Gaussian 09 GINC-KIMIK2131 CBGUSER 000041824 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.64499999999987 0 1 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31722.inp" -scrdir="/scratch/" chk=000041824.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000041824 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 35 16 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 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 4 17 19 4 5 6 21 7 22 8 9 10 11 23 24 25 12 26 13 27 15 28 16 29 14 30 14 31 18 17 32 17 33 34 35 36 20 37 38 39 40 41 1.8031 1.3609 1.4269 1.5739 1.4916 1.5406 1.1021 1.5297 1.0945 1.3949 1.395 1.3706 1.3709 1.0955 1.0943 1.0958 1.3948 1.0868 1.3949 1.0848 1.3949 1.0851 1.3948 1.084 1.3947 1.0869 1.3949 1.0869 1.4913 1.395 1.0865 1.395 1.086 1.0954 1.0953 1.0946 1.5138 1.0973 1.0955 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 4 4 4 5 5 6 1 1 1 3 3 7 3 3 8 3 3 10 4 4 4 23 23 24 5 5 12 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 14 14 14 34 34 35 2 2 2 20 20 37 19 19 19 39 39 40 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 5 6 21 6 21 21 3 7 22 7 22 22 8 9 9 10 11 11 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 16 29 29 14 30 30 14 31 31 13 18 18 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 117.0756 115.6435 111.9816 104.2261 111.3484 105.982 106.8225 109.574 107.3148 106.5056 114.0196 111.5595 107.5119 120.0212 119.9765 120.0023 118.2066 118.2006 123.5928 111.3701 111.3146 111.0033 108.0213 107.9915 106.9541 119.9992 120.8458 119.1549 119.9897 122.4142 117.5889 118.2052 122.3452 119.4496 118.2072 122.917 118.8731 120.003 119.3097 120.6872 120.0039 119.3351 120.6601 120.0019 119.9923 120.0058 120.0035 119.6762 120.3203 119.9997 117.6516 122.3314 119.9797 120.0287 119.9916 111.1448 111.1504 110.0715 106.9788 108.6876 108.7065 109.0102 111.8417 109.1799 107.4226 109.7792 109.5777 110.9995 110.6119 110.6344 108.7889 108.8228 106.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 1 1 1 3 3 3 22 22 22 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 8 8 30 30 9 9 31 31 12 12 12 13 13 13 10 10 32 32 11 11 33 33 2 2 2 37 37 37 38 38 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 16 20 37 38 1 7 22 1 7 22 1 7 22 8 9 8 9 8 9 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 17 32 17 32 17 33 17 33 13 18 13 18 12 18 12 18 34 35 36 34 35 36 2 16 2 16 2 15 2 15 39 40 41 39 40 41 39 40 41 149.998 -30.0157 -150.6039 -31.9661 89.4759 -56.5279 -176.8114 61.1636 174.4778 54.1942 -67.8308 59.3711 -60.9124 177.0626 145.3145 -34.6966 -85.3821 94.6067 30.4137 -149.5975 -111.4572 68.542 117.3306 -62.6702 2.0526 -177.9482 -65.7049 173.6794 54.6608 55.8371 -64.7786 176.2028 -179.9363 59.448 -59.5706 179.9994 0.1187 0.0106 -179.8701 -179.9974 -0.9975 -0.0085 178.9913 -179.9894 0.0574 0.0114 -179.9418 -179.9994 -0.598 -0.0002 179.4012 -0.002 -179.8655 179.8806 0.0172 -0.002 179.6777 -179.0494 0.6304 -0.0146 -179.992 179.94 -0.0374 -0.0077 -178.532 -179.4339 2.0418 -0.0085 -179.9547 179.853 -0.0931 0.0106 179.9567 -179.6649 0.2812 -149.5791 -30.5441 89.952 30.4748 149.5098 -89.9941 179.9933 0.0071 -0.0294 179.9843 -179.982 0.0043 -1.529 178.4573 -179.4045 -58.543 59.6762 59.2269 -179.9117 -61.6924 -59.8555 61.006 179.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11964 LenP2D= 37641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.02D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00338 0.00377 0.00526 0.00577 0.00815 0.00896 0.01543 0.01608 0.01683 0.01939 0.02086 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02160 0.02165 0.02179 0.02209 0.02239 0.02306 0.02349 0.02441 0.03447 0.04252 0.05015 0.05552 0.05568 0.05626 0.05662 0.05737 0.05758 0.05810 0.06634 0.07156 0.07272 0.10253 0.11096 0.13538 0.15023 0.15391 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16017 0.16027 0.16038 0.16128 0.16153 0.16998 0.17562 0.18945 0.21228 0.21759 0.22011 0.22090 0.22388 0.22977 0.23917 0.24064 0.24788 0.24998 0.25065 0.25417 0.26384 0.28485 0.29054 0.29605 0.30524 0.31210 0.33388 0.33575 0.34009 0.34099 0.34166 0.34191 0.34201 0.34224 0.34231 0.34259 0.34301 0.34336 0.34399 0.34498 0.34820 0.35176 0.35178 0.35200 0.35326 0.35331 0.35407 0.35534 0.35594 0.40363 0.42125 0.42557 0.42839 0.43893 0.45615 0.46487 0.46495 0.46536 0.46671 0.47410 0.50181 0.52702 0.54181 RFO step: Lambda=-2.24763765D-07. 1 2 3 0.00195684 0.00000212 0.00000000 0.00000151 0.00000016 0.00000016 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 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 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 3.63797 2.65090 2.78963 2.92937 2.90053 2.91460 2.09435 2.89064 2.08392 2.67864 2.67608 2.68344 2.67474 2.08684 2.08767 2.08350 2.66500 2.07394 2.66934 2.07037 2.65865 2.07285 2.66959 2.07132 2.68109 2.07333 2.67835 2.07340 2.87141 2.67853 2.06799 2.67996 2.06737 2.08693 2.08715 2.09326 2.88420 2.09722 2.09701 2.08853 2.08490 2.08500 2.05674 2.00790 1.90283 1.85296 1.93742 1.88159 1.87472 1.89764 1.86317 1.79693 2.00701 1.94767 1.93679 2.06897 2.15728 2.05609 2.10404 2.11909 2.05992 1.93551 1.92201 1.92812 1.89140 1.89055 1.89521 2.11672 2.08120 2.08527 2.11053 2.10159 2.07053 2.11773 2.08619 2.07926 2.12101 2.08690 2.07499 2.11203 2.08702 2.08412 2.11752 2.08363 2.08198 2.05344 2.11441 2.11528 2.09197 2.12059 2.07062 2.08562 2.08343 2.11407 2.01606 2.17704 2.09007 1.94585 1.94586 1.93975 1.88502 1.87236 1.87147 1.86434 1.90965 1.90998 1.94250 1.94253 1.89447 1.92189 1.93098 1.93146 1.89411 1.89402 1.89038 -3.13478 0.00209 3.13665 -1.04189 1.03179 -1.01078 -3.09805 0.95934 3.08334 0.99607 -1.22973 1.06856 -1.01872 3.03868 2.70553 -0.48122 -1.40664 1.68979 0.64219 -2.54456 -1.78292 1.34060 2.27083 -0.88884 0.21781 -2.94186 -1.13327 3.05650 0.96308 0.97300 -1.12041 3.06935 -3.07890 1.11087 -0.98255 3.09630 -0.04654 -0.00277 3.13758 -3.09394 0.08345 0.00281 -3.10299 3.12158 -0.02155 -0.00253 3.13752 -3.11493 0.05304 0.00903 -3.10619 -0.00351 3.13341 3.13933 -0.00694 0.00344 -3.12703 3.10987 -0.02061 -0.00509 3.13502 3.13804 -0.00504 -0.00781 -3.13770 3.10759 -0.02230 0.00951 -3.12088 -3.12742 0.02538 -0.00949 3.12089 3.12099 -0.03181 -2.64540 -0.53711 1.54978 0.50779 2.61608 -1.58021 -3.13968 0.00637 0.00335 -3.13377 -3.13674 -0.00005 -0.00705 3.12964 3.14077 -1.04861 1.04676 1.05725 -3.13212 -1.03676 -1.05849 1.03532 3.13069 0.00000 0.00014 0.00016 0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00005 -0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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0.00011 0.00013 0.00034 -0.00015 0.00006 0.00012 0.00015 0.00020 0.00023 -0.00012 -0.00015 -0.00014 -0.00018 -0.00119 -0.00107 -0.00116 -0.00115 -0.00103 -0.00113 0.00005 0.00041 -0.00004 0.00033 0.00011 -0.00029 -0.00010 -0.00050 -0.00038 -0.00043 -0.00032 -0.00037 -0.00042 -0.00032 -0.00066 -0.00071 -0.00061 -0.00015 0.00037 0.00044 0.00003 0.00024 -0.00033 -0.00002 0.00004 0.00001 0.00005 -0.00001 0.00013 0.00022 0.00001 -0.00004 -0.00003 -0.00010 0.00000 -0.00004 -0.00002 -0.00011 0.00006 -0.00023 0.00002 0.00005 0.00001 0.00001 0.00002 -0.00011 -0.00004 -0.00001 0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00009 -0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00016 -0.00014 0.00007 0.00007 0.00005 -0.00015 0.00012 0.00009 -0.00006 0.00024 0.00006 -0.00036 0.00007 -0.00024 0.00021 0.00002 0.00002 0.00023 -0.00025 -0.00014 0.00001 -0.00014 0.00012 0.00002 0.00014 0.00000 -0.00004 0.00004 -0.00005 -0.00009 0.00013 0.00020 -0.00027 0.00007 0.00012 -0.00040 0.00027 0.00001 0.00005 -0.00005 0.00006 0.00000 -0.00006 -0.00004 -0.00001 0.00005 -0.00011 0.00013 -0.00002 -0.00002 0.00019 -0.00017 -0.00019 0.00011 0.00008 0.00006 0.00004 -0.00009 0.00011 -0.00004 -0.00008 -0.00025 0.00003 -0.00017 0.00011 0.00014 0.00012 -0.00005 -0.00002 -0.00006 -0.00004 -0.00001 0.00017 -0.00131 -0.00179 0.00029 0.00030 0.00036 -0.00069 -0.00071 -0.00055 -0.00071 -0.00074 -0.00057 -0.00092 -0.00094 -0.00078 0.00173 0.00159 0.00176 0.00162 0.00184 0.00170 -0.00144 -0.00178 -0.00135 -0.00169 -0.00126 -0.00160 0.00048 0.00041 0.00032 0.00058 0.00052 0.00043 0.00020 0.00013 0.00004 -0.00039 -0.00032 -0.00027 -0.00019 0.00046 0.00076 0.00032 0.00061 -0.00025 -0.00060 0.00007 -0.00027 0.00038 0.00074 0.00005 0.00041 0.00000 -0.00007 -0.00008 -0.00015 -0.00010 -0.00008 -0.00040 -0.00038 -0.00029 -0.00024 0.00005 0.00010 0.00006 0.00027 -0.00031 -0.00009 0.00022 0.00030 0.00029 0.00037 -0.00017 -0.00025 -0.00019 -0.00027 -0.00132 -0.00111 -0.00125 -0.00125 -0.00103 -0.00117 -0.00005 0.00040 -0.00011 0.00034 0.00021 -0.00028 0.00000 -0.00050 -0.00043 -0.00052 -0.00035 -0.00038 -0.00047 -0.00030 -0.00071 -0.00080 -0.00063 3.63782 2.65127 2.79007 2.92940 2.90077 2.91427 2.09433 2.89068 2.08393 2.67869 2.67607 2.68358 2.67495 2.08684 2.08763 2.08347 2.66490 2.07394 2.66930 2.07035 2.65854 2.07291 2.66936 2.07134 2.68114 2.07335 2.67836 2.07342 2.87130 2.67849 2.06798 2.68001 2.06732 2.08691 2.08714 2.09329 2.88411 2.09718 2.09701 2.08854 2.08487 2.08498 2.05659 2.00775 1.90290 1.85303 1.93748 1.88143 1.87483 1.89773 1.86311 1.79717 2.00707 1.94731 1.93686 2.06873 2.15750 2.05611 2.10405 2.11932 2.05967 1.93537 1.92202 1.92798 1.89152 1.89057 1.89535 2.11672 2.08116 2.08531 2.11048 2.10149 2.07066 2.11793 2.08592 2.07933 2.12113 2.08650 2.07526 2.11204 2.08707 2.08407 2.11758 2.08364 2.08192 2.05340 2.11440 2.11533 2.09186 2.12072 2.07061 2.08560 2.08362 2.11390 2.01588 2.17715 2.09014 1.94591 1.94590 1.93966 1.88514 1.87232 1.87139 1.86409 1.90969 1.90981 1.94262 1.94267 1.89459 1.92184 1.93096 1.93140 1.89407 1.89402 1.89055 -3.13609 0.00031 3.13694 -1.04159 1.03215 -1.01146 -3.09876 0.95880 3.08262 0.99533 -1.23030 1.06764 -1.01966 3.03790 2.70726 -0.47963 -1.40488 1.69142 0.64403 -2.54286 -1.78435 1.33882 2.26948 -0.89053 0.21655 -2.94346 -1.13279 3.05692 0.96340 0.97359 -1.11990 3.06978 -3.07870 1.11100 -0.98251 3.09591 -0.04685 -0.00304 3.13739 -3.09347 0.08421 0.00312 -3.10238 3.12133 -0.02215 -0.00246 3.13725 -3.11455 0.05377 0.00908 -3.10579 -0.00352 3.13333 3.13925 -0.00708 0.00334 -3.12712 3.10947 -0.02099 -0.00538 3.13478 3.13809 -0.00493 -0.00775 -3.13743 3.10728 -0.02240 0.00973 -3.12058 -3.12713 0.02575 -0.00967 3.12064 3.12080 -0.03208 -2.64672 -0.53822 1.54853 0.50655 2.61505 -1.58138 -3.13974 0.00677 0.00325 -3.13343 -3.13653 -0.00033 -0.00706 3.12914 3.14034 -1.04912 1.04641 1.05687 -3.13259 -1.03706 -1.05920 1.03453 3.13006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000021 0.007506 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.180064e-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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 4 17 19 4 5 6 21 7 22 8 9 10 11 23 24 25 12 26 13 27 15 28 16 29 14 30 14 31 18 17 32 17 33 34 35 36 20 37 38 39 40 41 1.9251 1.4028 1.4762 1.5502 1.5349 1.5423 1.1083 1.5297 1.1028 1.4175 1.4161 1.42 1.4154 1.1043 1.1047 1.1025 1.4103 1.0975 1.4126 1.0956 1.4069 1.0969 1.4127 1.0961 1.4188 1.0972 1.4173 1.0972 1.5195 1.4174 1.0943 1.4182 1.094 1.1044 1.1045 1.1077 1.5263 1.1098 1.1097 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 4 4 4 5 5 6 1 1 1 3 3 7 3 3 8 3 3 10 4 4 4 23 23 24 5 5 12 5 5 13 6 6 15 6 6 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 2 2 15 14 14 14 34 34 35 2 2 2 20 20 37 19 19 19 39 39 40 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 5 6 21 6 21 21 3 7 22 7 22 22 8 9 9 10 11 11 23 24 25 24 25 25 12 26 26 13 27 27 15 28 28 16 29 29 14 30 30 14 31 31 13 18 18 17 32 32 17 33 33 15 16 16 34 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 117.8427 115.044 109.0241 106.1669 111.0061 107.807 107.4133 108.727 106.752 102.9568 114.9933 111.5933 110.9697 118.5434 123.6032 117.8051 120.5524 121.415 118.0248 110.8964 110.1232 110.4729 108.3694 108.3206 108.5873 121.2789 119.2441 119.4769 120.9244 120.4121 118.6326 121.3372 119.5297 119.133 121.5248 119.5705 118.8879 121.0105 119.5777 119.4113 121.3251 119.3834 119.2884 117.6535 121.1467 121.1965 119.8611 121.5009 118.6379 119.4973 119.3719 121.1273 115.512 124.7353 119.7522 111.489 111.4896 111.1396 108.0039 107.2783 107.2274 106.8188 109.415 109.4336 111.2972 111.2987 108.5453 110.1162 110.6369 110.6647 108.5248 108.5194 108.3107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 1 1 1 3 3 3 22 22 22 3 3 9 9 3 3 8 8 3 3 11 11 3 3 10 10 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 8 8 30 30 9 9 31 31 12 12 12 13 13 13 10 10 32 32 11 11 33 33 2 2 2 37 37 37 38 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 20 37 38 1 7 22 1 7 22 1 7 22 8 9 8 9 8 9 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 17 32 17 32 17 33 17 33 13 18 13 18 12 18 12 18 34 35 36 34 35 36 2 16 2 16 2 15 2 15 39 40 41 39 40 41 39 40 -179.6098 0.12 179.7167 -59.696 59.1171 -57.9132 -177.5051 54.9664 176.6623 57.0703 -70.4582 61.2237 -58.3682 174.1033 155.0156 -27.5719 -80.5945 96.818 36.7947 -145.7928 -102.1535 76.8105 130.109 -50.9269 12.4798 -168.5561 -64.9313 175.1248 55.1805 55.749 -64.1949 175.8608 -176.4081 63.6481 -56.2962 177.405 -2.6664 -0.1587 179.7699 -177.2695 4.7813 0.1608 -177.7884 178.8535 -1.2349 -0.145 179.7666 -178.4721 3.0388 0.5172 -177.9718 -0.2014 179.5311 179.8702 -0.3974 0.1972 -179.1659 178.1822 -1.181 -0.2915 179.6234 179.7966 -0.2886 -0.4472 -179.777 178.0519 -1.2779 0.5449 -178.8131 -179.188 1.454 -0.544 178.8137 178.8198 -1.8226 -151.5703 -30.7743 88.7957 29.0945 149.8905 -90.5395 -179.8906 0.3652 0.1921 -179.5521 -179.7219 -0.0029 -0.4042 179.3149 179.9527 -60.0807 59.9749 60.5759 -179.4575 -59.4019 -60.647 59.3196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64499999999987 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.145800 0.000000 2.762223 5.641804 0.000000 1.803136 6.399681 1.573864 0.000000 3.185350 6.338815 1.491555 2.594926 0.000000 4.164978 4.101184 1.540620 2.581812 2.504258 0.000000 2.689417 6.271640 2.603239 1.529664 3.948285 3.057468 0.000000 4.131347 6.786134 2.500487 3.811859 1.394911 3.286759 5.032499 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3.427509 2.181345 9.010370 8.213331 9.064639 1.104471 10.587199 11.935552 6.666921 7.384668 9.023258 9.234957 9.496088 4.816995 5.546878 8.334035 6.679152 2.529134 3.749742 9.843186 8.488989 1.787023 0.000000 7.494780 9.407666 6.390207 7.321232 4.896156 6.815390 8.786627 4.351661 4.364139 7.876914 6.540001 3.086495 3.098359 2.179418 8.589668 7.380460 8.370968 1.107705 9.569601 10.907185 6.888850 7.124931 9.162639 9.024350 9.461802 5.178246 5.188728 8.330583 5.892373 3.193567 3.214606 9.492319 7.449433 1.781372 1.780882 0.000000 8.896262 2.121325 6.630263 6.988700 7.238333 5.176847 6.918301 7.839793 7.554196 5.099644 4.198936 8.652343 8.394481 8.925023 4.074307 2.847693 2.752336 10.020715 1.109802 2.188956 7.302025 6.692859 7.507183 5.924524 7.531592 7.896334 7.422400 6.100947 4.721710 9.279597 8.851391 4.508743 2.357964 10.609156 10.776203 9.713301 0.000000 9.191077 2.121479 6.630613 7.350024 6.960123 5.169646 7.546784 7.262102 7.343544 5.093177 4.189546 7.893742 7.968415 8.240428 4.068075 2.841457 2.748474 9.194128 1.109692 2.188890 7.249580 7.137119 8.036897 6.670335 8.326652 7.273551 7.456772 6.094677 4.699741 8.361040 8.492105 4.501398 2.346553 9.895279 9.868884 8.761912 1.801796 0.000000 11.297893 3.384054 8.851649 9.391488 9.366373 7.338559 9.299203 9.727222 9.751702 7.023104 6.443136 10.416041 10.438986 10.767940 5.767479 5.032948 4.600052 11.708989 2.170527 1.105201 9.414654 9.164457 9.770416 8.287804 9.963729 9.665338 9.748835 7.929002 6.991507 10.865038 10.909878 5.838597 4.527188 12.387574 12.391817 11.238531 2.534829 2.535252 0.000000 10.958155 2.663347 8.338517 9.083344 8.898733 6.804482 8.963106 9.063830 9.518765 6.223556 6.180036 9.805380 10.227512 10.376300 4.880036 4.820359 3.997763 11.357655 2.175689 1.103282 8.721098 9.059904 9.249344 7.992303 9.760078 8.818331 9.675554 6.997714 6.921668 10.128941 10.854552 4.721777 4.657949 12.151214 11.909872 10.939266 3.105528 2.533678 1.792626 0.000000 10.713982 2.662910 8.338274 8.795764 9.116585 6.809919 8.444592 9.529728 9.681391 6.228529 6.186612 10.421630 10.560888 10.924358 4.884785 4.824290 4.000288 12.032216 2.176080 1.103335 8.764302 8.717042 8.796155 7.385832 9.096273 9.334924 9.649704 7.002712 6.936923 10.894251 11.136407 4.728016 4.664218 12.735626 12.666874 11.710195 2.534680 3.105732 1.792608 1.788700 0.000000 0.4064560 0.1588245 0.1255158 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= 242 242 242 242 242 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11893 LenP2D= 37180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1232.26178154103 -1232.39588498843 -0.134103447402 -1232.61486355663 -0.218978568197 -1232.61314448142 0.001719075208 -1232.64014803505 -0.027003553628 -1232.64087043129 -0.000722396240 -1232.64091536527 -0.000044933982 -1232.64093121931 -0.000015854038 -1232.64118990722 -0.000258687917 -1232.64119020874 -0.000000301519 -1232.64119029216 -0.000000083414 -1232.64119051927 -0.000000227115 -1232.64119053148 -0.000000012207 -1232.64119053286 -0.000000001382 -1232.64119053294 -0.000000000082 -1232.64119053295 -0.000000000005 -1232.64119053 16 1.228679510557e+03 -6.111175888683e+03 2.039223531164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.36279009e-01 4.15606662e-01 -6.04871582e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 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 1 1 1 -0.033911753 -0.013934427 0.002327197 0.021497090 0.002031025 0.028101012 0.011992953 -0.022333398 0.007808023 0.032109856 0.017278091 0.003432267 0.003204939 -0.010274871 -0.008539322 -0.061397896 -0.030411077 -0.003999239 0.002910073 0.000808617 0.001429171 -0.000698219 0.002980075 0.007004054 -0.003480256 0.007627693 -0.009346481 0.022315884 0.004820703 0.016782802 0.018879333 0.013087700 -0.017114299 0.003887138 -0.000638946 0.009070630 0.003297464 -0.003032926 -0.007047768 -0.012190952 0.008386486 -0.002051888 0.008543495 -0.001225654 0.018687332 -0.010137591 0.003074250 -0.018563256 -0.010663670 -0.000966862 -0.005692752 -0.008648714 0.003392591 -0.000571520 0.017081115 0.004118545 -0.017513307 0.004349319 0.002677278 0.008835772 0.001507252 -0.003768014 0.004350259 -0.002315575 0.004234953 -0.005320855 -0.000853337 -0.001624696 0.005856492 0.005912472 0.004768703 -0.000394104 -0.002985191 -0.003667238 -0.003099669 0.003640448 -0.003422264 0.005330704 0.003078522 -0.006922316 -0.003357917 -0.003703540 -0.003567254 0.003872741 -0.006738043 0.000552556 -0.003289774 -0.003891080 0.003900120 0.004024996 -0.004205245 0.002218380 -0.005077010 0.006167893 0.001463143 0.002823708 0.005344485 0.003389750 -0.002915380 -0.002920375 0.001199906 -0.005614159 -0.002858463 0.003154414 0.004923999 -0.000269794 0.008759315 -0.001526011 -0.007650577 -0.004505468 -0.003889731 -0.003142219 0.006176827 -0.007214824 0.002986698 0.000735020 -0.006396125 0.002637029 0.005368236 0.002422111 0.001319032 -0.005908965 0.001452120 0.061397896 0.010946641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1232.66872513399 -1232.66883704055 -0.000111906563 -1232.66883693261 0.000000107941 -1232.66900365716 -0.000166724554 -1232.66900331715 0.000000340016 -1232.66900407255 -0.000000755403 -1232.66900425777 -0.000000185226 -1232.66900429466 -0.000000036885 -1232.66900429571 -0.000000001048 -1232.66900429587 -0.000000000164 -1232.66900429590 -0.000000000027 -1232.66900430 11 1.227263660640e+03 -6.048229065079e+03 2.008641877858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327132. IVT= 209632 IEndB= 209632 NGot= 4160749568 MDV= 3668328937 LenX= 3668328937 LenY= 3668265996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -100.668353 -18.790888 -9.965709 -9.961244 -9.959136 -9.922250 -9.914321 -9.909405 -9.909346 -9.909252 -9.908956 -9.908570 -9.905218 -9.898340 -9.897286 -9.896904 -9.896812 -9.896194 -9.892722 -9.888574 -9.147179 -6.972452 -6.959627 -6.959413 -0.966968 -0.792964 -0.773040 -0.761557 -0.719341 -0.702637 -0.684041 -0.678497 -0.667286 -0.657905 -0.633863 -0.595541 -0.580104 -0.557840 -0.542907 -0.530201 -0.523795 -0.503815 -0.484160 -0.450714 -0.439509 -0.432135 -0.421232 -0.411688 -0.401830 -0.399575 -0.391153 -0.383720 -0.378447 -0.368285 -0.365663 -0.362153 -0.356809 -0.351717 -0.347591 -0.339597 -0.336242 -0.329595 -0.320975 -0.317177 -0.311035 -0.309603 -0.295206 -0.291823 -0.286828 -0.279476 -0.272227 -0.239780 -0.239380 -0.230300 -0.217787 -0.207276 -0.189741 -0.043980 -0.041276 -0.031098 -0.024765 -0.008146 0.053271 0.078208 0.083983 0.087774 0.091277 0.092418 0.097166 0.104044 0.108906 0.111954 0.117509 0.137299 0.144052 0.146352 0.148372 0.154707 0.158179 0.159395 0.162366 0.163505 0.165938 0.169978 0.177406 0.179538 0.181008 0.181338 0.191970 0.195643 0.200482 0.202252 0.216666 0.220337 0.224920 0.238001 0.249549 0.252176 0.258473 0.263656 0.266573 0.268851 0.276095 0.282023 0.285695 0.294611 0.298434 0.305887 0.310166 0.314163 0.322507 0.327783 0.334667 0.343124 0.349046 0.354255 0.357266 0.364460 0.366611 0.373984 0.385974 0.389090 0.393512 0.397042 0.405691 0.411391 0.417841 0.420406 0.429810 0.436820 0.441135 0.442911 0.444947 0.450446 0.462757 0.474597 0.480399 0.493586 0.506376 0.517685 0.525891 0.533822 0.541867 0.556224 0.567407 0.573546 0.598617 0.619017 0.624737 0.634260 0.639688 0.652660 0.661985 0.676398 0.706622 0.724265 0.733009 0.751402 0.767086 0.771262 0.778829 0.794300 0.819054 0.831429 0.861713 0.871452 0.879442 0.898609 0.905151 0.919951 0.930579 0.943101 0.959232 0.974299 0.987435 0.992845 1.002990 1.016130 1.035840 1.049703 1.057004 1.066185 1.068009 1.076016 1.080045 1.082820 1.088296 1.110926 1.130066 1.133670 1.152059 1.159677 1.166083 1.194215 1.230484 1.267007 1.271496 1.280372 1.295066 1.305034 1.374793 1.436293 1.451678 1.493670 1.514589 1.801678 5.931322 5.954233 5.964313 8.740416 22.291703 22.381353 22.496108 22.516390 22.560437 22.565933 22.577454 22.585547 22.624176 22.625469 22.637898 22.655823 22.674713 22.716783 22.725908 22.728481 22.785306 22.805326 41.566679 217.619477 137.017052 29.116054 15.956935 15.959475 15.959605 15.956321 15.954900 15.954571 15.956874 15.954417 15.954824 15.953938 15.954359 15.954198 15.954306 15.954731 15.954953 15.956351 15.955978 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 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 40 H 1S 2S 41 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S 0.74383 1.22404 0.97413 1.01188 1.07924 0.93135 1.78609 1.79929 1.80210 0.22930 0.22804 0.22797 0.70380 0.87421 0.90849 0.65557 0.91673 0.97949 1.13234 0.85934 0.94500 0.90890 1.05788 1.21663 1.15320 0.27131 0.38516 0.33494 1.17429 0.81390 0.71729 0.68420 0.86585 0.86066 0.91278 0.05121 0.04280 0.23168 1.17460 0.81391 0.73109 0.74031 0.69770 0.86657 0.94076 0.10119 0.10567 0.22252 1.17439 0.81391 0.75185 0.42561 0.82247 0.84924 0.90840 0.02846 -0.01612 -0.28027 1.17438 0.81393 0.74923 0.41846 0.87550 0.82321 0.88647 -0.10843 0.08435 -0.22536 1.17423 0.81429 0.72456 0.69091 0.89730 0.88924 0.92976 0.15620 0.17098 0.21455 1.17438 0.81401 0.75135 0.55462 0.83173 0.86338 0.91942 0.18943 0.12856 0.18845 1.17437 0.81399 0.74984 0.55479 0.83046 0.87534 0.91288 0.17538 0.13909 0.16031 1.17439 0.81403 0.75155 0.55444 0.90496 0.81114 0.89618 0.10374 0.23197 0.19095 1.17437 0.81392 0.74876 0.57806 0.91358 0.80454 0.89570 0.09732 0.17748 0.17880 1.17439 0.81404 0.75059 0.55453 0.82927 0.86903 0.91327 0.18523 0.18500 0.11592 1.17439 0.81402 0.74950 0.56239 0.83240 0.86379 0.91607 0.21291 0.12858 0.16325 1.17443 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33 34 35 36 37 38 39 40 41 Cl O 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 H H H -0.075540 -0.264705 -0.354658 -0.394309 0.522064 0.508266 -0.662027 -0.415339 -0.386437 -0.433369 -0.382543 -0.391280 -0.417299 0.435297 -0.375476 -0.363442 0.331460 -0.809772 -0.243531 -0.685055 0.238701 0.261218 0.223796 0.236665 0.239985 0.227347 0.230524 0.235804 0.247519 0.226185 0.226072 0.249761 0.243853 0.224858 0.224495 0.233071 0.207107 0.208675 0.207398 0.232629 0.232033 0.00000 1.09476172e+00 9.25400697e-01 -5.69565613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7826 2.3521 -1.4477 3.9206 -124.1880 -126.7299 -117.1217 -7.3019 -5.2521 -3.7858 -1.5081 -4.0501 5.5582 -7.3019 -5.2521 -3.7858 108.8139 124.8862 22.6008 38.1472 118.7835 -34.9689 12.4388 30.2836 7.7756 -13.7295 -7624.5243 -3018.9151 -678.6483 -205.0665 -155.2206 -307.6672 63.4728 -5.3944 50.4836 -1782.6836 -1363.1833 -593.2262 -43.3228 -33.5728 -79.3645 0 -1232.6690043 7.826E-9 4.271E-5 -1.1212288,-3.0111223,4.1323511,-5.4287698,-3.9048102,-2.8146223 C01 [X(C18H21Cl1O1)] 1.0947617 0.9254007 -0.5695656 @ 0.000007619 -0.000016069 0.000014682 0.000086544 -0.000012126 0.000188009 0.000123950 0.000025439 0.000026127 -0.000001446 -0.000031579 -0.000002469 -0.000060397 0.000011457 -0.000059620 -0.000123759 -0.000001676 0.000014803 0.000022320 -0.000013196 -0.000004616 -0.000005274 0.000025821 0.000013096 -0.000008646 -0.000004512 -0.000006289 0.000089662 0.000014937 -0.000017704 0.000137417 0.000045842 -0.000053482 0.000039543 -0.000015913 0.000002949 0.000001342 -0.000010477 0.000023599 -0.000021807 0.000013762 -0.000025683 -0.000005755 0.000002332 0.000010027 -0.000073604 -0.000015419 0.000002513 -0.000142600 -0.000071617 -0.000045978 0.000004809 -0.000043735 0.000000553 0.000063969 0.000098452 -0.000208990 -0.000024153 -0.000024169 0.000025274 -0.000023571 -0.000001896 -0.000008060 0.000010592 0.000016762 0.000013070 -0.000008458 0.000002177 0.000001701 -0.000010021 -0.000002678 0.000006828 -0.000005235 0.000008163 0.000004337 -0.000002429 -0.000000853 -0.000006595 -0.000010184 -0.000008790 0.000018597 -0.000021087 0.000014453 0.000004743 -0.000023756 -0.000012455 0.000032616 -0.000010452 -0.000002948 -0.000004274 -0.000001634 -0.000005513 -0.000000148 0.000001320 0.000013169 0.000000031 -0.000005271 -0.000002771 0.000026056 0.000009819 0.000002654 -0.000006869 -0.000005177 -0.000003812 -0.000009454 0.000002873 -0.000002146 0.000005012 0.000011783 0.000003227 0.000020325 -0.000001552 -0.000014773 0.000023731 -0.000003291 0.000001774 0.000000401 -0.000007811 0.000011006 -0.000013283 -0.000006192 0.000007698 -0.000005569 267.64499999999987 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000041824 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H21ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64499999999987 0 1 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-470.inp" -scrdir="/scratch/" chk=000041824-Freq.chk nprocshared=8 mem=31GB #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 000041824 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 35 16 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 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000328 0.000079 0.084951 0.027062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.6544975635 250 576 250 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 267.64499999999987 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.337569 0.000000 2.832907 5.792303 0.000000 1.925131 6.455076 1.550158 0.000000 3.241187 6.536621 1.534896 2.602556 0.000000 4.229914 4.250856 1.542340 2.518032 2.536127 0.000000 2.782725 6.304210 2.597422 1.529663 3.976053 3.022598 0.000000 4.287580 6.891713 2.538565 3.862751 1.417473 3.268532 5.095267 0.000000 3.420764 7.229471 2.601383 3.045731 1.416118 3.480383 4.558022 2.426376 0.000000 5.112327 3.686543 2.573303 3.473850 3.705007 1.420018 3.434765 4.107070 4.823577 0.000000 5.019950 3.763184 2.580299 3.249211 3.056304 1.415410 3.857125 3.860104 3.520703 2.430753 0.000000 5.229582 7.838003 3.850954 5.038976 2.464516 4.520872 6.382585 1.410257 2.810656 5.409475 4.835596 0.000000 4.545456 8.136730 3.891846 4.443375 2.461031 4.675889 5.962797 2.803558 1.412553 5.971756 4.568510 2.426581 0.000000 5.365561 8.432831 4.410165 5.302304 2.877167 5.129249 6.777488 2.462393 2.466943 6.244676 5.158084 1.418772 1.417323 0.000000 6.426440 2.385302 3.875311 4.672079 4.874375 2.464514 4.478549 5.205215 5.873494 1.406895 2.817148 6.389070 6.944535 7.192754 0.000000 6.356562 2.499225 3.886019 4.509354 4.405052 2.467801 4.813699 5.020057 4.858019 2.821710 1.412685 5.916240 5.778987 6.272907 2.452621 0.000000 6.964465 1.402797 4.393313 5.099003 5.162801 2.851193 5.076511 5.597454 5.892220 2.444218 2.445364 6.616044 6.867236 7.210528 1.417417 1.418173 0.000000 6.725889 9.618495 5.928991 6.788731 4.396520 6.588746 8.279194 3.858413 3.862341 7.676810 6.501848 2.559657 2.559034 1.519484 8.546260 7.507861 8.476256 0.000000 9.162983 1.476209 6.683397 7.263879 7.245338 5.168056 7.235423 7.655953 7.705676 4.909008 4.315465 8.443504 8.488615 8.848355 3.739581 2.903680 2.466043 9.913227 0.000000 10.580071 2.410905 8.087278 8.671594 8.698543 6.551596 8.512566 9.031600 9.213054 6.095720 5.805201 9.812219 9.979658 10.276199 4.785713 4.401015 3.730632 11.300603 1.526251 0.000000 2.953529 6.192666 1.108283 2.141961 2.150494 2.151787 2.789716 2.658538 3.409649 2.612823 3.450024 4.044961 4.573318 4.856390 4.015838 4.615436 4.839538 6.348636 7.250310 8.567724 0.000000 2.423679 6.495118 2.208459 1.102762 2.852703 2.867517 2.182502 4.251042 2.804978 4.029660 3.100048 5.252963 4.169514 5.247103 5.048367 4.338432 5.177346 6.667164 7.096676 8.550709 3.079633 0.000000 2.998928 6.608631 2.838213 2.182746 4.268558 3.348962 1.104307 5.163404 5.088279 3.417639 4.456712 6.510649 6.451676 7.092339 4.540306 5.374322 5.408727 8.600733 7.699702 8.902253 2.578958 3.101488 0.000000 3.789349 5.353379 2.891169 2.173272 4.324169 2.713661 1.104745 5.414167 4.929944 2.939467 3.359394 6.718849 6.335568 7.139030 3.716469 4.058803 4.211463 8.640385 6.268806 7.500642 3.215028 2.549175 1.791337 0.000000 2.896972 7.126707 3.541467 2.176059 4.773069 4.043838 1.102541 5.975618 5.125535 4.502217 4.706152 7.193132 6.504592 7.447778 5.457874 5.628484 5.959694 8.913782 7.968286 9.226585 3.770325 2.506526 1.789000 1.792360 0.000000 4.673015 6.675635 2.715814 4.170799 2.175701 3.264746 5.157263 1.097483 3.423314 3.724409 4.113485 2.171748 3.900998 3.450229 4.816169 5.134590 5.432776 4.730330 7.599368 8.884127 2.445101 4.765395 5.018760 5.429383 6.126202 0.000000 3.138149 7.325006 2.841331 2.721416 2.185519 3.667769 4.182598 3.429194 1.095594 5.061442 3.566871 3.905512 2.163056 3.445335 6.070146 4.887833 6.002183 4.721522 7.728376 9.250681 3.772317 2.139109 4.895783 4.558102 4.561316 4.342795 0.000000 4.997753 4.549259 2.770111 3.634845 3.985836 2.180616 3.422801 4.241797 5.246301 1.096907 3.428009 5.604605 6.398833 6.577117 2.164525 3.918586 3.433555 8.021701 5.868340 6.949331 2.354410 4.427016 3.053932 3.149171 4.492569 3.655676 5.538893 0.000000 4.840220 4.657375 2.784634 3.259010 2.830348 2.176245 4.169021 3.788937 2.843421 3.428051 1.096094 4.553085 3.801209 4.579248 3.912853 2.166378 3.432882 5.862714 4.963141 6.486961 3.822477 2.808089 4.908008 3.847551 4.874823 4.320938 2.772618 4.339944 0.000000 6.135285 8.322602 4.710826 5.990389 3.451670 5.283395 7.259066 2.172573 3.907724 5.983070 5.651569 1.097161 3.424799 2.178419 6.891446 6.612933 7.179986 2.765199 8.957653 10.248061 4.732235 6.287018 7.277530 7.579659 8.114191 2.491871 5.002534 6.090225 5.473632 0.000000 5.066578 8.824700 4.771484 5.078926 3.447832 5.521837 6.590955 3.900624 2.172561 6.875238 5.243256 3.424211 1.097198 2.175813 7.796203 6.396878 7.594020 2.762716 9.038719 10.538333 5.525838 4.614177 7.183272 6.966457 6.999152 4.998071 2.475980 7.358991 4.332498 4.336737 0.000000 7.214680 2.564358 4.759935 5.534450 5.808375 3.462399 5.148810 6.016809 6.888394 2.187658 3.911309 7.207557 7.950041 8.114289 1.094333 3.435548 2.166440 9.450663 4.037637 4.773154 4.710772 6.004180 5.037469 4.380918 6.101032 5.478321 7.112632 2.512844 5.006869 7.608187 8.834877 0.000000 7.073672 2.791408 4.749591 5.263814 5.071092 3.449299 5.639887 5.703343 5.272476 3.915534 2.169924 6.424236 6.044421 6.594632 3.452032 1.094005 2.193655 7.701948 2.598848 4.115084 5.575909 4.897055 6.307866 4.876385 6.350127 5.944314 5.224797 5.012435 2.478888 7.130273 6.514892 4.347606 0.000000 6.834185 10.358509 6.435959 7.083288 4.914067 7.204340 8.606551 4.613480 4.116453 8.386388 7.068877 3.433534 2.722943 2.181249 9.299269 8.128486 9.189256 1.104356 10.597440 12.020262 6.915868 6.857067 8.995001 9.031705 9.125969 5.562158 4.794232 8.742042 6.313577 3.761691 2.513301 10.246898 8.266162 0.000000 7.176762 10.201508 6.418053 7.369124 4.915238 7.136658 8.823969 4.118168 4.614254 8.106437 7.207877 2.729612 3.427509 2.181345 9.010371 8.213331 9.064639 1.104472 10.587200 11.935552 6.666920 7.384668 9.023258 9.234956 9.496088 4.816994 5.546879 8.334035 6.679153 2.529134 3.749742 9.843186 8.488989 1.787023 0.000000 7.494781 9.407667 6.390207 7.321232 4.896156 6.815390 8.786628 4.351661 4.364139 7.876914 6.540001 3.086496 3.098360 2.179419 8.589668 7.380460 8.370968 1.107705 9.569601 10.907186 6.888850 7.124931 9.162639 9.024350 9.461803 5.178247 5.188728 8.330583 5.892373 3.193568 3.214606 9.492319 7.449432 1.781373 1.780882 0.000000 8.896262 2.121325 6.630263 6.988700 7.238333 5.176848 6.918301 7.839793 7.554196 5.099644 4.198936 8.652344 8.394481 8.925024 4.074307 2.847693 2.752336 10.020716 1.109802 2.188955 7.302026 6.692860 7.507183 5.924524 7.531592 7.896335 7.422401 6.100947 4.721710 9.279598 8.851391 4.508743 2.357965 10.609157 10.776204 9.713301 0.000000 9.191077 2.121479 6.630613 7.350024 6.960123 5.169646 7.546783 7.262101 7.343543 5.093177 4.189546 7.893742 7.968415 8.240428 4.068074 2.841457 2.748474 9.194128 1.109692 2.188891 7.249580 7.137120 8.036897 6.670335 8.326652 7.273551 7.456772 6.094677 4.699740 8.361040 8.492104 4.501397 2.346553 9.895278 9.868884 8.761911 1.801797 0.000000 11.297893 3.384053 8.851650 9.391489 9.366373 7.338560 9.299203 9.727222 9.751702 7.023104 6.443136 10.416041 10.438986 10.767941 5.767479 5.032949 4.600052 11.708989 2.170526 1.105200 9.414654 9.164458 9.770416 8.287804 9.963730 9.665338 9.748836 7.929003 6.991508 10.865038 10.909879 5.838597 4.527189 12.387574 12.391817 11.238531 2.534830 2.535253 0.000000 10.958155 2.663347 8.338517 9.083344 8.898734 6.804482 8.963105 9.063830 9.518765 6.223556 6.180035 9.805380 10.227511 10.376300 4.880035 4.820358 3.997763 11.357655 2.175689 1.103283 8.721098 9.059905 9.249343 7.992303 9.760079 8.818331 9.675554 6.997714 6.921668 10.128941 10.854552 4.721777 4.657950 12.151214 11.909872 10.939266 3.105528 2.533678 1.792626 0.000000 10.713982 2.662910 8.338274 8.795764 9.116585 6.809920 8.444592 9.529729 9.681391 6.228529 6.186612 10.421630 10.560888 10.924358 4.884785 4.824290 4.000288 12.032216 2.176080 1.103335 8.764302 8.717043 8.796155 7.385832 9.096274 9.334924 9.649704 7.002712 6.936923 10.894252 11.136408 4.728016 4.664219 12.735627 12.666875 11.710196 2.534680 3.105733 1.792609 1.788701 0.000000 C18H21ClO 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 0 267.64499999999987 AuxInfo=1/0/N:20,18,7,19,12,13,8,9,10,11,15,16,14,4,5,6,17,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41ClOCCC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s5;s6;s6;s8;s9;s12s13;s10;s11;s2s15s16;s14;s2;s19;s3;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4064560 0.1588245 0.1255158 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= 13861 NPrTT= 69117 LenC2= 11893 LenP2D= 37180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1232.32634680992 -1232.44414380524 -0.117796995319 -1232.64173229523 -0.197588489988 -1232.63456549036 0.007166804867 -1232.66656115991 -0.031995669556 -1232.66911471346 -0.002553553543 -1232.66918892207 -0.000074208610 -1232.66921402245 -0.000025100377 -1232.66897851089 0.000235511558 -1232.66897837685 0.000000134033 -1232.66897888206 -0.000000505207 -1232.66897905283 -0.000000170772 -1232.66897907450 -0.000000021671 -1232.66897907599 -0.000000001483 -1232.66897907622 -0.000000000235 -1232.66897907623 -0.000000000004 -1232.66897908 16 1.227263844742e+03 -6.048229311636e+03 2.008641990254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 4160749568 MDV= 3668328521 LenX= 3668328521 LenY= 3668265580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129604. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.18D+02 9.08D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.03D+02 1.80D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 4.58D-01 5.42D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.85D-04 1.11D-03. 77 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.24D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.46D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.13D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.899 -8.288 193.773 -7.614 10.954 170.230 425.060 -12.930 317.189 -30.026 35.716 359.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583.400S Tue May 9 00:11:51 2017 -100.66834 -18.79089 -9.96571 -9.96124 -9.95913 -9.92225 -9.91432 -9.90941 -9.90935 -9.90925 -9.90895 -9.90857 -9.90522 -9.89834 -9.89729 -9.89690 -9.89681 -9.89619 -9.89272 -9.88857 -9.14717 -6.97244 -6.95962 -6.95941 -0.96696 -0.79296 -0.77304 -0.76155 -0.71934 -0.70264 -0.68404 -0.67850 -0.66729 -0.65790 -0.63386 -0.59554 -0.58011 -0.55784 -0.54291 -0.53020 -0.52380 -0.50381 -0.48416 -0.45070 -0.43951 -0.43213 -0.42123 -0.41169 -0.40183 -0.39958 -0.39115 -0.38372 -0.37845 -0.36828 -0.36566 -0.36215 -0.35681 -0.35171 -0.34759 -0.33960 -0.33624 -0.32960 -0.32097 -0.31718 -0.31103 -0.30960 -0.29520 -0.29182 -0.28683 -0.27948 -0.27222 -0.23978 -0.23937 -0.23030 -0.21779 -0.20728 -0.18975 -0.04399 -0.04128 -0.03111 -0.02477 -0.00814 0.05327 0.07821 0.08399 0.08778 0.09128 0.09243 0.09716 0.10405 0.10891 0.11196 0.11751 0.13730 0.14405 0.14636 0.14837 0.15471 0.15818 0.15940 0.16237 0.16351 0.16594 0.16998 0.17740 0.17954 0.18101 0.18134 0.19197 0.19564 0.20048 0.20225 0.21667 0.22034 0.22493 0.23800 0.24955 0.25216 0.25846 0.26365 0.26658 0.26883 0.27607 0.28201 0.28570 0.29460 0.29841 0.30588 0.31016 0.31417 0.32249 0.32781 0.33470 0.34310 0.34902 0.35425 0.35727 0.36446 0.36662 0.37401 0.38597 0.38910 0.39351 0.39705 0.40568 0.41142 0.41784 0.42043 0.42983 0.43681 0.44118 0.44290 0.44494 0.45045 0.46272 0.47459 0.48040 0.49358 0.50641 0.51768 0.52587 0.53382 0.54186 0.55623 0.56740 0.57357 0.59862 0.61902 0.62472 0.63429 0.63968 0.65266 0.66198 0.67640 0.70663 0.72424 0.73302 0.75140 0.76708 0.77127 0.77885 0.79430 0.81904 0.83143 0.86172 0.87147 0.87946 0.89861 0.90516 0.91996 0.93057 0.94310 0.95922 0.97430 0.98744 0.99284 1.00300 1.01613 1.03584 1.04972 1.05701 1.06619 1.06801 1.07602 1.08004 1.08282 1.08829 1.11093 1.13008 1.13368 1.15206 1.15966 1.16608 1.19421 1.23049 1.26701 1.27151 1.28037 1.29507 1.30506 1.37479 1.43629 1.45166 1.49367 1.51459 1.80168 5.93136 5.95422 5.96435 8.74043 22.29170 22.38135 22.49611 22.51639 22.56044 22.56593 22.57746 22.58555 22.62417 22.62547 22.63790 22.65582 22.67471 22.71678 22.72591 22.72848 22.78531 22.80533 41.56668 217.61949 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 Cl O 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 H H H -0.075534 -0.264665 -0.354466 -0.394308 0.522109 0.508303 -0.662135 -0.415456 -0.386376 -0.433509 -0.382580 -0.391352 -0.417237 0.435282 -0.375395 -0.363604 0.331366 -0.809773 -0.243600 -0.685004 0.238646 0.261219 0.223811 0.236696 0.240009 0.227342 0.230578 0.235847 0.247565 0.226214 0.226062 0.249759 0.243944 0.224860 0.224484 0.233059 0.207123 0.208702 0.207389 0.232609 0.232014 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 Cl O C C C C C C C C C C C C C C C C C C -0.075534 -0.264665 -0.115819 -0.133090 0.522109 0.508303 0.038382 -0.188115 -0.155797 -0.197662 -0.135014 -0.165137 -0.191175 0.435282 -0.125636 -0.119659 0.331366 -0.127370 0.172225 -0.012993 0.00000 -1.17436196e+00 -8.53121896e-01 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