Gaussian 09 GINC-KIMIK2069 CBGUSER 000087765 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20776.inp" -scrdir="/scratch/" chk=000087765.chk nprocshared=4 mem=3GB #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 000087765 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 16 16 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 9 10 9 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 11 12 13 14 15 28 16 29 30 31 32 16 33 34 1.3904 1.3968 1.2239 1.53 1.53 1.5012 1.0983 1.5284 1.0967 1.098 1.5278 1.0982 1.0956 1.5242 1.0959 1.0961 1.5243 1.0959 1.0955 1.0968 1.0958 1.3777 1.3785 1.3949 1.4932 1.3949 1.0856 1.395 1.0868 1.0955 1.095 1.0941 1.3946 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 1 1 11 10 10 13 10 10 15 11 11 16 11 11 11 30 30 31 12 12 16 13 13 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 3 3 11 12 12 13 14 14 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 112.7751 112.7627 111.054 107.5437 110.134 109.1593 105.905 113.4445 111.0456 108.2705 109.4367 108.1252 106.214 113.0612 108.0918 112.2579 108.0802 109.1786 105.8276 111.886 110.154 109.352 109.3453 109.4609 106.4936 111.6628 109.4836 109.8507 109.5273 109.3927 106.801 111.4545 109.5191 109.6416 109.5264 109.6565 106.9352 127.0955 108.6892 124.2153 119.5405 117.9957 122.4638 118.7748 121.9576 119.2676 118.7588 121.2813 119.9599 119.9968 120.8524 119.1507 111.4235 111.1637 110.0542 106.6946 108.0769 109.3147 120.005 119.9964 119.9986 120.0008 120.0013 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 12 12 1 1 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 11 11 29 29 12 12 33 33 1 1 1 1 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 16 16 16 16 2 3 11 12 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 14 13 14 15 28 15 28 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 34 -0.1163 -179.9994 -89.9921 89.9997 -47.985 -171.7298 72.0323 76.1756 -47.5692 -163.8071 -168.378 67.8772 -48.3607 48.6472 -70.952 172.7055 -76.018 164.3828 48.0402 168.1092 48.51 -67.8325 177.2685 -2.6187 -57.0904 123.0224 60.8103 -119.0769 51.3349 -70.5159 172.7765 175.9534 54.1026 -62.605 -68.7649 169.3843 52.6767 -52.7365 -174.205 68.8135 66.8695 -54.5991 -171.5805 -178.465 60.0665 -56.915 -55.0091 66.3457 -176.6109 67.3048 -171.3404 -54.297 -176.3878 -55.0331 62.0103 55.7592 -65.5914 177.3524 177.2024 55.8518 -61.2044 -66.0554 172.5941 55.5378 179.9881 -0.0062 -0.0033 -179.9976 -179.9782 0.064 0.0133 -179.9445 -0.0039 -179.8689 179.9905 0.1255 -160.5089 -41.6395 79.6187 19.4968 138.3663 -100.3756 -0.0161 179.995 179.9423 -0.0466 0.0009 -179.9616 179.8682 -0.0943 0.0092 179.9717 179.9982 -0.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8123 LenP2D= 27031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.71D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00249 0.00579 0.00634 0.00700 0.00897 0.01721 0.01923 0.02084 0.02151 0.02155 0.02158 0.02163 0.02215 0.02228 0.02275 0.02376 0.02893 0.03798 0.03918 0.04176 0.04413 0.04724 0.04843 0.04903 0.05241 0.05527 0.05670 0.05895 0.06150 0.06777 0.07172 0.07338 0.08033 0.08120 0.08140 0.08226 0.08257 0.08447 0.08888 0.12099 0.12177 0.14439 0.15729 0.15972 0.15992 0.16001 0.16006 0.16059 0.16151 0.16193 0.17692 0.21410 0.21986 0.22458 0.23396 0.24181 0.24686 0.24833 0.27155 0.28269 0.28441 0.28711 0.29511 0.29751 0.30205 0.30587 0.33368 0.33863 0.33867 0.33954 0.34027 0.34053 0.34087 0.34122 0.34146 0.34184 0.34206 0.34222 0.34250 0.34349 0.35038 0.35182 0.35264 0.35304 0.35729 0.36157 0.42627 0.43033 0.43986 0.46398 0.46729 0.47762 0.50314 0.53159 0.91805 RFO step: Lambda=-1.34457700D-08. 1 2 0.00131722 0.00000084 0.00000067 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 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 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 2.68795 2.71840 2.35528 2.92968 2.95345 2.88525 2.09458 2.92647 2.08984 2.09604 2.92250 2.09527 2.08807 2.92307 2.08983 2.09223 2.92440 2.09243 2.09644 2.09862 2.09208 2.67900 2.66057 2.68042 2.86246 2.66808 2.06826 2.67028 2.07204 2.08410 2.08912 2.08970 2.67115 2.06949 2.07001 2.09329 1.93918 1.95265 1.91390 1.94307 1.87024 1.84020 1.97268 1.91897 1.87611 1.91708 1.90446 1.87135 1.96136 1.87324 1.91262 1.89986 1.94259 1.87057 1.94960 1.90296 1.90760 1.91388 1.92061 1.86726 1.93872 1.90959 1.91751 1.92636 1.90780 1.86234 1.93898 1.91109 1.92188 1.90237 1.92355 1.86434 2.14125 1.90497 2.23675 2.10742 2.03308 2.14002 2.03713 2.12679 2.11927 2.08408 2.07930 2.11981 2.12494 2.06930 2.08895 1.93584 1.94495 1.92939 1.88968 1.88817 1.87360 2.08637 2.09304 2.10378 2.09380 2.09239 2.09698 0.00767 -3.11326 -1.26774 1.95015 -0.89205 -3.04113 1.21053 1.29154 -0.85754 -2.88907 -2.95629 1.17781 -0.85372 0.91253 -1.17559 3.08192 -1.27643 2.91865 0.89297 3.00297 0.91486 -1.11082 2.95034 -0.16914 -1.15141 2.01229 0.87093 -2.24856 0.92814 -1.18986 3.05776 3.07827 0.96027 -1.07529 -1.15819 3.00699 0.97143 -0.96592 -3.09697 1.14713 1.10662 -1.02443 -3.06351 -3.11864 1.03349 -1.00559 -0.96425 1.13794 -3.10031 1.14741 -3.03358 -0.98865 -3.08638 -0.98419 1.06074 0.98488 -1.12246 3.11998 3.10615 0.99881 -1.04193 -1.13387 3.04197 1.00123 -3.06777 0.07146 -0.00726 3.13197 3.07275 -0.06686 0.00901 -3.13060 -0.00018 3.13961 -3.13942 0.00037 -2.92138 -0.81467 1.26739 0.21774 2.32445 -1.87668 -0.00311 3.13859 3.13645 -0.00503 0.00574 -3.14099 -3.13403 0.00242 -0.00403 -3.14048 3.13745 0.00101 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00007 0.00078 0.00072 -0.00014 -0.00011 -0.00010 -0.00004 -0.00001 0.00000 -0.00022 -0.00019 -0.00018 -0.00005 -0.00011 -0.00014 0.00000 -0.00006 -0.00009 -0.00004 -0.00010 -0.00013 0.00088 0.00098 0.00092 0.00102 0.00103 0.00114 0.00013 0.00009 0.00013 0.00006 0.00003 0.00006 0.00011 0.00007 0.00011 0.00020 0.00016 0.00021 0.00028 0.00024 0.00029 0.00025 0.00021 0.00026 0.00005 0.00008 0.00009 0.00007 0.00011 0.00011 0.00005 0.00008 0.00009 -0.00019 -0.00022 -0.00019 -0.00016 -0.00018 -0.00016 -0.00022 -0.00025 -0.00022 -0.00023 -0.00031 -0.00016 -0.00024 0.00017 0.00016 0.00010 0.00009 0.00008 0.00005 0.00015 0.00013 0.00272 0.00269 0.00265 0.00264 0.00261 0.00258 0.00005 0.00004 0.00006 0.00006 0.00007 0.00002 0.00009 0.00005 -0.00013 -0.00009 -0.00013 -0.00008 2.68819 2.71835 2.35522 2.92969 2.95338 2.88530 2.09461 2.92646 2.08985 2.09605 2.92252 2.09527 2.08807 2.92309 2.08986 2.09224 2.92441 2.09245 2.09645 2.09863 2.09210 2.67899 2.66065 2.68047 2.86249 2.66805 2.06827 2.67026 2.07205 2.08412 2.08911 2.08971 2.67119 2.06949 2.07001 2.09323 1.93921 1.95251 1.91386 1.94321 1.87031 1.84015 1.97264 1.91893 1.87612 1.91710 1.90450 1.87135 1.96135 1.87329 1.91263 1.89988 1.94252 1.87057 1.94959 1.90298 1.90760 1.91391 1.92061 1.86723 1.93883 1.90957 1.91749 1.92634 1.90775 1.86232 1.93899 1.91110 1.92190 1.90239 1.92350 1.86433 2.14121 1.90495 2.23680 2.10752 2.03304 2.13997 2.03714 2.12690 2.11915 2.08411 2.07925 2.11982 2.12496 2.06927 2.08895 1.93581 1.94492 1.92945 1.88969 1.88821 1.87355 2.08636 2.09303 2.10379 2.09378 2.09239 2.09700 0.00765 -3.11319 -1.26695 1.95087 -0.89219 -3.04124 1.21042 1.29150 -0.85755 -2.88907 -2.95651 1.17762 -0.85390 0.91248 -1.17570 3.08178 -1.27642 2.91859 0.89288 3.00292 0.91475 -1.11096 2.95121 -0.16816 -1.15049 2.01332 0.87196 -2.24742 0.92826 -1.18977 3.05789 3.07833 0.96030 -1.07523 -1.15809 3.00707 0.97154 -0.96572 -3.09681 1.14734 1.10690 -1.02419 -3.06322 -3.11839 1.03371 -1.00532 -0.96420 1.13803 -3.10023 1.14749 -3.03347 -0.98854 -3.08633 -0.98410 1.06083 0.98468 -1.12268 3.11978 3.10600 0.99863 -1.04209 -1.13409 3.04173 1.00100 -3.06800 0.07115 -0.00742 3.13173 3.07292 -0.06670 0.00911 -3.13051 -0.00010 3.13966 -3.13927 0.00050 -2.91866 -0.81198 1.27004 0.22039 2.32706 -1.87410 -0.00306 3.13864 3.13652 -0.00497 0.00581 -3.14097 -3.13394 0.00247 -0.00417 -3.14056 3.13732 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.006560 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.954599e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 9 10 9 4 5 9 17 6 18 19 7 20 21 8 22 23 8 24 25 26 27 11 12 13 14 15 28 16 29 30 31 32 16 33 34 1.4224 1.4385 1.2464 1.5503 1.5629 1.5268 1.1084 1.5486 1.1059 1.1092 1.5465 1.1088 1.105 1.5468 1.1059 1.1072 1.5475 1.1073 1.1094 1.1105 1.1071 1.4177 1.4079 1.4184 1.5148 1.4119 1.0945 1.4131 1.0965 1.1029 1.1055 1.1058 1.4135 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 5 5 9 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 1 1 2 1 1 11 10 10 13 10 10 15 11 11 16 11 11 11 30 30 31 12 12 16 13 13 15 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 10 5 9 17 9 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 2 3 3 11 12 12 13 14 14 15 28 28 16 29 29 30 31 32 31 32 32 16 33 33 15 34 34 119.9365 111.1068 111.8783 109.6585 111.3297 107.1569 105.4359 113.0264 109.9489 107.4931 109.8403 109.1174 107.2202 112.3776 107.3285 109.5853 108.8539 111.3023 107.176 111.7041 109.0317 109.2972 109.6574 110.0427 106.9863 111.0804 109.4115 109.8651 110.3721 109.3088 106.7043 111.0954 109.4976 110.1155 108.9979 110.2111 106.8188 122.6845 109.1466 128.1566 120.7465 116.487 122.6141 116.7189 121.8559 121.4251 119.4088 119.1349 121.4562 121.7499 118.5623 119.6877 110.9156 111.4372 110.5456 108.2707 108.1844 107.3492 119.5399 119.9223 120.5377 119.966 119.885 120.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 5 5 5 9 9 9 17 17 17 4 4 4 9 9 9 17 17 17 4 4 5 5 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 12 12 1 1 11 11 10 10 14 14 10 10 10 13 13 13 10 10 28 28 11 11 29 29 12 12 33 1 1 1 1 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 16 16 16 2 3 11 12 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 1 2 1 2 1 2 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 13 14 13 14 15 28 15 28 16 29 16 29 30 31 32 30 31 32 16 33 16 33 15 34 15 34 13 34 13 0.4396 -178.3768 -72.6359 111.7355 -51.1105 -174.2437 69.3581 74.0001 -49.1332 -165.5314 -169.3831 67.4836 -48.9146 52.2839 -67.3561 176.581 -73.1339 167.2261 51.1632 172.0573 52.4173 -63.6456 169.0419 -9.6913 -65.9709 115.2959 49.9003 -128.8328 53.1782 -68.174 175.197 176.3716 55.0193 -61.6097 -66.3597 172.288 55.6591 -55.3432 -177.4435 65.7258 63.4049 -58.6955 -175.5261 -178.6849 59.2147 -57.6159 -55.2473 65.1993 -177.6349 65.7419 -173.8116 -56.6457 -176.8363 -56.3897 60.7761 56.4293 -64.3124 178.7615 177.9695 57.2278 -59.6983 -64.9662 174.2922 57.366 -175.7704 4.0942 -0.416 179.4486 176.0556 -3.8307 0.516 -179.3703 -0.0104 179.8865 -179.8757 0.0212 -167.3826 -46.6771 72.6161 12.4757 133.1813 -107.5256 -0.178 179.8281 179.7055 -0.2883 0.3289 -179.9654 -179.5668 0.1389 -0.2312 -179.9361 179.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341762 0.000000 2.350421 2.412080 0.000000 3.709775 2.771043 1.530022 0.000000 2.803572 3.471274 1.529980 2.548188 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13230 0.85930 0.94447 0.90888 1.02020 1.26224 1.17654 0.16939 0.44614 0.36052 1.13249 0.85915 0.97611 0.84175 1.30539 1.02433 1.06655 0.40586 0.35729 0.20735 1.17422 0.81400 0.72361 0.61025 0.85665 0.90232 0.90911 0.06647 0.05971 0.07966 1.17424 0.81422 0.72262 0.63440 0.89229 0.90279 0.88630 0.14292 0.16756 0.09189 1.17424 0.81421 0.72308 0.63586 0.93160 0.85612 0.89513 0.19593 0.05984 0.15741 1.17423 0.81425 0.72278 0.61422 0.92291 0.86808 0.89325 0.20618 0.06412 0.15285 1.17424 0.81422 0.72298 0.61807 0.89783 0.89367 0.89137 0.13686 0.14540 0.11504 1.17425 0.81425 0.72415 0.60550 0.88927 0.89098 0.89969 0.14585 0.11007 0.13435 1.17460 0.81382 0.80500 0.25736 0.88744 0.72372 0.84676 0.08822 0.16991 0.07910 1.17430 0.81379 0.77090 0.29292 0.77709 0.96859 0.84672 -0.00150 -0.03685 0.14661 1.17431 0.81390 0.75912 0.34384 0.91528 0.90512 0.80412 -0.07257 -0.11866 0.13092 1.17432 0.81402 0.75416 0.51288 0.91458 0.92711 0.80806 0.04998 0.16584 0.22666 1.17436 0.81402 0.75348 0.53245 0.90414 0.93060 0.79910 0.07256 0.19394 0.22616 1.17413 0.81427 0.72302 0.73202 0.92501 0.89526 0.93884 0.20334 0.18036 0.23279 1.17437 0.81414 0.75528 0.51183 0.90921 0.92548 0.79294 0.06631 0.08875 0.18609 1.17438 0.81412 0.75595 0.51349 0.92539 0.90856 0.79281 0.15517 -0.01506 0.21359 0.51585 0.23877 0.51595 0.26080 0.51885 0.27801 0.51830 0.27735 0.51719 0.24540 0.51709 0.23814 0.52007 0.28078 0.51978 0.27577 0.52159 0.26784 0.51917 0.28984 0.52018 0.27474 0.51662 0.23401 0.52031 0.23704 0.51417 0.25685 0.51185 0.24998 0.51223 0.24210 0.52002 0.24607 0.52041 0.24691 -0.2240 -0.7745 1.1618 1.4141 -85.7807 -89.1004 -100.6214 -0.3881 -3.9112 4.3136 6.0534 2.7338 -8.7872 -0.3881 -3.9112 4.3136 56.7969 14.5810 4.7295 23.1859 12.7256 -11.3859 1.7456 -0.2081 4.1558 5.0708 -4026.0594 -857.2798 -463.6097 7.5710 -90.3695 -6.4200 11.2002 2.5431 -0.4717 -804.9852 -793.5390 -221.9890 19.6431 -4.0264 -6.1220 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343357 0.000000 2.403947 2.497177 0.000000 3.779074 2.917792 1.550321 0.000000 2.982415 3.536844 1.562901 2.567340 0.000000 4.535816 3.214226 2.584557 1.548620 2.990022 0.000000 3.877330 3.756357 2.583557 2.991685 1.546519 2.551595 0.000000 4.866128 4.089483 3.013341 2.561762 2.551113 1.546824 1.547527 0.000000 1.422400 1.246359 1.526809 2.549262 2.551416 3.217336 3.196184 3.816219 0.000000 1.438515 2.820269 3.768829 5.008049 4.324396 5.619722 4.995702 6.010100 2.476845 0.000000 2.482796 3.244536 4.572475 5.717356 4.854976 5.980084 5.135567 6.214133 3.219042 1.417665 0.000000 2.420350 3.757198 4.642786 5.832701 5.390481 6.660235 6.252606 7.197315 3.459103 1.407913 2.478616 0.000000 3.747880 4.398899 5.936932 7.044550 6.266527 7.299877 6.524931 7.585631 4.532209 2.414515 1.418417 2.815419 0.000000 2.954357 3.255040 4.425089 5.445581 4.357371 5.351031 4.214031 5.323384 3.276627 2.563392 1.514751 3.869044 2.558674 0.000000 3.721955 4.794935 5.997172 7.141767 6.690672 7.863675 7.430384 8.403619 4.713702 2.434711 2.865537 1.411885 2.447454 4.380278 0.000000 4.235629 5.057858 6.542484 7.667712 7.061024 8.140555 7.544366 8.570474 5.147003 2.800131 2.473457 2.441173 1.413051 3.864409 1.413510 0.000000 2.516779 3.183208 1.108405 2.188203 2.166392 3.527153 3.508621 3.968101 2.112005 3.894119 4.952589 4.480481 6.243866 5.078911 5.887973 6.643091 0.000000 3.988665 2.783168 2.190071 1.105896 3.524907 2.187179 3.984976 3.515907 2.719116 5.049635 5.841696 5.690335 7.063243 5.773083 6.944851 7.548153 2.575166 0.000000 4.528191 3.992709 2.160453 1.109178 2.853610 2.180277 3.419698 2.850558 3.470564 5.852992 6.650145 6.598954 7.996886 6.384813 7.958234 8.574978 2.418593 1.783132 0.000000 3.868914 4.483035 2.168941 2.835996 1.108767 3.380641 2.174703 2.808573 3.474817 5.264848 5.898129 6.209964 7.298038 5.443189 7.553649 8.025057 2.409041 3.850200 2.673420 0.000000 2.599703 3.825994 2.195760 3.519865 1.104957 3.998512 2.203236 3.519915 2.728162 3.835870 4.337143 4.891562 5.702032 3.931812 6.136376 6.475996 2.517000 4.356965 3.849805 1.781539 0.000000 4.312077 2.576561 2.889306 2.176730 3.417800 1.105891 2.839613 2.183243 2.958266 5.168481 5.356639 6.250164 6.596231 4.698389 7.336253 7.483418 3.913261 2.479403 3.086579 4.076781 4.254766 0.000000 5.562360 4.067734 3.529042 2.181114 3.985581 1.107162 3.511679 2.189143 4.203835 6.624066 6.997081 7.598803 8.279571 6.376397 8.790436 9.090656 4.342576 2.526607 2.478489 4.190656 5.037574 1.778820 0.000000 4.634433 4.790744 3.534473 3.999452 2.180825 3.514687 1.107266 2.194057 4.175429 5.702637 5.729830 6.979898 7.079438 4.687986 8.116675 8.157470 4.326388 5.037184 4.253111 2.493715 2.532481 3.848469 4.356751 0.000000 3.564008 3.241684 2.877555 3.397598 2.188255 2.829566 1.109386 2.181956 2.920359 4.434798 4.331747 5.780689 5.672106 3.258284 6.835661 6.786984 3.886219 4.206250 4.092451 3.095015 2.530428 2.668174 3.842548 1.778463 0.000000 5.497949 4.951858 3.405389 2.846673 2.819394 2.184645 2.178776 1.110543 4.519820 6.759518 7.092097 7.875910 8.490730 6.265981 9.150152 9.419444 4.152523 3.857009 2.686845 2.621318 3.830153 3.096792 2.499641 2.502962 3.092937 0.000000 5.660794 4.674115 4.025406 3.520110 3.512940 2.190018 2.191861 1.107083 4.607212 6.670116 6.668658 7.927361 7.979839 5.598712 9.048518 9.068666 5.030053 4.353342 3.855585 3.817274 4.367544 2.502569 2.535552 2.535732 2.505553 1.780567 0.000000 2.604597 4.021651 4.495487 5.646917 5.383909 6.690659 6.448840 7.305513 3.562880 2.163457 3.455316 1.094476 3.909478 4.726602 2.191823 3.444175 4.089857 5.437289 6.284857 6.057845 4.951971 6.423712 7.575192 7.208613 6.147716 7.865373 8.141395 0.000000 4.641320 5.071757 6.701410 7.749330 6.897139 7.818327 6.947333 8.008258 5.310850 3.409776 2.168259 3.911881 1.096476 2.752222 3.438993 2.175706 7.118475 7.814170 8.731981 7.956802 6.337765 7.042829 8.782656 7.415864 6.001848 8.964830 8.268362 5.005922 0.000000 4.019105 4.256301 5.488495 6.463261 5.290230 6.223518 4.971464 6.082325 4.371303 3.462696 2.168761 4.640007 2.665196 1.102861 4.883753 4.072529 6.162713 6.806448 7.402602 6.355267 4.820977 5.517124 7.215540 5.289714 3.961772 7.046488 6.204850 5.589469 2.406124 0.000000 2.759125 3.501905 3.990495 5.136760 3.591548 5.081113 3.493411 4.800618 3.161701 2.814519 2.177311 4.173031 3.360843 1.105515 4.891537 4.564136 4.626856 5.651459 5.956073 4.625075 3.038939 4.629107 6.157355 3.819893 2.667888 5.641495 5.146162 4.881721 3.635614 1.789676 0.000000 3.136241 2.609348 4.124097 4.871015 4.227298 4.589897 3.871919 4.718057 2.960488 2.967362 2.166340 4.278719 3.205341 1.105819 4.881864 4.446118 4.933693 5.135219 5.882319 5.332825 4.086243 3.805428 5.546157 4.502005 2.837707 5.743553 4.909975 5.050352 3.386420 1.788947 1.781596 0.000000 4.594477 5.663861 6.784261 7.893521 7.560948 8.724180 8.398813 9.335858 5.573786 3.428298 3.960657 2.176070 3.443423 5.475394 1.095126 2.184119 6.545472 7.610967 8.656220 8.358379 7.011572 8.230480 9.612379 9.100428 7.856879 10.039788 10.024023 2.529362 4.347865 5.959298 5.965698 5.956897 0.000000 5.330815 6.060366 7.632572 8.731681 8.141960 9.168829 8.581045 9.605633 6.222103 3.895496 3.459218 3.436205 2.176944 4.734871 2.180186 1.095400 7.729666 8.576703 9.652060 9.110654 7.538940 8.466428 10.101053 9.168212 7.784261 10.477528 10.059705 4.356998 2.501903 4.751825 5.486006 5.316549 2.520107 0.000000 1.2874327 0.2796664 0.2609605 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= 193 193 193 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8058 LenP2D= 26644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.433041876861 -693.423754656733 0.009287220128 -693.661359028745 -0.237604372011 -692.970881313156 0.690477715588 -693.756481102490 -0.785599789334 -693.816103845315 -0.059622742825 -693.818832201154 -0.002728355838 -693.818940605985 -0.000108404831 -693.818956266485 -0.000015660501 -693.818958871917 -0.000002605432 -693.819086263849 -0.000127391932 -693.819086715268 -0.000000451420 -693.819086610355 0.000000104914 -693.819086742845 -0.000000132490 -693.819086750108 -0.000000007263 -693.819086750395 -0.000000000287 -693.819086750485 -0.000000000091 -693.819086750471 0.000000000014 -693.819086750 18 6.913875545642e+02 -3.861043500367e+03 1.353467663662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.81336357e-02 -3.04692967e-01 4.57086589e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004233885 -0.000623039 0.005036362 0.021051330 0.002868299 -0.031251173 -0.000896981 0.007126086 0.000663148 -0.006802674 0.002592322 -0.001286975 -0.008307698 -0.007211386 0.011223940 -0.000704087 0.000637532 -0.005772062 -0.000821098 -0.002084847 -0.000019176 -0.002769498 -0.003114830 -0.002739020 -0.034139193 0.002574737 0.019477075 0.008806203 0.006172800 0.007074266 0.001255196 -0.028047594 -0.005952748 0.010204363 0.016740262 0.002386691 0.010219257 -0.000452217 -0.003293498 -0.003552219 -0.006279028 0.003975248 0.008196069 0.010357599 0.000804940 0.011477995 -0.001757742 -0.005518902 0.001932689 0.002368385 0.007817707 0.004305731 0.003963637 -0.001592762 -0.005419483 0.002054463 0.005274751 -0.006104429 0.002054139 0.004112228 0.006133251 0.002345580 0.002901100 0.005793376 -0.000532265 -0.003624806 -0.005025570 0.003371843 -0.004372234 -0.000788112 -0.006245676 0.004096126 0.006497457 -0.002903900 -0.005248575 -0.006857809 0.001182783 0.005112896 -0.003302619 -0.005199160 -0.004695845 -0.004272861 0.004360417 0.002687620 -0.000579964 -0.006291413 -0.001329801 0.003063750 -0.003511941 -0.002720611 -0.006500847 0.000212429 0.003265974 -0.007598638 -0.001421146 -0.004259807 0.003664652 0.005132030 0.000200851 0.006076346 -0.000439156 -0.002432927 0.034139193 0.007873779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -693.835289369909 -693.835309705928 -0.000020336019 -693.835309642074 0.000000063854 -693.835309748410 -0.000000106336 -693.835309787742 -0.000000039332 -693.835309790441 -0.000000002699 -693.835309790535 -0.000000000094 -693.835309790556 -0.000000000021 -693.835309791 8 6.902449121264e+02 -3.808305208692e+03 1.327831713547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.807953 -18.764431 -10.029911 -9.963664 -9.922135 -9.919908 -9.909993 -9.909252 -9.907625 -9.907310 -9.899492 -9.893399 -9.891862 -9.891352 -9.887470 -9.882902 -1.009373 -0.938497 -0.782282 -0.757691 -0.704063 -0.694294 -0.672543 -0.667131 -0.625366 -0.593025 -0.549505 -0.547187 -0.541191 -0.510882 -0.489879 -0.444276 -0.438071 -0.429360 -0.425304 -0.409616 -0.398018 -0.390306 -0.386162 -0.376704 -0.371190 -0.365426 -0.350150 -0.346402 -0.334841 -0.330529 -0.328627 -0.322003 -0.314879 -0.310632 -0.301132 -0.295713 -0.277861 -0.266647 -0.260176 -0.259429 -0.231313 -0.222864 -0.213656 -0.053746 -0.037375 -0.035222 0.056117 0.086223 0.089461 0.092037 0.105270 0.106630 0.109853 0.120169 0.126606 0.133688 0.138230 0.139698 0.144383 0.153754 0.159882 0.164656 0.169152 0.173617 0.179006 0.184756 0.188061 0.190578 0.192957 0.206752 0.211226 0.216700 0.220703 0.225801 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15.955869 15.955378 15.957033 15.954452 15.956179 15.955316 15.955916 15.957977 15.957976 15.955465 15.958174 15.958536 15.958143 2.496839 2.805843 1.543568 1.348514 1.533682 1.561651 1.571659 1.443650 1.537545 1.647951 1.475131 1.402654 1.494550 1.399861 1.419121 1.311653 1.093054 1.434426 1.210248 1.854693 1.186615 1.290386 1.221000 1.055890 1.305721 1.382034 1.495418 1.222945 1.284843 1.161287 1.329504 1.390815 1.170885 1.464737 1.636922 1.213435 1.290786 1.851150 1.391889 1.629625 2.018583 1.345877 1.571257 2.115996 1.437678 1.636325 1.806888 1.540992 1.439675 1.304258 1.082486 1.238384 1.265668 1.194359 1.230037 1.211414 1.251569 1.127354 0.983741 1.501072 1.083719 1.274241 1.322601 1.418890 1.226865 1.470198 1.626036 1.478178 1.465360 1.454114 1.168427 1.190487 1.184629 1.395694 1.115956 1.455246 1.508842 1.345597 1.358443 1.718900 1.235473 1.343081 1.356409 1.510532 1.418660 1.362890 1.476674 1.445012 1.676913 1.773789 1.580022 1.780609 2.030478 1.670177 1.499217 1.695729 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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 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 -18.80795 -18.76443 -10.02991 -9.96366 -9.92214 -9.91991 -9.90999 -9.90925 -9.90762 -9.90731 -9.89949 -9.89340 -9.89186 -9.89135 -9.88747 -9.88290 -1.00937 -0.93850 -0.78228 -0.75769 -0.70406 -0.69429 -0.67254 -0.66713 -0.62537 -0.59302 -0.54950 -0.54719 -0.54119 -0.51088 -0.48988 -0.44428 -0.43807 -0.42936 -0.42530 -0.40962 -0.39802 -0.39031 -0.38616 -0.37670 -0.37119 -0.36543 -0.35015 -0.34640 -0.33484 -0.33053 -0.32863 -0.32200 -0.31488 -0.31063 -0.30113 -0.29571 -0.27786 -0.26665 -0.26018 -0.25943 -0.23131 -0.22286 -0.21366 -0.05375 -0.03738 -0.03522 0.05612 0.08622 0.08946 0.09204 0.10527 0.10663 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6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13235 0.85931 0.94332 0.91547 0.98788 1.26112 1.18245 0.18003 0.47174 0.38379 1.13253 0.85912 0.97667 0.85560 1.29935 1.01883 1.06047 0.41619 0.37071 0.21140 1.17430 0.81404 0.72146 0.63250 0.84347 0.89651 0.89154 0.05782 0.08339 0.06163 1.17429 0.81423 0.72159 0.65070 0.87728 0.89315 0.88619 0.13530 0.16215 0.10720 1.17431 0.81422 0.72315 0.64810 0.92097 0.84868 0.88113 0.19279 0.06478 0.15667 1.17428 0.81427 0.72155 0.63207 0.91610 0.85796 0.88586 0.19304 0.07207 0.15356 1.17429 0.81425 0.72166 0.63572 0.88603 0.88188 0.88824 0.12858 0.14189 0.12629 1.17431 0.81428 0.72290 0.62488 0.87787 0.88725 0.88676 0.14187 0.12348 0.12561 1.17473 0.81381 0.80797 0.29848 0.85855 0.70841 0.83953 0.09025 0.16823 0.06476 1.17444 0.81387 0.76923 0.35440 0.74596 0.93818 0.84631 -0.02226 -0.03255 0.15098 1.17440 0.81396 0.75792 0.38612 0.91257 0.87938 0.78835 -0.09248 -0.10122 0.14722 1.17437 0.81408 0.75382 0.53559 0.91279 0.90792 0.80083 0.04235 0.17470 0.24097 1.17440 0.81406 0.75369 0.54357 0.90295 0.91484 0.79074 0.05586 0.19231 0.24289 1.17417 0.81427 0.72118 0.74308 0.91360 0.89175 0.93272 0.20322 0.18907 0.23309 1.17441 0.81418 0.75524 0.52270 0.91295 0.90707 0.78565 0.05411 0.08886 0.20329 1.17441 0.81417 0.75540 0.52451 0.93200 0.88965 0.78366 0.14405 0.00772 0.20928 0.51128 0.24698 0.51292 0.27149 0.51374 0.28618 0.51336 0.28636 0.51321 0.25681 0.51206 0.24338 0.51517 0.28968 0.51477 0.28514 0.51482 0.27775 0.51346 0.30177 0.51518 0.28234 0.51207 0.24004 0.51600 0.25145 0.51129 0.26416 0.50779 0.25948 0.50525 0.23060 0.51551 0.25386 0.51573 0.25654 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317465 -0.200864 -0.176648 -0.422077 -0.424786 -0.420767 -0.398835 -0.379209 0.175268 0.261442 0.333790 -0.357413 -0.385326 -0.816172 -0.218457 -0.234844 0.241743 0.215597 0.200074 0.200274 0.229973 0.244553 0.195158 0.200086 0.207426 0.184772 0.202477 0.247893 0.232551 0.224550 0.232732 0.264142 0.230633 0.227729 0.00000 -1.85886594e-01 -1.83844680e-01 5.44385557e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4725 -0.4673 1.3837 1.5350 -84.1176 -89.2585 -101.7346 -0.6097 -3.3085 4.3597 7.5859 2.4451 -10.0310 -0.6097 -3.3085 4.3597 59.6144 18.3754 12.4976 19.6958 13.7956 -2.9128 -1.9918 1.9421 3.7306 8.6385 -4400.8401 -812.9473 -483.9650 -14.9827 -73.0184 -27.8016 -12.2489 -17.4076 -28.4837 -874.5670 -886.6186 -213.3878 27.9150 -6.2507 -12.2432 0 -693.8353098 7.537E-9 1.17E-5 5.6399532,1.8178614,-7.4578146,-0.45329,-2.4597606,3.241358 C01 [X(C14H18O2)] -0.1858866 -0.1838447 0.5443856 @ 0.000019049 0.000004154 -0.000016410 0.000002022 0.000009230 -0.000006127 -0.000027155 -0.000039843 0.000041839 -0.000000517 0.000007902 -0.000007267 0.000002986 0.000033787 -0.000014476 0.000003554 0.000011735 0.000009124 -0.000005832 0.000003785 -0.000009761 -0.000000870 0.000005189 -0.000005969 0.000014987 -0.000000698 0.000000862 -0.000034519 -0.000023573 0.000020855 -0.000008854 0.000004291 -0.000001503 0.000027362 0.000004267 0.000011186 0.000013250 0.000001975 -0.000011063 -0.000001868 -0.000009064 -0.000010700 -0.000008370 0.000003359 0.000013796 0.000003332 -0.000021711 -0.000005177 0.000005936 0.000007283 0.000007287 0.000008625 0.000009669 0.000009252 0.000002865 0.000005715 0.000009697 -0.000000865 -0.000008483 0.000005371 0.000003278 -0.000012253 0.000000288 0.000004811 0.000010946 -0.000006676 -0.000000172 0.000014149 -0.000002414 -0.000005154 -0.000002918 -0.000003754 -0.000001002 -0.000000920 -0.000010720 -0.000005248 0.000005767 -0.000002422 -0.000002288 0.000006015 -0.000008891 0.000000769 -0.000006932 0.000012737 -0.000005238 -0.000006037 -0.000007703 -0.000000415 -0.000004417 -0.000003818 -0.000009812 0.000002773 -0.000008766 -0.000002288 -0.000000736 -0.000011231 0.000005143 -0.000008516 0.000012510 0.000002501 -0.000005890 0.000000046 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087765 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5278.inp" -scrdir="/scratch/" chk=000087765-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087765 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 16 16 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 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000104 0.069206 0.029622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.510773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.3932605470 196 456 196 59 59 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 34 34 34 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343357 0.000000 2.403947 2.497177 0.000000 3.779074 2.917792 1.550322 0.000000 2.982414 3.536843 1.562901 2.567341 0.000000 4.535817 3.214226 2.584558 1.548621 2.990022 0.000000 3.877329 3.756357 2.583557 2.991685 1.546518 2.551595 0.000000 4.866129 4.089483 3.013341 2.561762 2.551113 1.546825 1.547527 0.000000 1.422400 1.246360 1.526808 2.549262 2.551415 3.217336 3.196183 3.816219 0.000000 1.438515 2.820269 3.768829 5.008048 4.324395 5.619722 4.995701 6.010100 2.476845 0.000000 2.482797 3.244537 4.572476 5.717355 4.854975 5.980084 5.135566 6.214133 3.219042 1.417665 0.000000 2.420350 3.757198 4.642786 5.832700 5.390480 6.660235 6.252606 7.197315 3.459103 1.407913 2.478616 0.000000 3.747880 4.398899 5.936932 7.044550 6.266526 7.299877 6.524930 7.585631 4.532209 2.414515 1.418417 2.815420 0.000000 2.954357 3.255040 4.425089 5.445581 4.357371 5.351032 4.214031 5.323385 3.276626 2.563392 1.514750 3.869044 2.558673 0.000000 3.721955 4.794936 5.997172 7.141768 6.690672 7.863676 7.430384 8.403620 4.713702 2.434712 2.865538 1.411886 2.447455 4.380278 0.000000 4.235629 5.057859 6.542484 7.667712 7.061023 8.140556 7.544365 8.570474 5.147003 2.800131 2.473458 2.441173 1.413051 3.864409 1.413510 0.000000 2.516780 3.183208 1.108405 2.188204 2.166392 3.527154 3.508620 3.968101 2.112005 3.894119 4.952590 4.480481 6.243866 5.078911 5.887974 6.643091 0.000000 3.988665 2.783168 2.190071 1.105895 3.524907 2.187179 3.984976 3.515907 2.719116 5.049635 5.841696 5.690334 7.063243 5.773083 6.944852 7.548153 2.575167 0.000000 4.528192 3.992709 2.160453 1.109178 2.853610 2.180277 3.419697 2.850559 3.470564 5.852992 6.650145 6.598953 7.996886 6.384813 7.958234 8.574978 2.418593 1.783132 0.000000 3.868914 4.483035 2.168941 2.835996 1.108768 3.380641 2.174703 2.808573 3.474817 5.264848 5.898129 6.209964 7.298038 5.443189 7.553650 8.025058 2.409041 3.850199 2.673419 0.000000 2.599702 3.825994 2.195759 3.519865 1.104957 3.998512 2.203236 3.519915 2.728161 3.835870 4.337143 4.891562 5.702031 3.931812 6.136376 6.475995 2.516999 4.356965 3.849805 1.781540 0.000000 4.312077 2.576561 2.889307 2.176729 3.417800 1.105891 2.839612 2.183243 2.958266 5.168481 5.356639 6.250164 6.596231 4.698389 7.336253 7.483418 3.913261 2.479403 3.086579 4.076781 4.254766 0.000000 5.562360 4.067734 3.529043 2.181114 3.985582 1.107161 3.511679 2.189144 4.203835 6.624065 6.997081 7.598803 8.279571 6.376398 8.790437 9.090656 4.342576 2.526607 2.478489 4.190656 5.037574 1.778820 0.000000 4.634433 4.790744 3.534474 3.999453 2.180826 3.514687 1.107267 2.194057 4.175429 5.702637 5.729830 6.979898 7.079438 4.687986 8.116676 8.157470 4.326388 5.037184 4.253111 2.493716 2.532482 3.848469 4.356751 0.000000 3.564008 3.241684 2.877555 3.397599 2.188255 2.829566 1.109386 2.181956 2.920359 4.434798 4.331746 5.780689 5.672105 3.258284 6.835661 6.786984 3.886220 4.206250 4.092451 3.095016 2.530428 2.668174 3.842549 1.778463 0.000000 5.497948 4.951857 3.405389 2.846674 2.819394 2.184645 2.178776 1.110543 4.519820 6.759517 7.092096 7.875909 8.490729 6.265981 9.150152 9.419444 4.152522 3.857009 2.686845 2.621317 3.830152 3.096791 2.499641 2.502961 3.092937 0.000000 5.660794 4.674114 4.025407 3.520110 3.512940 2.190017 2.191862 1.107083 4.607212 6.670115 6.668658 7.927361 7.979839 5.598713 9.048518 9.068666 5.030053 4.353342 3.855585 3.817274 4.367544 2.502569 2.535552 2.535732 2.505553 1.780567 0.000000 2.604597 4.021650 4.495486 5.646917 5.383908 6.690659 6.448839 7.305513 3.562880 2.163457 3.455316 1.094475 3.909477 4.726601 2.191823 3.444174 4.089857 5.437289 6.284857 6.057845 4.951970 6.423712 7.575191 7.208613 6.147716 7.865372 8.141394 0.000000 4.641320 5.071758 6.701410 7.749330 6.897139 7.818327 6.947333 8.008259 5.310850 3.409777 2.168259 3.911882 1.096476 2.752222 3.438994 2.175707 7.118475 7.814171 8.731981 7.956803 6.337765 7.042829 8.782657 7.415864 6.001848 8.964830 8.268362 5.005922 0.000000 4.019104 4.256301 5.488495 6.463261 5.290229 6.223519 4.971464 6.082325 4.371303 3.462696 2.168761 4.640007 2.665195 1.102861 4.883754 4.072528 6.162713 6.806448 7.402602 6.355267 4.820977 5.517124 7.215541 5.289714 3.961772 7.046487 6.204851 5.589469 2.406124 0.000000 2.759125 3.501906 3.990495 5.136760 3.591547 5.081113 3.493411 4.800619 3.161701 2.814519 2.177311 4.173031 3.360842 1.105515 4.891537 4.564136 4.626857 5.651460 5.956073 4.625076 3.038939 4.629107 6.157356 3.819893 2.667888 5.641494 5.146163 4.881720 3.635614 1.789675 0.000000 3.136241 2.609348 4.124097 4.871015 4.227298 4.589897 3.871919 4.718058 2.960488 2.967362 2.166339 4.278718 3.205340 1.105819 4.881864 4.446118 4.933693 5.135220 5.882319 5.332826 4.086243 3.805428 5.546157 4.502005 2.837708 5.743553 4.909975 5.050351 3.386420 1.788947 1.781596 0.000000 4.594477 5.663862 6.784261 7.893521 7.560947 8.724180 8.398812 9.335858 5.573786 3.428298 3.960657 2.176070 3.443423 5.475394 1.095125 2.184119 6.545472 7.610967 8.656220 8.358379 7.011572 8.230480 9.612379 9.100428 7.856879 10.039787 10.024022 2.529362 4.347865 5.959298 5.965698 5.956897 0.000000 5.330815 6.060366 7.632572 8.731681 8.141959 9.168830 8.581044 9.605633 6.222103 3.895497 3.459218 3.436206 2.176945 4.734871 2.180186 1.095400 7.729666 8.576703 9.652060 9.110654 7.538940 8.466428 10.101053 9.168212 7.784261 10.477528 10.059705 4.356998 2.501903 4.751824 5.486006 5.316548 2.520107 0.000000 C14H18O2 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 0 200.14859999999993 AuxInfo=1/0/N:14,8,6,7,16,15,13,4,5,12,11,3,10,9,2,1/E:(3,4)(8,9)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.1/rA:34OO1CCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s10;s11;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2874326 0.2796664 0.2609605 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= 8778 NPrTT= 44346 LenC2= 8058 LenP2D= 26644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.21D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -693.472496376684 -693.428177580506 0.044318796178 -693.664433867857 -0.236256287352 -693.058818690454 0.605615177403 -693.788452554918 -0.729633864464 -693.831263091522 -0.042810536604 -693.835081287940 -0.003818196418 -693.835207706122 -0.000126418182 -693.835225868396 -0.000018162275 -693.835228607385 -0.000002738989 -693.835203700092 0.000024907293 -693.835204168589 -0.000000468497 -693.835204101931 0.000000066659 -693.835204194391 -0.000000092460 -693.835204199246 -0.000000004855 -693.835204199561 -0.000000000315 -693.835204199577 -0.000000000016 -693.835204199613 -0.000000000036 -693.835204200 18 6.902453129197e+02 -3.808305517281e+03 1.327831739615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 2.55D+02 7.09D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 8.44D+01 2.81D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 2.45D-01 6.36D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 7.33D-05 6.10D-04. 59 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 8.68D-09 7.37D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 8.25D-13 7.78D-08. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 3.66D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.801 3.829 144.806 4.324 -6.891 108.425 304.513 3.753 266.420 15.641 -28.262 205.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2165.400S 2017-06-16T12:48:17.000+02:00 -18.80794 -18.76444 -10.02992 -9.96366 -9.92214 -9.91991 -9.91000 -9.90926 -9.90763 -9.90732 -9.89948 -9.89339 -9.89186 -9.89134 -9.88745 -9.88288 -1.00937 -0.93850 -0.78228 -0.75767 -0.70406 -0.69429 -0.67254 -0.66714 -0.62537 -0.59302 -0.54951 -0.54719 -0.54119 -0.51088 -0.48988 -0.44428 -0.43805 -0.42936 -0.42528 -0.40962 -0.39802 -0.39030 -0.38616 -0.37670 -0.37119 -0.36542 -0.35015 -0.34640 -0.33484 -0.33054 -0.32863 -0.32201 -0.31489 -0.31063 -0.30114 -0.29572 -0.27786 -0.26665 -0.26018 -0.25943 -0.23132 -0.22286 -0.21365 -0.05374 -0.03738 -0.03522 0.05612 0.08622 0.08947 0.09204 0.10528 0.10664 0.10985 0.12017 0.12661 0.13369 0.13823 0.13970 0.14440 0.15376 0.15988 0.16466 0.16915 0.17361 0.17901 0.18477 0.18806 0.19058 0.19296 0.20677 0.21122 0.21672 0.22071 0.22580 0.23125 0.23463 0.25027 0.25858 0.25904 0.27380 0.28328 0.28926 0.29083 0.29871 0.30689 0.31985 0.32663 0.33753 0.34895 0.35351 0.35972 0.36546 0.37187 0.37287 0.38006 0.39013 0.39249 0.39955 0.40717 0.41535 0.41997 0.42615 0.43151 0.44544 0.44796 0.46425 0.47670 0.48435 0.49711 0.49903 0.50837 0.51276 0.52049 0.53229 0.55308 0.58223 0.60323 0.62082 0.62551 0.63905 0.66357 0.68317 0.70808 0.71754 0.72113 0.76141 0.80043 0.81312 0.86388 0.87212 0.90089 0.90924 0.92144 0.92310 0.95419 0.95924 0.97819 0.99085 1.00686 1.01420 1.02941 1.04813 1.07788 1.08493 1.11536 1.12416 1.13783 1.15394 1.15713 1.17320 1.18257 1.20149 1.21015 1.22576 1.26858 1.28225 1.30480 1.32046 1.35595 1.42670 1.44521 1.46151 1.73801 1.77137 22.29990 22.40725 22.50588 22.53067 22.57573 22.61392 22.62157 22.63322 22.65341 22.67178 22.67709 22.68055 22.68508 22.77783 41.54855 41.56685 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317519 -0.200872 -0.176638 -0.421849 -0.424892 -0.420740 -0.398428 -0.379235 0.175170 0.261748 0.333641 -0.357548 -0.385372 -0.816247 -0.218466 -0.234812 0.241812 0.215542 0.199966 0.200218 0.230029 0.244508 0.195143 0.199992 0.207316 0.184744 0.202452 0.247909 0.232570 0.224564 0.232777 0.264178 0.230631 0.227708 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 O O C C C C C C C C C C C C C C -0.317519 -0.200872 0.065175 -0.006341 0.005355 0.018911 0.008880 0.007961 0.175170 0.261748 0.333641 -0.109639 -0.152803 -0.094728 0.012166 -0.007104 0.00000 1.84731114e-01 9.24954252e-02 5.67473410e-01 1.97800750e+02 3.82889857e+00 1.44806213e+02 4.32380705e+00 -6.89106178e+00 1.08424514e+02 -39.8507 -13.7062 -2.8907 -0.0006 0.0002 0.0004 13.3933 44.2880 53.2423 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 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 -26.8111 44.0728 52.9488 76.6849 111.0123 141.5621 156.0777 191.0374 212.0634 250.4428 269.1643 292.2332 327.7963 362.5903 410.0995 424.0410 446.5649 454.2740 504.7779 527.1837 544.3512 603.9381 626.8496 701.0419 731.2076 732.4760 764.0105 777.5372 795.6972 806.3214 829.3367 861.4127 864.8950 867.5844 902.7122 927.1227 944.7020 983.4685 985.8426 1000.7709 1039.1365 1046.3805 1050.1478 1052.2607 1067.9926 1093.3319 1096.5025 1113.7741 1124.2452 1155.2227 1163.6320 1169.9567 1222.6657 1229.8774 1251.8907 1270.9600 1279.1346 1280.5152 1320.6750 1328.8428 1336.1822 1348.2431 1353.5879 1359.8148 1377.6546 1396.0050 1431.5081 1452.8631 1460.2101 1464.6393 1465.8186 1471.5414 1476.4908 1477.1230 1485.0681 1588.0789 1617.7681 1654.9185 2959.5124 2972.0000 2975.3444 2978.6197 2980.6690 2991.2541 3001.2757 3027.9966 3033.6499 3043.8101 3055.2972 3058.9796 3062.3045 3090.9369 3125.2625 3139.3577 3155.3969 3171.0930 3.7024 4.4421 4.6490 4.9437 3.8541 3.1855 1.1509 2.5773 3.0851 2.5986 3.0611 4.2499 2.5588 1.9120 3.9377 3.5314 3.0841 2.9120 2.4972 3.3444 4.1592 5.4555 4.9291 4.3216 2.1626 3.9424 1.7737 1.5284 3.1289 3.5691 3.2575 2.3892 1.4044 1.6976 2.8447 1.3683 1.3911 1.3210 1.6165 2.9081 2.0561 2.0087 1.5757 1.6071 2.6357 1.8589 2.0370 1.2161 1.5996 1.7245 1.9328 1.0878 2.6061 1.3165 1.3845 1.2128 1.4700 1.3472 1.7217 1.3301 1.4352 1.4444 1.4147 1.4890 7.2846 1.2453 2.1757 1.0863 1.0863 1.0773 1.0846 1.0814 2.1694 1.1205 1.2004 6.0600 7.2828 10.7151 1.0638 1.0625 1.0651 1.0644 1.0370 1.0629 1.0807 1.0951 1.1003 1.0982 1.0999 1.1017 1.0975 1.0993 1.0867 1.0894 1.0944 1.1003 0.0016 0.0051 0.0077 0.0171 0.0280 0.0376 0.0165 0.0554 0.0817 0.0960 0.1307 0.2138 0.1620 0.1481 0.3902 0.3741 0.3624 0.3541 0.3749 0.5476 0.7261 1.1724 1.1411 1.2514 0.6813 1.2462 0.6100 0.5444 1.1672 1.3672 1.3201 1.0446 0.6190 0.7529 1.3658 0.6930 0.7315 0.7528 0.9256 1.7161 1.3081 1.2958 1.0238 1.0484 1.7713 1.3092 1.4430 0.8888 1.1912 1.3559 1.5419 0.8773 2.2954 1.1733 1.2784 1.1542 1.4171 1.3015 1.7693 1.3838 1.5097 1.5470 1.5272 1.6222 8.1459 1.4298 2.6269 1.3510 1.3647 1.3615 1.3730 1.3797 2.7865 1.4405 1.5598 9.0047 11.2300 17.2902 5.4900 5.5293 5.5554 5.5642 5.4280 5.6036 5.7352 5.9161 5.9661 5.9947 6.0493 6.0738 6.0639 6.1879 6.2535 6.3258 6.4200 6.5190 0.0095 0.7061 0.2901 1.0189 1.3221 0.3393 1.4733 2.5028 1.7132 3.3000 1.6125 3.8649 2.8557 0.2805 0.4207 1.8762 7.2756 5.8408 0.3185 1.3145 0.6792 0.6124 3.7937 1.2781 18.8995 5.7227 39.7869 0.7175 15.9660 19.2123 0.6187 6.5403 8.4046 16.1105 29.9320 9.3219 2.4767 0.0427 1.1794 91.2350 6.9091 133.7190 21.9203 5.6227 310.5362 29.2666 48.4287 16.6993 21.0843 19.1071 19.4227 1.3632 17.4062 7.2995 0.4580 2.4303 1.1425 4.0452 16.5738 1.3370 1.1215 1.7698 1.4783 7.5371 2.0945 9.3686 6.5732 10.2043 0.6530 21.6344 3.2532 32.1783 21.8814 18.3623 52.8172 11.7575 1.3132 127.6129 40.6244 27.6557 30.6013 18.3643 23.1051 43.4609 39.0949 60.5941 67.4700 25.0408 6.8420 95.4214 10.9309 23.0315 4.8972 11.4519 26.5927 16.3479 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.04 0.02 0.03 0.12 0.06 -0.01 0.06 0.07 -0.02 -0.06 0.09 0.03 0.14 -0.03 0.02 -0.15 -0.02 0.07 0.06 -0.15 0.06 -0.07 -0.11 0.00 0.05 0.05 -0.02 -0.03 -0.01 -0.03 -0.01 0.08 -0.01 -0.05 -0.12 -0.02 0.00 0.05 -0.04 0.01 0.20 0.00 -0.04 -0.15 -0.01 -0.02 -0.06 -0.04 0.12 0.15 -0.05 -0.12 0.16 -0.04 -0.04 0.14 0.01 0.17 0.01 0.04 0.23 -0.05 0.04 -0.18 -0.06 0.01 -0.23 0.01 0.09 0.12 -0.21 0.08 0.04 -0.19 0.04 -0.04 -0.08 0.09 -0.12 -0.20 0.00 -0.06 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