Gaussian 09 GINC-KIMIK2035 CBGUSER 000240947 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 359.12149999999974 0 1 AuxInfo=1/0/N:25,14,19,20,15,16,18,23,12,9,7,24,13,8,22,10,21,11,17,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClClOO1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s6s10;s6s8;s9;s5;s10;s11;s3s13;s13;s15;s16s19;s1s17;s2s18;s21s22;s3s4;s24;s7;s7;s9;s9;s12;s6;s14;s14;s14;s15;s16;s18;s19;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12946.inp" -scrdir="/scratch/" chk=000240947.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240947 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 25 25 25 21 22 17 24 24 7 9 14 11 12 31 8 26 27 10 12 13 28 29 11 15 16 30 17 18 32 33 34 19 35 20 36 21 22 37 20 38 39 23 23 40 25 41 42 43 1.709 1.7243 1.3877 1.4157 1.1996 1.5057 1.5033 1.4926 1.4027 1.4112 1.0001 1.4902 1.1135 1.1166 1.444 1.388 1.5062 1.1128 1.1211 1.4364 1.4085 1.4111 1.075 1.409 1.4017 1.1092 1.101 1.0974 1.3834 1.0889 1.3825 1.0844 1.4044 1.3977 1.0907 1.4212 1.0882 1.0897 1.396 1.397 1.0912 1.4807 1.1109 1.0992 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 17 7 7 9 11 11 12 5 5 5 8 8 26 7 7 10 5 5 5 13 13 28 8 8 11 6 6 10 6 6 8 9 9 17 5 5 5 32 32 33 10 10 19 11 11 20 3 3 13 13 13 22 15 15 20 16 16 19 1 1 17 2 2 18 21 21 22 3 3 4 24 24 24 41 41 42 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 9 14 14 12 31 31 8 26 27 26 27 27 10 12 12 13 28 29 28 29 29 11 15 15 10 16 16 8 30 30 17 18 18 32 33 34 33 34 34 19 35 35 20 36 36 13 21 21 22 37 37 20 38 38 19 39 39 17 23 23 18 23 23 22 40 40 4 25 25 41 42 43 42 43 43 118.6866 109.9515 110.267 111.7791 108.4229 126.0712 125.5056 110.3415 113.0229 107.8629 110.482 108.9596 105.9763 125.4628 127.0362 107.4944 112.5579 112.8009 105.8106 110.0681 108.4165 106.8453 107.0356 133.8999 119.0636 107.6341 130.4098 121.9561 109.413 121.326 129.2604 121.0105 120.9265 118.0253 107.8059 109.9138 115.2853 105.7832 108.8495 108.7754 118.7724 119.6719 121.5551 117.1416 120.9725 121.8857 119.8551 118.4762 121.5137 119.682 120.3065 120.0112 121.4077 120.126 118.4659 121.6581 119.8946 118.4473 119.2414 120.3923 120.3649 118.7104 118.6052 122.6844 117.7286 120.929 121.3417 121.2056 106.6753 132.0721 109.5963 111.5345 112.6456 107.7048 106.3206 108.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 24 24 17 17 9 9 9 14 14 14 7 7 7 14 14 14 7 7 7 9 9 9 12 12 31 31 11 11 31 31 5 5 26 26 27 27 7 7 12 12 7 7 10 10 5 5 28 28 29 29 8 8 15 15 8 8 11 11 6 6 10 10 9 9 18 18 9 9 17 17 10 10 35 35 11 11 36 36 3 3 13 13 13 13 37 37 15 15 38 38 1 1 17 17 2 2 18 18 3 3 3 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 17 17 24 24 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 13 21 4 25 8 26 27 8 26 27 13 28 29 13 28 29 32 33 34 32 33 34 10 16 10 16 8 30 8 30 10 12 10 12 10 12 11 15 11 15 6 30 6 30 17 18 17 18 17 18 6 16 6 16 19 35 19 35 20 36 20 36 3 21 3 21 22 37 22 37 20 38 20 38 19 39 19 39 1 23 1 23 2 23 2 23 16 39 16 39 22 40 22 40 21 40 21 40 41 42 43 41 42 43 -87.9173 96.5398 -14.4278 167.7813 72.772 -51.4933 -168.3112 -163.5301 72.2047 -44.6132 171.0021 45.7142 -70.7573 48.1904 -77.0975 166.431 165.44 50.5925 -72.7561 -71.9281 173.2244 49.8758 -0.0261 179.9198 -179.8295 0.1164 0.0642 -179.6852 179.869 0.1196 87.2298 -93.8249 -147.0564 31.889 -31.017 147.9284 179.1756 -0.4556 0.0582 -179.5729 -179.1749 0.5486 -0.0755 179.648 67.0659 -115.213 -166.1708 11.5503 -49.6312 128.0899 -0.0194 -179.9709 179.6765 -0.275 179.8431 -0.4205 0.2466 179.983 -179.7783 0.0769 0.161 -179.9838 2.3543 177.7584 -175.4311 -0.027 -177.6508 2.5405 0.1366 -179.6721 -0.1201 -179.8921 -179.8513 0.3767 -0.0265 179.8764 -179.8803 0.0226 -4.3602 175.2096 -179.8257 -0.256 179.9766 0.0333 -0.2142 179.8426 0.0075 -179.8968 179.7832 -0.1211 179.9784 -0.3272 0.4136 -179.892 179.7472 0.0542 -0.3094 179.9975 -87.2484 153.574 30.8984 95.2972 -23.8804 -146.5559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 258 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 43 43 43 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= 18915 NPrTT= 94972 LenC2= 16002 LenP2D= 49617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.19D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00305 0.00457 0.00533 0.00699 0.00887 0.01351 0.01459 0.01591 0.01632 0.01761 0.01785 0.01919 0.01972 0.02006 0.02020 0.02057 0.02072 0.02082 0.02095 0.02101 0.02127 0.02129 0.02134 0.02139 0.02195 0.02217 0.02661 0.02770 0.03166 0.04085 0.04836 0.05221 0.06288 0.06450 0.06899 0.07350 0.07467 0.07548 0.07956 0.10120 0.10414 0.13670 0.13868 0.15239 0.15860 0.15981 0.15991 0.15998 0.16000 0.16000 0.16000 0.16003 0.16023 0.16035 0.16073 0.16339 0.16678 0.17560 0.18835 0.20021 0.21988 0.22507 0.22607 0.23040 0.23544 0.23963 0.24236 0.24540 0.24749 0.24844 0.24904 0.25006 0.25027 0.25183 0.25488 0.25867 0.28504 0.31370 0.31882 0.31945 0.32195 0.32276 0.32465 0.32594 0.32738 0.33319 0.33559 0.33666 0.33768 0.33818 0.33921 0.34033 0.34437 0.34717 0.34845 0.34886 0.34953 0.35014 0.35184 0.35388 0.35507 0.36643 0.37130 0.41001 0.41139 0.41481 0.41825 0.42061 0.42658 0.43265 0.43856 0.45098 0.45427 0.45963 0.46473 0.46638 0.47202 0.47671 0.47896 0.51143 0.99439 1.06232 RFO step: Lambda=-7.19983518D-08. 1 2 0.00077016 0.00000028 0.00000019 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.42527 3.44262 2.67396 2.71672 2.34389 2.83382 2.81348 2.80112 2.64757 2.64830 1.92262 2.84577 2.11951 2.09072 2.74816 2.63780 2.87242 2.12124 2.08950 2.72189 2.68442 2.66921 2.05799 2.68016 2.67559 2.08167 2.08574 2.11629 2.66225 2.07063 2.66439 2.07080 2.66853 2.65781 2.06690 2.69695 2.07060 2.07046 2.66082 2.65791 2.06421 2.84218 2.08662 2.07818 2.08281 2.05758 1.91757 1.93218 1.96817 1.90534 2.18917 2.18858 1.99966 1.92341 1.86012 1.90878 1.90466 1.86168 2.21085 2.21324 1.85826 1.99757 1.93026 1.86692 1.87995 1.91078 1.87490 1.87658 2.33114 2.07524 1.86791 2.27738 2.13780 1.91663 2.11178 2.25472 2.11945 2.09374 2.06927 1.91791 1.90431 1.97568 1.87842 1.89592 1.88899 2.07548 2.10223 2.10547 2.04818 2.12553 2.10946 2.08570 2.09836 2.09699 2.09439 2.08970 2.09909 2.11461 2.08955 2.07903 2.11501 2.08459 2.08358 2.08851 2.07065 2.12394 2.07864 2.07155 2.13299 2.04877 2.11069 2.12373 2.13702 1.90216 2.24397 1.91049 1.91548 1.92668 1.90309 1.88029 1.92731 -1.74555 1.46609 -0.00127 -3.13496 1.17969 -0.98160 -2.99512 -2.91826 1.20363 -0.80989 3.10175 0.97479 -1.06176 0.93732 -1.18965 3.05699 3.04534 0.98965 -1.11481 -1.08149 -3.13717 1.04155 -0.00518 3.12189 -3.13293 -0.00586 0.00961 -3.12210 3.13736 0.00565 1.42579 -1.76601 -2.68831 0.40307 -0.65783 2.43355 3.10621 -0.01126 0.00654 -3.11093 -3.10947 0.02120 -0.00987 3.12080 1.20257 -1.98039 -2.92637 0.17385 -0.89283 2.20739 -0.00087 -3.12937 3.12075 -0.00774 3.11575 -0.02972 0.00044 3.13815 -3.11752 0.01911 0.00761 -3.13895 0.03696 3.10856 -3.06382 0.00778 -3.10916 0.03650 -0.00775 3.13790 0.00659 -3.13715 -3.13111 0.00832 -0.00039 3.13812 -3.13706 0.00145 -0.05939 3.06768 -3.13048 -0.00340 -3.13935 0.00338 -0.00185 3.14088 -0.00676 3.13791 3.13697 -0.00154 3.12612 -0.01348 -0.00110 -3.14070 -3.13934 0.00024 0.00112 3.14070 -1.26850 2.92666 0.79838 1.88163 -0.20640 -2.33468 0.00001 0.00000 -0.00006 -0.00012 0.00008 0.00003 -0.00005 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 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 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 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-0.00016 -0.00010 -0.00002 -0.00006 -0.00001 -0.00008 -0.00007 -0.00002 -0.00001 0.00036 0.00024 0.00030 0.00018 0.00047 0.00027 0.00063 0.00043 0.00066 0.00046 0.00025 -0.00012 0.00042 0.00005 -0.00031 -0.00018 -0.00048 -0.00035 -0.00062 -0.00066 -0.00067 -0.00071 -0.00068 -0.00071 -0.00021 -0.00022 0.00010 0.00009 0.00031 0.00025 -0.00010 -0.00015 -0.00001 -0.00011 0.00000 -0.00010 0.00003 0.00001 0.00006 0.00004 0.00004 0.00006 0.00001 0.00003 0.00003 -0.00005 0.00009 0.00000 -0.00008 -0.00003 0.00003 0.00007 -0.00007 -0.00009 -0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00006 0.00006 0.00001 0.00015 0.00010 0.00002 -0.00004 0.00004 -0.00002 0.00001 0.00007 0.00001 0.00007 0.00112 0.00109 0.00110 0.00103 0.00100 0.00101 0.00011 0.00008 -0.00010 -0.00034 0.00007 0.00010 -0.00024 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00003 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00000 0.00029 0.00022 -0.00003 -0.00017 0.00000 0.00002 -0.00002 0.00007 0.00004 -0.00012 0.00007 -0.00010 0.00002 -0.00006 0.00010 -0.00004 -0.00004 0.00004 0.00012 -0.00002 0.00000 -0.00011 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00011 -0.00007 -0.00004 0.00000 -0.00005 -0.00004 0.00002 0.00004 0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00005 -0.00012 -0.00002 0.00007 0.00004 -0.00001 0.00004 -0.00050 -0.00038 -0.00015 -0.00028 0.00029 0.00011 0.00013 0.00021 0.00003 0.00005 0.00032 0.00034 0.00038 0.00032 0.00034 0.00038 -0.00020 -0.00019 -0.00017 -0.00005 -0.00004 -0.00003 -0.00030 -0.00013 -0.00019 -0.00001 0.00056 0.00038 0.00044 0.00026 0.00088 0.00087 0.00104 0.00104 0.00105 0.00105 0.00038 0.00001 0.00038 0.00001 -0.00057 -0.00037 -0.00057 -0.00037 -0.00108 -0.00107 -0.00106 -0.00106 -0.00121 -0.00121 -0.00005 -0.00021 0.00026 0.00010 0.00032 0.00036 -0.00009 -0.00005 -0.00023 -0.00027 -0.00003 -0.00007 0.00025 0.00013 0.00025 0.00013 -0.00002 0.00005 -0.00001 0.00005 0.00001 -0.00004 -0.00003 -0.00008 -0.00005 0.00001 -0.00001 0.00005 -0.00020 -0.00028 -0.00007 -0.00016 -0.00010 -0.00008 -0.00016 -0.00015 0.00006 0.00000 0.00011 0.00005 -0.00002 -0.00009 0.00006 0.00000 0.00007 0.00014 0.00006 0.00013 -0.00052 -0.00049 -0.00057 -0.00067 -0.00064 -0.00072 3.42538 3.44269 2.67386 2.71638 2.34396 2.83393 2.81324 2.80111 2.64755 2.64830 1.92262 2.84577 2.11952 2.09068 2.74816 2.63781 2.87246 2.12128 2.08952 2.72187 2.68442 2.66921 2.05799 2.68013 2.67562 2.08169 2.08572 2.11629 2.66223 2.07063 2.66437 2.07080 2.66852 2.65780 2.06690 2.69697 2.07060 2.07046 2.66078 2.65791 2.06423 2.84223 2.08664 2.07817 2.08281 2.05786 1.91779 1.93215 1.96800 1.90534 2.18919 2.18856 1.99973 1.92346 1.86000 1.90885 1.90456 1.86170 2.21079 2.21333 1.85822 1.99753 1.93030 1.86704 1.87994 1.91078 1.87479 1.87661 2.33110 2.07525 1.86790 2.27739 2.13780 1.91664 2.11174 2.25475 2.11956 2.09367 2.06923 1.91790 1.90426 1.97564 1.87844 1.89596 1.88903 2.07547 2.10220 2.10551 2.04817 2.12553 2.10947 2.08567 2.09836 2.09701 2.09441 2.08970 2.09907 2.11460 2.08957 2.07901 2.11502 2.08459 2.08356 2.08850 2.07065 2.12395 2.07864 2.07157 2.13297 2.04877 2.11065 2.12376 2.13705 1.90218 2.24393 1.91038 1.91546 1.92674 1.90313 1.88027 1.92735 -1.74605 1.46571 -0.00142 -3.13524 1.17998 -0.98149 -2.99499 -2.91805 1.20366 -0.80984 3.10207 0.97513 -1.06137 0.93763 -1.18931 3.05737 3.04514 0.98947 -1.11499 -1.08154 -3.13721 1.04152 -0.00548 3.12176 -3.13311 -0.00587 0.01017 -3.12172 3.13781 0.00591 1.42667 -1.76514 -2.68727 0.40410 -0.65678 2.43460 3.10660 -0.01125 0.00692 -3.11092 -3.11004 0.02083 -0.01044 3.12043 1.20150 -1.98146 -2.92744 0.17279 -0.89404 2.20619 -0.00092 -3.12958 3.12101 -0.00764 3.11607 -0.02936 0.00035 3.13811 -3.11775 0.01884 0.00758 -3.13902 0.03721 3.10869 -3.06357 0.00791 -3.10917 0.03654 -0.00776 3.13796 0.00660 -3.13719 -3.13114 0.00825 -0.00043 3.13813 -3.13707 0.00150 -0.05959 3.06741 -3.13055 -0.00356 -3.13945 0.00329 -0.00200 3.14073 -0.00670 3.13791 3.13708 -0.00149 3.12610 -0.01356 -0.00104 -3.14070 -3.13927 0.00037 0.00118 3.14082 -1.26902 2.92617 0.79781 1.88096 -0.20704 -2.33539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000013 0.002837 0.000770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.282308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 22 23 24 25 25 25 21 22 17 24 24 7 9 14 11 12 31 8 26 27 10 12 13 28 29 11 15 16 30 17 18 32 33 34 19 35 20 36 21 22 37 20 38 39 23 23 40 25 41 42 43 1.8126 1.8218 1.415 1.4376 1.2403 1.4996 1.4888 1.4823 1.401 1.4014 1.0174 1.5059 1.1216 1.1064 1.4543 1.3959 1.52 1.1225 1.1057 1.4404 1.4205 1.4125 1.089 1.4183 1.4159 1.1016 1.1037 1.1199 1.4088 1.0957 1.4099 1.0958 1.4121 1.4064 1.0938 1.4272 1.0957 1.0956 1.408 1.4065 1.0923 1.504 1.1042 1.0997 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 17 7 7 9 11 11 12 5 5 5 8 8 26 7 7 10 5 5 5 13 13 28 8 8 11 6 6 10 6 6 8 9 9 17 5 5 5 32 32 33 10 10 19 11 11 20 3 3 13 13 13 22 15 15 20 16 16 19 1 1 17 2 2 18 21 21 22 3 3 4 24 24 24 41 41 42 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 24 9 14 14 12 31 31 8 26 27 26 27 27 10 12 12 13 28 29 28 29 29 11 15 15 10 16 16 8 30 30 17 18 18 32 33 34 33 34 34 19 35 35 20 36 36 13 21 21 22 37 37 20 38 38 19 39 39 17 23 23 18 23 23 22 40 40 4 25 25 41 42 43 42 43 43 117.8904 109.8684 110.7059 112.7676 109.1682 125.4303 125.3963 114.5721 110.2036 106.577 109.365 109.1287 106.6664 126.6723 126.809 106.4703 114.4525 110.5956 106.9666 107.7134 109.4793 107.4241 107.52 133.5644 118.9024 107.0232 130.4845 122.487 109.815 120.9959 129.1862 121.4357 119.9627 118.5603 109.8879 109.1088 113.1982 107.6255 108.6281 108.231 118.9164 120.4487 120.6346 117.3523 121.784 120.863 119.5019 120.2271 120.1487 119.9997 119.7309 120.269 121.158 119.7224 119.1195 121.1814 119.4382 119.3802 119.6627 118.6394 121.6928 119.0975 118.6912 122.2112 117.3857 120.9336 121.6806 122.4423 108.9856 128.5702 109.4633 109.7486 110.3904 109.0389 107.7324 110.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 24 24 17 17 9 9 9 14 14 14 7 7 7 14 14 14 7 7 7 9 9 9 12 12 31 31 11 11 31 31 5 5 26 26 27 27 7 7 12 12 7 7 10 10 5 5 28 28 29 29 8 8 15 15 8 8 11 11 6 6 10 10 9 9 18 18 9 9 17 17 10 10 35 35 11 11 36 36 3 3 13 13 13 13 37 37 15 15 38 38 1 1 17 17 2 2 18 18 3 3 3 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 17 17 24 24 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 13 21 4 25 8 26 27 8 26 27 13 28 29 13 28 29 32 33 34 32 33 34 10 16 10 16 8 30 8 30 10 12 10 12 10 12 11 15 11 15 6 30 6 30 17 18 17 18 17 18 6 16 6 16 19 35 19 35 20 36 20 36 3 21 3 21 22 37 22 37 20 38 20 38 19 39 19 39 1 23 1 23 2 23 2 23 16 39 16 39 22 40 22 40 21 40 21 40 41 42 43 41 42 -100.0129 84.0006 -0.073 -179.62 67.5915 -56.2415 -171.6075 -167.2042 68.9629 -46.4031 177.7175 55.8513 -60.8343 53.7043 -68.1619 175.1526 174.4849 56.7029 -63.8739 -61.9647 -179.7467 59.6764 -0.297 178.8709 -179.5035 -0.3356 0.5508 -178.8831 179.7576 0.3238 81.692 -101.1851 -154.0288 23.0941 -37.6906 139.4323 177.973 -0.6449 0.3748 -178.2432 -178.1593 1.2146 -0.5653 178.8086 68.9024 -113.4679 -167.6687 9.961 -51.1554 126.4743 -0.0501 -179.2997 178.806 -0.4436 178.5196 -1.7026 0.0251 179.8029 -178.6206 1.0948 0.436 -179.8486 2.1179 178.1076 -175.5441 0.4456 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 359.12149999999974 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6.482639 5.080971 7.674537 6.484707 6.773670 6.026249 7.092009 6.168644 7.563077 2.510423 4.357671 9.489907 0.000000 9.634538 12.786026 7.098003 7.478406 7.102487 4.699033 6.531811 5.352855 7.747687 3.929618 3.409555 5.679266 8.680808 8.228198 3.452878 2.169520 8.386153 10.069796 2.184377 1.095641 9.545826 11.031211 10.828404 6.658239 5.398465 7.405221 6.452206 8.478746 7.056248 6.719606 5.075038 8.735886 7.975627 9.049685 4.356858 2.510603 10.484809 2.497904 0.000000 2.912700 2.932014 4.629826 5.172249 6.268386 9.610851 7.706168 8.332363 5.476128 8.980243 9.746231 8.781097 3.956659 6.160283 9.261533 10.681201 3.453273 3.456110 10.230963 10.891176 2.181066 2.187510 1.092333 5.348813 6.662787 7.985776 8.328973 5.902548 5.925916 8.761073 10.195183 5.247421 7.009755 6.452779 8.910172 11.370120 4.353396 10.637000 11.726374 0.000000 5.270095 8.622333 2.750115 3.104712 3.778620 4.609418 4.216956 3.749160 4.291114 3.050426 3.744537 4.610821 4.683685 4.795215 2.666648 4.088495 4.072202 6.087732 3.094075 3.781522 5.130789 6.817387 6.445428 2.141969 1.104193 5.283278 4.426710 5.340937 3.866549 5.501352 5.414967 4.875753 4.844131 5.815497 2.791556 4.973210 6.756339 3.492588 4.523577 7.301436 0.000000 4.915486 8.998389 3.340632 2.657758 4.830783 6.389979 5.525079 5.358358 5.453640 4.658651 5.439663 6.347432 5.467266 5.440337 3.892269 5.586613 4.555043 6.762384 4.065972 4.944042 5.244216 7.218794 6.587251 2.142248 1.099725 6.612416 5.531500 6.554845 5.264792 7.215548 7.196541 5.238847 5.334494 6.548943 3.653412 6.454923 7.564831 3.976764 5.445788 7.267902 1.794681 0.000000 4.159599 8.492537 2.550417 3.236752 4.931634 5.845864 5.680700 5.263257 5.065488 4.700258 5.135143 5.915326 4.967714 5.848576 4.420973 5.316110 3.919248 6.279575 4.608372 5.050730 4.573082 6.680570 5.978224 2.152207 1.102178 6.673594 6.021784 6.165077 4.609642 6.678646 6.492230 5.628581 6.060395 6.868961 4.531660 5.995142 7.143646 4.857656 5.573422 6.651557 1.781959 1.808383 0.000000 0.3333416 0.1051519 0.0903051 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= 279 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 94972 LenC2= 15933 LenP2D= 49074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 279 280 280 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1912.95547656124 -1912.97941816463 -0.023941603391 -1913.24279534767 -0.263377183041 -1912.35264406830 0.890151279371 -1913.31016823636 -0.957524168058 -1913.39170378300 -0.081535546642 -1913.39673103671 -0.005027253714 -1913.39701841524 -0.000287378526 -1913.39707244485 -0.000054029614 -1913.39708149346 -0.000009048606 -1913.39700556157 0.000075931886 -1913.39701398170 -0.000008420133 -1913.39701231724 0.000001664464 -1913.39701421985 -0.000001902609 -1913.39701428231 -0.000000062462 -1913.39701428354 -0.000000001225 -1913.39701428353 0.000000000003 -1913.39701428354 -0.000000000004 -1913.39701428 18 1.907104412767e+03 -9.437648344178e+03 3.148814721882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. 1.34399587e+00 8.59240817e-01 1.21477932e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003475383 -0.048464371 -0.003921624 -0.039316711 0.024827784 0.002617302 0.007484901 0.000167817 0.018674176 -0.022463638 0.009297896 -0.062709442 -0.004412472 0.017591107 -0.006399166 -0.009881774 0.001467268 -0.020278282 0.000922766 -0.005922392 -0.006540869 0.002772984 0.004492379 -0.000555697 0.013746764 -0.013491309 0.004422623 0.000899233 0.003422260 0.012312878 0.000063626 0.000717892 0.004261641 0.011600113 -0.007849556 0.001350754 0.000938411 0.000844706 0.001388772 -0.002029932 -0.018565377 -0.002709586 -0.010750348 0.009096810 -0.004690011 -0.007660697 0.010879966 0.014326918 -0.006259434 0.002756408 0.001723966 0.002293371 0.003941329 0.000301405 0.011655306 -0.009857540 -0.003815788 0.007327348 -0.010574915 -0.014019362 0.002972729 0.035145224 0.002879145 0.020348934 -0.013102576 -0.001205489 -0.004690261 -0.001920501 -0.000524931 0.021098140 -0.012842763 0.048676101 0.021461805 -0.006722786 -0.001081208 -0.004663707 0.001594604 0.001531709 -0.004277169 -0.001705341 0.005321531 -0.001657722 0.003827112 -0.003004188 -0.003904436 0.004877037 -0.004668663 -0.004353847 0.006454448 0.006112016 0.005334722 -0.000151074 0.014881078 0.000737338 0.005262812 -0.000393587 0.003217684 0.000802350 0.000296337 -0.003319007 0.010353957 0.002623490 -0.001791147 -0.000410264 -0.004649130 0.004765778 -0.002240769 0.005915980 0.000260474 0.002197180 0.000392287 0.000995290 -0.002274980 -0.004438145 0.003279539 -0.002680243 0.000483842 -0.001172498 -0.000379797 -0.000042163 -0.004217219 -0.002200681 -0.002075729 0.000121998 0.000566336 -0.002712688 -0.004001851 0.000772554 -0.000058201 0.062709442 0.012165747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1913.41805617646 -1913.41805794802 -0.000001771562 -1913.41821382547 -0.000155877451 -1913.41821719082 -0.000003365352 -1913.41821742757 -0.000000236751 -1913.41822076532 -0.000003337746 -1913.41822108894 -0.000000323620 -1913.41822109452 -0.000000005580 -1913.41822109472 -0.000000000205 -1913.41822109474 -0.000000000018 -1913.41822109476 -0.000000000020 -1913.41822109 11 1.905974504976e+03 -9.349729803447e+03 3.105495027912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 V V V V V V V V V V V V V V V V V V V V V V V -100.713081 -100.711206 -18.810456 -18.764550 -14.051172 -13.997108 -10.034554 -9.985093 -9.982586 -9.980549 -9.943996 -9.941620 -9.940489 -9.937403 -9.932767 -9.930630 -9.929973 -9.911882 -9.908278 -9.906458 -9.906321 -9.906299 -9.905093 -9.902018 -9.900254 -9.191940 -9.190197 -7.018024 -7.016069 -7.003868 -7.003390 -7.002160 -7.001833 -1.013730 -0.944095 -0.904670 -0.844712 -0.829923 -0.796734 -0.767874 -0.764748 -0.727596 -0.708724 -0.698463 -0.673444 -0.665289 -0.662815 -0.644435 -0.634245 -0.578601 -0.572572 -0.569446 -0.542917 -0.540548 -0.522816 -0.504307 -0.491127 -0.467719 -0.453726 -0.444837 -0.437270 -0.431555 -0.426840 -0.419730 -0.413322 -0.409446 -0.406025 -0.404845 -0.389743 -0.386628 -0.382988 -0.375533 -0.372055 -0.370096 -0.363998 -0.355168 -0.349128 -0.344327 -0.336938 -0.333022 -0.326600 -0.325461 -0.322939 -0.313220 -0.311834 -0.299574 -0.298582 -0.279598 -0.279224 -0.273910 -0.266347 -0.250463 -0.237885 -0.234891 -0.220641 -0.207492 -0.188279 -0.170467 -0.063274 -0.058098 -0.051834 -0.044844 -0.041572 -0.017203 -0.003385 0.009912 0.043055 0.062510 0.078979 0.081854 0.090574 0.095946 0.103224 0.107086 0.111999 0.115322 0.124830 0.130499 0.131803 0.133348 0.138704 0.142163 0.145026 0.148847 0.152292 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97485 1.00984 1.09187 0.92590 1.80363 1.78122 1.80245 0.22702 0.22901 0.22763 0.93702 0.64916 0.91618 0.95623 0.55113 0.96621 0.74384 1.22402 0.97468 1.01018 1.08938 0.92817 1.78736 1.79768 1.80243 0.22847 0.22764 0.22785 0.72794 0.85939 0.91366 0.66774 0.86283 0.97732 1.13236 0.85930 0.94674 0.90777 1.09374 1.21124 1.12688 0.29521 0.38461 0.32330 1.13254 0.85912 0.97821 0.85897 1.17732 1.08708 1.11189 0.35704 0.37678 0.27304 1.15948 0.83079 0.83779 0.75976 0.90880 1.17724 0.89798 0.08523 0.37392 0.04392 1.15912 0.83117 0.82587 0.72391 1.05260 1.05910 1.01095 0.26776 0.28564 0.19408 1.17431 0.81409 0.72596 0.70631 0.82825 0.87805 0.93683 0.06295 0.19338 0.21288 1.17428 0.81394 0.74563 0.37241 0.87179 0.86126 0.88602 -0.01483 -0.02039 -0.10198 1.17429 0.81407 0.72642 0.71551 0.87776 0.92127 0.84925 0.10438 0.18870 0.10948 1.17431 0.81380 0.74888 0.49282 0.85788 0.86332 0.90249 0.02632 0.08481 -0.07014 1.17433 0.81394 0.75940 0.31288 0.89904 0.84811 0.84557 0.02450 0.06101 0.02824 1.17436 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0.75367 0.78745 0.07415 0.11832 0.06875 1.17414 0.81427 0.72516 0.73587 0.87936 0.92123 0.95439 0.15322 0.19801 0.21037 0.51048 0.29967 0.51391 0.26406 0.51082 0.31334 0.51006 0.23434 0.51457 0.21426 0.49345 0.19926 0.51183 0.22347 0.51357 0.26116 0.50922 0.30967 0.51488 0.23645 0.51470 0.25732 0.51119 0.21835 0.51587 0.26018 0.51587 0.26031 0.50653 0.21111 0.49933 0.20172 0.50524 0.25698 0.50326 0.24721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.017174 -0.050581 -0.281145 -0.211981 -0.074919 -0.410189 -0.533027 0.411867 -0.481130 0.105502 0.232976 -0.423697 0.421548 -0.632292 -0.431515 -0.350764 0.346247 -0.415174 -0.254183 -0.218983 -0.259555 -0.106260 -0.255641 0.299713 -0.766026 0.189847 0.222033 0.175847 0.255599 0.271175 0.307290 0.264694 0.225272 0.181108 0.248669 0.227981 0.270456 0.223950 0.223820 0.282368 0.298955 0.237785 0.249535 0.00000 1.50160338e+00 8.92789439e-01 1.22641725e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8167 2.2692 3.1172 5.4253 -162.1021 -152.5639 -152.9897 -3.8822 7.7485 3.4557 -6.2168 3.3213 2.8955 -3.8822 7.7485 3.4557 270.6675 18.2625 18.1956 84.3695 -45.3674 39.1640 133.0000 32.7517 -0.3909 27.9304 -11621.8118 -2876.9078 -1094.2598 -53.6487 332.3871 -136.1762 -133.7701 171.8084 -148.0181 -2415.7761 -1974.7025 -666.2509 -10.1049 16.6264 3.6856 0 -1913.4182211 4.81E-9 2.475E-5 -4.6220615,2.4693373,2.1527242,-2.8862837,5.7608198,2.5692455 C01 [X(C19H18Cl2N2O2)] 1.5016034 0.8927894 1.2264173 @ 0.000003514 -0.000009315 -0.000000650 -0.000000746 -0.000001206 -0.000001597 -0.000017430 0.000012882 -0.000128850 -0.000035983 0.000013219 -0.000073850 -0.000025592 -0.000019699 0.000035829 -0.000011559 -0.000023432 -0.000000902 0.000016107 0.000016444 -0.000011075 -0.000012002 -0.000006174 -0.000012498 0.000012374 -0.000009733 -0.000043033 0.000024355 0.000012110 0.000007613 0.000006233 0.000020945 -0.000007419 0.000008495 0.000004981 -0.000001730 0.000001819 -0.000008015 -0.000011193 -0.000016024 0.000006991 -0.000005153 -0.000001301 -0.000013432 0.000000450 -0.000000319 -0.000008124 -0.000004829 0.000038682 -0.000018171 0.000011724 -0.000000184 -0.000013718 0.000001896 -0.000010458 0.000009720 -0.000003059 0.000000336 0.000007169 0.000018197 -0.000025015 0.000007609 -0.000005455 -0.000008955 0.000010202 -0.000003909 0.000041369 0.000005408 0.000003797 -0.000013474 0.000010652 0.000194052 0.000023838 -0.000031057 -0.000002344 0.000004691 0.000004458 -0.000001723 -0.000004772 -0.000016534 0.000007220 0.000000769 0.000007581 -0.000001767 -0.000004022 0.000010864 0.000003325 0.000009141 0.000008217 -0.000002676 -0.000008092 -0.000000186 0.000005479 -0.000001139 -0.000008486 0.000003605 0.000008063 -0.000002013 0.000009937 0.000004351 -0.000003127 0.000000823 -0.000001058 0.000002171 0.000002200 0.000000760 0.000004726 0.000003446 0.000001629 0.000004927 -0.000004769 0.000001715 -0.000002805 0.000006779 -0.000000839 0.000000161 0.000002619 -0.000005325 -0.000007296 -0.000004307 0.000001387 0.000008658 0.000006074 -0.000006074 0.000007577 0.000002279 0.000000734 0.000004853 0.000005440 359.12149999999974 AuxInfo=1/0/N:25,14,19,20,15,16,18,23,12,9,7,24,13,8,22,10,21,11,17,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClClOO1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s6s10;s6s8;s9;s5;s10;s11;s3s13;s13;s15;s16s19;s1s17;s2s18;s21s22;s3s4;s24;s7;s7;s9;s9;s12;s6;s14;s14;s14;s15;s16;s18;s19;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000240947 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12149999999974 0 1 AuxInfo=1/0/N:25,14,19,20,15,16,18,23,12,9,7,24,13,8,22,10,21,11,17,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClClOO1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s6s10;s6s8;s9;s5;s10;s11;s3s13;s13;s15;s16s19;s1s17;s2s18;s21s22;s3s4;s24;s7;s7;s9;s9;s12;s6;s14;s14;s14;s15;s16;s18;s19;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13980.inp" -scrdir="/scratch/" chk=000240947-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 000240947 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000066 0.087146 0.026065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.181710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2424.8420323321 302 696 302 98 98 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:25,14,19,20,15,16,18,23,12,9,7,24,13,8,22,10,21,11,17,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClClOO1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s6s10;s6s8;s9;s5;s10;s11;s3s13;s13;s15;s16s19;s1s17;s2s18;s21s22;s3s4;s24;s7;s7;s9;s9;s12;s6;s14;s14;s14;s15;s16;s18;s19;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551226 0.000000 3.043107 6.031721 0.000000 3.620716 6.631984 2.349113 0.000000 5.833229 6.267714 3.216467 3.474723 0.000000 8.531140 9.765251 5.581637 6.876339 4.624838 0.000000 7.214876 7.482221 4.389769 4.716281 1.499594 3.749695 0.000000 7.476860 8.364327 4.458406 5.218496 2.528776 2.288808 1.505917 0.000000 5.353407 5.326114 2.908961 4.002413 1.488832 4.643745 2.446013 3.049687 0.000000 7.664423 9.401418 4.651210 5.230383 3.427682 2.284540 2.645481 1.454264 4.115255 0.000000 8.332271 10.204664 5.366272 6.333634 4.603695 1.401034 3.798726 2.334670 4.959823 1.440364 0.000000 8.045307 8.656028 5.082447 6.288698 3.535022 1.401419 2.595208 1.395862 3.521306 2.283499 2.283907 0.000000 4.120355 4.116176 2.447508 3.573163 2.529945 5.938410 3.835118 4.464794 1.520021 5.339939 6.172514 4.939284 0.000000 6.116128 5.915359 4.038433 3.558569 1.482287 6.017406 2.453123 3.810992 2.474245 4.659673 5.946220 4.866508 2.964581 0.000000 7.687792 9.942424 4.849733 4.853956 3.873706 3.620683 3.337445 2.642011 4.859502 1.420536 2.463818 3.689032 5.888220 4.843420 0.000000 8.964065 11.390988 6.146348 7.011668 5.812587 2.554925 5.090526 3.687808 6.221270 2.501051 1.412487 3.669953 7.318914 7.115906 2.886082 0.000000 2.795169 4.619021 1.414997 2.772420 3.223639 6.314443 4.597833 5.002235 2.563332 5.537334 6.324914 5.560568 1.418279 3.712464 5.866115 7.273821 0.000000 4.617002 2.790856 3.729893 4.613463 3.570809 7.057358 4.788292 5.589518 2.542604 6.612790 7.434904 5.952049 1.415861 3.576506 7.206429 8.638935 2.436440 0.000000 8.357199 11.146191 5.682023 5.687744 5.226838 4.176894 4.725708 3.855357 6.121163 2.436799 2.798031 4.649294 7.063992 6.199383 1.408802 2.471508 6.862518 8.428804 0.000000 8.960778 11.810090 6.269112 6.706731 6.049566 3.767259 5.444230 4.258830 6.701824 2.834190 2.411032 4.641946 7.695256 7.201634 2.470240 1.409934 7.497038 9.068662 1.427165 0.000000 1.812577 4.085424 2.451155 3.342656 4.534293 7.664171 5.959088 6.414330 3.855729 6.911323 7.669785 6.941416 2.453037 4.753227 7.153593 8.547922 1.412123 2.804519 8.075061 8.717065 0.000000 4.075757 1.821753 4.210314 4.955807 4.777706 8.273308 6.098901 6.870040 3.835131 7.782919 8.590908 7.248536 2.444193 4.643175 8.269175 9.716240 2.797288 1.406450 9.420840 10.078859 2.404735 0.000000 2.777506 2.785194 3.749056 4.447449 5.204530 8.572259 6.627613 7.255505 4.383834 7.945992 8.727554 7.709104 2.864330 5.174114 8.280037 9.709442 2.462903 2.462774 9.297842 9.955813 1.408047 1.406504 0.000000 3.462708 6.877235 1.437627 1.240335 3.353068 5.992925 4.473630 4.637742 3.659460 4.541345 5.461412 5.561418 3.383050 3.932409 4.311886 6.088362 2.443797 4.636682 5.059367 5.890830 3.257326 5.088814 4.556359 0.000000 4.405520 8.290345 2.394934 2.475210 4.172257 5.615953 4.915008 4.665261 4.583828 4.115928 4.826434 5.533594 4.617089 4.987502 3.674366 5.136925 3.721030 5.960309 4.045842 4.765595 4.542377 6.479422 5.909143 1.504018 0.000000 7.860212 7.343946 5.151567 5.602251 2.160671 4.079542 1.121596 2.155429 2.675198 3.498838 4.443202 2.749488 4.100710 2.792085 4.344754 5.804444 5.123426 4.781857 5.703538 6.313622 6.434453 6.162877 6.904893 5.410387 5.959916 0.000000 7.744571 8.157316 4.991926 4.825498 2.102262 4.361348 1.106361 2.140968 3.377993 2.831025 4.141417 3.381162 4.618490 2.547876 3.111103 5.286894 5.272218 5.546396 4.490772 5.404499 6.585703 6.798215 7.279117 4.765842 5.124435 1.787116 0.000000 6.224752 5.173042 3.985872 5.029271 2.156949 4.895899 2.675357 3.399032 1.122512 4.691120 5.450489 3.618529 2.146803 2.818198 5.582237 6.799195 3.449993 2.581170 6.886583 7.407079 4.591123 3.981074 4.833139 4.771183 5.694028 2.411333 3.640118 0.000000 5.441352 6.029798 2.751665 4.323649 2.097621 3.800360 2.653580 2.655383 1.105716 3.599494 4.191797 2.855440 2.157313 3.399431 4.514056 5.420675 2.806651 3.293947 5.653169 6.032833 4.146021 4.479458 4.855935 3.665432 4.287599 2.996838 3.677308 1.796096 0.000000 8.354688 8.325054 5.528254 6.873476 3.872041 2.172993 3.008120 2.248428 3.550218 3.353007 3.310658 1.089040 4.950204 5.101300 4.740060 4.652563 5.769965 5.752908 5.736870 5.701535 7.096777 7.076767 7.694164 6.191291 6.342035 2.763244 3.906040 3.329553 2.963470 0.000000 9.142287 10.309246 6.289517 7.758922 5.532189 1.017404 4.680792 3.265180 5.380223 3.269209 2.156542 2.156577 6.623492 6.935997 4.549945 2.918217 6.999588 7.678994 4.935192 4.281465 8.302061 8.869391 9.178057 6.814314 6.391963 4.885941 5.331488 5.542497 4.468689 2.553688 0.000000 5.289453 5.248908 3.679686 2.956356 2.126398 6.740542 3.410608 4.627539 2.746144 5.364767 6.625706 5.650403 2.629008 1.101575 5.443340 7.729883 3.148345 3.128235 6.721927 7.750049 3.959953 3.938657 4.326154 3.545499 4.820621 3.803448 3.558966 3.238491 3.706935 5.883806 7.641921 0.000000 6.734157 6.897778 4.636086 3.700095 2.118145 6.277935 2.661598 3.999233 3.419218 4.620502 6.011034 5.223291 3.981089 1.103725 4.534879 7.079463 4.535881 4.652262 5.850387 6.988419 5.555872 5.644570 6.068180 4.203621 5.079995 3.138548 2.274068 3.800700 4.205573 5.601644 7.250475 1.779880 0.000000 6.846964 5.674000 4.894881 4.606739 2.181543 6.402692 2.788536 4.247002 2.786624 5.311767 6.527017 5.121509 3.321127 1.119894 5.662411 7.786688 4.356771 3.550502 7.055356 7.993876 5.317455 4.682397 5.482248 4.971443 6.052642 2.664094 2.943156 2.670866 3.800059 5.142209 7.262503 1.804367 1.801603 0.000000 7.439526 9.568289 4.738756 4.263084 3.504840 4.474462 3.155098 2.980196 4.722559 2.190007 3.464670 4.253456 5.647923 4.189991 1.095729 3.981764 5.635355 6.909124 2.181404 3.464563 6.871493 7.931305 7.948012 3.988669 3.594533 4.207629 2.676431 5.466610 4.622317 5.218379 5.454101 4.753441 3.708587 5.065299 0.000000 9.634930 12.081265 6.898681 7.954183 6.732280 2.902447 5.993865 4.528797 6.989648 3.499018 2.196924 4.221551 8.072657 8.084810 3.981887 1.095818 8.021716 9.364435 3.467289 2.184925 9.262899 10.427620 10.415104 6.961903 5.970856 6.612976 6.267555 7.508885 6.100960 5.074860 2.878976 8.694720 8.107867 8.712099 5.077553 0.000000 5.710679 2.916400 4.617836 5.436608 3.749654 7.125381 4.733781 5.638846 2.742425 6.826160 7.639165 5.905276 2.176455 3.647295 7.528586 8.929317 3.430797 1.093755 8.820518 9.443478 3.898213 2.173752 3.447801 5.485436 6.761108 4.474135 5.499667 2.316541 3.567569 5.546838 7.716316 3.434775 4.732647 3.289142 7.236992 9.640393 0.000000 8.634893 11.698730 6.174512 5.816971 5.850400 5.271547 5.467217 4.789162 6.857258 3.432482 3.893514 5.691253 7.686454 6.649478 2.171633 3.452341 7.376335 9.046789 1.095716 2.181596 8.502283 9.963616 9.753118 5.330384 4.248913 6.482639 5.080970 7.674537 6.484707 6.773670 6.026250 7.092009 6.168643 7.563076 2.510423 4.357671 9.489907 0.000000 9.634538 12.786025 7.098003 7.478405 7.102486 4.699033 6.531811 5.352854 7.747687 3.929617 3.409555 5.679266 8.680807 8.228197 3.452878 2.169519 8.386152 10.069795 2.184377 1.095640 9.545827 11.031210 10.828404 6.658238 5.398465 7.405221 6.452205 8.478746 7.056247 6.719606 5.075038 8.735886 7.975627 9.049684 4.356858 2.510602 10.484809 2.497904 0.000000 2.912700 2.932014 4.629825 5.172248 6.268386 9.610851 7.706168 8.332362 5.476127 8.980243 9.746230 8.781097 3.956659 6.160283 9.261533 10.681201 3.453272 3.456110 10.230962 10.891175 2.181065 2.187510 1.092333 5.348812 6.662786 7.985776 8.328973 5.902547 5.925916 8.761073 10.195183 5.247421 7.009755 6.452778 8.910171 11.370120 4.353395 10.637000 11.726373 0.000000 5.270096 8.622333 2.750115 3.104712 3.778620 4.609418 4.216957 3.749160 4.291114 3.050427 3.744537 4.610821 4.683685 4.795215 2.666648 4.088495 4.072203 6.087732 3.094075 3.781522 5.130790 6.817387 6.445429 2.141969 1.104194 5.283278 4.426710 5.340937 3.866549 5.501352 5.414968 4.875753 4.844131 5.815497 2.791556 4.973210 6.756339 3.492588 4.523577 7.301436 0.000000 4.915486 8.998388 3.340632 2.657758 4.830784 6.389979 5.525080 5.358358 5.453639 4.658651 5.439663 6.347432 5.467266 5.440337 3.892270 5.586613 4.555043 6.762383 4.065972 4.944042 5.244216 7.218793 6.587251 2.142247 1.099725 6.612416 5.531500 6.554845 5.264793 7.215548 7.196542 5.238847 5.334493 6.548942 3.653411 6.454923 7.564831 3.976764 5.445789 7.267901 1.794681 0.000000 4.159599 8.492536 2.550417 3.236751 4.931634 5.845864 5.680700 5.263258 5.065488 4.700259 5.135143 5.915327 4.967714 5.848577 4.420974 5.316111 3.919248 6.279574 4.608373 5.050730 4.573082 6.680570 5.978224 2.152207 1.102178 6.673594 6.021784 6.165077 4.609643 6.678646 6.492231 5.628581 6.060395 6.868960 4.531660 5.995143 7.143646 4.857656 5.573422 6.651556 1.781959 1.808382 0.000000 C19H18Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:25,14,19,20,15,16,18,23,12,9,7,24,13,8,22,10,21,11,17,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:43ClClOO1NNCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s8;s6s10;s6s8;s9;s5;s10;s11;s3s13;s13;s15;s16s19;s1s17;s2s18;s21s22;s3s4;s24;s7;s7;s9;s9;s12;s6;s14;s14;s14;s15;s16;s18;s19;s20;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333416 0.1051519 0.0903051 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= 18915 NPrTT= 94972 LenC2= 15933 LenP2D= 49074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.75D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 279 279 280 280 280 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1912.99245070582 -1912.94272304299 0.049727662831 -1913.23400285123 -0.291279808235 -1913.14871284776 0.085290003466 -1913.39660919262 -0.247896344858 -1913.41343733890 -0.016828146282 -1913.41748156496 -0.004044226062 -1913.41798428028 -0.000502715317 -1913.41801550109 -0.000031220808 -1913.41811816383 -0.000102662743 -1913.41812319642 -0.000005032594 -1913.41812071936 0.000002477065 -1913.41812666708 -0.000005947719 -1913.41812689791 -0.000000230833 -1913.41812691494 -0.000000017033 -1913.41812691590 -0.000000000954 -1913.41812691592 -0.000000000017 -1913.41812691602 -0.000000000104 -1913.41812692 18 1.905975204675e+03 -9.349730594411e+03 3.105495230488e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.76D+02 8.86D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.22D+02 2.05D+00. 129 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.21D-01 8.99D-02. 129 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 7.00D-04 2.62D-03. 101 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.61D-07 2.97D-05. 14 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.61D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.14D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.769 47.377 250.981 -10.484 12.047 177.112 484.122 105.371 497.352 -36.531 50.669 368.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7605.900S 2018-01-22T00:38:52.000+01:00 -100.71310 -100.71120 -18.81047 -18.76454 -14.05117 -13.99704 -10.03454 -9.98509 -9.98259 -9.98056 -9.94399 -9.94163 -9.94048 -9.93741 -9.93276 -9.93064 -9.92993 -9.91188 -9.90827 -9.90644 -9.90632 -9.90628 -9.90509 -9.90202 -9.90026 -9.19196 -9.19020 -7.01804 -7.01607 -7.00389 -7.00341 -7.00216 -7.00183 -1.01374 -0.94410 -0.90466 -0.84469 -0.82992 -0.79674 -0.76788 -0.76475 -0.72759 -0.70873 -0.69847 -0.67344 -0.66529 -0.66281 -0.64443 -0.63423 -0.57860 -0.57258 -0.56944 -0.54292 -0.54054 -0.52281 -0.50430 -0.49112 -0.46772 -0.45373 -0.44483 -0.43727 -0.43155 -0.42683 -0.41973 -0.41331 -0.40944 -0.40603 -0.40485 -0.38974 -0.38663 -0.38299 -0.37553 -0.37206 -0.37010 -0.36400 -0.35517 -0.34913 -0.34433 -0.33694 -0.33302 -0.32660 -0.32546 -0.32294 -0.31322 -0.31184 -0.29957 -0.29858 -0.27961 -0.27923 -0.27393 -0.26636 -0.25046 -0.23789 -0.23489 -0.22064 -0.20749 -0.18827 -0.17043 -0.06328 -0.05810 -0.05184 -0.04485 -0.04158 -0.01720 -0.00339 0.00992 0.04306 0.06251 0.07898 0.08186 0.09059 0.09595 0.10323 0.10709 0.11200 0.11532 0.12483 0.13050 0.13183 0.13336 0.13872 0.14217 0.14503 0.14885 0.15231 0.15573 0.16263 0.16440 0.16905 0.17659 0.18159 0.18729 0.19017 0.19547 0.20215 0.21028 0.21823 0.22340 0.22632 0.23810 0.23990 0.24222 0.24794 0.25418 0.26093 0.27057 0.27234 0.27468 0.28239 0.28962 0.29350 0.30486 0.31103 0.31738 0.32640 0.33092 0.33186 0.33804 0.34350 0.34432 0.34939 0.35290 0.35902 0.36148 0.36434 0.37207 0.37954 0.38094 0.38388 0.38559 0.39491 0.39853 0.40136 0.40357 0.40604 0.41535 0.42286 0.42800 0.43900 0.45029 0.45405 0.45600 0.46740 0.47379 0.48055 0.49040 0.49821 0.50424 0.50899 0.51759 0.53182 0.53552 0.54707 0.55511 0.55889 0.57412 0.57510 0.58182 0.59612 0.60390 0.61316 0.61959 0.62425 0.63677 0.64021 0.65122 0.67098 0.68363 0.69366 0.69616 0.70247 0.70732 0.73059 0.74783 0.75008 0.77168 0.78508 0.79238 0.80844 0.82200 0.82522 0.82978 0.84542 0.85588 0.87152 0.87863 0.89758 0.90629 0.91173 0.92174 0.93481 0.94023 0.94808 0.95790 0.96872 0.97701 0.99663 0.99863 1.00721 1.02379 1.03688 1.04658 1.07359 1.09121 1.10702 1.11562 1.12993 1.14044 1.15528 1.15981 1.16868 1.19302 1.20435 1.20942 1.21827 1.23715 1.26000 1.28010 1.30071 1.32840 1.34403 1.35148 1.40678 1.44556 1.46065 1.48190 1.58390 1.69071 1.77578 5.86671 5.88127 5.89647 5.90290 5.90704 5.92125 8.78582 8.86180 22.28258 22.32777 22.37601 22.49791 22.50684 22.56369 22.56586 22.57421 22.58050 22.62891 22.63126 22.65136 22.65759 22.66474 22.67617 22.68364 22.74920 22.77297 22.79679 31.48879 31.53749 41.53496 41.55472 217.68235 217.77424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.017185 -0.050557 -0.281326 -0.212238 -0.074927 -0.409961 -0.532710 0.411975 -0.481184 0.106011 0.232538 -0.423872 0.421154 -0.632114 -0.431668 -0.350754 0.346838 -0.415239 -0.254229 -0.218929 -0.259742 -0.106300 -0.255567 0.300150 -0.765981 0.189708 0.221908 0.175771 0.255611 0.271183 0.307267 0.264582 0.225220 0.181064 0.248684 0.227990 0.270464 0.223965 0.223785 0.282348 0.298940 0.237791 0.249534 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 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.017185 -0.050557 -0.281326 -0.212238 -0.074927 -0.102694 -0.121094 0.411975 -0.049802 0.106011 0.232538 -0.152689 0.421154 0.038752 -0.182984 -0.122764 0.346838 -0.144775 -0.030264 0.004856 -0.259742 -0.106300 0.026781 0.300150 0.020284 0.00000 1.50833596e+00 -1.08955037e+00 -1.04491610e+00 3.05769155e+02 4.73773805e+01 2.50981397e+02 -1.04841986e+01 1.20472064e+01 1.77112355e+02 -10.6600 -7.9920 -5.5805 -0.1710 -0.0014 -0.0011 -0.0008 21.4173 29.4037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.4599 21.3083 29.3900 44.8033 51.8966 66.8564 73.2705 83.6882 96.2806 108.4859 137.3329 145.4248 162.9659 181.5501 204.3434 217.5198 219.2897 242.2887 247.2705 278.2879 284.4230 301.8803 331.7897 350.9230 360.0233 390.7853 421.7705 424.9204 448.5148 453.7654 503.9235 517.3710 521.2298 537.6341 541.7659 558.1162 575.7517 586.9686 592.4552 625.1612 644.3202 684.4065 737.6140 748.2375 752.5981 753.2652 774.9762 782.9257 804.3275 825.6151 854.1194 856.6141 860.7144 866.9280 880.8678 908.7830 936.2016 961.0773 974.5295 976.1690 987.4977 997.4801 1010.5329 1040.4117 1067.3443 1085.6240 1096.6227 1111.6490 1118.8128 1133.3324 1137.1657 1166.8070 1168.9971 1176.2324 1200.7508 1225.7364 1237.5131 1243.6682 1260.2625 1264.4102 1298.1362 1349.1344 1359.4645 1361.5318 1368.3140 1384.4722 1392.0460 1396.6438 1421.6434 1434.0518 1438.0833 1451.7364 1455.8677 1458.1198 1461.7046 1462.7237 1472.3318 1474.6353 1482.8552 1560.6253 1568.9306 1586.6367 1592.2146 1631.8384 1694.8674 2823.9908 2835.2405 2861.0982 3007.0131 3020.0297 3024.2148 3041.7214 3098.8818 3101.1062 3124.9040 3132.7731 3140.5207 3146.2713 3161.7787 3163.3686 3186.7478 3217.3588 3611.4052 5.8217 5.0435 7.3105 7.6401 5.4241 6.8751 5.2210 3.9707 3.4476 1.1717 5.1109 6.7271 7.5519 10.2524 1.3767 3.9017 3.9969 4.1099 2.3056 6.2746 3.0476 6.7415 2.7873 4.1430 3.8187 6.1947 4.5699 3.2479 4.0900 3.2359 4.1751 1.4073 2.8903 5.6633 5.3950 4.1471 3.2268 4.0000 4.8330 4.3639 4.0506 5.6040 3.8753 6.1196 1.7739 2.7893 3.4859 7.4013 2.2848 2.3752 6.6484 1.4825 1.4212 5.1789 1.5644 4.4630 1.3786 2.0271 1.2955 1.7520 2.1953 2.5854 2.1217 1.6367 3.5081 2.0071 1.5915 1.3944 2.4284 1.6514 2.7035 1.1376 3.0738 1.6807 1.9312 1.5013 2.0070 2.5664 1.4647 1.4106 2.0948 1.6764 1.5343 1.4976 6.9563 1.2418 4.9408 3.4731 2.3265 1.3169 2.5031 1.0554 1.0601 3.0949 1.1785 1.0938 1.0782 1.0647 2.9787 6.0666 7.8763 6.1278 8.7728 6.9057 10.5019 1.0720 1.0698 1.0579 1.0371 1.0867 1.0851 1.0735 1.0957 1.1003 1.0849 1.0892 1.1017 1.0954 1.0926 1.1001 1.0936 1.0983 1.0810 0.0000 0.0013 0.0037 0.0090 0.0086 0.0181 0.0165 0.0164 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