Gaussian 09 GINC-KIMIK2027 CBGUSER 000145382 EM64L-G09RevD.01 21-Jul-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 430.6247415999997 0 1 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25986.inp" -scrdir="/scratch/" chk=000145382.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 000145382 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 35 28 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 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 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 17 18 19 19 20 21 22 23 23 23 24 24 24 2 19 23 24 16 16 18 18 20 20 21 21 22 22 25 25 25 17 18 19 26 27 20 28 29 21 22 25 30 31 32 33 34 35 2.0543 1.8694 1.8554 1.8551 1.3566 1.3612 1.3614 1.3656 1.3641 1.3633 1.3658 1.3622 1.3647 1.3563 1.3523 1.3479 1.3498 1.5297 1.523 1.537 1.0952 1.0969 1.5229 1.0972 1.0967 1.5219 1.5212 1.5088 1.0943 1.0943 1.0943 1.0944 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 19 19 23 3 3 3 4 4 17 16 16 16 19 19 26 5 5 5 6 6 16 2 2 2 17 17 28 7 7 7 8 8 18 9 9 9 10 10 20 11 11 11 12 12 21 2 2 2 30 30 31 2 2 2 33 33 34 13 13 13 14 14 15 2 2 2 2 2 2 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 19 23 24 23 24 24 4 17 18 17 18 18 19 26 27 26 27 27 6 16 20 16 20 20 17 28 29 28 29 29 8 18 21 18 21 21 10 20 22 20 22 22 12 21 25 21 25 25 30 31 32 31 32 32 33 34 35 34 35 35 14 15 22 15 22 22 107.625 108.1868 108.1842 110.6929 110.691 111.3205 106.0486 109.3225 109.7328 109.3255 107.1288 114.8972 113.9633 108.9454 109.4066 107.685 109.1356 107.5 105.5032 107.9423 108.8727 107.7751 107.341 118.6555 117.8503 107.2416 108.3419 108.1663 108.5711 106.0683 105.0477 108.4468 107.5334 107.7128 108.5425 118.741 105.419 107.3041 107.8112 108.6458 107.8551 119.0111 105.8853 107.3773 107.5495 110.0819 108.8844 116.5083 111.152 111.122 111.0893 107.8629 107.7863 107.667 111.1731 110.9683 111.1646 107.7587 107.8709 107.7473 107.2633 107.6107 110.2759 108.0028 112.142 111.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 23 23 23 24 24 24 1 1 1 19 19 19 24 24 24 1 1 1 19 19 19 23 23 23 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 16 16 16 26 26 26 27 27 27 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 18 18 18 9 9 9 10 10 10 20 20 20 11 11 11 12 12 12 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 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 25 25 25 25 25 25 25 25 25 17 28 29 17 28 29 17 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 26 27 19 26 27 19 26 27 5 6 20 5 6 20 5 6 20 2 28 29 2 28 29 2 28 29 7 8 21 7 8 21 7 8 21 9 10 22 9 10 22 9 10 22 11 12 25 11 12 25 11 12 25 13 14 15 13 14 15 13 14 15 172.0961 49.8751 -64.2173 54.0569 -68.1641 177.7436 -69.8689 167.9101 53.8178 -61.7019 58.4342 178.2809 55.994 176.1301 -64.0233 179.5579 -60.306 59.5406 60.1386 -179.9459 -60.0504 -57.5547 62.3608 -177.7437 178.8803 -61.2042 58.6914 56.1452 -64.1227 178.6188 -59.5392 -179.8071 62.9344 -179.9934 59.7386 -57.5199 -60.7184 -174.2247 63.6429 53.9823 -59.524 178.3436 175.638 62.1317 -60.0007 -174.3117 -52.5633 62.1167 -53.3389 68.4095 -176.9105 63.0663 -175.1853 -60.5054 -173.0586 -59.8648 63.9076 -59.3134 53.8804 177.6528 63.0369 176.2306 -59.9969 53.888 -59.6296 176.5117 -59.2629 -172.7805 63.3608 177.374 63.8564 -60.0023 -58.2381 -173.0587 62.3695 55.1455 -59.6751 175.753 179.39 64.5695 -60.0024 61.1337 -58.3307 -179.481 175.4381 55.9737 -65.1766 -59.3822 -178.8465 60.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 15931 NPrTT= 81556 LenC2= 12727 LenP2D= 38850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.65D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00098 0.00176 0.00261 0.00464 0.00597 0.00636 0.00853 0.01227 0.01933 0.02753 0.03302 0.03794 0.04270 0.04547 0.04616 0.04807 0.04873 0.05296 0.05480 0.06043 0.06117 0.06153 0.06246 0.06843 0.06918 0.07071 0.07459 0.07583 0.07708 0.08094 0.08262 0.08598 0.08655 0.09047 0.10675 0.12303 0.13574 0.14666 0.14764 0.15088 0.15224 0.15684 0.15890 0.15996 0.16003 0.16030 0.16081 0.16634 0.18771 0.18986 0.19383 0.20059 0.20316 0.20691 0.21172 0.21320 0.21687 0.22119 0.22137 0.22253 0.23884 0.24137 0.24829 0.25160 0.27022 0.28165 0.28728 0.29386 0.29736 0.29979 0.30093 0.30320 0.32460 0.33663 0.33993 0.34084 0.34120 0.34254 0.34295 0.34312 0.34316 0.34321 0.34326 0.36127 0.40023 0.45593 0.48320 0.50585 0.51945 0.51973 0.52240 0.52630 0.53234 0.53245 0.54231 0.54616 0.54823 0.55671 RFO step: Lambda=-3.03587992D-07. 1 2 3 0.00144839 0.00000163 0.00000000 0.00000081 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4.20061 3.62102 3.58776 3.58762 2.70588 2.70415 2.67043 2.69161 2.69072 2.67370 2.67585 2.67970 2.67510 2.66218 2.64258 2.64173 2.64060 2.88381 2.97293 2.92676 2.08761 2.08983 2.98255 2.09001 2.08857 2.98091 2.98468 2.97828 2.08627 2.08646 2.09124 2.08620 2.09121 2.08653 1.82198 1.86094 1.86068 1.96285 1.96563 1.97817 1.84510 1.93705 1.87277 1.92523 1.82271 2.04747 1.95003 1.88386 1.87902 1.93225 1.93830 1.87757 1.87481 1.91169 1.87754 1.86301 1.82732 2.09735 1.97318 1.88684 1.89050 1.92315 1.92467 1.86163 1.87091 1.86699 1.83988 1.87361 1.86566 2.13309 1.86851 1.85043 1.86703 1.87763 1.86488 2.12232 1.88313 1.84140 1.86325 1.90943 1.88410 2.07417 1.93532 1.92808 1.94249 1.88216 1.89160 1.88217 1.93647 1.94239 1.92661 1.89216 1.88213 1.88206 1.89193 1.89853 1.94560 1.88705 1.89805 1.94117 -3.13278 1.01655 -0.99437 1.13987 -0.99399 -3.00491 -1.12121 3.02811 1.01720 -1.06581 1.01988 3.11024 0.92102 3.00672 -1.18610 -3.10756 -1.02187 1.06849 1.08353 -3.09110 -1.00192 -0.90457 1.20398 -2.99002 3.12544 -1.04920 1.03999 1.09300 -1.03537 -3.05751 -0.94600 -3.07438 1.18667 -3.02914 1.12567 -0.89647 -0.95247 -2.97709 1.23313 1.00072 -1.02390 -3.09687 3.13749 1.11288 -0.96009 -3.11199 -0.99857 1.05195 -1.01170 1.10172 -3.13094 1.07290 -3.09686 -1.04634 -2.99711 -0.99379 1.16746 -1.00637 0.99695 -3.12498 1.08451 3.08783 -1.03410 0.95108 -1.04341 3.08432 -1.03588 -3.03037 1.09736 3.08242 1.08793 -1.06753 -0.99047 -3.01218 1.09738 1.00595 -1.01576 3.09380 -3.11584 1.14563 -1.02800 1.23626 -0.84862 -2.92480 -3.02624 1.17207 -0.90411 -0.84033 -2.92521 1.28180 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 0.00009 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00027 -0.00002 0.00006 -0.00012 0.00004 0.00005 -0.00006 -0.00001 0.00016 -0.00009 0.00008 0.00000 0.00005 -0.00005 -0.00007 0.00000 -0.00003 -0.00001 -0.00011 0.00012 0.00003 0.00000 -0.00016 0.00000 -0.00003 0.00020 0.00012 0.00006 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00006 -0.00010 0.00032 -0.00012 0.00014 -0.00016 0.00005 -0.00022 -0.00004 0.00007 0.00000 0.00015 -0.00018 -0.00019 0.00030 -0.00006 0.00020 -0.00007 0.00004 0.00013 0.00006 0.00005 -0.00001 -0.00026 0.00007 -0.00008 0.00015 -0.00018 0.00000 0.00004 0.00006 -0.00011 -0.00016 0.00005 0.00012 0.00005 0.00012 -0.00018 -0.00004 -0.00016 -0.00018 0.00043 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00010 0.00013 0.00002 -0.00010 -0.00001 -0.00002 -0.00003 0.00018 -0.00033 0.00013 0.00007 0.00001 -0.00007 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00147 -0.00123 -0.00131 -0.00126 -0.00102 -0.00111 -0.00105 -0.00081 -0.00090 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-0.00004 0.00000 0.00005 -0.00014 0.00011 0.00001 -0.00007 0.00003 -0.00007 -0.00009 0.00010 0.00014 -0.00014 0.00007 0.00000 -0.00007 -0.00002 0.00009 0.00018 -0.00017 -0.00140 -0.00138 -0.00124 -0.00138 -0.00135 -0.00121 -0.00137 -0.00134 -0.00120 0.00154 0.00150 0.00151 0.00160 0.00156 0.00158 0.00156 0.00152 0.00154 -0.00168 -0.00161 -0.00153 -0.00179 -0.00172 -0.00164 -0.00172 -0.00166 -0.00157 0.00081 0.00091 0.00105 0.00085 0.00095 0.00109 0.00070 0.00080 0.00094 -0.00094 -0.00086 -0.00081 -0.00083 -0.00075 -0.00070 -0.00065 -0.00057 -0.00053 0.00190 0.00180 0.00167 0.00133 0.00123 0.00110 0.00121 0.00111 0.00098 -0.00056 -0.00044 -0.00034 -0.00069 -0.00056 -0.00046 -0.00073 -0.00061 -0.00051 0.00016 0.00009 0.00002 -0.00006 -0.00012 -0.00019 -0.00003 -0.00009 -0.00017 0.00110 0.00108 0.00119 0.00127 0.00125 0.00135 0.00129 0.00128 0.00138 -0.00209 -0.00219 -0.00231 -0.00205 -0.00216 -0.00228 -0.00216 -0.00227 -0.00239 4.20019 3.62093 3.58783 3.58752 2.70583 2.70400 2.67060 2.69154 2.69079 2.67355 2.67595 2.67964 2.67524 2.66210 2.64255 2.64174 2.64064 2.88386 2.97299 2.92679 2.08767 2.08982 2.98248 2.09003 2.08854 2.98104 2.98492 2.97833 2.08629 2.08648 2.09122 2.08623 2.09115 2.08652 1.82209 1.86090 1.86066 1.96278 1.96562 1.97821 1.84507 1.93686 1.87298 1.92541 1.82287 2.04719 1.94987 1.88334 1.87970 1.93253 1.93821 1.87738 1.87468 1.91184 1.87759 1.86301 1.82734 2.09724 1.97350 1.88663 1.89054 1.92308 1.92461 1.86158 1.87113 1.86689 1.83971 1.87344 1.86577 2.13323 1.86874 1.85018 1.86691 1.87748 1.86482 2.12269 1.88315 1.84143 1.86330 1.90937 1.88406 2.07417 1.93537 1.92794 1.94260 1.88217 1.89153 1.88220 1.93640 1.94229 1.92671 1.89230 1.88200 1.88212 1.89193 1.89846 1.94558 1.88714 1.89823 1.94099 -3.13418 1.01517 -0.99561 1.13849 -0.99535 -3.00612 -1.12258 3.02677 1.01599 -1.06428 1.02138 3.11176 0.92263 3.00828 -1.18453 -3.10600 -1.02035 1.07003 1.08186 -3.09271 -1.00344 -0.90635 1.20226 -2.99165 3.12372 -1.05085 1.03842 1.09382 -1.03446 -3.05646 -0.94515 -3.07343 1.18776 -3.02844 1.12646 -0.89553 -0.95341 -2.97795 1.23231 0.99989 -1.02465 -3.09757 3.13684 1.11230 -0.96062 -3.11009 -0.99677 1.05362 -1.01037 1.10295 -3.12985 1.07411 -3.09575 -1.04536 -2.99767 -0.99423 1.16712 -1.00705 0.99639 -3.12545 1.08378 3.08722 -1.03462 0.95124 -1.04332 3.08434 -1.03593 -3.03049 1.09717 3.08239 1.08783 -1.06770 -0.98937 -3.01110 1.09856 1.00722 -1.01450 3.09516 -3.11455 1.14691 -1.02662 1.23417 -0.85081 -2.92711 -3.02829 1.16991 -0.90638 -0.84249 -2.92748 1.27942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.007175 0.001448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.412604e-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 1 2 2 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 17 17 18 19 19 20 21 22 23 23 23 24 24 24 2 19 23 24 16 16 18 18 20 20 21 21 22 22 25 25 25 17 18 19 26 27 20 28 29 21 22 25 30 31 32 33 34 35 2.2229 1.9162 1.8986 1.8985 1.4319 1.431 1.4131 1.4243 1.4239 1.4149 1.416 1.418 1.4156 1.4088 1.3984 1.3979 1.3973 1.526 1.5732 1.5488 1.1047 1.1059 1.5783 1.106 1.1052 1.5774 1.5794 1.576 1.104 1.1041 1.1066 1.104 1.1066 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 1 1 1 19 19 23 3 3 3 4 4 17 16 16 16 19 19 26 5 5 5 6 6 16 2 2 2 17 17 28 7 7 7 8 8 18 9 9 9 10 10 20 11 11 11 12 12 21 2 2 2 30 30 31 2 2 2 33 33 34 13 13 13 14 14 15 2 2 2 2 2 2 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 19 23 24 23 24 24 4 17 18 17 18 18 19 26 27 26 27 27 6 16 20 16 20 20 17 28 29 28 29 29 8 18 21 18 21 21 10 20 22 20 22 22 12 21 25 21 25 25 30 31 32 31 32 32 33 34 35 34 35 35 14 15 22 15 22 22 104.392 106.6242 106.6092 112.463 112.6223 113.3407 105.7166 110.9845 107.302 110.3076 104.4338 117.3114 111.7285 107.9371 107.6602 110.7098 111.0563 107.5769 107.4187 109.5315 107.5749 106.7424 104.6979 120.1694 113.0547 108.1077 108.3179 110.1882 110.2757 106.6633 107.1953 106.9704 105.4171 107.35 106.8943 122.2169 107.058 106.022 106.9729 107.5804 106.8496 121.5999 107.8955 105.5043 106.7562 109.4023 107.9507 118.8411 110.8858 110.4706 111.2967 107.8398 108.3805 107.8403 110.9513 111.2905 110.3869 108.413 107.8383 107.8338 108.3997 108.7778 111.4745 108.1201 108.7501 111.2206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 23 23 23 24 24 24 1 1 1 19 19 19 24 24 24 1 1 1 19 19 19 23 23 23 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 16 16 16 26 26 26 27 27 27 5 5 5 6 6 6 16 16 16 7 7 7 8 8 8 18 18 18 9 9 9 10 10 10 20 20 20 11 11 11 12 12 12 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 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 25 25 25 25 25 25 25 25 17 28 29 17 28 29 17 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 26 27 19 26 27 19 26 27 5 6 20 5 6 20 5 6 20 2 28 29 2 28 29 2 28 29 7 8 21 7 8 21 7 8 21 9 10 22 9 10 22 9 10 22 11 12 25 11 12 25 11 12 25 13 14 15 13 14 15 13 14 -179.495 58.2441 -56.973 65.3095 -56.9515 -172.1686 -64.2409 173.4982 58.2811 -61.0667 58.4349 178.2038 52.7707 172.2723 -67.9588 -178.0504 -58.5487 61.2202 62.0819 -177.1069 -57.4057 -51.8279 68.9832 -171.3155 179.0744 -60.1145 59.5868 62.6245 -59.3225 -175.1823 -54.2018 -176.1488 67.9913 -173.5571 64.4959 -51.364 -54.5726 -170.5746 70.6529 57.3368 -58.6652 -177.4377 179.7652 63.7632 -55.0093 -178.3039 -57.2138 60.2724 -57.9662 63.1239 -179.3899 61.4729 -177.437 -59.9508 -171.7219 -56.9402 66.8903 -57.6607 57.1211 -179.0484 62.138 176.9198 -59.2497 54.4928 -59.7832 176.7182 -59.3514 -173.6273 62.8741 176.6095 62.3336 -61.1651 -56.7498 -172.5852 62.875 57.637 -58.1985 177.2617 -178.5245 65.64 -58.8998 70.8325 -48.6225 -167.5785 -173.3906 67.1544 -51.8015 -48.1471 -167.6021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 430.6247415999997 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.174038 6.578318 7.377104 8.689891 3.172517 0.000000 10.665940 9.004747 4.916987 6.146600 3.662817 5.202885 4.670088 3.139664 3.100706 3.880355 2.402962 2.416003 1.398393 1.397943 1.397346 5.284036 6.323122 4.209991 7.551862 3.437997 2.716614 1.576037 8.917008 9.859629 0.000000 5.045903 3.078768 2.667971 3.362087 4.169482 3.500728 2.496641 4.369455 4.224220 2.689064 5.360165 4.693067 6.440801 7.101736 6.097257 2.141868 1.104715 2.914047 2.197545 3.026240 3.453771 4.726323 3.241971 3.996798 5.997836 0.000000 5.061004 3.115571 3.367920 2.722600 4.103378 2.658356 2.927626 4.525845 5.321176 4.172399 6.665833 5.599099 7.204578 7.946531 6.491217 2.139106 1.105892 2.810479 2.202829 3.477428 4.518856 5.747743 4.064765 3.267516 6.754575 1.783608 0.000000 3.356807 2.492432 2.645861 3.198886 5.100460 4.988382 4.942363 6.390020 6.306314 4.216050 6.525430 5.399364 8.189866 8.215117 7.425886 2.778588 2.191845 4.302348 1.105983 5.035979 5.243378 6.012426 3.329240 4.096062 7.396007 2.561856 3.114756 0.000000 3.347267 2.494874 3.378895 2.565909 5.080066 4.457917 5.170987 6.511215 7.089435 5.290333 7.646919 6.229040 8.818115 8.979661 7.779385 2.803670 2.192396 4.255953 1.105226 5.330159 6.007544 6.862122 4.093934 3.346819 8.043037 3.111081 2.548166 1.773623 0.000000 3.471109 2.513531 4.997703 5.999219 7.346201 6.881354 5.612532 7.636191 6.612740 4.835035 7.241085 7.076791 9.119420 9.552696 9.104354 5.117279 3.942418 6.257052 3.337029 6.268802 6.121463 7.187428 1.104005 4.118752 8.691858 3.433746 4.573352 3.119711 4.308209 0.000000 3.439509 2.507942 6.347287 6.902250 8.420939 7.502615 6.245395 8.451812 7.611070 6.143120 8.678178 8.535693 10.246192 10.944399 10.289444 6.128729 4.709637 7.183257 4.115450 7.180852 7.282148 8.534514 1.104105 3.383699 9.958655 4.297301 4.968477 4.302553 4.928433 1.784582 0.000000 4.314225 2.520978 5.158284 5.877319 6.975327 6.066760 4.515107 6.737238 5.865601 4.562142 7.149615 7.091485 8.518613 9.356127 8.653156 4.868287 3.492681 5.694140 3.467740 5.496562 5.600906 6.941465 1.106634 3.419025 8.306985 2.812277 3.767156 3.741849 4.465461 1.792750 1.786713 0.000000 3.481482 2.514331 6.103121 5.071128 7.285558 5.736803 6.115511 7.876211 8.510148 7.182455 9.821814 8.764362 10.598208 11.292854 9.868642 5.138435 3.918509 6.139195 3.334677 6.878907 7.812632 9.046032 4.119500 1.103971 10.145944 4.498413 3.415251 4.313176 3.134398 4.964045 4.384836 4.422380 0.000000 4.313461 2.520817 5.913806 5.288683 6.957479 5.243761 4.949249 6.940819 7.326705 6.302569 8.979070 8.267543 9.606950 10.584652 9.215317 4.905246 3.494912 5.632563 3.479796 5.982761 6.874403 8.277503 3.410051 1.106621 9.357801 3.692248 2.862239 4.470436 3.775956 4.418681 3.705595 3.289065 1.793078 0.000000 3.427987 2.506759 6.954295 6.405092 8.398138 6.862712 6.564722 8.612282 8.770103 7.502569 10.209153 9.510458 11.151025 11.987822 10.752866 6.149203 4.706648 7.130040 4.115867 7.552191 8.283594 9.629609 3.390641 1.104146 10.831509 4.907710 4.333729 4.927160 4.311547 4.385253 3.232130 3.730098 1.784572 1.786662 0.000000 0.3784889 0.0876259 0.0850691 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= 267 267 267 267 267 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15931 NPrTT= 81556 LenC2= 12453 LenP2D= 37842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.00D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 265 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2432.10778433070 -2432.11807279410 -0.010288463400 -2432.62143157299 -0.503358778886 -2432.64345589551 -0.022024322526 -2432.65450013830 -0.011044242784 -2432.65503647841 -0.000536340111 -2432.65505738956 -0.000020911154 -2432.65506310265 -0.000005713087 -2432.65541868042 -0.000355577768 -2432.65541944175 -0.000000761334 -2432.65541938951 0.000000052243 -2432.65541953508 -0.000000145573 -2432.65541953752 -0.000000002437 -2432.65541953794 -0.000000000417 -2432.65541953795 -0.000000000015 -2432.65541954 15 2.426301773362e+03 -1.222329391920e+04 4.137125241600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46346800e-01 8.94637552e-02 1.02601868e+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 17 14 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.032543555 0.013568548 -0.039384750 0.026581582 -0.011779649 0.034428734 0.016573197 0.033016890 -0.041928291 -0.010602495 -0.046934218 -0.023166724 0.034807237 -0.019036371 -0.026567253 -0.015935449 -0.028649172 0.033059969 -0.034690043 0.018586225 0.027625037 0.025958364 -0.016735121 0.027952302 0.017618060 0.023524604 0.034025110 -0.032373663 0.022413490 -0.019178612 0.010818184 0.043062313 -0.009913907 -0.013791110 -0.024311175 -0.036549895 0.017313623 0.028192708 0.034497104 0.024802942 -0.000486057 -0.037191502 0.001914815 -0.043652635 0.004649042 -0.038295503 0.015812665 0.040122785 -0.010138054 0.006615999 0.010777111 -0.010375363 0.008613648 -0.008992130 0.013415325 -0.008694446 -0.015184276 -0.000060623 -0.005390079 -0.011037969 0.004022353 -0.007248346 -0.000397741 0.001769363 -0.001494284 0.002142328 0.002055436 0.008509533 0.002686736 -0.005743530 -0.005949592 0.003956654 0.004188606 -0.000469698 0.005437248 0.004026997 0.002744977 0.003725146 0.002391593 -0.004547186 0.004473662 0.001005493 0.004049273 -0.006521085 -0.003443496 -0.004840971 -0.005027840 0.002925807 0.005331062 -0.003537499 -0.004830562 0.003481679 0.002575055 0.004429277 -0.001433523 0.006292407 -0.002601468 -0.005606512 -0.002955971 0.004367065 -0.002236517 0.006167572 -0.005560405 0.001971941 0.002941445 0.046934218 0.019254640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2432.71936127785 -2432.71952991380 -0.000168635954 -2432.72005372149 -0.000523807690 -2432.72005064858 0.000003072916 -2432.72005582426 -0.000005175687 -2432.72005582803 -0.000000003766 -2432.72005586061 -0.000000032577 -2432.72005586178 -0.000000001176 -2432.72005586186 -0.000000000082 -2432.72005586191 -0.000000000044 -2432.72005586 10 2.423442748040e+03 -1.197124164283e+04 4.013288710449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289609. IVT= 267440 IEndB= 267440 NGot= 939524096 MDV= 97054296 LenX= 97054296 LenY= 96972059 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.07741 0.30120 -0.24966 -0.08285 -0.31251 -0.05393 -0.15261 0.01288 0.01133 0.01717 0.04105 -0.00479 -0.02846 -0.02130 -0.02143 0.04983 0.01790 -0.01619 -0.05294 0.03521 -0.05809 0.18988 -0.13455 -0.15067 0.02296 -0.06846 0.04070 0.03224 -0.00878 0.00870 0.00319 -0.00120 -0.00297 -0.00481 0.02573 -0.14912 0.04101 -0.00599 0.00172 0.00031 0.00099 0.00305 -0.00282 0.00073 -0.00221 -0.00084 -0.00036 -0.00104 0.00512 0.00166 0.00654 -0.03127 0.00533 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 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 F 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 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 F 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 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 0.74381 1.22406 0.97383 1.01268 1.06488 0.96962 1.79374 1.80031 1.79404 0.22852 0.22811 0.22853 0.80111 0.88470 0.80449 0.88627 0.98255 0.89453 0.74961 1.22047 0.89730 1.08407 0.82891 0.37626 1.97146 1.97771 1.97232 0.01132 0.00882 0.01093 0.40305 0.47163 0.41200 0.16206 0.20684 0.17051 1.13102 0.86124 1.02882 0.92301 1.38918 1.28343 1.23477 0.47356 0.42835 0.40642 1.13103 0.86124 1.02951 0.92290 1.39453 1.18615 1.32474 0.47960 0.37599 0.45499 1.13104 0.86119 1.03220 0.92226 1.25728 1.35475 1.29205 0.39843 0.46698 0.41044 1.13104 0.86120 1.03198 0.92014 1.39119 1.21404 1.29707 0.47863 0.39382 0.41737 1.13104 0.86121 1.03113 0.92396 1.26693 1.40019 1.23644 0.41279 0.46794 0.40619 1.13104 0.86119 1.03268 0.92390 1.23014 1.34489 1.32755 0.38961 0.43178 0.45091 1.13105 0.86118 1.03364 0.92101 1.38226 1.32424 1.19451 0.46748 0.44244 0.36078 1.13104 0.86120 1.03190 0.92378 1.22200 1.30845 1.37264 0.38930 0.43490 0.45745 1.13105 0.86119 1.03369 0.92105 1.41093 1.08897 1.40027 0.47570 0.31639 0.48599 1.13105 0.86118 1.03392 0.92139 1.38649 1.36795 1.14733 0.45762 0.46208 0.34531 1.13105 0.86118 1.03618 0.90787 1.37420 1.39328 1.13674 0.46764 0.48174 0.33390 1.13105 0.86118 1.03599 0.91017 1.24908 1.39266 1.26207 0.39809 0.47585 0.40450 1.13105 0.86118 1.03561 0.91125 1.41427 1.07798 1.41179 0.49106 0.29968 0.48975 1.17477 0.81366 0.78830 0.45751 0.90683 0.69567 0.75465 0.02784 0.01163 0.05878 1.17422 0.81421 0.72228 0.64981 0.84719 0.93747 0.90800 0.06626 0.20215 0.13922 1.17472 0.81369 0.78447 0.48897 0.83403 0.75841 0.77899 0.06135 0.07792 0.01390 1.17419 0.81432 0.69626 0.81309 0.86909 0.93734 0.90328 0.13413 0.25721 0.19843 1.17472 0.81377 0.78935 0.46987 0.73346 0.86870 0.76948 0.04482 0.00894 0.07784 1.17472 0.81378 0.79027 0.46119 0.79409 0.80995 0.76937 0.05149 0.07454 0.01155 1.17469 0.81381 0.79190 0.45589 0.90079 0.71603 0.76455 0.06625 0.03832 0.07039 1.17415 0.81445 0.70448 0.82766 0.91770 0.92411 0.91822 0.23434 0.25307 0.22672 1.17415 0.81445 0.70437 0.82847 0.91834 0.92407 0.91763 0.24415 0.24256 0.22904 1.17482 0.81395 0.82237 0.27687 0.83961 0.74514 0.71852 0.08594 0.07937 0.07048 0.50782 0.23703 0.50620 0.22928 0.50326 0.21940 0.50323 0.21565 0.50051 0.23836 0.50037 0.23432 0.50077 0.26350 0.50062 0.23911 0.50078 0.26309 0.50035 0.23348 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 Cl Si F F F F F F F F F F F F F C C C C C C C C C C H H H H H H H H H H -0.315788 1.064749 -0.159802 -0.160672 -0.126625 -0.136502 -0.137815 -0.123676 -0.118589 -0.132657 -0.125250 -0.114314 -0.123788 -0.120634 -0.123606 0.310372 -0.460819 0.213561 -0.797334 0.249054 0.249037 0.207379 -0.994881 -0.997223 0.372944 0.255149 0.264529 0.277337 0.281126 0.261126 0.265310 0.235730 0.260268 0.236131 0.266173 0.00000 -2.58625988e-01 3.33356114e-01 1.26372723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6574 0.8473 3.2121 3.3864 -172.7124 -161.7705 -163.6269 1.6328 -16.8004 0.5289 -6.6758 4.2661 2.4097 1.6328 -16.8004 0.5289 467.7986 -11.2945 15.2117 94.9261 -31.2052 106.2784 113.2223 -5.7082 6.6146 -9.4330 -13415.6656 -1630.0644 -1266.4681 304.2418 -834.2666 134.4569 4.7070 -206.1151 8.4695 -2248.5450 -2309.0444 -484.7070 87.5801 -69.9256 49.5908 0 -2432.7200559 5.278E-9 1.535E-5 -4.96328,3.1717347,1.7915454,1.2139338,-12.490685,0.3932181 C01 [X(C10H10Cl1F13Si1)] -0.258626 0.3333561 1.2637272 @ 0.000014002 -0.000015142 0.000008115 -0.000022728 -0.000000730 -0.000002500 -0.000020326 0.000001593 0.000009229 -0.000017158 -0.000009912 -0.000006368 0.000012194 -0.000024784 0.000000653 0.000004873 -0.000002720 -0.000002262 -0.000015140 -0.000008275 -0.000016953 -0.000001700 -0.000011302 -0.000004862 -0.000011342 -0.000010805 -0.000007378 -0.000005732 -0.000022013 0.000006385 0.000005872 0.000000744 -0.000002167 0.000027436 0.000005143 0.000015415 0.000001262 -0.000013507 -0.000003615 -0.000004291 -0.000005438 0.000002874 -0.000003377 0.000027575 -0.000005801 0.000066219 0.000006299 0.000010488 0.000004311 -0.000024616 -0.000012482 -0.000022824 0.000039238 0.000039173 0.000008524 -0.000018940 -0.000008596 -0.000019202 0.000045303 -0.000031225 0.000016890 -0.000002612 -0.000009064 -0.000022857 -0.000005112 0.000022559 0.000007397 0.000023594 -0.000007346 0.000002419 -0.000004212 0.000016558 -0.000003373 -0.000001699 -0.000015337 0.000014697 0.000004601 0.000003264 -0.000011000 0.000011075 0.000013335 -0.000002349 0.000001371 0.000013965 0.000004562 0.000006123 0.000012374 -0.000016083 -0.000002511 -0.000001906 0.000002326 -0.000013513 0.000010512 0.000008239 0.000001901 -0.000018905 -0.000004150 0.000011132 -0.000006832 -0.000004247 0.000013621 -0.000016563 0.000006656 -0.000001468 -0.000004734 430.6247415999997 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145382 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H10ClF13Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.6247415999997 0 1 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000145382-Freq.chk nprocshared=4 mem=3GB #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 000145382 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 35 28 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 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 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 3 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000109 0.000029 0.121087 0.029022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.441108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3101.7900640186 286 664 286 109 109 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 35 35 35 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 0 430.6247415999997 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222868 0.000000 5.988442 4.747386 0.000000 5.880198 4.705086 2.282116 0.000000 8.221900 6.699457 2.764092 2.733724 0.000000 7.532988 5.733482 3.635025 2.700272 2.287081 0.000000 7.450813 5.346941 3.841447 4.327645 3.627657 2.700517 0.000000 9.275348 7.310987 4.427742 4.769929 2.746574 2.697966 2.284809 0.000000 9.140654 7.211541 4.639198 6.016280 4.425235 4.743971 2.659650 2.732804 0.000000 7.204538 5.519831 2.736402 4.579923 3.829133 4.375083 2.743814 3.624792 2.279013 0.000000 9.669756 8.161615 4.463668 6.389056 4.667996 6.046991 4.750445 4.349638 2.700296 2.707804 0.000000 8.745219 7.383278 2.872687 4.537945 2.806024 4.688183 4.449132 3.816361 3.636515 2.784026 2.283446 0.000000 11.335517 9.514666 5.885097 7.047712 4.586309 5.654726 4.693979 3.133522 2.780054 4.336737 2.933075 3.649054 0.000000 11.536551 10.023400 5.693193 7.062214 4.635479 6.441455 6.004371 4.523887 4.238114 4.810259 2.671979 2.867115 2.268002 0.000000 10.685884 9.033692 4.867931 5.594315 2.892455 4.512413 4.703801 2.779363 3.883209 4.486575 3.630780 2.768400 2.272902 2.263158 0.000000 5.806810 4.279963 1.431888 1.430975 2.440990 2.407225 3.118786 3.889838 4.701983 3.199666 5.251477 3.724296 6.070499 6.295173 4.993187 0.000000 4.718043 2.897369 2.438068 2.427402 3.842345 3.044015 3.006400 4.572374 4.982919 3.437064 5.959185 4.875414 6.901568 7.412724 6.196913 1.526046 0.000000 7.270369 5.543069 2.421819 2.375912 1.413130 1.424341 2.414598 2.413439 3.893324 3.168673 4.771167 3.327957 4.865457 5.377389 3.737291 1.573208 2.647053 0.000000 3.275698 1.916162 2.985296 2.889927 4.979330 4.390812 4.510801 6.082501 6.297223 4.443592 6.928589 5.776324 8.245352 8.511111 7.460400 2.545094 1.548776 3.997518 0.000000 7.964530 6.037968 3.208037 3.869835 2.415550 2.379186 1.423865 1.414861 2.392977 2.418751 3.883655 3.218330 3.734159 4.759868 3.352562 2.731611 3.313974 1.578298 4.793576 0.000000 8.306343 6.500163 3.292033 4.751577 3.206886 3.884334 2.389532 2.405679 1.416002 1.418037 2.386174 2.440800 3.053964 3.874635 3.266549 3.475369 4.030984 2.762950 5.303924 1.577427 0.000000 9.264240 7.665362 3.669725 5.290765 3.306242 4.765681 3.889587 3.148436 2.409436 2.409107 1.415600 1.408763 2.460293 2.419615 2.455754 4.239518 5.147928 3.521289 6.265658 2.755685 1.579424 0.000000 3.310656 1.898559 5.250469 5.896069 7.343970 6.538220 5.323047 7.472943 6.694310 5.116666 7.689584 7.449736 9.264041 9.898243 9.224864 5.062014 3.683802 6.132538 3.171154 6.165226 6.262789 7.488308 0.000000 3.310278 1.898485 5.957678 5.317741 7.314926 5.800354 5.676806 7.641570 7.956424 6.657072 9.350169 8.527917 10.230684 11.016515 9.724416 5.084231 3.675976 6.066033 3.174039 6.578319 7.377105 8.689892 3.172518 0.000000 10.665941 9.004747 4.916988 6.146600 3.662817 5.202886 4.670088 3.139665 3.100707 3.880355 2.402962 2.416003 1.398392 1.397943 1.397346 5.284036 6.323122 4.209991 7.551863 3.437997 2.716614 1.576037 8.917008 9.859630 0.000000 5.045903 3.078768 2.667971 3.362087 4.169482 3.500728 2.496641 4.369455 4.224219 2.689065 5.360165 4.693068 6.440801 7.101736 6.097258 2.141868 1.104715 2.914048 2.197546 3.026240 3.453771 4.726324 3.241970 3.996798 5.997837 0.000000 5.061004 3.115571 3.367919 2.722600 4.103378 2.658356 2.927627 4.525845 5.321176 4.172400 6.665833 5.599099 7.204578 7.946532 6.491217 2.139106 1.105891 2.810479 2.202828 3.477428 4.518856 5.747744 4.064764 3.267516 6.754576 1.783608 0.000000 3.356807 2.492432 2.645860 3.198886 5.100460 4.988382 4.942363 6.390020 6.306313 4.216050 6.525430 5.399364 8.189866 8.215117 7.425886 2.778588 2.191845 4.302348 1.105984 5.035978 5.243378 6.012426 3.329240 4.096062 7.396007 2.561856 3.114756 0.000000 3.347267 2.494874 3.378894 2.565909 5.080065 4.457917 5.170987 6.511214 7.089435 5.290333 7.646919 6.229040 8.818115 8.979661 7.779385 2.803670 2.192396 4.255953 1.105225 5.330159 6.007544 6.862121 4.093934 3.346819 8.043037 3.111081 2.548165 1.773623 0.000000 3.471109 2.513531 4.997703 5.999219 7.346201 6.881354 5.612532 7.636192 6.612740 4.835035 7.241086 7.076792 9.119420 9.552697 9.104354 5.117279 3.942418 6.257052 3.337030 6.268802 6.121464 7.187428 1.104004 4.118752 8.691858 3.433746 4.573352 3.119711 4.308208 0.000000 3.439509 2.507943 6.347287 6.902251 8.420940 7.502615 6.245396 8.451812 7.611070 6.143121 8.678178 8.535694 10.246192 10.944400 10.289445 6.128729 4.709638 7.183258 4.115451 7.180852 7.282149 8.534515 1.104106 3.383700 9.958656 4.297302 4.968477 4.302554 4.928433 1.784583 0.000000 4.314225 2.520978 5.158283 5.877318 6.975326 6.066759 4.515107 6.737238 5.865601 4.562142 7.149615 7.091485 8.518612 9.356127 8.653155 4.868287 3.492681 5.694139 3.467740 5.496562 5.600906 6.941465 1.106634 3.419026 8.306985 2.812276 3.767155 3.741848 4.465461 1.792750 1.786714 0.000000 3.481482 2.514331 6.103120 5.071128 7.285557 5.736803 6.115512 7.876211 8.510148 7.182456 9.821814 8.764362 10.598208 11.292854 9.868643 5.138436 3.918509 6.139195 3.334677 6.878907 7.812632 9.046032 4.119500 1.103971 10.145944 4.498413 3.415250 4.313176 3.134398 4.964045 4.384837 4.422381 0.000000 4.313461 2.520817 5.913805 5.288683 6.957479 5.243761 4.949250 6.940819 7.326705 6.302569 8.979070 8.267543 9.606951 10.584653 9.215318 4.905246 3.494913 5.632563 3.479796 5.982761 6.874403 8.277504 3.410052 1.106621 9.357802 3.692248 2.862239 4.470437 3.775957 4.418681 3.705595 3.289065 1.793079 0.000000 3.427987 2.506758 6.954294 6.405092 8.398137 6.862711 6.564722 8.612282 8.770102 7.502569 10.209153 9.510457 11.151024 11.987821 10.752866 6.149203 4.706648 7.130040 4.115866 7.552190 8.283593 9.629609 3.390641 1.104145 10.831508 4.907710 4.333728 4.927160 4.311547 4.385252 3.232130 3.730098 1.784572 1.786661 0.000000 C10H10ClF13Si 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 0 430.6247415999997 AuxInfo=1/0/N:23,24,17,19,16,18,20,21,22,25,1,3,4,5,6,7,8,9,10,11,12,13,14,15,2/E:(1,2)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23,24)/rA:35ClSiFFFFFFFFFFFFFCCCCCCCCCCHHHHHHHHHH/rB:s1;;;;;;;;;;;;;;s3s4;s16;s5s6s16;s2s17;s7s8s18;s9s10s20;s11s12s21;s2;s2;s13s14s15s22;s17;s17;s19;s19;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3784889 0.0876259 0.0850690 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= 15931 NPrTT= 81556 LenC2= 12453 LenP2D= 37842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.00D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 265 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2432.12615306775 -2431.99052764333 0.135625424421 -2432.66269009688 -0.672162453548 -2432.69873878646 -0.036048689581 -2432.71811789679 -0.019379110337 -2432.71943352058 -0.001315623782 -2432.71947586258 -0.000042342006 -2432.71948986121 -0.000013998624 -2432.72005405435 -0.000564193140 -2432.72005596938 -0.000001915029 -2432.72005574971 0.000000219663 -2432.72005623697 -0.000000487258 -2432.72005624609 -0.000000009118 -2432.72005624637 -0.000000000280 -2432.72005624650 -0.000000000128 -2432.72005624650 0.000000000003 -2432.72005625 16 2.423442856992e+03 -1.197124173475e+04 4.013288757488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267904 IEndB= 267904 NGot= 402653184 MDV= 402484003 LenX= 402484003 LenY= 402401766 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. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.51D+02 4.17D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 4.54D+01 8.73D-01. 105 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.72D-01 7.51D-02. 105 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 5.07D-04 2.72D-03. 90 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.58D-07 3.71D-05. 15 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.26D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 5.82D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.859 -1.035 134.100 -4.381 0.278 135.042 244.385 1.911 227.755 -15.382 -0.066 241.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4606.400S 2017-07-21T18:48:29.000+02:00 -100.68067 -65.50098 -24.36255 -24.36021 -24.35974 -24.35931 -24.35914 -24.35901 -24.35901 -24.35694 -24.35616 -24.34519 -24.34396 -24.32153 -24.31808 -10.21694 -10.17523 -10.17291 -10.17113 -10.15432 -10.12687 -9.96337 -9.92165 -9.90230 -9.90205 -9.16004 -6.98277 -6.97350 -6.97343 -5.12065 -3.53475 -3.52937 -3.52899 -1.25517 -1.23772 -1.22309 -1.21125 -1.20171 -1.17607 -1.17433 -1.17173 -1.17008 -1.16646 -1.16367 -1.15218 -1.12432 -0.82249 -0.79511 -0.76780 -0.73727 -0.72923 -0.69507 -0.66705 -0.65798 -0.64255 -0.62895 -0.61130 -0.59298 -0.58982 -0.58944 -0.57649 -0.57265 -0.56852 -0.55740 -0.54950 -0.53961 -0.53430 -0.53278 -0.51552 -0.48819 -0.45941 -0.45508 -0.45341 -0.45101 -0.44524 -0.44253 -0.43972 -0.43594 -0.42943 -0.42276 -0.42049 -0.41935 -0.41659 -0.41273 -0.41102 -0.40779 -0.40576 -0.40376 -0.40111 -0.39954 -0.39600 -0.39374 -0.39203 -0.38989 -0.38742 -0.38237 -0.38101 -0.37928 -0.37349 -0.36755 -0.36683 -0.36320 -0.35050 -0.34449 -0.31733 -0.30971 -0.30444 -0.26207 -0.26192 -0.10497 -0.10394 -0.07144 -0.06477 -0.03258 -0.02994 -0.02335 -0.00453 0.01282 0.01619 0.02119 0.03045 0.03849 0.04606 0.05267 0.06363 0.07133 0.07652 0.08373 0.08750 0.10119 0.10883 0.11167 0.11765 0.12258 0.12943 0.13572 0.15254 0.16030 0.16181 0.16814 0.17499 0.18926 0.20021 0.20749 0.22282 0.22524 0.22933 0.23919 0.24196 0.24377 0.26210 0.26335 0.26658 0.27071 0.27500 0.29092 0.29936 0.30872 0.31687 0.32696 0.34751 0.36393 0.37632 0.38327 0.39346 0.40772 0.41667 0.41826 0.43196 0.43744 0.45391 0.46790 0.48555 0.49436 0.50305 0.53726 0.57792 0.58290 0.63739 0.65361 0.66397 0.67157 0.69893 0.70111 0.71996 0.72716 0.72957 0.74057 0.75619 0.76251 0.77476 0.78161 0.79549 0.81555 0.82369 0.83062 0.84087 0.85197 0.85447 0.87052 0.87779 0.88337 0.89481 0.90594 0.92152 0.93606 0.94805 0.96698 0.97768 0.98458 0.99435 1.00601 1.00896 1.01479 1.01929 1.03024 1.04244 1.04583 1.05943 1.06693 1.07124 1.07717 1.08214 1.09116 1.09406 1.09824 1.11223 1.12441 1.13164 1.14374 1.15993 1.18911 1.20445 1.21359 1.22107 1.25180 1.26172 1.28870 1.33532 1.35544 1.74291 1.76798 1.82468 1.86035 1.90768 1.95131 1.96768 1.99436 2.01218 2.05765 2.06841 2.09058 2.10791 4.82712 4.94636 4.95529 5.53602 5.91415 5.91680 5.94841 8.69441 22.11503 22.24315 22.32505 22.38556 22.40712 22.44025 22.55380 22.57082 22.57209 22.62394 52.84961 52.86091 52.88036 52.91170 52.92950 52.94353 52.95141 52.96084 52.96908 52.97894 52.98124 52.99871 53.00209 142.87740 217.56900 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 Cl Si F F F F F F F F F F F F F C C C C C C C C C C H H H H H H H H H H -0.315822 1.064797 -0.159788 -0.160655 -0.126623 -0.136489 -0.137850 -0.123699 -0.118607 -0.132653 -0.125255 -0.114311 -0.123828 -0.120635 -0.123627 0.310357 -0.460776 0.213390 -0.797405 0.249252 0.249105 0.207212 -0.994909 -0.997182 0.373120 0.255141 0.264517 0.277351 0.281150 0.261131 0.265318 0.235739 0.260255 0.236117 0.266159 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 Cl Si F F F F F F F F F F F F F C C C C C C C C C C -0.315822 1.064797 -0.159788 -0.160655 -0.126623 -0.136489 -0.137850 -0.123699 -0.118607 -0.132653 -0.125255 -0.114311 -0.123828 -0.120635 -0.123627 0.310357 0.058883 0.213390 -0.238904 0.249252 0.249105 0.207212 -0.232720 -0.234651 0.373120 0.00000 2.19860556e-01 -3.14576474e-01 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