Gaussian 09 GINC-KIMIK2067 CBGUSER 000257742 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.9596219999999 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4524.inp" -scrdir="/scratch/" chk=000257742.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257742 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 35 35 31 31 16 16 16 16 16 16 14 14 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 2 2 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 (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 1 2 3 3 3 3 4 4 4 4 5 6 7 8 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 20 21 5 6 9 11 7 8 10 12 14 15 16 17 18 30 19 31 14 15 16 17 22 23 24 25 26 27 28 29 20 32 33 21 34 35 36 37 38 39 1.7883 1.7883 1.6626 1.6506 1.4649 1.7577 1.6626 1.6506 1.4649 1.7577 1.4355 1.4417 1.4355 1.4417 1.4919 1.0385 1.4919 1.0385 1.5476 1.5462 1.5476 1.5462 1.1109 1.1091 1.1066 1.1144 1.1109 1.1091 1.1066 1.1144 1.5325 1.1193 1.1169 1.5325 1.1193 1.1169 1.1061 1.1055 1.1061 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 7 7 7 8 8 10 3 3 4 4 3 3 18 4 4 19 14 14 14 15 15 16 5 5 5 13 13 22 6 6 6 13 13 24 7 7 7 13 13 26 8 8 8 13 13 28 11 11 11 20 20 32 12 12 12 21 21 34 1 1 1 18 18 36 2 2 2 19 19 38 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 9 11 9 11 11 8 10 12 10 12 12 14 15 16 17 18 30 30 19 31 31 15 16 17 16 17 17 13 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 20 32 33 32 33 33 21 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 104.5431 112.5218 102.128 113.7719 103.8666 118.4402 104.543 112.5218 102.1281 113.772 103.8666 118.4402 115.6465 116.7309 115.6465 116.7309 113.4686 115.6917 110.712 113.4687 115.6918 110.712 110.1723 107.4 109.4314 109.4313 110.1898 110.1724 112.3058 101.886 109.7724 111.8887 111.8106 108.7013 112.4769 109.5849 101.4171 112.2813 111.4277 109.0964 112.3058 101.8861 109.7724 111.8887 111.8106 108.7013 112.4768 109.5849 101.4171 112.2813 111.4278 109.0963 107.4389 111.0395 113.0999 109.2728 109.8985 106.065 107.4389 111.0393 113.0999 109.2729 109.8985 106.065 108.1556 108.133 107.9157 111.8918 112.4188 108.1693 108.1555 108.1331 107.9157 111.8918 112.4188 108.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 11 5 9 11 5 5 6 6 9 9 8 10 12 7 10 12 7 7 8 8 10 10 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 30 30 30 4 4 4 31 31 31 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 15 15 15 18 30 18 30 18 30 16 16 16 17 17 17 19 31 19 31 19 31 13 22 23 13 24 25 13 26 27 13 28 29 20 32 33 20 32 33 21 34 35 21 34 35 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 47.0073 170.9521 -60.9914 -45.9329 -169.0715 60.7818 166.5999 -63.8513 58.0821 -172.369 -69.2102 60.3387 47.0074 170.9522 -60.9913 -45.933 -169.0716 60.7817 166.5993 -63.8518 58.0817 -172.3695 -69.2107 60.3381 -56.4461 -176.3228 68.5993 54.0789 -71.5635 173.2157 -56.4462 -176.323 68.5991 54.079 -71.5634 173.2158 -155.8808 -36.4409 82.6638 72.0952 -168.4649 -49.3602 -155.8819 -36.442 82.6627 72.094 -168.466 -49.3614 58.4179 172.293 -65.5007 177.5315 -68.5934 53.6129 -62.8804 50.9947 173.201 -56.812 67.3519 -169.9224 -174.6793 -50.5155 72.2102 64.0329 -171.8032 -49.0775 177.5315 -68.5933 53.613 -62.8804 50.9947 173.2011 58.4179 172.293 -65.5006 -174.6793 -50.5155 72.2102 64.0329 -171.8032 -49.0776 -56.812 67.3519 -169.9225 178.8257 59.8293 -62.1297 58.2627 -60.7337 177.3072 -57.7351 -176.7315 61.3095 178.8245 59.828 -62.1311 58.2615 -60.7349 177.306 -57.7363 -176.7328 61.3082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 234 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 39 39 39 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= 76736 LenC2= 12791 LenP2D= 38244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.72D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00301 0.00335 0.00350 0.00476 0.00589 0.00678 0.00916 0.01111 0.01129 0.01327 0.01384 0.02036 0.02566 0.03938 0.04099 0.04426 0.04433 0.04465 0.04640 0.05001 0.05356 0.05365 0.05432 0.05485 0.05511 0.05665 0.05733 0.05745 0.05748 0.05796 0.06187 0.07356 0.08470 0.08700 0.08738 0.08772 0.08845 0.09154 0.10384 0.11639 0.11724 0.11797 0.11838 0.12036 0.12336 0.12389 0.13053 0.13722 0.13739 0.13884 0.13940 0.14144 0.14472 0.15182 0.15458 0.15799 0.16000 0.16000 0.16071 0.16304 0.18721 0.19413 0.19897 0.20336 0.21449 0.21880 0.22122 0.22290 0.22356 0.22416 0.25394 0.27025 0.27057 0.27340 0.27405 0.27894 0.28293 0.29083 0.29190 0.29756 0.31636 0.31716 0.31878 0.31887 0.32133 0.32224 0.32503 0.32532 0.32694 0.32717 0.32964 0.32971 0.33016 0.33028 0.33079 0.33081 0.33239 0.33546 0.34721 0.37860 0.37999 0.39267 0.39853 0.40316 0.41180 0.41409 0.41520 0.41994 0.73366 0.89601 RFO step: Lambda=-7.49001281D-08. 1 2 0.00123621 0.00000073 0.00000047 0.00000023 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 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 3.56252 3.56252 3.30683 3.28647 2.98068 3.29482 3.30683 3.28647 2.98068 3.29482 2.80384 2.81157 2.80384 2.81157 2.80579 1.93829 2.80579 1.93829 2.93672 2.93305 2.93672 2.93305 2.08647 2.09633 2.09544 2.07889 2.08647 2.09633 2.09544 2.07889 2.90023 2.08578 2.09044 2.90023 2.08578 2.09044 2.07779 2.08062 2.07779 2.08062 1.81640 1.97481 1.76137 1.96116 1.80351 2.11304 1.81640 1.97480 1.76138 1.96116 1.80350 2.11304 2.03394 2.04994 2.03394 2.04995 2.11823 2.00273 2.01920 2.11824 2.00273 2.01920 1.92025 1.84881 1.91334 1.91334 1.94545 1.92024 1.97344 1.80930 1.90983 1.94862 1.91098 1.90888 1.95649 1.91215 1.81069 1.91607 1.94974 1.91616 1.97344 1.80930 1.90983 1.94862 1.91098 1.90888 1.95649 1.91215 1.81069 1.91607 1.94974 1.91617 1.89711 1.90121 1.95088 1.91447 1.92453 1.87534 1.89711 1.90121 1.95088 1.91447 1.92453 1.87534 1.90596 1.85762 1.84533 1.95453 1.96255 1.93136 1.90596 1.85762 1.84533 1.95453 1.96255 1.93136 0.67206 2.80596 -1.19348 -0.68226 -2.82514 1.15167 2.93225 -0.78273 1.05655 -2.65844 -1.15694 1.41126 0.67205 2.80596 -1.19348 -0.68225 -2.82512 1.15169 2.93218 -0.78281 1.05647 -2.65852 -1.15701 1.41119 -0.92726 -3.04047 1.20775 0.93517 -1.19647 3.04157 -0.92727 -3.04047 1.20774 0.93517 -1.19647 3.04157 -2.40749 -0.32216 1.74747 1.31254 -2.88531 -0.81569 -2.40755 -0.32222 1.74741 1.31247 -2.88538 -0.81576 1.09286 3.12519 -1.04150 -3.12369 -1.09137 1.02513 -1.05249 0.97984 3.09633 -1.08531 1.04409 -3.10914 -3.11177 -0.98237 1.14758 1.04106 -3.11272 -0.98277 -3.12367 -1.09135 1.02515 -1.05246 0.97986 3.09636 1.09288 3.12520 -1.04148 -3.11178 -0.98238 1.14757 1.04105 -3.11274 -0.98279 -1.08531 1.04408 -3.10915 -3.09933 1.13090 -1.05673 1.10682 -0.94614 -3.13376 -0.95514 -3.00810 1.08746 -3.09933 1.13089 -1.05673 1.10682 -0.94615 -3.13377 -0.95515 -3.00811 1.08745 0.00000 0.00000 0.00005 0.00003 -0.00013 -0.00002 0.00005 0.00003 -0.00013 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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0.00006 0.00012 0.00010 0.00007 0.00003 0.00007 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00000 0.00007 0.00005 0.00006 0.00012 0.00010 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00007 0.00003 0.00007 0.00025 0.00025 0.00027 0.00034 0.00034 0.00036 0.00036 0.00036 0.00038 0.00025 0.00025 0.00027 0.00034 0.00034 0.00036 0.00036 0.00036 0.00038 0.00009 0.00009 0.00021 0.00016 -0.00027 -0.00012 0.00021 0.00016 -0.00027 -0.00012 0.00012 0.00016 0.00012 0.00016 0.00004 0.00001 0.00004 0.00001 0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00008 0.00002 0.00001 -0.00008 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00015 0.00004 -0.00001 0.00002 0.00007 -0.00001 -0.00014 0.00004 -0.00001 0.00002 0.00007 0.00000 -0.00020 -0.00015 -0.00021 -0.00015 0.00008 0.00006 0.00002 0.00008 0.00006 0.00002 0.00007 -0.00003 -0.00004 -0.00004 -0.00003 0.00007 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00004 -0.00004 0.00008 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00004 -0.00004 0.00008 -0.00002 0.00004 -0.00002 -0.00005 0.00011 -0.00008 0.00000 0.00004 -0.00002 -0.00005 0.00011 -0.00008 0.00000 0.00004 -0.00003 0.00004 -0.00010 -0.00003 0.00009 0.00003 -0.00003 0.00004 -0.00010 -0.00003 0.00009 0.00003 0.00074 0.00069 0.00071 -0.00069 -0.00066 -0.00072 0.00012 0.00041 0.00026 0.00055 0.00017 0.00046 0.00074 0.00069 0.00071 -0.00069 -0.00066 -0.00072 0.00012 0.00041 0.00026 0.00055 0.00017 0.00046 -0.00042 -0.00041 -0.00045 0.00031 0.00026 0.00025 -0.00042 -0.00041 -0.00045 0.00031 0.00026 0.00025 -0.00171 -0.00185 -0.00177 -0.00202 -0.00215 -0.00207 -0.00172 -0.00186 -0.00178 -0.00203 -0.00216 -0.00208 0.00000 -0.00002 0.00004 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00006 0.00008 0.00007 0.00017 0.00010 0.00009 0.00018 0.00006 0.00004 0.00014 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00006 0.00000 -0.00002 0.00004 0.00010 0.00009 0.00019 0.00006 0.00004 0.00014 0.00008 0.00007 0.00017 -0.00020 -0.00021 -0.00029 -0.00008 -0.00009 -0.00017 -0.00007 -0.00009 -0.00017 -0.00020 -0.00021 -0.00029 -0.00008 -0.00009 -0.00017 -0.00007 -0.00009 -0.00017 3.56261 3.56261 3.30704 3.28663 2.98041 3.29469 3.30704 3.28663 2.98041 3.29469 2.80395 2.81173 2.80395 2.81173 2.80583 1.93829 2.80583 1.93829 2.93673 2.93300 2.93673 2.93300 2.08647 2.09631 2.09542 2.07888 2.08647 2.09631 2.09542 2.07888 2.90015 2.08580 2.09045 2.90015 2.08580 2.09045 2.07778 2.08063 2.07778 2.08063 1.81626 1.97485 1.76137 1.96118 1.80357 2.11303 1.81626 1.97484 1.76137 1.96119 1.80357 2.11303 2.03374 2.04979 2.03373 2.04979 2.11831 2.00279 2.01922 2.11832 2.00279 2.01921 1.92032 1.84878 1.91330 1.91330 1.94542 1.92031 1.97341 1.80930 1.90981 1.94863 1.91098 1.90892 1.95647 1.91210 1.81065 1.91615 1.94972 1.91621 1.97341 1.80930 1.90981 1.94863 1.91098 1.90893 1.95647 1.91210 1.81065 1.91614 1.94973 1.91621 1.89709 1.90116 1.95099 1.91439 1.92453 1.87538 1.89709 1.90116 1.95099 1.91440 1.92453 1.87538 1.90593 1.85766 1.84523 1.95449 1.96264 1.93139 1.90593 1.85767 1.84523 1.95449 1.96264 1.93139 0.67280 2.80666 -1.19277 -0.68295 -2.82580 1.15095 2.93238 -0.78232 1.05681 -2.65789 -1.15676 1.41172 0.67279 2.80665 -1.19277 -0.68294 -2.82578 1.15096 2.93230 -0.78240 1.05673 -2.65797 -1.15684 1.41164 -0.92768 -3.04088 1.20729 0.93548 -1.19621 3.04182 -0.92769 -3.04088 1.20728 0.93548 -1.19621 3.04182 -2.40921 -0.32400 1.74570 1.31052 -2.88747 -0.81777 -2.40928 -0.32408 1.74563 1.31044 -2.88754 -0.81784 1.09287 3.12517 -1.04146 -3.12372 -1.09141 1.02514 -1.05246 0.97984 3.09640 -1.08522 1.04416 -3.10898 -3.11167 -0.98228 1.14776 1.04112 -3.11268 -0.98263 -3.12370 -1.09140 1.02516 -1.05244 0.97986 3.09642 1.09288 3.12518 -1.04144 -3.11168 -0.98229 1.14776 1.04111 -3.11270 -0.98265 -1.08523 1.04415 -3.10898 -3.09952 1.13069 -1.05702 1.10675 -0.94623 -3.13393 -0.95522 -3.00819 1.08729 -3.09953 1.13068 -1.05702 1.10674 -0.94623 -3.13394 -0.95522 -3.00820 1.08728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000015 0.005683 0.001236 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.080555e-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 1 2 3 3 3 3 4 4 4 4 5 6 7 8 11 11 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 20 21 5 6 9 11 7 8 10 12 14 15 16 17 18 30 19 31 14 15 16 17 22 23 24 25 26 27 28 29 20 32 33 21 34 35 36 37 38 39 1.8852 1.8852 1.7499 1.7391 1.5773 1.7435 1.7499 1.7391 1.5773 1.7435 1.4837 1.4878 1.4837 1.4878 1.4848 1.0257 1.4848 1.0257 1.554 1.5521 1.554 1.5521 1.1041 1.1093 1.1089 1.1001 1.1041 1.1093 1.1089 1.1001 1.5347 1.1037 1.1062 1.5347 1.1037 1.1062 1.0995 1.101 1.0995 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 9 7 7 7 8 8 10 3 3 4 4 3 3 18 4 4 19 14 14 14 15 15 16 5 5 5 13 13 22 6 6 6 13 13 24 7 7 7 13 13 26 8 8 8 13 13 28 11 11 11 20 20 32 12 12 12 21 21 34 1 1 1 18 18 36 2 2 2 19 19 38 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 9 11 9 11 11 8 10 12 10 12 12 14 15 16 17 18 30 30 19 31 31 15 16 17 16 17 17 13 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 13 28 29 28 29 29 20 32 33 32 33 33 21 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 104.0721 113.1482 100.9192 112.3663 103.3333 121.0681 104.0722 113.1478 100.9196 112.3665 103.333 121.0682 116.5362 117.4531 116.5362 117.4532 121.3657 114.7479 115.6917 121.366 114.7477 115.6915 110.0219 105.9291 109.6263 109.6261 111.4661 110.0216 113.0698 103.6654 109.4252 111.6479 109.4909 109.3706 112.0988 109.5578 103.745 109.7827 111.7118 109.7882 113.0697 103.6653 109.4252 111.648 109.4909 109.3708 112.0987 109.5579 103.7449 109.7825 111.712 109.7882 108.6965 108.9314 111.777 109.6911 110.2677 107.4491 108.6962 108.9313 111.7773 109.6912 110.2677 107.4493 109.2032 106.434 105.7299 111.9861 112.446 110.6588 109.2033 106.434 105.7298 111.9862 112.4459 110.6587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 11 5 9 11 5 5 6 6 9 9 8 10 12 7 10 12 7 7 8 8 10 10 3 3 3 3 3 3 4 4 4 4 4 4 3 3 3 30 30 30 4 4 4 31 31 31 15 15 15 16 16 16 17 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 11 11 11 32 32 32 33 33 33 12 12 12 34 34 34 35 35 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 6 6 6 11 11 11 11 11 11 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 14 14 14 15 15 15 18 30 18 30 18 30 16 16 16 17 17 17 19 31 19 31 19 31 13 22 23 13 24 25 13 26 27 13 28 29 20 32 33 20 32 33 21 34 35 21 34 35 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 38.5061 160.7698 -68.3813 -39.0904 -161.8684 65.9858 168.0058 -44.8474 60.5357 -152.3175 -66.2876 80.8592 38.5058 160.7695 -68.3813 -39.0898 -161.8675 65.9867 168.0015 -44.8515 60.5313 -152.3217 -66.292 80.855 -53.128 -174.2059 69.1989 53.5813 -68.5527 174.269 -53.1285 -174.2064 69.1983 53.581 -68.5527 174.2689 -137.9391 -18.4582 100.1225 75.2027 -165.3163 -46.7357 -137.9427 -18.4619 100.119 75.199 -165.3202 -46.7393 62.6166 179.0601 -59.6736 -178.9743 -62.5307 58.7355 -60.303 56.1405 177.4068 -62.1835 59.8222 -178.1406 -178.2915 -56.2858 65.7514 59.6484 -178.3459 -56.3087 -178.9733 -62.5298 58.7367 -60.3018 56.1417 177.4082 62.6174 179.0609 -59.6726 -178.2919 -56.2863 65.751 59.6475 -178.3469 -56.3097 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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 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 0 364.9596219999999 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.797689 0.000000 5.524476 9.132750 0.000000 9.132773 5.524495 6.006916 0.000000 6.718177 7.976247 1.749901 5.543893 0.000000 5.486396 8.667069 1.739125 4.754225 2.750749 0.000000 7.976286 6.718161 5.543881 1.749900 5.053657 4.403300 0.000000 8.667096 5.486388 4.754237 1.739126 4.403314 3.603240 2.750751 0.000000 6.330039 9.588593 1.577310 7.014928 2.778514 2.756835 6.841017 5.527078 0.000000 9.588580 6.330108 7.014911 1.577310 6.841017 5.527048 2.778507 2.756838 7.933468 0.000000 4.131781 10.429821 1.743542 6.878213 2.694063 2.731859 5.996912 5.946640 2.892449 7.857510 0.000000 10.429868 4.131778 6.878233 1.743542 5.996946 5.946640 2.694068 2.731854 7.857550 2.892451 7.790347 0.000000 6.912539 6.912488 3.173581 3.173581 2.534473 2.521928 2.534471 2.521928 4.474577 4.474569 3.895319 3.895329 0.000000 6.805449 7.463803 2.753822 4.607377 1.483727 3.023898 3.839186 3.874749 4.086452 5.993878 3.246952 4.976228 1.554045 0.000000 5.695452 8.150252 2.761150 3.708612 3.044826 1.487818 3.013579 3.025850 4.084519 4.576087 3.284956 4.924877 1.552102 2.544748 0.000000 7.463868 6.805393 4.607372 2.753819 3.839188 3.874747 1.483727 3.023895 5.993883 4.086446 4.976207 3.246958 1.554045 2.481074 2.538580 0.000000 8.150294 5.695407 3.708634 2.761154 3.013598 3.025861 3.044827 1.487819 4.576124 4.084522 4.924886 3.284962 1.552102 2.538583 2.565385 2.544743 0.000000 2.795125 11.623276 2.817681 7.620204 4.114760 3.297239 6.697015 6.771519 3.625760 8.374583 1.484762 8.746232 4.921385 4.567457 3.912992 5.895833 5.979165 0.000000 11.623283 2.795126 7.620170 2.817686 6.696985 6.771473 4.114758 3.297194 8.374568 3.625803 8.746184 1.484762 4.921343 5.895793 5.979116 4.567427 3.912935 9.762187 0.000000 1.885203 12.154788 3.982739 7.787065 4.946012 4.135866 6.590770 7.263701 5.054659 8.483281 2.453739 8.923391 5.256625 4.977206 4.242825 5.858613 6.558422 1.534736 10.100406 0.000000 12.154834 1.885202 7.787113 3.982761 6.590810 7.263731 4.945996 4.135902 8.483372 5.054706 8.923403 2.453735 5.256624 5.858611 6.558422 4.977172 4.242846 10.100457 1.534735 10.499708 0.000000 7.827528 6.841456 3.650559 4.796915 2.048064 4.025982 4.150423 4.161530 4.795885 6.305284 4.200645 4.766088 2.213612 1.104113 3.519428 2.751979 2.771698 5.584372 5.565352 5.972091 5.266431 0.000000 6.125711 8.390507 3.053281 5.190527 2.127642 3.389085 4.081629 4.697417 4.530257 6.503752 2.903826 5.632517 2.189996 1.109329 2.776708 2.688937 3.502267 4.134820 6.703463 4.265270 6.705620 1.806148 0.000000 4.860488 9.008903 3.061712 4.411423 3.409980 2.132542 3.316909 4.025364 4.529499 5.223504 2.948509 5.588370 2.191710 2.781724 1.108861 2.745045 3.523516 3.397606 6.778043 3.378935 7.327499 3.804522 2.551906 0.000000 6.111829 8.077431 3.648685 3.186078 4.039474 2.049782 2.744311 2.681403 4.778776 3.735790 4.245334 4.676954 2.209650 3.516451 1.100100 2.848496 2.806989 4.644293 5.717132 4.898451 6.535358 4.386029 3.799849 1.807137 0.000000 6.841538 7.827465 4.796904 3.650557 4.150414 4.161531 2.048063 4.025983 6.305279 4.795878 4.766057 4.200648 2.213613 2.751972 2.771705 1.104113 3.519425 5.565392 5.584346 5.266441 5.972043 3.142544 2.489933 2.515065 3.182753 0.000000 8.390585 6.125628 5.190533 3.053273 4.081642 4.697418 2.127641 3.389070 6.503767 4.530249 5.632509 2.903827 2.189996 2.688946 3.502265 1.109329 2.776693 6.703509 4.134777 6.705646 4.265207 2.489950 3.007331 3.756218 3.863617 1.806150 0.000000 9.008951 4.860428 4.411455 3.061717 3.316940 4.025378 3.409976 2.132543 5.223557 4.529507 5.588384 2.948518 2.191708 2.745051 3.523515 2.781711 1.108861 6.778091 3.397544 7.327511 3.378948 2.515061 3.756216 4.360614 3.834439 3.804507 2.551880 0.000000 8.077473 6.111779 3.186115 3.648688 2.744332 2.681428 4.039476 2.049783 3.735842 4.778778 4.676982 4.245336 2.209653 2.848500 2.807000 3.516449 1.100100 5.717190 4.644226 6.535367 4.898482 3.182740 3.863627 3.834452 3.106548 4.386031 3.799836 1.807138 0.000000 4.552789 10.697306 2.364167 7.484388 2.796872 3.626100 6.528709 6.585753 3.348847 8.578784 1.025696 8.223432 4.371578 3.382589 4.052786 5.352610 5.420077 2.139398 9.168965 2.853858 9.192290 4.158428 2.908607 3.670144 5.082769 5.079331 5.858332 5.921538 5.207742 0.000000 10.697402 4.552768 7.484452 2.364165 6.528796 6.585789 2.796907 3.626109 8.578862 3.348820 8.223479 1.025696 4.371636 5.352690 5.420107 3.382649 4.052827 9.169057 2.139396 9.192328 2.853821 5.079428 5.858399 5.921566 5.207743 4.158484 2.908676 3.670191 5.082805 8.599146 0.000000 2.996315 11.446357 2.814641 7.265699 4.359075 2.825712 6.511887 6.361487 3.461393 7.861013 2.118054 8.538738 4.861744 4.824175 3.625290 5.911976 5.764868 1.103749 9.507128 2.171458 9.978287 5.895683 4.574466 3.283212 4.151733 5.701796 6.808194 6.681381 5.433632 3.007342 9.034351 0.000000 2.924738 12.461845 3.415287 8.660881 4.741746 4.176684 7.779748 7.720770 3.832644 9.422332 2.155671 9.755815 5.898196 5.398994 4.954637 6.931026 6.873930 1.106213 10.720368 2.180674 10.994492 6.351947 4.979960 4.494265 5.687351 6.607762 7.687643 7.636953 6.505989 2.466353 10.201225 1.781632 0.000000 11.446299 2.996317 7.265573 2.814658 6.511748 6.361371 4.359057 2.825619 7.860903 3.461502 8.538606 2.118052 4.861625 5.911837 5.764759 4.824091 3.625144 9.507053 1.103749 9.978163 2.171460 5.701647 6.808060 6.681277 5.433538 5.895608 4.574359 3.283045 4.151568 9.034172 3.007345 9.157154 10.431534 0.000000 12.461853 2.924742 8.660833 3.415268 7.779722 7.720700 4.741763 4.176600 9.422290 3.832642 9.755767 2.155674 5.898162 6.931007 6.873873 5.398997 4.954568 10.720365 1.106213 10.994443 2.180674 6.607756 7.687627 7.636907 6.505911 6.351962 4.979965 4.494205 5.687256 10.201140 2.466373 10.431600 11.702445 1.781634 0.000000 2.436344 11.536236 4.040772 6.925193 4.853337 3.799924 5.657912 6.579171 5.307412 7.565399 2.768371 8.103829 4.634063 4.599929 3.571593 5.052674 6.002404 2.197242 9.343041 1.099519 9.833284 5.610623 3.885421 2.585578 4.125151 4.410660 5.965750 6.791992 6.126023 3.307279 8.325405 2.500922 3.104913 9.266615 10.185803 0.000000 2.427272 12.475235 4.443429 8.330554 5.124779 4.871135 7.020778 7.861298 5.543369 9.148556 2.741550 9.312783 5.644494 5.108123 4.876065 6.134981 7.018743 2.204087 10.513663 1.101017 10.788847 5.987839 4.246109 3.965023 5.645762 5.444050 6.861838 7.665259 7.050099 2.736911 9.506975 3.105711 2.568772 10.476840 11.424683 1.809801 0.000000 11.536275 2.436345 6.925259 4.040812 5.657944 6.579232 4.853297 3.800014 7.565530 5.307492 8.103837 2.768361 4.634048 5.052636 6.002414 4.599848 3.571641 9.343091 2.197243 9.833276 1.099519 4.410588 5.965676 6.791974 6.126038 5.610519 3.885284 2.585602 4.125233 8.325353 3.307226 9.266744 10.185850 2.500927 3.104914 9.249778 10.094253 0.000000 12.475343 2.427271 8.330682 4.443441 7.020920 7.861384 5.124776 4.871191 9.148727 5.543372 9.312874 2.741547 5.644561 6.135078 7.018793 5.108142 4.876150 10.513783 2.204087 10.788917 1.101018 5.444160 6.861903 7.665297 7.050119 5.987841 4.246120 3.965123 5.645860 9.507022 2.736866 10.477029 11.424796 3.105711 2.568768 10.094336 10.991531 1.809800 0.000000 0.4156642 0.0837140 0.0753175 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 76736 LenC2= 12651 LenP2D= 37613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.33D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 245 248 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2514.96830635897 -2514.58881721611 0.379489142859 -2515.33875760222 -0.749940386113 -2515.59215696080 -0.253399358573 -2515.67104220592 -0.078885245127 -2515.67527632898 -0.004234123054 -2515.67605887584 -0.000782546866 -2515.67617633850 -0.000117462660 -2515.67618935067 -0.000013012164 -2515.67649569077 -0.000306340108 -2515.67649371867 0.000001972106 -2515.67649745948 -0.000003740808 -2515.67649791736 -0.000000457886 -2515.67649801863 -0.000000101268 -2515.67649802181 -0.000000003179 -2515.67649802220 -0.000000000388 -2515.67649802226 -0.000000000067 -2515.67649802229 -0.000000000023 -2515.67649802 18 2.508681474409e+03 -1.094013871890e+04 3.418412491199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 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. 8.52626388e-06 2.36180276e-04 -3.40635900e+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 17 17 15 15 8 8 8 8 8 8 7 7 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 -0.026333952 -0.022492802 0.013893672 0.026333070 0.022491176 0.013896609 -0.008237879 -0.048999010 -0.066908380 0.008236566 0.049009408 -0.066901803 0.011520694 0.020859744 -0.008699300 0.002211929 -0.012855341 0.021788160 -0.011521077 -0.020858948 -0.008702888 -0.002211604 0.012852436 0.021789969 -0.041272708 0.095256351 0.080282975 0.041273742 -0.095268700 0.080269657 -0.008573661 -0.000724072 0.005313367 0.008574331 0.000724251 0.005313394 -0.000000558 0.000000076 -0.007403763 0.020792783 -0.002196345 -0.021860797 0.014663450 -0.028779356 0.009892585 -0.020792472 0.002199802 -0.021860942 -0.014663080 0.028778484 0.009897394 -0.003744010 -0.005323101 0.000215458 0.003743126 0.005322853 0.000215753 0.019772881 0.012851295 -0.015006880 -0.019771877 -0.012850018 -0.015008287 0.000266773 -0.008098543 -0.000857472 0.001106371 -0.003311468 0.001610893 0.001992578 0.000306665 -0.003483539 -0.000104801 -0.000113211 -0.010519369 -0.000266615 0.008098786 -0.000856035 -0.001106645 0.003310810 0.001611932 -0.001992519 -0.000306134 -0.003483218 0.000104935 0.000114453 -0.010519375 0.009072477 -0.002391239 0.004206113 -0.009072437 0.002390465 0.004206406 -0.000156774 0.005339809 -0.008307298 0.004098101 -0.001634367 -0.002693995 0.000157082 -0.005338548 -0.008307872 -0.004097909 0.001634581 -0.002693694 -0.000747223 0.003394975 0.002469871 0.000848634 0.000904310 0.002365766 0.000746870 -0.003394978 0.002469482 -0.000848592 -0.000904548 0.002365453 0.095268700 0.022766777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2515.73636987148 -2515.73646464938 -0.000094777905 -2515.73645412901 0.000010520377 -2515.73646534244 -0.000011213439 -2515.73672121121 -0.000255868767 -2515.73672245720 -0.000001245991 -2515.73672140272 0.000001054484 -2515.73672292194 -0.000001519222 -2515.73672298803 -0.000000066088 -2515.73672299022 -0.000000002189 -2515.73672299074 -0.000000000518 -2515.73672299077 -0.000000000029 -2515.73672299073 0.000000000036 -2515.73672299 13 2.506804302841e+03 -1.081012934535e+04 3.354898648212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253816 IEndB= 253816 NGot= 402653184 MDV= 402493571 LenX= 402493571 LenY= 402415846 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 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-0.05797 -0.06756 -0.05263 -0.00119 0.00481 -0.00845 -0.00245 -0.00384 0.01783 -0.01654 0.00721 0.00784 0.00239 0.00177 -0.00429 0.00378 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97400 1.01234 1.08369 0.92718 1.79027 1.79716 1.79986 0.22867 0.22822 0.22790 0.76056 0.84709 0.88265 0.72683 0.87709 0.91521 0.74383 1.22403 0.97400 1.01234 1.08369 0.92718 1.79027 1.79716 1.79986 0.22867 0.22822 0.22790 0.76057 0.84709 0.88263 0.72685 0.87710 0.91518 0.74225 1.22731 0.95421 1.02699 1.02345 0.27294 1.82922 1.83016 1.82978 0.16578 0.16494 0.16522 0.55072 0.56620 0.56064 0.30537 0.22982 0.22067 0.74225 1.22731 0.95421 1.02699 1.02345 0.27294 1.82922 1.83016 1.82978 0.16578 0.16494 0.16522 0.55072 0.56621 0.56062 0.30537 0.22979 0.22070 1.13247 0.85929 0.94274 0.95088 1.15040 1.10626 1.13115 0.41757 0.39711 0.38507 1.13248 0.85928 0.94318 0.95376 1.20481 1.05061 1.13199 0.45455 0.32510 0.41181 1.13247 0.85929 0.94274 0.95088 1.15040 1.10625 1.13116 0.41757 0.39709 0.38509 1.13248 0.85928 0.94318 0.95376 1.20481 1.05061 1.13199 0.45456 0.32509 0.41182 1.13276 0.85897 0.97459 0.99966 1.19669 1.03941 1.06812 0.47970 0.39183 0.40278 1.13276 0.85897 0.97459 0.99966 1.19669 1.03937 1.06816 0.47970 0.39181 0.40280 1.15926 0.83121 0.80722 0.82579 1.00533 1.08012 0.99193 0.29004 0.42145 0.32570 1.15926 0.83121 0.80722 0.82579 1.00533 1.08013 0.99192 0.29004 0.42147 0.32568 1.17432 0.81400 0.72620 0.48780 0.85712 0.86830 0.86906 0.01183 0.02402 0.00828 1.17442 0.81405 0.73802 0.66722 0.89928 0.81590 0.86062 0.16345 0.11832 0.10618 1.17443 0.81402 0.74198 0.65266 0.86791 0.82685 0.88027 0.10169 0.08982 0.15704 1.17442 0.81405 0.73802 0.66722 0.89928 0.81587 0.86064 0.16345 0.11831 0.10619 1.17443 0.81402 0.74198 0.65266 0.86791 0.82682 0.88031 0.10169 0.08980 0.15705 1.17435 0.81432 0.73589 0.60422 0.85558 0.85185 0.91698 0.10684 0.07377 0.13757 1.17435 0.81432 0.73589 0.60422 0.85558 0.85185 0.91697 0.10684 0.07376 0.13757 1.17449 0.81409 0.73749 0.75831 0.80808 0.85934 0.91101 0.16810 0.13894 0.17813 1.17449 0.81409 0.73749 0.75831 0.80809 0.85934 0.91099 0.16811 0.13893 0.17813 0.51227 0.24794 0.51131 0.27065 0.51262 0.28156 0.50871 0.20554 0.51227 0.24794 0.51131 0.27065 0.51262 0.28156 0.50871 0.20554 0.48781 0.16826 0.48781 0.16826 0.50957 0.22628 0.51100 0.23019 0.50957 0.22628 0.51100 0.23019 0.51087 0.22367 0.51080 0.23170 0.51087 0.22367 0.51080 0.23170 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 Cl Cl P P O O O O O O N N 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 -0.046585 -0.046584 1.334337 1.334336 -0.472941 -0.467574 -0.472939 -0.467576 -0.544506 -0.544505 -0.738051 -0.738052 0.159061 -0.357467 -0.306666 -0.357466 -0.306666 -0.271374 -0.271371 -0.547963 -0.547966 0.239794 0.218032 0.205826 0.285759 0.239794 0.218033 0.205825 0.285759 0.343933 0.343932 0.264146 0.258804 0.264145 0.258806 0.265463 0.257504 0.265461 0.257505 0.00000 5.97296471e-05 2.97877197e-04 -3.78884428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0008 -9.6303 9.6303 -166.2031 -184.8586 -157.0062 -2.0812 0.0006 -0.0023 3.1529 -15.5027 12.3498 -2.0812 0.0006 -0.0023 0.0257 -0.0024 -49.4256 -0.0015 0.0011 -89.7757 0.0141 -0.0067 -43.5716 49.6509 -15094.4742 -2685.3684 -841.5402 -1226.4975 -0.0240 -219.4508 -0.0620 0.0387 -0.0684 -3053.9368 -2379.3925 -598.0874 -0.0464 0.0144 -55.0886 0 -2515.736723 3.147E-9 3.094E-5 2.3441146,-11.5258555,9.1817409,-1.5472991,0.0004292,-0.0017111 C01 [X(C9H18Cl2N2O6P2)] 0.0000597 0.0002979 -3.7888443 @ -0.000009208 0.000014435 -0.000001557 0.000009193 -0.000014454 -0.000001540 -0.000095287 0.000104626 0.000087266 0.000095305 -0.000104711 0.000087269 0.000051223 0.000027335 -0.000019534 0.000023584 0.000004339 0.000028856 -0.000051257 -0.000027343 -0.000019599 -0.000023526 -0.000004405 0.000028846 0.000024262 -0.000092617 -0.000089801 -0.000024288 0.000092528 -0.000089915 0.000005606 0.000028217 0.000035271 -0.000005706 -0.000028094 0.000035156 -0.000000004 -0.000000006 0.000001724 -0.000000832 -0.000002861 -0.000015816 0.000002937 -0.000029268 -0.000017815 0.000000839 0.000002903 -0.000015865 -0.000002937 0.000029293 -0.000017810 0.000003203 0.000019402 -0.000015950 -0.000003112 -0.000019424 -0.000015937 -0.000005097 0.000014207 0.000007423 0.000005112 -0.000014199 0.000007437 0.000005360 -0.000002519 0.000000734 0.000002217 0.000001941 0.000004127 -0.000002442 0.000008701 0.000003920 -0.000001660 0.000006149 -0.000001011 -0.000005370 0.000002571 0.000000691 -0.000002220 -0.000001883 0.000004116 0.000002437 -0.000008709 0.000003952 0.000001672 -0.000006192 -0.000000965 0.000018182 0.000000947 -0.000008368 -0.000018136 -0.000000936 -0.000008431 0.000004705 -0.000002572 -0.000001860 0.000000975 0.000008963 0.000001632 -0.000004746 0.000002545 -0.000001892 -0.000000967 -0.000008970 0.000001591 -0.000002727 0.000018120 0.000003697 -0.000004907 0.000010657 -0.000001881 0.000002715 -0.000018114 0.000003731 0.000004903 -0.000010600 -0.000001890 364.9596219999999 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257742 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H18Cl2N2O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.9596219999999 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5303.inp" -scrdir="/scratch/" chk=000257742-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 000257742 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 35 35 31 31 16 16 16 16 16 16 14 14 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 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 0 2 2 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 (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| 0.000422 0.000069 0.101649 0.027691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136230e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2432.6896955269 278 624 278 99 99 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 39 39 39 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 0 364.9596219999999 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.797688 0.000000 5.524476 9.132750 0.000000 9.132772 5.524495 6.006916 0.000000 6.718177 7.976247 1.749901 5.543893 0.000000 5.486396 8.667069 1.739124 4.754225 2.750749 0.000000 7.976286 6.718161 5.543881 1.749900 5.053657 4.403300 0.000000 8.667096 5.486387 4.754237 1.739126 4.403314 3.603241 2.750751 0.000000 6.330039 9.588593 1.577310 7.014928 2.778513 2.756834 6.841017 5.527078 0.000000 9.588580 6.330108 7.014911 1.577310 6.841017 5.527049 2.778507 2.756838 7.933468 0.000000 4.131781 10.429820 1.743542 6.878212 2.694062 2.731859 5.996912 5.946639 2.892449 7.857510 0.000000 10.429868 4.131778 6.878233 1.743542 5.996946 5.946641 2.694068 2.731853 7.857550 2.892452 7.790347 0.000000 6.912539 6.912488 3.173581 3.173581 2.534473 2.521928 2.534471 2.521927 4.474577 4.474569 3.895319 3.895329 0.000000 6.805450 7.463802 2.753822 4.607377 1.483727 3.023898 3.839186 3.874749 4.086452 5.993878 3.246952 4.976228 1.554045 0.000000 5.695452 8.150251 2.761150 3.708611 3.044826 1.487819 3.013578 3.025850 4.084519 4.576086 3.284956 4.924876 1.552101 2.544748 0.000000 7.463868 6.805394 4.607372 2.753820 3.839188 3.874747 1.483727 3.023895 5.993883 4.086446 4.976206 3.246958 1.554046 2.481074 2.538580 0.000000 8.150294 5.695407 3.708634 2.761155 3.013598 3.025860 3.044827 1.487819 4.576123 4.084522 4.924885 3.284962 1.552102 2.538583 2.565385 2.544744 0.000000 2.795125 11.623276 2.817681 7.620204 4.114760 3.297239 6.697016 6.771519 3.625761 8.374583 1.484762 8.746232 4.921385 4.567457 3.912992 5.895833 5.979164 0.000000 11.623284 2.795125 7.620170 2.817687 6.696986 6.771474 4.114759 3.297195 8.374569 3.625803 8.746184 1.484762 4.921343 5.895793 5.979116 4.567428 3.912936 9.762187 0.000000 1.885203 12.154788 3.982740 7.787065 4.946012 4.135866 6.590770 7.263701 5.054659 8.483281 2.453740 8.923391 5.256625 4.977207 4.242826 5.858612 6.558422 1.534736 10.100407 0.000000 12.154835 1.885202 7.787113 3.982762 6.590810 7.263732 4.945996 4.135902 8.483371 5.054706 8.923403 2.453735 5.256624 5.858612 6.558422 4.977173 4.242846 10.100457 1.534735 10.499709 0.000000 7.827528 6.841456 3.650559 4.796916 2.048063 4.025982 4.150424 4.161530 4.795885 6.305284 4.200644 4.766088 2.213612 1.104113 3.519428 2.751980 2.771699 5.584371 5.565352 5.972091 5.266431 0.000000 6.125711 8.390506 3.053281 5.190527 2.127641 3.389085 4.081629 4.697417 4.530256 6.503751 2.903825 5.632516 2.189996 1.109329 2.776708 2.688937 3.502267 4.134819 6.703463 4.265270 6.705620 1.806149 0.000000 4.860488 9.008902 3.061712 4.411423 3.409980 2.132542 3.316909 4.025364 4.529500 5.223504 2.948510 5.588370 2.191710 2.781724 1.108861 2.745045 3.523516 3.397606 6.778043 3.378935 7.327499 3.804522 2.551905 0.000000 6.111829 8.077430 3.648684 3.186078 4.039474 2.049782 2.744311 2.681403 4.778775 3.735790 4.245334 4.676954 2.209650 3.516451 1.100100 2.848497 2.806988 4.644293 5.717133 4.898451 6.535358 4.386030 3.799849 1.807137 0.000000 6.841538 7.827464 4.796904 3.650557 4.150414 4.161531 2.048063 4.025983 6.305278 4.795878 4.766057 4.200648 2.213612 2.751972 2.771704 1.104113 3.519425 5.565391 5.584346 5.266441 5.972043 3.142544 2.489932 2.515064 3.182753 0.000000 8.390585 6.125628 5.190533 3.053273 4.081642 4.697418 2.127641 3.389070 6.503767 4.530248 5.632508 2.903827 2.189996 2.688946 3.502265 1.109330 2.776694 6.703509 4.134777 6.705646 4.265208 2.489951 3.007331 3.756218 3.863617 1.806150 0.000000 9.008951 4.860428 4.411454 3.061717 3.316940 4.025377 3.409975 2.132543 5.223556 4.529507 5.588383 2.948518 2.191708 2.745051 3.523514 2.781711 1.108861 6.778090 3.397544 7.327511 3.378948 2.515062 3.756215 4.360613 3.834438 3.804507 2.551880 0.000000 8.077473 6.111779 3.186115 3.648688 2.744332 2.681428 4.039477 2.049784 3.735841 4.778778 4.676982 4.245337 2.209653 2.848501 2.807000 3.516450 1.100100 5.717190 4.644227 6.535368 4.898482 3.182740 3.863627 3.834453 3.106548 4.386032 3.799837 1.807138 0.000000 4.552789 10.697305 2.364166 7.484388 2.796871 3.626099 6.528709 6.585752 3.348847 8.578783 1.025695 8.223432 4.371577 3.382589 4.052785 5.352609 5.420077 2.139397 9.168964 2.853859 9.192290 4.158427 2.908607 3.670143 5.082769 5.079330 5.858332 5.921538 5.207742 0.000000 10.697402 4.552768 7.484452 2.364165 6.528796 6.585789 2.796906 3.626109 8.578862 3.348820 8.223478 1.025696 4.371636 5.352689 5.420106 3.382649 4.052828 9.169057 2.139396 9.192328 2.853822 5.079428 5.858399 5.921565 5.207742 4.158484 2.908676 3.670191 5.082805 8.599145 0.000000 2.996314 11.446357 2.814642 7.265699 4.359076 2.825712 6.511887 6.361487 3.461393 7.861013 2.118055 8.538738 4.861744 4.824175 3.625291 5.911976 5.764867 1.103749 9.507128 2.171458 9.978288 5.895683 4.574466 3.283212 4.151733 5.701796 6.808194 6.681380 5.433633 3.007341 9.034351 0.000000 2.924738 12.461844 3.415286 8.660880 4.741745 4.176684 7.779748 7.720769 3.832644 9.422332 2.155671 9.755814 5.898196 5.398994 4.954637 6.931026 6.873929 1.106212 10.720368 2.180674 10.994492 6.351947 4.979959 4.494265 5.687350 6.607762 7.687643 7.636952 6.505989 2.466353 10.201224 1.781631 0.000000 11.446299 2.996317 7.265573 2.814658 6.511748 6.361371 4.359057 2.825619 7.860903 3.461502 8.538606 2.118052 4.861624 5.911837 5.764759 4.824091 3.625144 9.507052 1.103749 9.978163 2.171460 5.701647 6.808060 6.681277 5.433537 5.895608 4.574359 3.283045 4.151567 9.034171 3.007345 9.157154 10.431534 0.000000 12.461853 2.924742 8.660833 3.415268 7.779722 7.720700 4.741762 4.176600 9.422289 3.832642 9.755766 2.155674 5.898162 6.931007 6.873872 5.398997 4.954569 10.720365 1.106213 10.994443 2.180674 6.607756 7.687626 7.636907 6.505911 6.351961 4.979965 4.494205 5.687256 10.201139 2.466373 10.431600 11.702445 1.781634 0.000000 2.436345 11.536235 4.040771 6.925192 4.853336 3.799923 5.657912 6.579171 5.307411 7.565399 2.768370 8.103828 4.634062 4.599928 3.571593 5.052673 6.002403 2.197242 9.343041 1.099519 9.833284 5.610623 3.885420 2.585578 4.125150 4.410659 5.965750 6.791991 6.126023 3.307278 8.325404 2.500922 3.104913 9.266614 10.185802 0.000000 2.427273 12.475235 4.443428 8.330554 5.124778 4.871134 7.020778 7.861298 5.543369 9.148556 2.741550 9.312782 5.644494 5.108122 4.876064 6.134981 7.018742 2.204087 10.513663 1.101018 10.788847 5.987839 4.246109 3.965023 5.645762 5.444050 6.861838 7.665258 7.050099 2.736911 9.506974 3.105710 2.568773 10.476839 11.424682 1.809801 0.000000 11.536274 2.436345 6.925259 4.040812 5.657944 6.579232 4.853296 3.800014 7.565529 5.307492 8.103836 2.768360 4.634048 5.052636 6.002413 4.599849 3.571641 9.343090 2.197243 9.833276 1.099520 4.410588 5.965676 6.791973 6.126038 5.610518 3.885284 2.585602 4.125233 8.325352 3.307226 9.266743 10.185849 2.500927 3.104914 9.249777 10.094253 0.000000 12.475343 2.427271 8.330682 4.443442 7.020921 7.861384 5.124777 4.871192 9.148727 5.543372 9.312874 2.741548 5.644562 6.135078 7.018793 5.108143 4.876150 10.513783 2.204087 10.788918 1.101018 5.444160 6.861904 7.665297 7.050120 5.987841 4.246121 3.965124 5.645860 9.507022 2.736867 10.477030 11.424796 3.105712 2.568769 10.094336 10.991531 1.809800 0.000000 C9H18Cl2N2O6P2 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 0 364.9596219999999 AuxInfo=1/0/N:20,21,18,19,14,15,16,17,13,1,2,11,12,9,10,5,6,7,8,3,4/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)/CRV:14.1,15.1,20.4,21.4/rA:39ClClP4P4OOOOO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4;s4;s3;s4;s3;s4;;s5s13;s6s13;s7s13;s8s13;s11;s12;s1s18;s2s19;s14;s14;s15;s15;s16;s16;s17;s17;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4156642 0.0837140 0.0753175 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= 76736 LenC2= 12651 LenP2D= 37613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.33D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 249 249 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2514.99895931372 -2514.14938970691 0.849569606809 -2515.13729595892 -0.987906252009 -2515.57453120923 -0.437235250316 -2515.72360260874 -0.149071399501 -2515.72916905738 -0.005566448645 -2515.73525849391 -0.006089436532 -2515.73618839528 -0.000929901367 -2515.73627135451 -0.000082959226 -2515.73631636405 -0.000045009543 -2515.73632193806 -0.000005574011 -2515.73687447445 -0.000552536392 -2515.73687629737 -0.000001822918 -2515.73687612767 0.000000169704 -2515.73687638324 -0.000000255575 -2515.73687640229 -0.000000019050 -2515.73687640489 -0.000000002598 -2515.73687640509 -0.000000000198 -2515.73687640509 -0.000000000002 -2515.73687640512 -0.000000000034 -2515.73687641 20 2.506803661912e+03 -1.081012883967e+04 3.354898605827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652512 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= 690000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.44D+02 3.79D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 9.13D+01 1.85D+00. 117 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.61D-01 6.97D-02. 117 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.21D-04 1.18D-03. 86 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.24D-08 1.33D-05. 10 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 3.37D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.01D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 566 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.039 -11.378 180.883 0.000 0.002 152.187 328.083 -22.631 340.713 -0.001 0.003 305.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4877.700S 2018-02-22T20:41:34.000+01:00 -100.70308 -100.70308 -76.53114 -76.53114 -18.82041 -18.82041 -18.81603 -18.81603 -18.76529 -18.76529 -14.04886 -14.04886 -10.00144 -10.00142 -9.98815 -9.98814 -9.97789 -9.97789 -9.97326 -9.97203 -9.97203 -9.18167 -9.18167 -7.00757 -7.00757 -6.99378 -6.99378 -6.99349 -6.99349 -6.50074 -6.50073 -4.71776 -4.71776 -4.71663 -4.71663 -4.71606 -4.71606 -1.00270 -0.99780 -0.95447 -0.95367 -0.90875 -0.90598 -0.86247 -0.86211 -0.79341 -0.78574 -0.78432 -0.69276 -0.68775 -0.66674 -0.66423 -0.66005 -0.61003 -0.59122 -0.58784 -0.57285 -0.53569 -0.50819 -0.50765 -0.48934 -0.47953 -0.47179 -0.46809 -0.45434 -0.45294 -0.45045 -0.44462 -0.43911 -0.43604 -0.40646 -0.40483 -0.40055 -0.39465 -0.38511 -0.37513 -0.37334 -0.37129 -0.36887 -0.36879 -0.36065 -0.35585 -0.33968 -0.30573 -0.30330 -0.29123 -0.28871 -0.27661 -0.27650 -0.27456 -0.27329 -0.26985 -0.26803 -0.26710 -0.26695 -0.26675 -0.26596 -0.24206 -0.24167 -0.07520 -0.07433 -0.04322 -0.04225 -0.04143 -0.02249 0.01956 0.02160 0.02839 0.03436 0.03765 0.04487 0.04975 0.06008 0.06227 0.06912 0.07009 0.07827 0.07837 0.09162 0.09249 0.10392 0.10963 0.11604 0.12038 0.12195 0.13540 0.13827 0.14656 0.14752 0.15440 0.15482 0.16553 0.17209 0.17470 0.18034 0.18093 0.19810 0.20686 0.20996 0.22464 0.22705 0.23921 0.25760 0.25820 0.26421 0.26788 0.27620 0.28040 0.29069 0.29488 0.29880 0.31648 0.32260 0.32861 0.33205 0.33887 0.34724 0.36952 0.37465 0.37700 0.38507 0.40432 0.40861 0.42105 0.43596 0.44980 0.45482 0.46891 0.47828 0.48284 0.49947 0.50284 0.51834 0.54944 0.55339 0.59579 0.60444 0.60694 0.63147 0.64187 0.65019 0.66795 0.67418 0.69657 0.69685 0.71725 0.72722 0.73102 0.73300 0.73412 0.74198 0.74698 0.76189 0.77535 0.78913 0.81245 0.81722 0.83834 0.85115 0.85987 0.86244 0.86272 0.87639 0.87748 0.91496 0.92120 0.92397 0.92759 0.95401 0.96576 0.98919 0.99352 0.99490 1.01512 1.01582 1.03574 1.04579 1.05009 1.06725 1.06978 1.08530 1.09239 1.09885 1.12383 1.13975 1.16715 1.17101 1.20487 1.20881 1.22594 1.23274 1.31783 1.32619 1.36437 1.37836 1.54598 1.54929 1.57994 1.58919 1.69716 1.74029 4.60906 4.62536 4.66441 4.66830 4.71673 4.72602 5.88861 5.88874 5.89159 5.89167 5.90678 5.90702 6.22501 6.26028 8.64033 8.64075 22.40242 22.45030 22.45072 22.55079 22.55790 22.56070 22.57384 22.58832 22.62745 31.41889 31.42567 41.42725 41.44694 41.47603 41.47692 41.51380 41.52870 166.57975 166.62195 217.51335 217.51384 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 Cl Cl P P O O O O O O N N 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 -0.046579 -0.046578 1.333690 1.333690 -0.472838 -0.467382 -0.472837 -0.467384 -0.544360 -0.544358 -0.737889 -0.737890 0.158372 -0.357198 -0.306601 -0.357197 -0.306600 -0.271466 -0.271462 -0.547838 -0.547842 0.239760 0.218006 0.205872 0.285790 0.239761 0.218007 0.205870 0.285789 0.343933 0.343932 0.264174 0.258824 0.264173 0.258825 0.265435 0.257482 0.265434 0.257482 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 Cl Cl P P O O O O O O N N C C C C C C C C C -0.046579 -0.046578 1.333690 1.333690 -0.472838 -0.467382 -0.472837 -0.467384 -0.544360 -0.544358 -0.393956 -0.393958 0.158372 0.100568 0.185060 0.100571 0.185059 0.251532 0.251536 -0.024921 -0.024926 0.00000 7.87011618e-05 -2.90335497e-04 3.78887959e+00 2.43038583e+02 -1.13776845e+01 1.80883313e+02 -3.25835751e-04 2.23308338e-03 1.52187167e+02 -9.5877 0.0021 0.0022 0.0024 5.6853 6.9696 13.3334 16.0365 23.6211 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 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 12.9868 15.0447 23.6004 36.2843 41.2724 58.4889 65.2615 66.7516 87.5002 112.7890 117.7156 145.0232 164.1664 185.1640 210.3800 212.7466 217.0809 227.2945 239.9815 261.2314 261.5228 264.4902 299.6388 330.9308 376.8190 383.0964 383.1731 394.2158 396.7574 419.9309 427.8308 428.5556 471.7007 518.4095 532.2586 534.3916 581.5838 602.0491 639.9283 665.3907 675.4533 687.0224 690.9163 764.0860 766.4694 771.4642 804.2995 806.6798 881.1645 901.4332 925.6221 933.8730 956.1545 957.6032 981.0583 1015.0947 1018.7692 1018.9463 1045.4594 1046.8697 1073.1185 1075.9021 1098.5669 1098.9590 1116.1499 1154.0436 1154.0997 1156.5601 1157.9667 1210.7420 1215.8381 1252.7140 1252.8210 1267.4997 1286.5772 1286.5842 1327.8098 1328.8125 1339.7146 1354.0334 1357.0336 1357.3212 1374.1259 1401.5029 1401.6750 1444.1130 1446.9145 1451.4747 1451.9223 1454.0398 1467.5921 1475.6793 1475.6919 2973.1813 2977.8970 2988.9992 2992.5380 3006.5843 3006.6382 3054.9598 3054.9957 3064.6171 3070.1369 3078.7910 3078.8018 3112.8934 3113.0836 3143.3122 3143.3358 3512.0109 3512.0680 8.7161 11.8091 15.9292 2.4525 2.2405 6.8867 5.8446 3.8635 5.3669 7.8052 3.9832 5.1092 4.5982 5.3062 7.0191 6.2576 6.3534 3.0692 5.4024 3.6746 9.1646 4.7158 5.1973 4.0187 5.0531 5.7793 3.6139 3.1284 3.5064 5.1377 5.0264 5.9845 5.1359 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