Gaussian 09 GINC-KIMIK2032 CBGUSER 000169827 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.16134159999973 0 1 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25401.inp" -scrdir="/scratch/" chk=000169827.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000169827 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 18 19 20 20 20 21 22 22 24 24 24 25 25 25 26 26 22 24 16 16 17 17 18 18 19 19 21 21 23 23 23 26 37 17 18 19 20 21 22 27 28 23 29 30 25 31 32 26 33 34 35 36 1.8168 1.8071 1.3657 1.3614 1.3634 1.3641 1.3614 1.3567 1.3624 1.3658 1.3645 1.3561 1.3479 1.3524 1.3496 1.4209 0.9724 1.5228 1.5232 1.5218 1.5291 1.5212 1.5317 1.0957 1.0953 1.5089 1.0952 1.0956 1.5238 1.0951 1.0942 1.5233 1.0979 1.0979 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 22 26 2 2 2 3 3 17 4 4 4 5 5 16 6 6 6 7 7 16 8 8 8 9 9 17 18 18 18 22 22 27 10 10 10 11 11 19 1 1 1 20 20 29 12 12 12 13 13 14 1 1 1 25 25 31 24 24 24 26 26 33 15 15 15 25 25 35 1 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 37 3 17 18 17 18 18 5 16 19 16 19 19 7 16 20 16 20 20 9 17 21 17 21 21 22 27 28 27 28 28 11 19 23 19 23 23 20 29 30 29 30 30 13 14 21 14 21 21 25 31 32 31 32 32 26 33 34 33 34 34 25 35 36 35 36 36 98.307 107.053 105.504 107.3289 107.7684 108.8539 107.9313 118.6993 105.0372 107.7191 108.5419 108.46 107.529 118.736 106.0357 107.0708 109.4322 109.7301 109.2936 114.8932 105.4136 108.6408 107.8413 107.3114 107.8102 119.0267 114.1823 108.4077 109.1487 109.6189 107.4223 107.8879 105.8948 107.3788 107.546 110.0908 108.882 116.4962 113.4861 109.5311 106.9652 110.8401 108.9954 106.7278 107.2671 108.0003 112.1408 107.6133 110.2646 111.356 110.7065 109.0174 109.4924 109.7881 109.4464 108.3503 111.2536 110.7554 110.7991 108.9052 108.8885 106.0784 108.8729 108.502 108.5571 110.9124 110.9183 109.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 22 22 22 37 37 37 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 17 4 4 4 5 5 5 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 9 9 9 17 17 17 18 18 18 27 27 27 28 28 28 10 10 10 11 11 11 19 19 19 1 1 1 31 31 31 32 32 32 24 24 24 33 33 33 34 34 34 1 1 1 1 1 1 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 22 22 24 24 24 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 20 29 30 25 31 32 25 35 36 4 5 19 4 5 19 4 5 19 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 22 27 28 22 27 28 22 27 28 10 11 23 10 11 23 10 11 23 1 29 30 1 29 30 1 29 30 12 13 14 12 13 14 12 13 14 26 33 34 26 33 34 26 33 34 15 35 36 15 35 36 15 35 36 -80.0055 44.4466 159.7561 179.9966 -59.133 59.2426 -179.9972 59.194 -59.1483 53.8608 -59.3303 177.6342 -59.8699 -173.0611 63.9034 176.2232 63.032 -60.0034 -59.603 -174.2561 62.1439 53.8954 -60.7576 175.6424 178.2549 63.6018 -59.9982 -172.7741 -59.2616 63.3785 -59.638 53.8746 176.5146 63.8585 177.371 -59.989 -59.5385 62.9652 -179.7612 56.1737 178.6775 -64.0489 -179.9944 -57.4907 59.7829 55.1554 -59.6818 175.7515 -58.2148 -173.052 62.3814 179.3928 64.5556 -60.011 -179.2671 56.9917 -60.1858 58.8927 -64.8485 177.9739 -58.0837 178.1751 60.9976 -58.3367 61.124 -179.4892 55.9758 175.4366 -65.1767 -178.8438 -59.383 60.0037 -179.9392 58.7836 -58.6534 59.6486 -61.6286 -179.0655 -59.1579 179.565 62.128 -179.3776 -60.0605 61.234 -57.0248 62.2922 -176.4133 58.2262 177.5432 -61.1623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 16653 NPrTT= 86483 LenC2= 12640 LenP2D= 38776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.74D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00207 0.00288 0.00383 0.00424 0.00442 0.00460 0.00532 0.00541 0.00683 0.01408 0.01954 0.03661 0.03717 0.04327 0.04481 0.04704 0.04838 0.04884 0.04979 0.05030 0.05160 0.05306 0.05558 0.05573 0.05650 0.05988 0.06887 0.06979 0.07224 0.07651 0.08199 0.08305 0.08608 0.09051 0.09652 0.10937 0.11034 0.11491 0.12091 0.12103 0.13483 0.13561 0.13768 0.14352 0.14873 0.15081 0.15464 0.15566 0.16170 0.18465 0.19860 0.20173 0.20358 0.20663 0.20994 0.21676 0.21971 0.22049 0.22177 0.22417 0.24221 0.24780 0.24986 0.24999 0.25146 0.25445 0.26443 0.28228 0.29076 0.29556 0.29748 0.29836 0.30012 0.30067 0.30228 0.30589 0.31786 0.33915 0.33956 0.34146 0.34184 0.34209 0.34248 0.34271 0.34279 0.34328 0.34379 0.34924 0.40230 0.43064 0.46550 0.49113 0.51639 0.52071 0.52154 0.52251 0.52651 0.52907 0.53239 0.53415 0.53640 0.54069 0.54991 0.55548 RFO step: Lambda=-3.25518100D-08. 1 2 0.00117146 0.00000084 0.00000066 0.00000001 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 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 A67 A68 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 3.56095 3.58991 2.69160 2.67156 2.67584 2.68721 2.71155 2.70667 2.67810 2.67556 2.67469 2.66302 2.64240 2.64212 2.64097 2.77948 1.87110 2.98166 2.97093 2.98065 2.87725 2.98555 2.91923 2.08716 2.08429 2.97751 2.08235 2.08259 2.90700 2.08881 2.08848 2.90001 2.08887 2.08973 2.10206 2.10233 1.74057 1.91388 1.87413 1.82893 1.86283 1.87818 1.91145 2.09625 1.87175 1.87195 1.86520 1.86787 1.84123 2.13240 1.84122 1.82260 1.92230 1.87309 1.93960 2.05064 1.87043 1.87753 1.86375 1.84989 1.86597 2.12348 1.95242 1.88899 1.90818 1.92928 1.90755 1.87572 1.88258 1.84189 1.86349 1.90952 1.88321 2.07472 1.94973 1.89323 1.83684 1.94894 1.93715 1.89358 1.89127 1.88632 1.89874 1.89890 1.94605 1.94098 1.89999 1.87515 1.89927 1.94475 1.93682 1.90631 1.94956 1.92311 1.92559 1.89734 1.89363 1.87261 1.85353 1.93731 1.93646 1.92225 1.92308 1.89144 -1.36660 0.78897 2.81279 -3.02889 -0.92066 1.14132 3.13572 1.04649 -1.05771 1.00760 -0.99632 -3.11714 -0.98339 -2.98731 1.17506 3.09887 1.09495 -1.02587 -1.01911 -2.96802 1.11580 1.00449 -0.94442 3.13940 -3.09335 1.24093 -0.95844 -3.03628 -1.03990 1.09222 -1.04795 0.94842 3.08055 1.08536 3.08173 -1.06933 -0.96172 1.16792 -3.07712 1.07225 -3.08130 -1.04315 -3.04462 -0.91498 1.12316 1.00965 -1.01171 3.09856 -0.98794 -3.00930 1.10097 -3.11245 1.14937 -1.02354 -3.10054 1.05892 -1.05639 1.07627 -1.04746 3.12042 -0.98477 -3.10850 1.05937 -0.84408 1.24071 -2.91968 1.17566 -3.02274 -0.89995 -2.92187 -0.83708 1.28572 -3.13721 1.03516 -1.02939 1.08107 -1.02974 -3.09430 -1.04739 3.12499 1.06043 3.13917 -1.04499 1.04072 -1.01827 1.08075 -3.11673 1.01284 3.11186 -1.08562 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 0.00024 0.00028 0.00032 0.00035 0.00040 0.00024 0.00027 0.00031 -0.00001 -0.00005 -0.00008 -0.00004 -0.00009 -0.00012 -0.00008 -0.00012 -0.00015 0.00073 0.00062 0.00067 0.00069 0.00057 0.00063 0.00070 0.00059 0.00064 -0.00034 -0.00041 -0.00041 -0.00031 -0.00038 -0.00037 -0.00027 -0.00034 -0.00034 0.00046 0.00044 0.00051 0.00048 0.00046 0.00053 0.00052 0.00050 0.00057 0.00034 0.00036 0.00037 0.00036 0.00038 0.00038 0.00030 0.00032 0.00032 0.00001 0.00003 -0.00004 0.00008 0.00007 0.00005 0.00003 -0.00002 0.00008 0.00001 0.00003 -0.00001 -0.00003 0.00010 -0.00009 0.00001 -0.00002 -0.00014 -0.00015 0.00004 0.00006 -0.00008 0.00000 -0.00002 0.00002 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00011 0.00000 0.00000 0.00010 0.00004 -0.00002 -0.00001 -0.00010 -0.00004 0.00002 0.00006 0.00001 -0.00007 0.00000 0.00005 0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00010 -0.00014 -0.00012 -0.00007 -0.00007 0.00031 -0.00001 0.00004 0.00001 0.00001 -0.00007 0.00002 0.00006 -0.00006 -0.00010 0.00001 -0.00007 0.00016 0.00003 0.00001 -0.00010 0.00007 -0.00004 0.00002 0.00004 0.00009 -0.00010 0.00003 -0.00014 0.00009 -0.00008 -0.00002 0.00004 -0.00003 0.00003 0.00004 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00023 0.00034 0.00032 0.00131 0.00122 0.00129 -0.00010 -0.00006 -0.00010 -0.00041 -0.00038 -0.00030 -0.00045 -0.00043 -0.00034 -0.00034 -0.00031 -0.00023 0.00004 -0.00004 0.00003 0.00006 -0.00002 0.00005 -0.00006 -0.00014 -0.00007 0.00064 0.00065 0.00070 0.00059 0.00061 0.00066 0.00055 0.00056 0.00061 0.00004 0.00007 0.00013 0.00007 0.00011 0.00016 0.00002 0.00006 0.00011 -0.00040 -0.00045 -0.00048 -0.00043 -0.00047 -0.00051 -0.00048 -0.00053 -0.00056 0.00049 0.00041 0.00036 0.00044 0.00036 0.00031 0.00045 0.00037 0.00032 -0.00133 -0.00143 -0.00142 -0.00134 -0.00144 -0.00144 -0.00127 -0.00137 -0.00137 0.00043 0.00042 0.00048 0.00051 0.00051 0.00057 0.00045 0.00045 0.00051 0.00057 0.00056 0.00060 0.00055 0.00055 0.00059 0.00052 0.00051 0.00055 3.56095 3.58993 2.69156 2.67164 2.67591 2.68726 2.71158 2.70665 2.67819 2.67557 2.67472 2.66301 2.64237 2.64222 2.64089 2.77949 1.87108 2.98152 2.97078 2.98069 2.87731 2.98548 2.91923 2.08715 2.08431 2.97739 2.08234 2.08259 2.90700 2.08881 2.08845 2.89999 2.08887 2.08975 2.10206 2.10232 1.74068 1.91388 1.87413 1.82903 1.86287 1.87816 1.91144 2.09614 1.87171 1.87198 1.86526 1.86788 1.84116 2.13240 1.84127 1.82264 1.92228 1.87309 1.93957 2.05061 1.87053 1.87739 1.86363 1.84982 1.86590 2.12379 1.95240 1.88903 1.90819 1.92929 1.90748 1.87574 1.88264 1.84183 1.86339 1.90953 1.88313 2.07487 1.94975 1.89324 1.83674 1.94901 1.93711 1.89361 1.89131 1.88641 1.89864 1.89893 1.94591 1.94107 1.89991 1.87513 1.89932 1.94472 1.93685 1.90635 1.94960 1.92308 1.92559 1.89733 1.89365 1.87257 1.85351 1.93732 1.93643 1.92222 1.92309 1.89148 -1.36637 0.78931 2.81310 -3.02758 -0.91944 1.14260 3.13562 1.04643 -1.05781 1.00719 -0.99670 -3.11744 -0.98385 -2.98774 1.17471 3.09853 1.09463 -1.02610 -1.01907 -2.96805 1.11583 1.00455 -0.94444 3.13945 -3.09341 1.24079 -0.95851 -3.03564 -1.03925 1.09293 -1.04736 0.94903 3.08120 1.08590 3.08229 -1.06871 -0.96168 1.16800 -3.07699 1.07232 -3.08119 -1.04299 -3.04460 -0.91493 1.12327 1.00925 -1.01216 3.09808 -0.98836 -3.00978 1.10046 -3.11293 1.14884 -1.02410 -3.10005 1.05933 -1.05603 1.07671 -1.04709 3.12073 -0.98432 -3.10813 1.05969 -0.84541 1.23928 -2.92110 1.17432 -3.02418 -0.90138 -2.92313 -0.83845 1.28435 -3.13678 1.03559 -1.02891 1.08158 -1.02923 -3.09373 -1.04693 3.12544 1.06094 3.13974 -1.04443 1.04131 -1.01772 1.08129 -3.11614 1.01336 3.11237 -1.08507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004930 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.577712e-08 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 16 16 17 18 19 20 20 20 21 22 22 24 24 24 25 25 25 26 26 22 24 16 16 17 17 18 18 19 19 21 21 23 23 23 26 37 17 18 19 20 21 22 27 28 23 29 30 25 31 32 26 33 34 35 36 1.8844 1.8997 1.4243 1.4137 1.416 1.422 1.4349 1.4323 1.4172 1.4158 1.4154 1.4092 1.3983 1.3982 1.3975 1.4708 0.9901 1.5778 1.5721 1.5773 1.5226 1.5799 1.5448 1.1045 1.103 1.5756 1.1019 1.1021 1.5383 1.1054 1.1052 1.5346 1.1054 1.1058 1.1124 1.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 22 26 2 2 2 3 3 17 4 4 4 5 5 16 6 6 6 7 7 16 8 8 8 9 9 17 18 18 18 22 22 27 10 10 10 11 11 19 1 1 1 20 20 29 12 12 12 13 13 14 1 1 1 25 25 31 24 24 24 26 26 33 15 15 15 25 25 35 1 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 37 3 17 18 17 18 18 5 16 19 16 19 19 7 16 20 16 20 20 9 17 21 17 21 21 22 27 28 27 28 28 11 19 23 19 23 23 20 29 30 29 30 30 13 14 21 14 21 21 25 31 32 31 32 32 26 33 34 33 34 34 25 35 36 35 36 36 99.7275 109.657 107.3795 104.79 106.7324 107.6115 109.5179 120.1061 107.2434 107.2551 106.8681 107.0211 105.4948 122.1773 105.494 104.4275 110.1397 107.3201 111.131 117.4928 107.1675 107.5744 106.7853 105.9911 106.9122 121.6665 111.8652 108.2312 109.3309 110.5394 109.2945 107.4707 107.8637 105.5325 106.7704 109.4075 107.8998 118.8725 111.7112 108.4743 105.2429 111.6663 110.9903 108.4943 108.3615 108.0783 108.7899 108.7991 111.5006 111.2101 108.8611 107.4381 108.8204 111.4261 110.9716 109.2234 111.7018 110.186 110.328 108.7093 108.497 107.2927 106.1992 110.9997 110.951 110.137 110.1842 108.3714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 24 24 24 22 22 22 37 37 37 2 2 2 3 3 3 18 18 18 2 2 2 3 3 3 17 17 17 4 4 4 5 5 5 16 16 16 6 6 6 7 7 7 16 16 16 8 8 8 9 9 9 17 17 17 18 18 18 27 27 27 28 28 28 10 10 10 11 11 11 19 19 19 1 1 1 31 31 31 32 32 32 24 24 24 33 33 33 34 34 1 1 1 1 1 1 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 22 22 22 24 24 24 26 26 26 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 20 29 30 25 31 32 25 35 36 4 5 19 4 5 19 4 5 19 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 22 27 28 22 27 28 22 27 28 10 11 23 10 11 23 10 11 23 1 29 30 1 29 30 1 29 30 12 13 14 12 13 14 12 13 14 26 33 34 26 33 34 26 33 34 15 35 36 15 35 36 15 35 -78.3003 45.2048 161.1608 -173.5425 -52.7498 65.3925 179.6634 59.9595 -60.6026 57.7312 -57.0849 -178.5987 -56.3442 -171.1604 67.3258 177.5519 62.7358 -58.778 -58.3906 -170.0549 63.9307 57.553 -54.1113 179.8743 -177.2356 71.1001 -54.9144 -173.9658 -59.582 62.5799 -60.0433 54.3405 176.5024 62.1864 176.5702 -61.2679 -55.1024 66.917 -176.306 61.4352 -176.5453 -59.7683 -174.4441 -52.4247 64.3523 57.8488 -57.967 177.5343 -56.6046 -172.4204 63.0809 -178.3302 65.854 -58.6447 -177.6477 60.6716 -60.5269 61.6659 -60.0148 178.7867 -56.4231 -178.1038 60.6977 -48.3621 71.0874 -167.2854 67.3601 -173.1904 -51.5631 -167.4105 -47.961 73.6662 -179.7488 59.3106 -58.98 61.9407 -59.0 -177.2905 -60.0109 179.0485 60.758 179.8614 -59.8736 59.6287 -58.3427 61.9223 -178.5754 58.0312 178.2962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.16134159999973 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74102 1.22739 0.97720 1.00838 1.07297 0.85203 1.79289 1.80237 1.80180 0.21170 0.21028 0.21056 0.63072 0.75110 0.74190 0.40028 0.65375 0.64770 1.13098 0.86124 1.02948 0.90981 1.34946 1.17351 1.40854 0.44200 0.33149 0.47813 1.13097 0.86123 1.02825 0.91536 1.26788 1.41728 1.25030 0.38423 0.48208 0.37823 1.13099 0.86121 1.02993 0.91636 1.33325 1.17954 1.41894 0.42061 0.34015 0.47444 1.13098 0.86123 1.02916 0.91357 1.26467 1.40486 1.26262 0.38434 0.48096 0.37909 1.13096 0.86128 1.02647 0.91081 1.39424 1.40629 1.13866 0.46846 0.48839 0.31183 1.13094 0.86128 1.02487 0.91516 1.35811 1.17211 1.41466 0.43577 0.33294 0.48894 1.13098 0.86121 1.02995 0.91506 1.31505 1.20321 1.41296 0.41606 0.34198 0.48126 1.13099 0.86121 1.03114 0.91134 1.39861 1.41040 1.11904 0.45979 0.47101 0.30774 1.13099 0.86122 1.03116 0.91104 1.36565 1.19443 1.36744 0.44130 0.35540 0.44862 1.13099 0.86121 1.03055 0.91410 1.40448 1.37813 1.14965 0.45847 0.46217 0.30812 1.13099 0.86121 1.03398 0.89792 1.21254 1.39473 1.32398 0.35898 0.46125 0.42627 1.13099 0.86122 1.03342 0.89666 1.37180 1.39113 1.16964 0.45975 0.47015 0.32534 1.13099 0.86121 1.03267 0.90204 1.38506 1.19140 1.35850 0.45815 0.34004 0.44910 1.13230 0.85952 0.94402 0.90149 1.04470 1.20391 1.21545 0.26569 0.40732 0.45627 1.17447 0.81372 0.79182 0.38949 0.81088 0.81729 0.84027 0.06497 0.05010 0.05661 1.17446 0.81379 0.79416 0.37619 0.79413 0.80930 0.86848 0.05979 0.05361 0.04627 1.17451 0.81378 0.79083 0.37883 0.90984 0.76682 0.77531 0.05491 0.00878 0.04946 1.17446 0.81380 0.79584 0.36491 0.87816 0.81684 0.77732 0.06585 0.03573 0.05947 1.17419 0.81418 0.72628 0.60607 0.85899 0.93064 0.92054 0.08768 0.15642 0.16965 1.17444 0.81379 0.79822 0.37217 0.91384 0.81269 0.75516 0.08233 0.07653 0.04058 1.17421 0.81421 0.70893 0.80977 0.86267 0.91709 0.91288 0.15227 0.19873 0.20507 1.17458 0.81395 0.82790 0.19894 0.82953 0.82613 0.74098 0.08198 0.08136 0.08511 1.17423 0.81423 0.71632 0.76705 0.88606 0.88822 0.91772 0.12984 0.19419 0.20644 1.17423 0.81423 0.72520 0.60103 0.86536 0.91045 0.91236 0.06266 0.13871 0.14943 1.17435 0.81424 0.74686 0.58816 0.78399 0.94031 0.88981 0.05859 0.17704 0.15039 0.51199 0.22437 0.51040 0.22195 0.51147 0.21335 0.51128 0.19801 0.51478 0.22613 0.51699 0.23558 0.51259 0.25052 0.51271 0.25195 0.52384 0.28872 0.52391 0.28916 0.49953 0.15373 2.1820 1.6415 -1.5589 3.1442 -152.7637 -157.1253 -163.4335 14.9051 -16.8361 0.3774 5.0105 0.6489 -5.6593 14.9051 -16.8361 0.3774 -141.7518 47.8931 -13.4884 -35.0783 137.9754 -139.3876 -74.0613 10.2627 -6.9196 -2.3527 -13385.4640 -1268.1927 -1100.3686 1168.1058 -1107.2986 222.1353 25.0552 -69.5281 18.5171 -2250.1414 -2596.2010 -397.9418 -51.4449 -31.3003 24.9613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.16134159999973 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691291 0.000000 6.648421 2.286983 0.000000 7.254859 2.704272 2.740093 0.000000 5.291295 2.696104 3.626372 2.284932 0.000000 4.673683 2.697964 2.736648 4.770932 4.330672 0.000000 4.697139 3.633994 2.759410 4.424932 3.854296 2.282205 0.000000 5.427353 4.370752 3.832328 3.624946 2.746426 4.576875 2.739840 0.000000 7.128123 4.744361 4.427203 2.734418 2.658047 6.016192 4.640812 2.279819 0.000000 8.069740 6.050291 4.676360 4.347998 4.750661 6.391539 4.459604 2.709161 2.698467 0.000000 7.301680 4.695550 2.819297 3.817300 4.451913 4.541211 2.858262 2.780888 3.636314 2.283170 0.000000 9.941459 6.450322 4.642754 4.521488 6.003555 7.065755 5.680465 4.809638 4.237349 2.670464 2.869039 0.000000 9.433522 5.653623 4.580454 3.124031 4.687565 7.043006 5.873712 4.337186 2.781996 2.935688 3.648453 2.267550 0.000000 8.963578 4.522014 2.888940 2.781831 4.705947 5.591236 4.848690 4.484971 3.888974 3.630011 2.765063 2.263005 2.273168 0.000000 5.196853 8.849741 10.637977 10.768744 8.816077 8.572916 9.483258 10.075338 11.157259 12.780355 12.035846 14.454358 13.487009 13.053964 0.000000 5.489255 1.424333 1.413729 2.412471 2.413546 2.377956 2.421553 3.165712 3.891970 4.772632 3.332505 5.380161 4.859268 3.737150 9.394459 0.000000 5.972388 2.380263 2.416188 1.415994 1.422010 3.871416 3.210578 2.417886 2.392263 3.884427 3.222024 4.761472 3.729271 3.356151 9.864219 1.577826 0.000000 4.230258 2.406188 2.440372 3.888137 3.122111 1.434891 1.432307 3.190378 4.696441 5.245093 3.717659 6.289358 6.059836 4.984367 8.538569 1.572147 2.729415 0.000000 6.416750 3.884707 3.210631 2.406043 2.389220 4.751409 3.291280 1.417191 1.415848 2.386831 2.441619 3.875459 3.053492 3.269049 10.748051 2.761894 1.577294 3.468522 0.000000 2.844453 3.045531 3.840192 4.575875 3.014827 2.425199 2.437643 3.419335 4.974913 5.944498 4.860675 7.401700 6.890598 6.188999 7.186795 2.645738 3.312278 1.522575 4.019848 0.000000 7.580310 4.770141 3.313422 3.147195 3.889652 5.292180 3.661141 2.407832 2.408757 1.415384 1.409209 2.420154 2.460135 2.455416 12.134786 3.522472 2.756865 4.232224 1.579886 5.134772 0.000000 1.884372 4.395714 4.975021 6.079769 4.512945 2.894554 2.973694 4.408862 6.274736 6.894230 5.745120 8.484081 8.221294 7.441069 6.649540 3.994158 4.784499 2.540971 5.279046 1.544788 6.236437 0.000000 8.924344 5.208173 3.663925 3.136356 4.668289 6.145577 4.903114 3.879140 3.102109 2.402679 2.415238 1.398298 1.398151 1.397544 13.241249 4.208953 3.437909 5.275325 2.717103 6.311915 1.575631 7.526511 0.000000 1.899696 5.592332 7.052171 7.583784 5.717642 4.912304 5.703108 6.620855 8.008938 9.289366 8.334775 10.880698 10.186992 9.559872 3.794007 5.861313 6.506970 4.814203 7.333184 3.490909 8.584132 2.892989 9.746257 0.000000 2.804408 6.987746 8.544053 8.864879 6.872492 6.450387 7.147666 7.821640 9.120380 10.524905 9.740890 12.250326 11.447539 10.972522 2.403711 7.307631 7.814178 6.308044 8.587698 4.916769 9.909226 4.279596 11.096863 1.538316 0.000000 4.217708 7.461191 9.242298 9.504806 7.648726 7.153716 8.196928 8.960549 10.076022 11.646298 10.762801 13.191845 12.286766 11.724474 1.470838 8.034814 8.609609 7.188605 9.569666 5.905505 10.915048 5.431265 11.981976 2.543100 1.534620 0.000000 3.054427 2.677902 4.117048 4.554929 2.952821 2.717898 3.371789 4.167991 5.332929 6.669090 5.602722 7.958492 7.217703 6.509141 6.589064 2.826537 3.496820 2.142505 4.527061 1.104479 5.755037 2.191684 6.767204 3.078112 4.487744 5.256754 0.000000 2.987578 3.514125 4.189676 4.392442 2.520922 3.371796 2.692073 2.691251 4.234120 5.366303 4.702015 7.113735 6.452491 6.113593 7.451298 2.932866 3.045776 2.155585 3.464637 1.102958 4.736314 2.174595 6.010289 3.940289 5.186805 6.288750 1.779842 0.000000 2.465984 4.496616 5.105337 6.538917 5.195473 2.596196 3.377532 5.271341 7.088543 7.630632 6.218874 8.977685 8.820551 7.789428 6.582690 4.282307 5.348153 2.823386 6.005117 2.203988 6.855517 1.101931 8.044027 2.892435 4.331429 5.288568 2.555635 3.102832 0.000000 2.420198 5.017976 5.134800 6.396475 4.939560 3.261104 2.673871 4.174825 6.274028 6.491101 5.389001 8.203015 8.171548 7.427464 7.474515 4.326466 5.035715 2.812068 5.219823 2.195579 5.992434 1.102057 7.383633 3.824962 5.082611 6.342176 3.109907 2.530286 1.788635 0.000000 2.467629 5.652204 7.006388 7.893000 6.239106 4.602789 5.710443 7.058126 8.551268 9.645844 8.452165 11.072243 10.541227 9.683452 4.154719 5.958959 6.842468 4.824925 7.731012 3.736065 8.860129 2.947812 9.984050 1.105353 2.197846 2.830105 3.363876 4.427060 2.530078 3.862142 0.000000 2.486939 4.818067 6.514530 6.790342 4.956601 4.646498 5.541642 6.265342 7.400320 8.913057 7.992523 10.385245 9.526100 8.940170 4.136235 5.260461 5.827901 4.462361 6.801354 3.166857 8.123925 3.091021 9.178546 1.105175 2.191982 2.807794 2.457515 3.595643 3.174632 4.136421 1.802123 0.000000 2.970654 7.770627 9.148636 9.663914 7.667786 6.901340 7.502928 8.312502 9.791973 10.993221 10.186165 12.798823 12.138184 11.625987 2.612795 7.969895 8.534616 6.819274 9.197906 5.460226 10.447982 4.541568 11.710926 2.182161 1.105385 2.159907 5.205780 5.740631 4.535823 5.177507 2.536597 3.105311 0.000000 2.969853 7.194732 8.777734 8.793054 6.672095 6.927250 7.365394 7.643652 8.804899 10.348405 9.800460 12.205167 11.269041 11.015232 2.607087 7.463692 7.747773 6.563806 8.429221 5.083852 9.826522 4.623637 11.030533 2.184312 1.105838 2.157482 4.675384 5.122108 4.913913 5.367781 3.110816 2.543225 1.780861 0.000000 4.550289 7.542702 9.257855 9.795758 8.087859 6.994858 8.263644 9.347591 10.563698 11.995703 10.916725 13.410691 12.634532 11.878044 2.138538 8.154398 8.913670 7.249507 9.933003 6.104895 11.193159 5.516685 12.232677 2.795950 2.183521 1.112360 5.469796 6.656860 5.152185 6.426602 2.628318 3.163565 2.513998 3.086363 0.000000 4.546895 6.934542 8.881156 8.921008 7.133301 7.015467 8.132312 8.745669 9.639000 11.395063 10.547786 12.832566 11.785808 11.267575 2.138043 7.648434 8.148215 7.001381 9.211391 5.761467 10.602647 5.581068 11.569083 2.794769 2.184235 1.112505 4.955890 6.119918 5.487851 6.578768 3.189543 2.602221 3.088531 2.513665 1.804183 0.000000 6.085658 9.326810 11.206122 11.309094 9.437728 9.156990 10.219892 10.857944 11.852333 13.551429 12.756524 15.131604 14.114954 13.638153 0.990144 9.984990 10.485566 9.202935 11.454911 7.905745 12.848823 7.434475 13.892631 4.547881 3.281983 2.030650 7.224921 8.220574 7.290762 8.305880 4.797204 4.776525 3.527853 3.525249 2.414447 2.417712 0.000000 0.4085471 0.0729732 0.0728008 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= 269 269 269 269 269 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 16653 NPrTT= 86483 LenC2= 12362 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.08D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 266 266 266 266 266 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2194.57641415439 -2193.94084332149 0.635570832897 -2194.85590665606 -0.915063334576 -2195.02010800159 -0.164201345526 -2195.04526839143 -0.025160389843 -2195.05002663100 -0.004758239571 -2195.05023978437 -0.000213153369 -2195.05026176248 -0.000021978103 -2195.05027471248 -0.000012950000 -2195.05027504261 -0.000000330131 -2195.05027564714 -0.000000604531 -2195.05027578410 -0.000000136959 -2195.05027579618 -0.000000012080 -2195.05027579639 -0.000000000207 -2195.05027579645 -0.000000000067 -2195.05027580 15 2.189412525971e+03 -1.154565236540e+04 3.988594395444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58461204e-01 6.45828502e-01 -6.13334781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 9 9 9 9 9 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000296849 -0.021858911 0.024746523 0.026039396 0.038571164 0.001477687 -0.034917071 0.001756683 -0.032965655 -0.017990049 0.037434790 0.005723877 0.034357434 -0.000723679 0.032553891 0.015328344 0.011577172 -0.051089936 -0.029038682 -0.048408922 -0.004955074 0.024194999 -0.036051898 0.003901291 -0.015833973 0.013258067 0.039719683 -0.019781581 -0.032723437 0.024665553 0.012030866 -0.013687588 -0.042915423 -0.030134814 -0.020440896 -0.026145449 -0.016184574 0.010401185 0.043548468 0.006640157 0.032410104 -0.029132515 0.018904215 -0.008472224 0.022885232 0.006955226 -0.014463100 0.000915923 0.000030349 -0.004656266 -0.010495761 0.040301524 0.008908172 0.041534910 -0.002508333 0.005133567 -0.005163175 0.002292566 0.004955293 0.006981337 -0.001252972 0.003068420 0.000659973 -0.020309215 -0.005355120 -0.016511684 -0.002914318 0.005150388 0.003646372 0.013975704 0.016378849 -0.007954394 0.004217705 0.000772529 0.002500616 -0.012462615 -0.002892113 -0.005903146 0.001240996 0.005880063 0.000964946 -0.000891959 0.001302218 0.004199998 0.003356330 0.000410869 -0.005277551 -0.000602770 -0.005543580 0.000921698 0.000598486 -0.001468742 -0.007375047 -0.003520936 0.007166657 -0.000869427 0.002891977 -0.004789075 -0.001576990 -0.001697272 0.002471070 0.005001648 -0.004797557 -0.003804122 -0.013514001 -0.012167437 0.007931194 -0.002965543 0.013946702 0.010401221 -0.001738856 0.051089936 0.018409936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2195.11189202257 -2195.11190400031 -0.000011977736 -2195.11190386927 0.000000131032 -2195.11190410832 -0.000000239046 -2195.11190411190 -0.000000003582 -2195.11190411346 -0.000000001561 -2195.11190411358 -0.000000000116 -2195.11190411352 0.000000000059 -2195.11190411 8 2.186544169370e+03 -1.130820038499e+04 3.872193239301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825454. IVT= 274404 IEndB= 274404 NGot= 939524096 MDV= 49019583 LenX= 49019583 LenY= 48935042 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V V V V V V V V V V V V V V V V V -88.090220 -24.358840 -24.357670 -24.356941 -24.356883 -24.356297 -24.355802 -24.355477 -24.354876 -24.353705 -24.343213 -24.342076 -24.320587 -24.317094 -18.766881 -10.214764 -10.171891 -10.170328 -10.167839 -10.152194 -10.125448 -9.957100 -9.955240 -9.951735 -9.940952 -9.910024 -7.690915 -5.714498 -5.709778 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0.114565 0.115714 0.123955 0.127061 0.130310 0.134009 0.146338 0.155441 0.163440 0.172298 0.181733 0.183372 0.195499 0.206178 0.212110 0.220350 0.226731 0.229392 0.233263 0.243267 0.250842 0.268874 0.271222 0.281800 0.287054 0.293931 0.298438 0.303329 0.308634 0.310757 0.317805 0.333454 0.335609 0.342614 0.361036 0.375581 0.384350 0.398633 0.408766 0.415261 0.428099 0.431859 0.440629 0.449055 0.476797 0.494245 0.502257 0.532532 0.546798 0.579363 0.624942 0.628734 0.646013 0.652269 0.661777 0.676679 0.694278 0.700723 0.714506 0.729913 0.738124 0.755878 0.762936 0.772289 0.782607 0.785061 0.812715 0.818696 0.822506 0.829105 0.840342 0.857155 0.865927 0.871293 0.886214 0.893609 0.904888 0.912911 0.922527 0.931641 0.949995 0.956157 0.975273 0.977290 0.986582 0.989177 0.996122 1.003388 1.008856 1.018129 1.027636 1.030472 1.037022 1.045755 1.056529 1.069871 1.076640 1.088436 1.092181 1.099677 1.111145 1.113095 1.123347 1.130677 1.136660 1.165788 1.178625 1.199781 1.215446 1.225770 1.255557 1.264568 1.278744 1.318477 1.333208 1.352582 1.638993 1.744571 1.770292 1.827075 1.862653 1.909207 1.954189 1.971423 1.995823 2.012784 2.060867 2.070888 2.090671 2.110720 5.137235 5.147708 5.266515 7.411870 22.112481 22.237821 22.323375 22.386592 22.410205 22.441316 22.463718 22.532189 22.572389 22.613975 22.635193 41.472034 52.852125 52.863954 52.882637 52.913711 52.932190 52.946716 52.954195 52.962945 52.972459 52.981008 52.983582 52.999794 53.004088 191.654885 121.096270 37.166318 37.166216 37.166190 37.166246 37.166426 37.166288 37.166338 37.166273 37.166530 37.166291 37.166619 37.166687 37.166955 29.119166 15.964946 15.961113 15.960832 15.960919 15.960495 15.961598 15.960543 15.955112 15.957303 15.958031 15.957180 18.393159 17.453009 17.460475 17.474032 3.211469 3.248628 3.381830 3.491710 3.545711 3.778931 3.544706 3.840346 3.846037 3.893594 3.930911 3.881527 3.891663 2.546838 2.321619 2.078954 1.986763 1.897205 1.968945 2.169952 2.172431 2.169244 2.363307 1.885762 2.526033 2.587624 2.605348 2.504862 2.595006 2.386601 2.371595 2.357555 2.752355 1.730468 2.678779 2.734257 2.600405 2.690239 1.929974 1.600261 2.924067 2.912744 2.116554 1.226642 2.434758 3.119974 2.761672 3.130710 3.149202 3.252839 3.175963 3.266250 3.239589 3.228625 3.187868 3.169897 3.000450 3.180119 3.343046 3.265930 2.634365 2.401588 3.206681 2.752777 2.500746 2.667892 3.082431 2.885184 2.772707 2.799853 2.027791 1.773705 2.438636 1.795230 1.145341 1.977872 1.853076 2.172058 1.880244 3.227879 3.226552 3.289673 3.284612 2.926729 3.240132 2.291895 4.018071 2.848677 4.197022 3.421035 2.944187 1.815109 3.965590 2.677984 2.997838 2.549689 1.693339 2.761184 1.217971 2.659305 2.633918 2.476183 1.706781 2.402882 1.436008 2.277776 1.516047 1.826516 1.886885 1.758138 1.802352 1.478237 1.337271 1.715003 1.932404 1.627199 1.727102 1.765523 2.147303 1.703178 1.466545 1.814162 1.822535 1.065014 1.685000 1.821223 1.645847 1.893493 1.786125 1.759320 1.572619 1.830136 2.018973 1.731718 1.794242 2.035442 2.126490 2.178393 2.093774 2.311169 2.201851 2.071275 2.316124 2.394429 2.202621 2.100296 2.296856 2.199558 2.099226 2.571501 2.741805 2.702037 2.608213 2.761356 2.940622 3.023782 2.884610 3.035391 2.797353 3.177879 3.148449 2.941969 2.904753 3.127210 3.177311 3.204358 3.157872 2.835771 3.222842 3.362232 3.166098 3.213890 3.265695 3.191816 3.234865 3.282076 3.139895 3.172025 3.239219 3.182804 3.158929 3.257935 3.181946 3.155081 3.163563 3.139999 3.016306 3.323772 3.361728 3.427187 3.383984 2.673884 3.246254 3.266097 3.375940 3.399462 3.461926 3.216365 3.349237 3.060434 2.879831 3.427003 3.483006 3.070491 3.567641 3.503827 2.781127 3.652998 3.761708 3.340230 3.398678 3.492647 3.106520 2.938780 3.455565 3.159036 4.597078 6.240421 6.282156 6.345885 6.407243 6.454587 6.520535 6.374632 6.510044 6.444199 6.594658 6.592810 6.590089 6.508507 13.866184 13.864051 13.873001 29.732876 57.417904 57.406937 57.398358 57.388395 57.377347 57.384360 57.407550 57.404009 57.396363 57.380953 57.378643 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74106 1.22733 0.97805 1.00812 1.07626 0.86837 1.79337 1.79906 1.80224 0.21191 0.21120 0.21082 0.63210 0.70271 0.74237 0.46861 0.62833 0.70128 1.13104 0.86120 1.03191 0.92013 1.33741 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0.21654 0.50775 0.20329 0.51019 0.23937 0.51204 0.24565 0.50909 0.25356 0.50920 0.25608 0.51503 0.29798 0.51504 0.29881 0.48953 0.16459 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F F F F F F F F F F F O C C C C C C C C C C C H H H H H H H H H H H 0.196811 -0.137726 -0.127958 -0.125761 -0.133607 -0.166532 -0.162259 -0.130841 -0.118548 -0.125059 -0.115530 -0.121442 -0.123613 -0.124232 -0.449487 0.221127 0.251311 0.308792 0.252332 -0.426340 0.207554 -0.713434 0.372798 -0.648262 -0.339587 -0.307118 0.266975 0.271101 0.275733 0.288956 0.250443 0.242309 0.237356 0.234718 0.186989 0.186155 0.345875 0.00000 1.03617065e+00 8.06000393e-01 -3.62386610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6337 2.0486 -0.9211 3.4615 -149.7813 -158.5318 -165.0686 18.2560 -13.5637 1.7440 8.0126 -0.7379 -7.2747 18.2560 -13.5637 1.7440 -84.2687 47.6916 -4.9146 -29.3370 173.1220 -104.5999 -68.4621 11.4005 -1.8559 9.1083 -13695.9492 -1324.5310 -1279.9198 1487.2925 -752.6336 229.0793 13.8629 -22.7049 0.2026 -2405.6408 -2762.1362 -434.8702 56.3024 17.0423 42.4416 0 -2195.1119041 3.611E-9 1.275E-5 5.9571876,-0.5486384,-5.4085492,13.5728952,-10.0842989,1.2966295 C01 [X(C11H11F13O1S1)] 1.0361707 0.8060004 -0.3623866 @ -0.000009574 -0.000007258 0.000008484 -0.000007452 -0.000016004 -0.000009712 0.000004060 -0.000017726 -0.000000809 -0.000011351 0.000014519 -0.000008683 0.000019799 0.000002440 0.000012481 0.000006534 -0.000005246 -0.000003843 -0.000000999 -0.000001355 0.000015677 0.000017081 -0.000020257 -0.000009908 -0.000012804 0.000018476 -0.000012378 0.000001243 0.000010669 0.000021917 0.000000489 0.000008257 0.000004775 0.000016104 -0.000008497 0.000004516 0.000005142 0.000005195 0.000012910 0.000001362 -0.000021034 0.000023337 0.000005071 0.000011711 -0.000002311 0.000014833 0.000001070 -0.000000413 0.000026561 -0.000006592 -0.000032044 -0.000051632 0.000010536 0.000001043 -0.000027957 0.000006620 -0.000002557 0.000013418 0.000008525 0.000001045 -0.000001727 0.000000699 0.000012491 0.000002852 0.000002773 0.000004252 -0.000015714 0.000005304 -0.000059444 0.000006314 0.000021687 0.000002799 -0.000000245 0.000013682 -0.000017614 -0.000007323 0.000005468 -0.000002371 0.000000312 -0.000005026 0.000003396 0.000000517 -0.000003620 0.000008559 0.000003076 -0.000012208 0.000006235 0.000000076 -0.000004974 0.000011733 0.000000692 -0.000010726 0.000002750 0.000005847 -0.000003243 -0.000003294 0.000000154 0.000001708 0.000009419 0.000000222 0.000002436 0.000008474 -0.000001579 -0.000005021 -0.000005103 0.000001808 -0.000000027 -0.000001791 -0.000005212 -0.000002961 -0.000004020 427.16134159999973 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000169827 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H11F13OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.16134159999973 0 1 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26267.inp" -scrdir="/scratch/" chk=000169827-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 000169827 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 32 19 19 19 19 19 19 19 19 19 19 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000478 0.000080 0.074091 0.028073 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.828774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3054.3511488246 290 680 290 109 109 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.16134159999973 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.691292 0.000000 6.648421 2.286982 0.000000 7.254859 2.704271 2.740092 0.000000 5.291295 2.696104 3.626372 2.284932 0.000000 4.673683 2.697964 2.736648 4.770931 4.330672 0.000000 4.697140 3.633994 2.759410 4.424932 3.854296 2.282205 0.000000 5.427353 4.370752 3.832328 3.624946 2.746426 4.576875 2.739840 0.000000 7.128122 4.744360 4.427203 2.734418 2.658047 6.016191 4.640812 2.279819 0.000000 8.069740 6.050291 4.676360 4.347998 4.750661 6.391539 4.459603 2.709161 2.698467 0.000000 7.301680 4.695550 2.819298 3.817300 4.451913 4.541212 2.858262 2.780887 3.636313 2.283169 0.000000 9.941459 6.450322 4.642754 4.521489 6.003555 7.065756 5.680465 4.809638 4.237349 2.670463 2.869039 0.000000 9.433522 5.653623 4.580455 3.124032 4.687566 7.043006 5.873712 4.337186 2.781997 2.935688 3.648453 2.267549 0.000000 8.963578 4.522014 2.888940 2.781832 4.705947 5.591236 4.848689 4.484972 3.888974 3.630011 2.765064 2.263006 2.273169 0.000000 5.196853 8.849742 10.637977 10.768744 8.816077 8.572916 9.483259 10.075338 11.157259 12.780355 12.035846 14.454359 13.487010 13.053964 0.000000 5.489255 1.424333 1.413730 2.412470 2.413546 2.377956 2.421552 3.165711 3.891969 4.772631 3.332505 5.380161 4.859268 3.737150 9.394460 0.000000 5.972388 2.380264 2.416189 1.415994 1.422010 3.871416 3.210578 2.417885 2.392262 3.884426 3.222024 4.761471 3.729271 3.356151 9.864220 1.577826 0.000000 4.230257 2.406189 2.440373 3.888136 3.122110 1.434890 1.432307 3.190377 4.696441 5.245092 3.717659 6.289358 6.059837 4.984367 8.538569 1.572147 2.729415 0.000000 6.416750 3.884706 3.210631 2.406042 2.389219 4.751409 3.291280 1.417191 1.415847 2.386832 2.441619 3.875460 3.053492 3.269049 10.748050 2.761893 1.577292 3.468522 0.000000 2.844454 3.045531 3.840192 4.575874 3.014826 2.425199 2.437643 3.419335 4.974912 5.944498 4.860675 7.401700 6.890598 6.188999 7.186796 2.645738 3.312278 1.522575 4.019847 0.000000 7.580309 4.770140 3.313422 3.147195 3.889652 5.292179 3.661141 2.407831 2.408757 1.415383 1.409209 2.420154 2.460136 2.455416 12.134786 3.522472 2.756864 4.232224 1.579886 5.134771 0.000000 1.884371 4.395715 4.975022 6.079768 4.512945 2.894554 2.973695 4.408862 6.274735 6.894230 5.745121 8.484082 8.221294 7.441069 6.649540 3.994159 4.784499 2.540971 5.279045 1.544789 6.236437 0.000000 8.924343 5.208172 3.663925 3.136356 4.668289 6.145576 4.903114 3.879139 3.102109 2.402679 2.415237 1.398299 1.398151 1.397544 13.241249 4.208953 3.437908 5.275325 2.717103 6.311914 1.575631 7.526511 0.000000 1.899696 5.592333 7.052171 7.583784 5.717642 4.912304 5.703109 6.620855 8.008938 9.289366 8.334775 10.880699 10.186993 9.559873 3.794007 5.861314 6.506971 4.814203 7.333183 3.490909 8.584132 2.892989 9.746257 0.000000 2.804407 6.987746 8.544053 8.864878 6.872491 6.450386 7.147667 7.821639 9.120379 10.524905 9.740890 12.250326 11.447539 10.972522 2.403712 7.307631 7.814179 6.308044 8.587697 4.916769 9.909226 4.279596 11.096862 1.538316 0.000000 4.217708 7.461192 9.242298 9.504806 7.648726 7.153716 8.196928 8.960549 10.076022 11.646299 10.762801 13.191845 12.286767 11.724475 1.470838 8.034815 8.609609 7.188606 9.569666 5.905506 10.915048 5.431265 11.981976 2.543101 1.534620 0.000000 3.054426 2.677903 4.117048 4.554929 2.952821 2.717898 3.371789 4.167992 5.332930 6.669090 5.602723 7.958493 7.217704 6.509141 6.589064 2.826537 3.496821 2.142506 4.527061 1.104480 5.755037 2.191684 6.767205 3.078112 4.487744 5.256754 0.000000 2.987579 3.514126 4.189676 4.392441 2.520921 3.371796 2.692074 2.691251 4.234119 5.366302 4.702015 7.113735 6.452491 6.113593 7.451298 2.932866 3.045776 2.155586 3.464637 1.102958 4.736313 2.174595 6.010288 3.940289 5.186805 6.288751 1.779843 0.000000 2.465983 4.496616 5.105337 6.538917 5.195473 2.596196 3.377533 5.271341 7.088542 7.630632 6.218875 8.977686 8.820552 7.789428 6.582690 4.282308 5.348153 2.823386 6.005117 2.203988 6.855517 1.101931 8.044027 2.892434 4.331428 5.288568 2.555634 3.102833 0.000000 2.420197 5.017977 5.134801 6.396475 4.939559 3.261104 2.673871 4.174825 6.274028 6.491100 5.389001 8.203016 8.171549 7.427464 7.474516 4.326467 5.035716 2.812069 5.219823 2.195579 5.992433 1.102057 7.383633 3.824963 5.082611 6.342177 3.109907 2.530286 1.788636 0.000000 2.467628 5.652204 7.006388 7.892999 6.239105 4.602788 5.710444 7.058125 8.551267 9.645843 8.452165 11.072243 10.541227 9.683452 4.154720 5.958959 6.842468 4.824925 7.731012 3.736065 8.860129 2.947812 9.984050 1.105352 2.197845 2.830105 3.363875 4.427060 2.530078 3.862142 0.000000 2.486939 4.818068 6.514530 6.790341 4.956600 4.646498 5.541642 6.265341 7.400319 8.913057 7.992523 10.385245 9.526100 8.940170 4.136235 5.260461 5.827901 4.462361 6.801353 3.166858 8.123925 3.091021 9.178545 1.105175 2.191981 2.807794 2.457515 3.595643 3.174632 4.136421 1.802124 0.000000 2.970654 7.770628 9.148637 9.663914 7.667786 6.901340 7.502929 8.312502 9.791972 10.993221 10.186165 12.798823 12.138185 11.625988 2.612795 7.969896 8.534617 6.819274 9.197905 5.460226 10.447982 4.541569 11.710926 2.182161 1.105386 2.159907 5.205780 5.740632 4.535823 5.177508 2.536598 3.105311 0.000000 2.969853 7.194733 8.777734 8.793054 6.672095 6.927250 7.365395 7.643652 8.804899 10.348405 9.800461 12.205167 11.269042 11.015232 2.607087 7.463693 7.747773 6.563807 8.429221 5.083852 9.826522 4.623638 11.030533 2.184313 1.105839 2.157482 4.675384 5.122108 4.913914 5.367781 3.110816 2.543226 1.780860 0.000000 4.550289 7.542702 9.257855 9.795757 8.087858 6.994857 8.263644 9.347591 10.563698 11.995703 10.916725 13.410691 12.634532 11.878044 2.138538 8.154398 8.913670 7.249507 9.933002 6.104895 11.193159 5.516685 12.232677 2.795950 2.183520 1.112360 5.469796 6.656860 5.152184 6.426602 2.628318 3.163565 2.513998 3.086363 0.000000 4.546895 6.934542 8.881156 8.921007 7.133301 7.015466 8.132312 8.745668 9.639000 11.395062 10.547786 12.832566 11.785808 11.267575 2.138043 7.648434 8.148216 7.001381 9.211390 5.761467 10.602646 5.581068 11.569083 2.794769 2.184235 1.112506 4.955890 6.119919 5.487850 6.578768 3.189543 2.602221 3.088531 2.513665 1.804183 0.000000 6.085658 9.326810 11.206121 11.309093 9.437727 9.156990 10.219892 10.857944 11.852333 13.551429 12.756524 15.131604 14.114954 13.638153 0.990143 9.984990 10.485566 9.202935 11.454910 7.905745 12.848823 7.434475 13.892631 4.547880 3.281983 2.030650 7.224920 8.220574 7.290761 8.305880 4.797204 4.776525 3.527853 3.525249 2.414447 2.417712 0.000000 C11H11F13OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427.16134159999973 AuxInfo=1/0/N:25,20,26,24,22,18,16,17,19,21,23,6,7,2,3,4,5,8,9,10,11,12,13,14,15,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:37SFFFFFFFFFFFFFOCCCCCCCCCCCHHHHHHHHHHH/rB:;;;;;;;;;;;;;;s2s3;s4s5s16;s6s7s16;s8s9s17;s18;s10s11s19;s1s20;s12s13s14s21;s1;s24;s15s25;s20;s20;s22;s22;s24;s24;s25;s25;s26;s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4085472 0.0729732 0.0728008 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= 16653 NPrTT= 86483 LenC2= 12362 LenP2D= 37738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.08D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 266 266 266 266 266 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2194.58210439174 -2192.44799394189 2.134110449849 -2193.98069656955 -1.532702627657 -2195.04240700487 -1.061710435323 -2195.09623061801 -0.053823613142 -2195.10873818507 -0.012507567061 -2195.11160393999 -0.002865754912 -2195.11197007816 -0.000366138172 -2195.11202153592 -0.000051457762 -2195.11203055612 -0.000009020203 -2195.11188278970 0.000147766418 -2195.11188335160 -0.000000561899 -2195.11188364892 -0.000000297317 -2195.11188383582 -0.000000186896 -2195.11188384948 -0.000000013663 -2195.11188384977 -0.000000000294 -2195.11188384984 -0.000000000065 -2195.11188384987 -0.000000000031 -2195.11188385 18 2.186544490510e+03 -1.130820124310e+04 3.872193719912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825926. IVT= 274876 IEndB= 274876 NGot= 939524096 MDV= 49019111 LenX= 49019111 LenY= 48934570 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= 42195 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902562469. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.62D+02 3.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 5.14D+01 8.16D-01. 111 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.32D-01 5.92D-02. 111 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 5.18D-04 2.32D-03. 93 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.56D-07 3.43D-05. 11 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.97D-11 5.63D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.34D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.710 -8.618 132.513 10.293 0.961 124.886 256.554 -15.585 235.953 17.815 7.182 224.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3692.300S Thu Sep 7 11:08:15 2017 -88.09019 -24.35883 -24.35767 -24.35695 -24.35688 -24.35630 -24.35579 -24.35547 -24.35488 -24.35370 -24.34320 -24.34208 -24.32060 -24.31709 -18.76688 -10.21477 -10.17189 -10.17033 -10.16784 -10.15219 -10.12545 -9.95710 -9.95525 -9.95173 -9.94093 -9.91002 -7.69089 -5.71447 -5.70975 -5.69942 -1.25297 -1.23455 -1.22030 -1.20857 -1.19904 -1.17384 -1.17268 -1.16930 -1.16721 -1.16328 -1.16097 -1.15008 -1.12284 -0.93244 -0.81967 -0.79463 -0.77169 -0.74788 -0.72882 -0.70075 -0.67756 -0.65378 -0.62719 -0.61563 -0.59080 -0.58837 -0.58677 -0.57577 -0.57129 -0.56681 -0.56241 -0.55234 -0.54703 -0.53889 -0.53646 -0.53174 -0.52799 -0.51374 -0.48432 -0.46461 -0.45631 -0.45201 -0.44941 -0.44432 -0.44314 -0.44045 -0.43820 -0.43377 -0.42709 -0.42003 -0.41798 -0.41652 -0.41411 -0.41006 -0.40871 -0.40519 -0.40480 -0.40228 -0.39860 -0.39805 -0.39397 -0.39294 -0.39097 -0.38784 -0.38591 -0.37980 -0.37890 -0.36962 -0.36553 -0.36135 -0.35621 -0.34754 -0.34200 -0.32233 -0.31231 -0.28813 -0.28288 -0.22655 -0.20408 -0.10202 -0.10078 -0.06915 -0.06301 -0.03090 -0.02757 -0.01003 -0.00267 0.00637 0.01685 0.02357 0.02963 0.03282 0.04109 0.05971 0.06703 0.07732 0.08014 0.08576 0.09339 0.10631 0.11456 0.11572 0.12396 0.12706 0.13031 0.13401 0.14635 0.15544 0.16344 0.17231 0.18175 0.18338 0.19551 0.20616 0.21211 0.22036 0.22673 0.22938 0.23325 0.24329 0.25086 0.26890 0.27126 0.28183 0.28707 0.29394 0.29846 0.30335 0.30868 0.31077 0.31782 0.33347 0.33561 0.34263 0.36103 0.37563 0.38439 0.39863 0.40876 0.41527 0.42812 0.43185 0.44064 0.44907 0.47681 0.49427 0.50227 0.53252 0.54679 0.57938 0.62496 0.62875 0.64602 0.65227 0.66179 0.67671 0.69427 0.70073 0.71451 0.72991 0.73813 0.75589 0.76295 0.77230 0.78261 0.78506 0.81272 0.81869 0.82250 0.82911 0.84033 0.85715 0.86590 0.87128 0.88623 0.89361 0.90490 0.91293 0.92254 0.93164 0.95001 0.95614 0.97528 0.97731 0.98659 0.98917 0.99612 1.00338 1.00886 1.01816 1.02768 1.03048 1.03701 1.04575 1.05652 1.06987 1.07663 1.08845 1.09218 1.09969 1.11114 1.11309 1.12337 1.13070 1.13667 1.16579 1.17865 1.19982 1.21544 1.22576 1.25551 1.26455 1.27874 1.31849 1.33319 1.35257 1.63899 1.74458 1.77030 1.82708 1.86266 1.90921 1.95417 1.97145 1.99583 2.01279 2.06087 2.07087 2.09067 2.11072 5.13726 5.14773 5.26656 7.41190 22.11248 22.23782 22.32337 22.38659 22.41020 22.44132 22.46372 22.53219 22.57240 22.61397 22.63520 41.47204 52.85212 52.86396 52.88263 52.91371 52.93219 52.94672 52.95420 52.96295 52.97246 52.98101 52.98358 52.99979 53.00408 191.65491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F F F F F F F F F F F O C C C C C C C C C C C H H H H H H H H H H H 0.196843 -0.137722 -0.127985 -0.125729 -0.133601 -0.166529 -0.162290 -0.130856 -0.118550 -0.125098 -0.115560 -0.121445 -0.123574 -0.124209 -0.449535 0.221181 0.251158 0.308638 0.252320 -0.426247 0.207933 -0.713436 0.372589 -0.648222 -0.339470 -0.307141 0.266990 0.271108 0.275722 0.288945 0.250421 0.242266 0.237331 0.234697 0.187009 0.186166 0.345883 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 22 23 24 25 26 S F F F F F F F F F F F F F O C C C C C C C C C C C 0.196843 -0.137722 -0.127985 -0.125729 -0.133601 -0.166529 -0.162290 -0.130856 -0.118550 -0.125098 -0.115560 -0.121445 -0.123574 -0.124209 -0.103652 0.221181 0.251158 0.308638 0.252320 0.111852 0.207933 -0.148769 0.372589 -0.155535 0.132557 0.066034 0.00000 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