -174.8262 65.3487 -179.8538 0.157 -0.1663 179.8445 179.7407 -0.5383 0.0728 179.7939 177.8414 -3.199 -0.3414 178.6182 -178.0903 2.4454 0.0667 -179.3977 0.1379 -179.58 -179.8731 0.409 0.0516 179.9041 -179.6738 0.1786 0.3188 179.6563 -178.6534 0.684 0.2264 -179.6847 179.6834 -0.2277 -0.0116 -179.938 179.7008 -0.2256 -179.6164 -58.9275 59.9953 0.6649 121.3537 -119.7234 -0.0823 179.8435 -179.935 -0.0092 179.7883 -0.019 0.4537 -179.3535 179.9313 -0.2504 -0.1554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.1652095999998 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110072 0.000000 2.109669 2.116355 0.000000 6.240417 5.225596 4.910375 0.000000 9.480397 7.801195 9.098001 6.184541 0.000000 6.191469 5.328683 5.314580 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0.51383 0.21993 0.51889 0.25348 0.51371 0.22915 0.48495 0.16194 2.3517 4.1155 -3.1793 5.7075 -132.0821 -119.4109 -109.0611 -8.0148 -4.7008 3.6823 -11.8974 0.7738 11.1236 -8.0148 -4.7008 3.6823 13.8141 -0.6553 -0.4598 1.8756 5.5287 -59.3306 5.0952 -7.5103 -3.5932 21.9409 -5981.3115 -1962.7488 -1005.6288 -178.8223 -338.6322 -24.0587 1.9564 -191.6214 -43.2226 -1320.7201 -974.3224 -435.2408 91.9928 -126.9524 -108.0491 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 0 281.1652095999998 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268537 0.000000 2.269020 2.261771 0.000000 6.419556 5.420258 5.007282 0.000000 9.377749 7.456981 8.885714 6.348189 0.000000 6.253104 5.339472 5.343476 1.486505 5.781321 0.000000 7.454050 6.790102 6.656886 2.480746 6.476109 1.559606 0.000000 4.889317 4.339022 4.336590 2.452338 6.510769 1.546476 2.584069 0.000000 6.719860 5.369520 5.924886 2.412443 4.242350 1.539496 2.552005 2.534724 0.000000 3.731173 3.003621 3.008869 2.848132 6.712825 2.538165 3.872058 1.416666 3.166023 0.000000 8.792773 7.913779 7.770049 2.968171 6.393759 2.593873 1.540861 3.965525 3.077417 5.105030 0.000000 5.054364 5.030273 5.020516 3.686508 7.351349 2.613515 2.965479 1.417343 3.575528 2.435976 4.501919 0.000000 6.874249 5.570702 6.528410 3.742756 3.750089 2.559511 3.236336 3.028689 1.415850 3.701584 3.890604 3.651945 0.000000 7.442147 5.793860 6.355284 2.705741 3.700558 2.577888 3.533769 3.708377 1.416951 4.014723 3.525343 4.903962 2.437130 0.000000 2.434645 2.435684 2.433948 4.201345 7.693123 3.849869 5.024498 2.454763 4.455313 1.411274 6.375446 2.809310 4.721741 5.347229 0.000000 4.187709 4.711032 4.697336 4.812957 8.256882 3.905030 4.371000 2.461695 4.758392 2.818027 5.909219 1.413935 4.686281 6.045578 2.430771 0.000000 2.779014 3.542143 3.529644 5.031904 8.421424 4.399898 5.239757 2.854620 5.128790 2.457420 6.727968 2.450680 5.153662 6.242966 1.414409 1.408695 0.000000 7.712211 6.164735 7.438774 4.861279 2.478877 3.865123 4.503237 4.375011 2.460121 4.837494 4.864466 4.997768 1.410701 2.823238 5.777314 5.914266 6.269968 0.000000 8.220299 6.362557 7.281049 4.109086 2.403231 3.875606 4.722977 4.870326 2.458721 5.078300 4.577410 5.977420 2.821121 1.409269 6.297417 7.043900 7.193634 2.452334 0.000000 8.344580 6.535245 7.778138 5.002807 1.406511 4.376087 5.116384 5.138283 2.837110 5.424608 5.151785 6.014825 2.441781 2.440263 6.484578 6.987127 7.205134 1.416133 1.412805 0.000000 1.413781 1.421753 1.423962 5.103944 8.254530 5.039346 6.351589 3.816625 5.468437 2.505674 7.599338 4.311312 5.781481 6.100082 1.502257 3.815279 2.533318 6.647361 6.922669 7.170781 0.000000 7.639846 7.043961 7.154869 3.433748 6.350737 2.186314 1.107323 2.844607 2.794682 4.229188 2.170242 2.820741 2.961401 3.968463 5.232735 4.185025 5.229102 4.187855 4.956353 5.042954 6.642350 0.000000 7.380051 7.020477 6.564720 2.767426 7.556655 2.183222 1.110390 2.761073 3.501373 4.018130 2.182705 2.880199 4.207556 4.467062 5.018031 4.170697 5.093988 5.535094 5.735866 6.182047 6.366380 1.780833 0.000000 4.104468 2.866438 2.884326 2.553871 6.348470 2.696919 4.199257 2.168233 3.060381 1.094935 5.181046 3.425204 3.838434 3.524340 2.183870 3.912948 3.451647 4.810028 4.556837 5.110840 2.716170 4.718517 4.461526 0.000000 9.613203 8.882569 8.663987 3.958474 7.207284 3.545250 2.186141 4.763010 4.094324 5.997946 1.104944 5.047028 4.728185 4.590370 7.191174 6.425759 7.387348 5.666504 5.553586 6.027151 8.482540 2.523436 2.492111 6.174510 0.000000 9.118921 8.015606 8.150035 3.384994 5.461040 2.891869 2.196344 4.338813 2.780975 5.405978 1.103809 4.962665 3.436179 3.018569 6.716381 6.369918 7.140478 4.151241 3.813144 4.309244 7.889774 2.511996 3.107352 5.387979 1.788298 0.000000 8.861062 7.930250 7.578293 2.612583 6.750243 2.832935 2.193554 4.251370 3.415862 5.191192 1.103888 4.995881 4.505979 3.542990 6.511260 6.361590 7.025227 5.452447 4.684183 5.523062 7.607428 3.096648 2.569087 5.091441 1.791405 1.782063 0.000000 6.115295 6.096307 6.083534 4.054904 7.524451 2.849211 2.603479 2.185517 3.805131 3.435202 4.097306 1.094360 3.777716 5.176119 3.903464 2.165141 3.431661 5.115865 6.225412 6.198682 5.405561 2.181656 2.464751 4.338413 4.438569 4.598201 4.759231 0.000000 6.593792 5.610226 6.539737 4.156638 4.637749 2.762305 3.211979 2.800349 2.182771 3.642838 4.167677 2.994263 1.096406 3.435832 4.446052 3.936854 4.582652 2.164721 3.917295 3.429682 5.652669 2.657134 4.033023 4.080256 4.858080 3.900686 4.916543 3.021628 0.000000 7.609378 6.000538 6.223872 2.288611 4.576542 2.768153 3.702244 3.982224 2.167028 4.180628 3.514045 5.278361 3.423716 1.092670 5.557649 6.426226 6.555185 3.915856 2.175018 3.433196 6.216456 4.392052 4.475995 3.530948 4.590386 3.202843 3.189934 5.586885 4.335233 0.000000 6.340884 5.662370 4.869043 0.991249 7.324120 2.025731 2.668265 2.602572 3.280270 2.999114 3.270744 3.634968 4.518934 3.694643 4.187753 4.668480 4.906299 5.730664 5.099635 5.965779 5.108058 3.676575 2.535144 2.878552 4.091644 3.940587 2.837154 3.991569 4.760400 3.230362 0.000000 4.824499 5.624432 5.607012 5.767454 9.022474 4.787593 4.993558 3.449967 5.638712 3.912957 6.524925 2.176731 5.424331 6.980953 3.425139 1.094946 2.170312 6.612805 7.944831 7.784858 4.700133 4.647730 4.702443 5.007868 6.896201 7.014180 7.066687 2.485799 4.541006 7.402373 5.569475 0.000000 2.408658 3.795813 3.779511 6.083734 9.282269 5.493304 6.304977 3.948269 6.183473 3.446956 7.805028 3.446053 6.127961 7.275668 2.180906 2.182012 1.093673 7.167275 8.172063 8.124040 2.751705 6.250798 6.108047 4.354243 8.434413 8.224574 8.102910 4.337282 5.512304 7.592294 5.915638 2.511717 0.000000 8.076199 6.627044 8.082448 5.852461 2.746065 4.737336 5.254012 5.048257 3.452051 5.519293 5.688245 5.438703 2.178538 3.921130 6.280110 6.211383 6.605888 1.097926 3.449417 2.188113 7.147163 4.746741 6.251077 5.615905 6.382530 4.972630 6.382126 5.494201 2.489761 5.013718 6.676063 6.781639 7.411739 0.000000 8.932446 6.960347 7.838431 4.736244 2.596804 4.763871 5.595639 5.808533 3.456325 5.902948 5.257483 6.984883 3.914908 2.187900 7.123720 8.043927 8.116072 3.435771 1.093945 2.165416 7.608745 5.922379 6.576341 5.241527 6.211858 4.471487 5.200076 7.254875 5.010964 2.528626 5.713171 8.974956 9.080953 4.343031 0.000000 9.555271 7.717848 9.290693 6.970822 0.989255 6.234250 6.864569 6.825278 4.715781 7.066506 6.890845 7.513388 3.939884 4.422815 7.935912 8.337029 8.540177 2.541325 3.244241 1.987152 8.527799 6.587124 7.942649 6.822849 7.642164 5.961888 7.367714 7.646232 4.654710 5.381337 7.922125 9.020016 9.346185 2.386061 3.568559 0.000000 0.4235541 0.1821812 0.1544791 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= 232 233 233 234 234 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 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 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= 12246 NPrTT= 63321 LenC2= 10705 LenP2D= 34497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.01341535826 -1067.10864782744 -0.095232469182 -1067.37346053143 -0.264812703995 -1067.38917905170 -0.015718520266 -1067.39704681208 -0.007867760381 -1067.39870438103 -0.001657568953 -1067.39876997109 -0.000065590055 -1067.39878024812 -0.000010277028 -1067.39870243799 0.000077810126 -1067.39870491668 -0.000002478694 -1067.39870393911 0.000000977571 -1067.39870536511 -0.000001425999 -1067.39870538917 -0.000000024056 -1067.39870538983 -0.000000000666 -1067.39870538989 -0.000000000055 -1067.39870538993 -0.000000000042 -1067.39870539 16 1.063646954511e+03 -5.888268941898e+03 2.064808521954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25236032e-01 1.61914590e+00 -1.25081822e+00 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 9 9 9 8 8 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 -0.050742719 0.003325825 -0.051425097 0.043782410 -0.060258154 0.002923202 -0.014731437 0.030269069 0.066770477 0.003260836 -0.008358721 0.019757045 0.018872480 -0.018539716 -0.005807769 -0.007314475 0.004083259 -0.003212973 0.001309768 0.003569579 -0.006953925 0.007371814 0.001124972 0.002833891 -0.002133685 0.002998968 0.002256230 -0.000624155 -0.006525100 0.008139077 0.006788350 0.000305541 0.003030824 0.002672082 0.005426029 -0.005868383 -0.002739622 0.004523105 -0.005313004 -0.003930631 0.003040542 0.011705244 -0.004694286 -0.003812964 -0.000006466 -0.001090569 0.004638873 -0.008122640 -0.009955548 -0.002509781 -0.005756852 -0.001327327 0.001737325 0.001940011 0.000666545 -0.000687370 -0.002016840 0.000276460 -0.000530615 0.004532033 0.021029450 0.024596477 -0.016086325 0.000447074 -0.000254842 0.001102817 -0.002761197 -0.000453037 0.000589599 -0.000491975 0.001227730 -0.001684158 0.001219066 0.006340045 -0.000903531 0.002883269 -0.002076502 -0.001450566 -0.001628539 -0.000117080 0.003444979 0.001174314 0.002373936 -0.000909923 -0.002042843 0.001457292 -0.002861717 -0.000154403 0.000218051 -0.002966394 -0.007112596 0.007986617 0.001572799 -0.001043301 0.001508045 -0.002990626 -0.002786498 -0.001909604 0.000481520 0.002991066 -0.002056841 -0.008070417 0.002359721 -0.002503103 0.001663672 0.000201099 -0.000157850 -0.000335817 0.066770477 0.013682008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.42208162689 -1067.42218590352 -0.000104276633 -1067.42218376066 0.000002142860 -1067.42218713883 -0.000003378169 -1067.42213321065 0.000053928186 -1067.42213521982 -0.000002009172 -1067.42213402803 0.000001191793 -1067.42213556165 -0.000001533626 -1067.42213557764 -0.000000015985 -1067.42213557790 -0.000000000259 -1067.42213557790 -0.000000000001 -1067.42213557795 -0.000000000057 -1067.42213558 12 1.062350504829e+03 -5.844654756221e+03 2.043832860411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 -24.305278 -24.297507 -24.297465 -18.794772 -18.773255 -10.150393 -9.982851 -9.970513 -9.950044 -9.938503 -9.935411 -9.932155 -9.931782 -9.931678 -9.915110 -9.913895 -9.913577 -9.910580 -9.904957 -9.904409 -9.885402 -1.184535 -1.110879 -1.103329 -0.972132 -0.944102 -0.812446 -0.782748 -0.743896 -0.721771 -0.699979 -0.682219 -0.678273 -0.641184 -0.621811 -0.576974 -0.567604 -0.566525 -0.556867 -0.528349 -0.510931 -0.510470 -0.505852 -0.493640 -0.462200 -0.458877 -0.439955 -0.432330 -0.413955 -0.410975 -0.404938 -0.402118 -0.387979 -0.386951 -0.384412 -0.379229 -0.365900 -0.361369 -0.357789 -0.356638 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13102 0.86124 1.03051 0.90937 1.19326 1.40763 1.31116 0.37778 0.49666 0.44733 1.13104 0.86124 1.03069 0.91526 1.33998 1.15998 1.40626 0.46446 0.35529 0.49923 1.13104 0.86124 1.03041 0.91544 1.37193 1.41326 1.12102 0.48478 0.49818 0.33967 1.13236 0.85940 0.94352 0.93610 1.19588 1.21072 1.02732 0.39895 0.42898 0.33037 1.13231 0.85944 0.94883 0.89925 1.18370 1.18054 1.08919 0.42589 0.42252 0.29058 1.17448 0.81368 0.73336 0.62516 0.88108 0.91177 0.71116 0.03252 0.09229 0.00999 1.17430 0.81416 0.72396 0.63950 0.89158 0.85666 0.90874 0.10010 0.13576 0.18154 1.17441 0.81380 0.75152 0.44354 0.86116 0.85783 0.86014 -0.04295 -0.10276 -0.02160 1.17435 0.81393 0.74757 0.43024 0.83742 0.84163 0.91848 0.05361 0.00887 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0.28325 0.50778 0.19221 0.51076 0.27663 0.50958 0.25281 0.50842 0.26695 0.51726 0.23153 0.51681 0.24633 0.51144 0.20102 0.48698 0.16784 0.51501 0.24891 0.51152 0.21997 0.51347 0.26769 0.51121 0.23768 0.48510 0.16182 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 F F F O O 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 -0.165956 -0.163436 -0.166970 -0.463610 -0.432247 0.014524 -0.426289 0.404910 0.401282 -0.453753 -0.698878 -0.417778 -0.364979 -0.374739 0.301301 -0.222303 -0.385690 -0.392730 -0.346914 0.282028 0.241450 0.204210 0.203278 0.300008 0.212603 0.237613 0.224631 0.251208 0.236866 0.287541 0.345184 0.236088 0.268519 0.218839 0.251109 0.353081 0.00000 6.65040035e-01 1.71331984e+00 -1.30924505e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6904 4.3548 -3.3278 5.7355 -131.8722 -119.4648 -111.5078 -9.6170 -4.6344 2.8355 -10.9239 1.4835 9.4405 -9.6170 -4.6344 2.8355 -10.5280 12.8109 2.3375 -0.0856 13.9319 -53.1075 1.4408 -7.4105 -8.2775 25.4770 -5900.5891 -2180.5577 -996.8628 -168.1055 -407.5937 -39.8958 -12.6676 -277.2700 -53.7120 -1345.0875 -958.6391 -465.2803 81.7464 -165.8950 -120.1883 0 -1067.4221356 5.15E-9 3.804E-5 -8.121681,1.1029278,7.0187532,-7.1499753,-3.4455953,2.1081155 C01 [X(C16H15F3O2)] 0.66504 1.7133198 -1.309245 @ -0.000105081 -0.000033684 -0.000072281 -0.000008425 0.000019948 0.000034073 -0.000025413 -0.000023899 0.000013676 0.000013401 -0.000067416 0.000020673 0.000034453 -0.000028370 0.000022730 -0.000027363 -0.000055421 0.000011375 0.000023057 0.000068139 -0.000011573 0.000051362 -0.000014230 0.000016324 -0.000014508 0.000007832 -0.000055039 -0.000030834 -0.000067568 0.000018328 0.000057188 -0.000020999 0.000004613 -0.000037400 0.000015097 -0.000043700 0.000004239 0.000016153 0.000019734 0.000037179 -0.000024528 0.000036678 0.000057006 0.000075805 -0.000063792 0.000089637 0.000040338 0.000028507 -0.000105741 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AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000181876 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.1652095999998 0 1 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3554.inp" -scrdir="/scratch/" chk=000181876-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 000181876 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 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| 0.000354 0.000086 0.136506 0.028446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.0491893594 240 564 240 77 77 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 0 281.1652095999998 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268536 0.000000 2.269020 2.261771 0.000000 6.419556 5.420258 5.007282 0.000000 9.377749 7.456981 8.885714 6.348189 0.000000 6.253104 5.339472 5.343477 1.486506 5.781322 0.000000 7.454050 6.790102 6.656887 2.480746 6.476110 1.559605 0.000000 4.889317 4.339022 4.336591 2.452338 6.510770 1.546476 2.584069 0.000000 6.719860 5.369520 5.924887 2.412444 4.242349 1.539496 2.552006 2.534725 0.000000 3.731173 3.003621 3.008869 2.848132 6.712825 2.538166 3.872058 1.416666 3.166024 0.000000 8.792773 7.913779 7.770050 2.968171 6.393759 2.593872 1.540861 3.965525 3.077417 5.105030 0.000000 5.054364 5.030274 5.020516 3.686508 7.351349 2.613515 2.965479 1.417344 3.575528 2.435977 4.501919 0.000000 6.874249 5.570702 6.528409 3.742756 3.750089 2.559511 3.236336 3.028689 1.415849 3.701584 3.890604 3.651944 0.000000 7.442147 5.793860 6.355284 2.705741 3.700559 2.577888 3.533769 3.708377 1.416951 4.014723 3.525343 4.903962 2.437130 0.000000 2.434644 2.435684 2.433948 4.201346 7.693123 3.849870 5.024499 2.454763 4.455313 1.411275 6.375446 2.809310 4.721740 5.347229 0.000000 4.187709 4.711032 4.697336 4.812957 8.256882 3.905029 4.371000 2.461695 4.758392 2.818026 5.909219 1.413935 4.686281 6.045578 2.430771 0.000000 2.779013 3.542142 3.529644 5.031905 8.421425 4.399899 5.239758 2.854621 5.128791 2.457420 6.727968 2.450680 5.153662 6.242966 1.414409 1.408696 0.000000 7.712210 6.164734 7.438774 4.861279 2.478877 3.865123 4.503237 4.375011 2.460120 4.837494 4.864466 4.997768 1.410701 2.823238 5.777314 5.914266 6.269968 0.000000 8.220299 6.362557 7.281049 4.109087 2.403231 3.875606 4.722978 4.870326 2.458721 5.078300 4.577410 5.977420 2.821121 1.409269 6.297417 7.043900 7.193635 2.452335 0.000000 8.344579 6.535245 7.778138 5.002807 1.406512 4.376087 5.116385 5.138283 2.837110 5.424608 5.151785 6.014825 2.441781 2.440263 6.484578 6.987127 7.205134 1.416133 1.412805 0.000000 1.413781 1.421753 1.423962 5.103945 8.254529 5.039347 6.351589 3.816626 5.468437 2.505675 7.599338 4.311313 5.781480 6.100082 1.502257 3.815279 2.533318 6.647361 6.922669 7.170781 0.000000 7.639846 7.043961 7.154869 3.433748 6.350738 2.186313 1.107323 2.844607 2.794682 4.229188 2.170243 2.820741 2.961401 3.968463 5.232734 4.185024 5.229102 4.187855 4.956354 5.042954 6.642350 0.000000 7.380051 7.020477 6.564720 2.767426 7.556656 2.183222 1.110390 2.761072 3.501374 4.018129 2.182706 2.880198 4.207556 4.467062 5.018030 4.170696 5.093988 5.535093 5.735866 6.182047 6.366380 1.780833 0.000000 4.104468 2.866438 2.884326 2.553872 6.348470 2.696920 4.199257 2.168233 3.060381 1.094935 5.181046 3.425205 3.838434 3.524340 2.183871 3.912948 3.451647 4.810027 4.556837 5.110840 2.716170 4.718517 4.461525 0.000000 9.613203 8.882569 8.663987 3.958474 7.207284 3.545249 2.186141 4.763009 4.094325 5.997946 1.104945 5.047028 4.728186 4.590370 7.191174 6.425759 7.387349 5.666504 5.553587 6.027152 8.482541 2.523436 2.492112 6.174511 0.000000 9.118920 8.015606 8.150035 3.384994 5.461041 2.891869 2.196344 4.338813 2.780975 5.405978 1.103809 4.962665 3.436179 3.018569 6.716381 6.369917 7.140478 4.151241 3.813144 4.309244 7.889774 2.511997 3.107352 5.387979 1.788298 0.000000 8.861063 7.930250 7.578293 2.612583 6.750244 2.832935 2.193555 4.251370 3.415863 5.191191 1.103888 4.995881 4.505980 3.542990 6.511260 6.361591 7.025228 5.452447 4.684182 5.523062 7.607428 3.096649 2.569088 5.091441 1.791406 1.782063 0.000000 6.115295 6.096307 6.083535 4.054904 7.524451 2.849211 2.603479 2.185517 3.805131 3.435202 4.097306 1.094359 3.777715 5.176118 3.903464 2.165141 3.431661 5.115865 6.225412 6.198682 5.405561 2.181655 2.464751 4.338413 4.438569 4.598201 4.759231 0.000000 6.593791 5.610226 6.539737 4.156638 4.637749 2.762304 3.211979 2.800349 2.182770 3.642838 4.167677 2.994263 1.096406 3.435832 4.446052 3.936853 4.582653 2.164720 3.917295 3.429681 5.652669 2.657134 4.033023 4.080256 4.858080 3.900686 4.916544 3.021629 0.000000 7.609377 6.000537 6.223872 2.288610 4.576542 2.768152 3.702244 3.982223 2.167028 4.180627 3.514045 5.278361 3.423716 1.092669 5.557649 6.426225 6.555185 3.915856 2.175018 3.433196 6.216456 4.392052 4.475995 3.530947 4.590387 3.202843 3.189934 5.586884 4.335233 0.000000 6.340884 5.662370 4.869043 0.991249 7.324121 2.025732 2.668266 2.602572 3.280271 2.999114 3.270745 3.634969 4.518935 3.694643 4.187753 4.668480 4.906300 5.730665 5.099636 5.965780 5.108059 3.676576 2.535144 2.878552 4.091645 3.940587 2.837154 3.991570 4.760401 3.230362 0.000000 4.824499 5.624432 5.607013 5.767455 9.022475 4.787594 4.993559 3.449968 5.638712 3.912957 6.524925 2.176731 5.424331 6.980953 3.425139 1.094947 2.170312 6.612805 7.944832 7.784859 4.700133 4.647730 4.702443 5.007868 6.896201 7.014180 7.066688 2.485799 4.541007 7.402373 5.569475 0.000000 2.408658 3.795812 3.779512 6.083734 9.282269 5.493304 6.304976 3.948270 6.183473 3.446956 7.805028 3.446053 6.127960 7.275668 2.180906 2.182012 1.093673 7.167274 8.172064 8.124039 2.751704 6.250798 6.108047 4.354243 8.434413 8.224573 8.102910 4.337282 5.512303 7.592293 5.915639 2.511717 0.000000 8.076199 6.627044 8.082449 5.852461 2.746065 4.737336 5.254012 5.048258 3.452051 5.519293 5.688245 5.438703 2.178538 3.921130 6.280110 6.211383 6.605889 1.097926 3.449417 2.188113 7.147163 4.746741 6.251077 5.615905 6.382530 4.972630 6.382126 5.494201 2.489762 5.013718 6.676064 6.781639 7.411739 0.000000 8.932445 6.960347 7.838431 4.736244 2.596805 4.763871 5.595639 5.808532 3.456325 5.902948 5.257482 6.984883 3.914909 2.187900 7.123720 8.043927 8.116072 3.435772 1.093945 2.165416 7.608745 5.922380 6.576340 5.241526 6.211858 4.471488 5.200075 7.254875 5.010964 2.528626 5.713171 8.974956 9.080953 4.343031 0.000000 9.555271 7.717848 9.290693 6.970822 0.989255 6.234250 6.864569 6.825278 4.715780 7.066506 6.890844 7.513388 3.939884 4.422815 7.935912 8.337028 8.540177 2.541325 3.244241 1.987152 8.527799 6.587124 7.942649 6.822849 7.642164 5.961888 7.367714 7.646232 4.654709 5.381337 7.922126 9.020016 9.346184 2.386060 3.568559 0.000000 C16H15F3O2 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 0 281.1652095999998 AuxInfo=1/0/N:11,7,16,12,17,13,14,18,19,10,9,8,15,20,6,21,1,2,3,5,4/E:(6,7)(8,9)(17,18,19)/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/rA:36FFFOOCCC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s8;s7;s8;s9;s9;s10;s12;s15s16;s13;s14;s5s18s19;s1s2s3s15;s7;s7;s10;s11;s11;s11;s12;s13;s14;s4;s16;s17;s18;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4235540 0.1821812 0.1544791 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= 63321 LenC2= 10705 LenP2D= 34497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.80D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.03865465240 -1067.17673428083 -0.138079628428 -1067.39015410175 -0.213419820926 -1067.41396655463 -0.023812452874 -1067.41997353722 -0.006006982593 -1067.42190161297 -0.001928075754 -1067.42198875623 -0.000087143258 -1067.42199929883 -0.000010542599 -1067.42206818533 -0.000068886503 -1067.42206824021 -0.000000054875 -1067.42206863011 -0.000000389897 -1067.42206876761 -0.000000137503 -1067.42206879534 -0.000000027731 -1067.42206879641 -0.000000001069 -1067.42206879657 -0.000000000159 -1067.42206879657 0.000000000001 -1067.42206880 16 1.062351028729e+03 -5.844655102424e+03 2.043832815539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207013. 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= 28920 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= 1.26D-14 1.00D-09 XBig12= 3.09D+02 8.26D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.38D+01 1.39D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.87D-01 4.23D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.28D-04 1.93D-03. 81 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.22D-08 1.32D-05. 12 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.58D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.41D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 528 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.437 19.228 169.797 14.775 7.413 162.154 327.280 44.004 303.992 36.700 31.871 346.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3169.700S Mon Oct 2 15:42:26 2017 -24.30529 -24.29751 -24.29747 -18.79477 -18.77326 -10.15040 -9.98285 -9.97051 -9.95004 -9.93849 -9.93541 -9.93214 -9.93177 -9.93166 -9.91511 -9.91390 -9.91358 -9.91057 -9.90495 -9.90440 -9.88539 -1.18454 -1.11088 -1.10333 -0.97213 -0.94410 -0.81242 -0.78275 -0.74390 -0.72177 -0.69998 -0.68222 -0.67827 -0.64119 -0.62181 -0.57697 -0.56761 -0.56653 -0.55687 -0.52834 -0.51093 -0.51047 -0.50584 -0.49364 -0.46219 -0.45888 -0.43996 -0.43233 -0.41395 -0.41097 -0.40494 -0.40212 -0.38798 -0.38696 -0.38442 -0.37923 -0.36590 -0.36137 -0.35779 -0.35664 -0.35131 -0.34868 -0.33983 -0.33737 -0.33159 -0.32805 -0.32069 -0.31853 -0.30203 -0.30067 -0.28908 -0.28130 -0.25763 -0.25539 -0.23245 -0.22970 -0.19729 -0.07931 -0.06629 -0.04255 -0.02956 0.02628 0.03008 0.03386 0.04506 0.04759 0.07429 0.08401 0.08659 0.09784 0.09863 0.10613 0.11384 0.12824 0.13406 0.13779 0.14353 0.15109 0.15317 0.15932 0.16376 0.16875 0.17041 0.17755 0.18927 0.19494 0.20315 0.20791 0.21293 0.21641 0.22403 0.24067 0.24924 0.25338 0.25492 0.26032 0.27952 0.28137 0.29372 0.29610 0.29840 0.30506 0.31084 0.31521 0.32214 0.33448 0.34066 0.34701 0.34770 0.35508 0.35850 0.37224 0.37374 0.38054 0.39118 0.39731 0.40351 0.40626 0.41004 0.41226 0.41768 0.42024 0.42843 0.44315 0.45874 0.46535 0.46892 0.47674 0.48046 0.49537 0.50457 0.51678 0.53826 0.55499 0.55878 0.57150 0.58892 0.59467 0.60522 0.62209 0.63118 0.64431 0.65095 0.66359 0.67299 0.70155 0.70770 0.71342 0.73479 0.75490 0.76699 0.77673 0.78789 0.79015 0.82631 0.84594 0.85547 0.88231 0.88970 0.90695 0.91430 0.92868 0.94254 0.95290 0.95598 0.96304 0.96724 0.98890 0.99645 1.00525 1.03366 1.05028 1.05511 1.06260 1.07465 1.08612 1.09114 1.10213 1.10875 1.12071 1.13949 1.15779 1.16030 1.17176 1.21089 1.22607 1.28400 1.30262 1.31347 1.35537 1.40138 1.44692 1.48250 1.49396 1.71812 1.76908 1.77898 1.86538 2.19809 22.24193 22.34255 22.41547 22.52765 22.54601 22.56870 22.57515 22.58040 22.63873 22.64121 22.67101 22.70176 22.70452 22.71333 22.76665 22.78521 41.51702 41.55115 52.90062 52.93845 53.06643 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 F F F O O 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 -0.165949 -0.163422 -0.166952 -0.463676 -0.432259 0.014811 -0.426426 0.404860 0.400983 -0.453504 -0.698679 -0.417797 -0.364899 -0.374700 0.301204 -0.222220 -0.385689 -0.392585 -0.346984 0.282075 0.241335 0.204243 0.203288 0.299936 0.212559 0.237568 0.224559 0.251281 0.236849 0.287456 0.345189 0.236044 0.268496 0.218799 0.251125 0.353084 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 21 F F F O O C C C C C C C C C C C C C C C C -0.165949 -0.163422 -0.166952 -0.118488 -0.079176 0.014811 -0.018896 0.404860 0.400983 -0.153568 -0.023993 -0.166516 -0.128049 -0.087245 0.301204 0.013824 -0.117193 -0.173786 -0.095859 0.282075 0.241335 0.00000 -6.28876689e-01 1.55197544e+00 1.51191677e+00 2.01437295e+02 1.92280263e+01 1.69796555e+02 1.47749907e+01 7.41292192e+00 1.62153804e+02 -9.2013 -5.0005 -3.0167 -0.0002 0.0002 0.0009 6.6712 16.0551 32.1142 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 -6.7674 15.9635 31.9584 47.1257 81.5870 101.9122 117.6945 131.6842 171.0488 186.3174 200.6058 226.1577 265.0545 268.7542 297.4982 309.8129 315.4234 334.1694 347.6436 355.6782 361.5847 382.6539 406.7124 409.4749 429.5396 445.3373 489.3259 517.1942 524.6310 543.8540 607.0131 612.6992 632.9110 636.1111 659.6245 704.8444 726.2199 739.7773 785.1563 804.2953 805.6410 810.7352 845.3261 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