Gaussian 09 GINC-KIMIK2133 CBGUSER 000029192 EM64L-G09RevD.01 3-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 240.17269999999985 1 1 AuxInfo=1/0/N:14,15,17,19,8,9,10,16,12,7,13,6,5,11,18,4,3,2,1/E:(1,2)(5,6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.4,18.1/rA:44OO1N4NC3C3CCCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s1s5;s6;s11;s7;s7;s12s13;s13;s1s2s4;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11593.inp" -scrdir="/scratch/" chk=000029192.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 000029192 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 11 18 18 5 8 9 10 18 19 41 6 11 7 12 14 15 20 21 22 23 24 25 26 27 28 29 13 16 30 16 17 31 32 33 34 35 36 37 38 39 40 42 43 44 1.3643 1.407 1.2275 1.5307 1.5261 1.5261 1.5274 1.3797 1.4445 1.0154 1.3565 1.357 1.4939 1.3949 1.5396 1.5394 1.0713 1.0971 1.0925 1.0933 1.0919 1.0971 1.094 1.0934 1.1012 1.0962 1.3949 1.3947 1.0866 1.3949 1.4933 1.0956 1.096 1.0944 1.0947 1.0959 1.0956 1.0869 1.0938 1.0947 1.0967 1.0927 1.0925 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 5 5 5 8 8 9 18 18 19 3 3 6 5 5 7 6 6 6 14 14 15 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 5 6 6 16 11 11 16 7 7 7 31 31 32 7 7 7 34 34 35 12 12 13 13 13 13 38 38 39 1 1 2 4 4 4 42 42 43 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 8 9 10 9 10 10 19 41 41 6 11 11 7 12 12 14 15 20 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 13 13 16 30 30 16 17 17 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 38 39 40 39 40 40 2 4 4 42 43 44 43 44 44 114.8245 108.7488 108.7689 112.2128 110.8476 108.1507 108.1261 123.5683 118.1834 118.2467 117.2187 116.9388 125.8425 124.0334 117.081 118.8856 112.3874 112.4007 116.624 109.9189 102.2285 102.4003 108.2541 112.6554 111.0942 105.2057 106.032 113.0857 113.0014 108.2254 110.7634 105.0895 112.767 106.5206 111.1512 105.4388 111.4652 103.2182 120.2474 103.5732 123.0693 119.8615 117.0693 120.006 121.4076 118.5864 120.0012 120.8217 119.1771 111.7813 110.54 111.7977 107.2284 107.5415 107.7381 111.5695 110.5734 111.8586 107.7429 107.6173 107.2741 120.0001 119.1723 120.8274 111.1855 111.9144 110.5262 110.2472 107.1414 105.5744 123.7714 110.6306 125.5979 108.1399 108.2108 111.3667 109.3458 109.813 109.9144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 18 18 11 11 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 19 19 41 41 18 18 18 41 41 41 3 3 11 11 3 3 6 6 5 5 5 12 12 12 5 5 7 7 6 6 6 15 15 15 20 20 20 6 6 6 14 14 14 20 20 20 1 1 5 5 6 6 30 30 11 11 17 17 11 11 11 16 16 16 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 3 3 3 3 3 3 3 3 3 4 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 11 11 18 18 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 6 6 6 6 11 11 11 11 7 7 7 7 7 7 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 13 2 4 6 11 6 11 6 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 42 43 44 42 43 44 7 12 7 12 1 13 1 13 14 15 20 14 15 20 16 30 16 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 16 17 13 37 13 37 12 37 12 37 38 39 40 38 39 40 -120.0087 60.0065 29.8765 -150.0032 60.0066 -120.0255 -60.8092 119.1587 179.6074 -0.4247 128.865 -115.2259 12.8295 -111.6072 4.3019 132.3573 6.7638 122.673 -109.2716 111.7504 -132.3034 -15.8792 -7.7654 108.1808 -135.395 -126.1515 -10.2052 106.2189 70.7163 -178.1095 -66.3807 -169.3341 -58.1599 53.5689 -49.242 61.9323 173.6611 179.9968 0.1198 0.4505 -179.4266 -115.3672 126.2891 5.3751 64.1789 -54.1648 -175.0788 -0.0485 179.9738 179.9868 0.0091 0.0347 -179.9801 179.9995 -0.0153 -117.6661 117.7009 -0.1025 62.3112 -62.3218 179.8748 -0.0067 -179.9721 -179.9856 0.049 -65.9732 174.6649 54.6486 60.0161 -59.3458 -179.3621 168.2106 48.8486 -71.1677 -55.1612 -175.0551 65.4522 178.8571 58.9632 -60.5296 70.7772 -49.1167 -168.6095 -179.9952 -0.0402 0.0192 179.9742 0.0116 -179.8456 179.9779 0.1207 -0.018 179.8368 -179.9737 -0.1189 -84.0979 39.6806 157.0444 95.8575 -140.364 -23.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12402 LenP2D= 39895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00236 0.00243 0.00275 0.00448 0.00604 0.00944 0.01058 0.01319 0.01394 0.01567 0.01635 0.01730 0.01921 0.01966 0.02143 0.02165 0.02177 0.02238 0.02676 0.04011 0.04416 0.04748 0.05000 0.05264 0.05323 0.05363 0.05501 0.05520 0.05625 0.05683 0.05838 0.05907 0.06058 0.06125 0.06185 0.06560 0.06640 0.07171 0.07293 0.07514 0.07778 0.09114 0.14934 0.15073 0.15578 0.15761 0.15856 0.15894 0.15953 0.15988 0.15993 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16011 0.16033 0.16051 0.16069 0.16091 0.16178 0.16246 0.16468 0.16530 0.16776 0.17225 0.17878 0.21333 0.22036 0.22391 0.22900 0.23743 0.24713 0.24907 0.25118 0.25478 0.26241 0.27800 0.28583 0.28844 0.29102 0.29832 0.31067 0.32732 0.33296 0.33580 0.33930 0.34003 0.34046 0.34104 0.34127 0.34138 0.34181 0.34198 0.34223 0.34282 0.34301 0.34350 0.34375 0.34421 0.34491 0.34511 0.34540 0.34633 0.34915 0.35118 0.35172 0.35302 0.36607 0.38138 0.39165 0.42624 0.43320 0.45097 0.46055 0.46419 0.47404 0.49279 0.50156 0.51791 0.58311 0.91386 1.05420 RFO step: Lambda=-4.00395481D-07. 1 2 3 0.00156316 0.00000194 0.00000000 0.00000177 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.70015 2.74803 2.37236 2.92082 2.91682 2.91514 2.91734 2.56685 2.78409 1.93138 2.71355 2.70135 2.93047 2.68184 2.93658 2.94112 2.08362 2.07924 2.08094 2.06146 2.06933 2.08212 2.08074 2.06764 2.08179 2.07151 2.68137 2.64881 2.06661 2.66330 2.86226 2.08537 2.08692 2.09031 2.08850 2.08773 2.08545 2.06834 2.09055 2.08585 2.08197 2.08544 2.08568 2.07968 2.02899 1.90737 1.91396 2.03602 1.97118 1.79482 1.83957 2.14093 2.05124 2.09084 2.08192 2.11884 2.08243 2.24773 2.03893 1.99481 1.95794 1.91900 1.94824 1.93537 1.85729 1.84196 1.87798 1.88795 1.94713 1.92320 1.90585 1.92130 1.92540 1.89000 1.86272 1.92114 1.92690 1.93660 1.91542 1.85356 1.91959 1.90743 1.93850 1.92744 2.16516 1.98592 2.13203 2.14946 2.06378 2.06992 2.05470 2.10678 2.12153 1.94868 1.91817 1.96112 1.87327 1.87119 1.88806 1.95069 1.91778 1.94821 1.89080 1.87602 1.87777 2.10140 2.09499 2.08608 1.94529 1.94699 1.92892 1.87074 1.87676 1.89238 2.13549 1.89619 2.24988 1.93120 1.93124 1.89529 1.90434 1.89707 1.90419 -1.43978 1.71456 0.53514 -2.66253 0.93124 -2.20941 -1.23819 1.90434 2.95650 -0.18416 1.28681 -2.91895 -0.80330 -2.86087 -0.78344 1.33221 -0.88707 1.19036 -2.97718 1.08633 -3.09340 -1.00742 -1.04548 1.05798 -3.13923 -2.99184 -0.88838 1.19760 1.34678 -2.87660 -0.79081 -2.84965 -0.78985 1.29594 -0.78116 1.27864 -2.91876 -3.05934 0.02138 0.10243 -3.10004 -2.05765 2.11263 0.02311 1.06333 -1.04958 -3.13909 0.18316 -3.02548 -2.95934 0.11520 -0.10802 3.01979 3.03450 -0.12087 -2.14660 1.97425 -0.06380 1.06064 -1.10169 -3.13975 -0.03039 3.11862 3.05387 -0.08030 -1.10966 3.09685 0.99350 1.04351 -1.03317 -3.13652 3.03819 0.96151 -1.14184 -0.98572 -3.08541 1.11604 3.12206 1.02237 -1.05937 1.11777 -0.98191 -3.06365 -3.12003 0.00170 0.03403 -3.12742 -0.05619 3.12596 3.07795 -0.02307 0.05391 -3.12804 -3.06764 0.03360 -1.18712 0.90334 3.01011 1.93384 -2.25889 -0.15211 -0.00004 -0.00002 -0.00005 -0.00005 0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00005 0.00006 0.00004 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00008 -0.00003 -0.00007 -0.00003 -0.00002 0.00007 0.00001 -0.00001 -0.00001 0.00016 -0.00022 0.00006 -0.00001 -0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00007 0.00003 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00001 0.00008 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00000 0.00000 0.00005 -0.00009 -0.00002 -0.00003 0.00009 -0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00046 0.00054 -0.00016 -0.00045 -0.00034 -0.00022 0.00060 0.00008 -0.00004 -0.00005 0.00023 -0.00038 0.00015 -0.00019 -0.00007 0.00026 0.00021 0.00030 -0.00039 -0.00045 0.00050 -0.00021 0.00006 -0.00023 0.00006 0.00009 -0.00044 0.00045 -0.00020 0.00003 0.00013 0.00019 -0.00044 0.00029 0.00034 0.00035 -0.00010 -0.00022 -0.00027 -0.00007 0.00021 -0.00012 -0.00009 -0.00004 0.00013 -0.00009 -0.00002 0.00005 -0.00004 -0.00059 0.00020 0.00071 0.00020 -0.00029 -0.00025 0.00008 -0.00014 0.00011 -0.00003 0.00018 -0.00022 0.00003 0.00003 -0.00005 -0.00025 0.00017 0.00003 0.00008 -0.00008 0.00004 0.00012 -0.00011 0.00000 -0.00008 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00106 0.00070 -0.00116 -0.00094 -0.00037 -0.00076 -0.00020 -0.00059 -0.00055 -0.00094 0.00173 0.00175 0.00220 0.00168 0.00170 0.00214 0.00211 0.00213 0.00258 0.00086 0.00099 0.00142 0.00052 0.00065 0.00108 0.00059 0.00073 0.00116 0.00106 0.00117 0.00123 0.00133 0.00144 0.00150 0.00110 0.00121 0.00127 -0.00034 -0.00010 0.00015 0.00039 -0.00146 -0.00143 -0.00149 -0.00196 -0.00192 -0.00198 -0.00047 -0.00038 -0.00009 0.00000 -0.00056 -0.00017 -0.00095 -0.00056 -0.00020 0.00001 0.00031 -0.00028 -0.00007 0.00023 0.00056 0.00054 0.00062 0.00060 0.00026 0.00026 -0.00003 0.00047 0.00047 0.00018 0.00028 0.00028 -0.00001 0.00113 0.00121 0.00150 0.00096 0.00104 0.00133 0.00070 0.00078 0.00107 0.00091 0.00027 0.00056 -0.00009 -0.00056 -0.00059 -0.00053 -0.00056 -0.00002 0.00001 0.00063 0.00066 -0.00355 -0.00351 -0.00332 -0.00422 -0.00418 -0.00399 2.70002 2.74800 2.37225 2.92089 2.91700 2.91521 2.91733 2.56693 2.78408 1.93139 2.71334 2.70142 2.93071 2.68196 2.93657 2.94111 2.08358 2.07931 2.08087 2.06149 2.06942 2.08203 2.08080 2.06764 2.08179 2.07156 2.68128 2.64879 2.06658 2.66340 2.86224 2.08538 2.08687 2.09033 2.08848 2.08778 2.08545 2.06834 2.09061 2.08580 2.08197 2.08542 2.08570 2.07968 2.02945 1.90790 1.91380 2.03556 1.97084 1.79460 1.84017 2.14101 2.05120 2.09079 2.08215 2.11846 2.08257 2.24754 2.03886 1.99507 1.95815 1.91931 1.94785 1.93492 1.85779 1.84175 1.87804 1.88772 1.94718 1.92329 1.90541 1.92175 1.92520 1.89003 1.86286 1.92133 1.92646 1.93689 1.91576 1.85391 1.91950 1.90720 1.93823 1.92736 2.16537 1.98580 2.13194 2.14942 2.06391 2.06983 2.05468 2.10683 2.12148 1.94808 1.91837 1.96183 1.87347 1.87090 1.88781 1.95077 1.91764 1.94832 1.89077 1.87621 1.87755 2.10143 2.09502 2.08603 1.94504 1.94715 1.92895 1.87082 1.87669 1.89242 2.13561 1.89608 2.24989 1.93112 1.93129 1.89534 1.90433 1.89706 1.90419 -1.43872 1.71526 0.53398 -2.66347 0.93087 -2.21018 -1.23839 1.90374 2.95595 -0.18510 1.28855 -2.91720 -0.80110 -2.85919 -0.78174 1.33435 -0.88495 1.19249 -2.97460 1.08718 -3.09241 -1.00600 -1.04496 1.05863 -3.13815 -2.99124 -0.88765 1.19876 1.34784 -2.87543 -0.78958 -2.84832 -0.78841 1.29744 -0.78006 1.27985 -2.91748 -3.05967 0.02128 0.10258 -3.09965 -2.05912 2.11120 0.02163 1.06137 -1.05150 -3.14108 0.18269 -3.02586 -2.95943 0.11521 -0.10858 3.01962 3.03355 -0.12143 -2.14680 1.97426 -0.06349 1.06035 -1.10177 -3.13952 -0.02983 3.11916 3.05449 -0.07970 -1.10940 3.09710 0.99347 1.04398 -1.03270 -3.13634 3.03847 0.96179 -1.14185 -0.98460 -3.08420 1.11754 3.12302 1.02341 -1.05803 1.11848 -0.98113 -3.06258 -3.11912 0.00196 0.03459 -3.12751 -0.05675 3.12538 3.07742 -0.02364 0.05390 -3.12803 -3.06701 0.03426 -1.19067 0.89983 3.00679 1.92961 -2.26307 -0.15610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000030 0.008177 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.810916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 19 19 19 11 18 18 5 8 9 10 18 19 41 6 11 7 12 14 15 20 21 22 23 24 25 26 27 28 29 13 16 30 16 17 31 32 33 34 35 36 37 38 39 40 42 43 44 1.4289 1.4542 1.2554 1.5456 1.5435 1.5426 1.5438 1.3583 1.4733 1.022 1.436 1.4295 1.5507 1.4192 1.554 1.5564 1.1026 1.1003 1.1012 1.0909 1.095 1.1018 1.1011 1.0941 1.1016 1.0962 1.4189 1.4017 1.0936 1.4094 1.5146 1.1035 1.1044 1.1061 1.1052 1.1048 1.1036 1.0945 1.1063 1.1038 1.1017 1.1036 1.1037 1.1005 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 5 5 5 8 8 9 18 18 19 3 3 6 5 5 7 6 6 6 14 14 15 3 3 3 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 1 1 5 6 6 16 11 11 16 7 7 7 31 31 32 7 7 7 34 34 35 12 12 13 13 13 13 38 38 39 1 1 2 4 4 4 42 42 43 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 8 9 10 9 10 10 19 41 41 6 11 11 7 12 12 14 15 20 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 13 13 16 30 30 16 17 17 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 38 39 40 39 40 40 2 4 4 42 43 44 43 44 44 116.2527 109.2841 109.6621 116.6551 112.94 102.8355 105.3997 122.666 117.5276 119.7964 119.2852 121.4005 119.3142 128.7856 116.8221 114.2939 112.1818 109.9508 111.6258 110.8886 106.4146 105.5367 107.6002 108.1716 111.5621 110.191 109.1974 110.0824 110.3171 108.2891 106.7263 110.073 110.403 110.9589 109.7454 106.2014 109.9846 109.2875 111.0676 110.434 124.0545 113.7848 122.1565 123.155 118.2459 118.5978 117.7258 120.7096 121.5544 111.6509 109.9033 112.364 107.3306 107.2113 108.1778 111.7665 109.8805 111.6242 108.3348 107.4882 107.5884 120.4016 120.0342 119.5238 111.4568 111.554 110.5188 107.1854 107.5307 108.4252 122.3546 108.6438 128.9089 110.6498 110.6518 108.5921 109.1107 108.6941 109.102 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 18 18 11 11 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 19 19 41 41 18 18 18 41 41 41 3 3 11 11 3 3 6 6 5 5 5 12 12 12 5 5 7 7 6 6 6 15 15 15 20 20 20 6 6 6 14 14 14 20 20 20 1 1 5 5 6 6 30 30 11 11 17 17 11 11 11 16 16 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 3 3 3 3 3 3 3 3 3 4 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 18 18 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 19 19 6 6 6 6 11 11 11 11 7 7 7 7 7 7 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 5 13 2 4 6 11 6 11 6 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 2 1 2 42 43 44 42 43 44 7 12 7 12 1 13 1 13 14 15 20 14 15 20 16 30 16 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 17 16 17 13 37 13 37 12 37 12 37 38 39 40 38 39 -82.4932 98.2371 30.6611 -152.5517 53.3564 -126.5901 -70.9431 109.1104 169.395 -10.5516 73.729 -167.2434 -46.0254 -163.9155 -44.8879 76.33 -50.8253 68.2023 -170.5797 62.2419 -177.2388 -57.721 -59.9018 60.6175 -179.8646 -171.4197 -50.9004 68.6175 77.1649 -164.8171 -45.3103 -163.2731 -45.255 74.2518 -44.7572 73.2609 -167.2324 -175.2871 1.2248 5.8686 -177.6195 -117.8949 121.0446 1.3243 60.9241 -60.1364 -179.8567 10.4945 -173.347 -169.5578 6.6007 -6.1892 173.0215 173.8642 -6.9251 -122.9911 113.1164 -3.6557 60.77 -63.1224 -179.8946 -1.7412 178.684 174.9741 -4.6007 -63.579 177.4362 56.9232 59.7885 -59.1963 -179.7093 174.0755 55.0907 -65.4223 -56.4778 -176.7808 63.9442 178.8807 58.5777 -60.6973 64.0438 -56.2593 -175.5343 -178.7647 0.0972 1.9499 -179.1882 -3.2197 179.1046 176.3537 -1.3221 3.089 -179.2234 -175.7627 1.9249 -68.017 51.7575 172.4668 110.8007 -129.4247 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 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7.045345 3.746941 3.152215 2.571826 3.815720 1.791685 0.000000 6.287876 6.045957 4.993288 7.936235 4.125980 2.841580 2.214967 5.325812 4.834719 6.473763 4.969291 2.778919 4.942453 2.835193 1.103572 3.974051 6.285784 6.638341 8.857777 3.074801 6.011266 6.012742 4.577878 4.003401 5.778607 5.009268 6.736094 7.087087 6.864455 2.286126 2.654351 3.170941 3.859013 1.781105 1.781919 0.000000 4.552864 5.602163 5.470587 6.193360 3.930109 3.462668 4.660351 6.080608 6.245227 6.300950 3.418037 2.167595 2.169004 5.037376 4.973127 1.094519 2.762392 5.355999 7.392116 5.594875 6.057159 7.148889 5.790593 6.163101 7.299915 6.095053 6.505082 7.290029 6.016646 2.473106 4.510402 6.058049 5.250099 5.152104 6.001260 4.425914 0.000000 2.861647 3.786667 5.438800 3.307059 4.276794 4.894305 6.382810 6.611710 6.097550 5.498478 2.932301 4.425041 2.178038 7.328443 6.728212 3.231018 1.106272 3.093161 4.340157 6.910120 6.524917 7.507004 6.879155 6.531203 6.990676 5.495944 5.196541 6.595221 5.157765 5.288793 7.221565 8.350930 7.417209 6.366627 7.827708 6.575766 3.448124 0.000000 2.646113 4.542130 5.259728 3.683041 4.195595 4.934516 6.484317 6.142871 6.306910 5.130748 2.826046 4.535169 2.177352 7.180045 7.200347 3.335484 1.103782 3.551581 4.998597 6.968536 5.769601 7.078463 6.478953 6.827017 7.109218 5.953296 5.098325 6.166810 4.468039 5.450509 7.106832 8.260779 7.006193 7.043941 8.279340 7.115450 3.607046 1.778692 0.000000 3.852807 5.241851 6.025428 4.896889 4.652508 4.911149 6.386377 6.891611 6.915392 6.295462 3.455672 4.047356 2.162815 6.989109 6.830358 2.649167 1.101729 4.563337 6.055439 7.104273 6.664820 7.912994 6.967587 7.191410 7.871824 6.534433 6.275576 7.368019 5.791840 4.717008 6.664762 8.061888 7.009031 6.740433 7.922908 6.479864 2.400457 1.780982 1.789094 0.000000 2.346286 3.225688 5.153628 1.022044 4.849367 6.107420 7.493328 6.374886 5.786481 4.324478 3.679145 6.340894 4.133145 8.585945 8.129005 5.534428 3.605286 2.042753 2.170620 7.570790 6.175142 6.942874 7.098601 6.658306 6.253302 5.159644 3.719544 5.205047 3.945422 7.405618 8.857500 9.530965 8.444059 7.622155 9.123474 8.386322 6.155940 3.192128 3.155114 4.592875 0.000000 4.324683 3.683662 6.740735 2.129586 6.463550 7.580938 8.830776 8.176776 6.840774 6.058490 5.419684 7.773061 5.746131 10.139570 9.072620 6.997329 5.138926 3.196240 1.103568 8.890739 8.232694 8.628533 8.849958 7.640875 7.266114 5.912273 5.137648 6.860520 6.043658 8.752206 10.390721 11.000249 10.221528 8.315135 10.024824 9.300585 7.512023 4.241965 5.081837 5.966297 2.565403 0.000000 4.286639 3.725047 6.303386 2.129708 6.428623 7.725600 8.880162 7.633273 6.404206 5.296585 5.584251 8.200486 6.281169 10.178026 9.312313 7.604182 5.924667 3.213989 1.103693 8.735885 7.652258 7.899922 8.466781 7.358491 6.576593 5.597226 4.334272 5.883925 5.331149 9.246512 10.598792 10.984548 10.137085 8.579156 10.189285 9.727478 8.297288 5.254558 5.662263 6.901679 2.561226 1.798202 0.000000 3.973056 2.517703 5.673045 2.101325 5.670878 6.804337 7.851349 7.154926 5.469851 5.050993 4.962824 7.269019 5.637345 9.264382 8.038019 6.798862 5.506231 2.559388 1.100520 7.749111 7.399275 7.461209 7.843614 6.282118 5.786366 4.491375 4.008800 5.746158 5.338873 8.242569 9.656664 10.013291 9.403549 7.197888 8.890618 8.430882 7.504497 4.716413 5.582740 6.464756 3.027093 1.790961 1.795624 0.000000 0.5770686 0.2672670 0.2194624 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 12390 LenP2D= 39499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.39D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -844.670026142734 -844.573951834869 0.096074307865 -844.968173013699 -0.394221178830 -844.905485659803 0.062687353896 -845.088953263871 -0.183467604067 -845.139686012879 -0.050732749009 -845.140462531236 -0.000776518357 -845.140798315652 -0.000335784416 -845.140810266206 -0.000011950553 -845.140826129239 -0.000015863033 -845.140825900561 0.000000228678 -845.140826744810 -0.000000844249 -845.140826885669 -0.000000140859 -845.140826913926 -0.000000028257 -845.140826915845 -0.000000001919 -845.140826915930 -0.000000000085 -845.140826916025 -0.000000000095 -845.140826915995 0.000000000030 -845.140826916 18 8.424192877227e+02 -5.175371781808e+03 1.874427425798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31235084e-01 2.04552458e+00 -1.10897270e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 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 1 1 1 1 -0.027253147 -0.011509511 -0.022191449 0.011883490 -0.006182100 0.034959251 0.003936725 -0.005897617 0.001671795 0.031727279 0.003706507 -0.003098854 -0.001593879 0.064809006 -0.004024942 0.033479795 -0.016196244 0.006149661 0.032406740 -0.009555584 0.005840242 -0.006497352 0.016825420 -0.021547632 -0.012564017 0.018050603 0.016238566 0.016335160 0.048289918 -0.002008962 -0.004093912 -0.038879201 0.000711255 0.002083194 -0.014272606 0.001793981 -0.014919455 -0.020461563 -0.003341006 0.002288994 -0.006654297 -0.002196272 0.000441294 -0.005951412 0.003571301 0.008475190 -0.002108396 0.001370017 -0.003117170 -0.009094669 -0.007980767 -0.048579217 0.003438105 -0.015941646 -0.006381022 0.001576700 -0.001332834 -0.010580071 0.015539611 -0.002328771 -0.004023236 0.002751120 -0.001765304 0.003232887 -0.003950831 0.002082345 0.003922720 -0.003529980 0.003158666 0.003876234 -0.004485604 -0.000802674 -0.004283995 0.002579085 0.000086800 0.003457866 -0.003389461 -0.000940198 -0.002887217 -0.006122881 -0.004729206 0.008989632 0.006933405 0.001474503 -0.004399485 -0.006294411 0.006815458 0.005755718 -0.000249239 0.001081470 0.000914970 -0.005723537 -0.000616106 0.004768545 0.002567112 0.001519605 -0.001771970 0.000541167 -0.007097270 -0.003899235 0.000926635 0.005773493 0.005183911 0.002503205 0.000068841 0.000529929 -0.005536489 0.001393933 -0.003167671 -0.004509177 -0.000727530 -0.006361524 0.001366635 0.004644086 -0.005879130 0.004416864 -0.000936290 0.001353916 -0.004586401 0.000720444 0.001264815 -0.000343017 -0.005751308 -0.008442972 -0.005682538 0.001432368 -0.008054755 0.005086021 0.003125201 0.002441426 -0.000740352 0.003675743 0.064809006 0.012837885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.197936783337 -845.197961636416 -0.000024853079 -845.197961225588 0.000000410827 -845.197961725829 -0.000000500240 -845.197961750504 -0.000000024676 -845.197961753774 -0.000000003270 -845.197961754239 -0.000000000465 -845.197961754297 -0.000000000058 -845.197961754274 0.000000000023 -845.197961754 9 8.409222791431e+02 -5.109043301886e+03 1.842423922184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391098. IVT= 194798 IEndB= 194798 NGot= 4160749568 MDV= 3742357111 LenX= 3742357111 LenY= 3742299070 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13232 0.85937 0.93868 0.92130 1.04618 1.27474 1.11579 0.27838 0.42484 0.34643 1.13250 0.85918 0.97098 0.86237 1.22289 1.08238 1.08280 0.38119 0.39799 0.26820 1.15949 0.83076 0.82200 0.86234 1.00122 0.97694 0.99152 0.18358 0.23306 0.17076 1.15910 0.83126 0.82360 0.69683 0.94798 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0.359604 -0.683748 -0.686127 -0.451230 -0.794911 0.261456 -0.596733 0.180325 0.276586 0.259081 0.298012 0.269972 0.249416 0.330296 0.288826 0.252877 0.290866 0.253442 0.232376 0.241085 0.215093 0.226173 0.237759 0.232986 0.261402 0.247480 0.247072 0.244893 0.351139 0.256128 0.250536 0.274047 1.00000 -1.13299255e-01 1.64789744e+00 -9.04347558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2880 4.1885 -2.2986 4.7865 -61.3578 -82.8354 -111.1529 2.7824 1.8978 -2.0669 23.7576 2.2800 -26.0375 2.7824 1.8978 -2.0669 -134.3821 -3.9804 5.9134 3.7505 5.5243 20.5821 -6.6792 7.5468 -13.0535 -8.8818 -3413.4061 -1556.1958 -757.3760 -8.7252 -8.5536 96.0826 -62.2913 50.3755 -85.5826 -980.6535 -822.0644 -418.8943 -13.6628 13.5356 45.5131 0 -845.1979618 3.53E-9 3.08E-5 17.6631599,1.6950988,-19.3582587,2.0686435,1.4109955,-1.5366838 C01 [X(C15H25N2O2)] -0.1545752 1.4751896 -0.8505345 @ 0.000023165 -0.000040765 0.000056812 -0.000014025 -0.000013779 -0.000044822 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-0.000011636 0.000001740 -0.000019477 -0.000005094 0.000003309 -0.000027239 0.000000046 -0.000004512 -0.000005062 0.000011972 -0.000025003 0.000048330 -0.000018156 -0.000019229 0.000007130 0.000007401 -0.000000783 0.000014700 0.000000742 -0.000000709 0.000022549 0.000007370 -0.000006682 0.000001340 0.000001049 -0.000016131 0.000011536 -0.000015443 0.000025977 -0.000006203 0.000002219 0.000017723 0.000001261 0.000000212 -0.000012201 -0.000001497 -0.000025331 0.000012323 0.000000052 -0.000001806 -0.000008864 0.000003263 0.000003690 0.000008828 -0.000001453 -0.000015925 0.000012311 240.17269999999985 AuxInfo=1/0/N:14,15,17,19,8,9,10,16,12,7,13,6,5,11,18,4,3,2,1/E:(1,2)(5,6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.4,18.1/rA:44OO1N4NC3C3CCCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s1s5;s6;s11;s7;s7;s12s13;s13;s1s2s4;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000029192 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 1 1 AuxInfo=1/0/N:14,15,17,19,8,9,10,16,12,7,13,6,5,11,18,4,3,2,1/E:(1,2)(5,6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.4,18.1/rA:44OO1N4NC3C3CCCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s1s5;s6;s11;s7;s7;s12s13;s13;s1s2s4;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13569.inp" -scrdir="/scratch/" chk=000029192-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 000029192 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 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000091 0.077199 0.026156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.960726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.4991286490 240 556 240 72 72 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,17,19,8,9,10,16,12,7,13,6,5,11,18,4,3,2,1/E:(1,2)(5,6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.4,18.1/rA:44OO1N4NC3C3CCCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s1s5;s6;s11;s7;s7;s12s13;s13;s1s2s4;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375848 0.000000 3.040946 3.402798 0.000000 2.285306 2.358623 4.795152 0.000000 2.524412 3.252307 1.545634 4.573000 0.000000 3.810132 4.320699 2.573376 5.824240 1.435950 0.000000 5.198367 5.335055 3.175067 7.118069 2.693788 1.550739 0.000000 4.246746 4.942137 1.543514 6.155376 2.519363 3.019686 3.167818 0.000000 3.929090 3.250784 1.542626 5.178332 2.524520 3.185525 3.326199 2.572596 0.000000 2.688416 3.294201 1.543788 4.055238 2.629296 3.939083 4.710004 2.413387 2.455155 0.000000 1.428856 2.834728 2.595148 3.546633 1.429495 2.472931 3.953876 3.683959 3.557071 2.996779 0.000000 4.204495 4.923943 3.851665 6.165158 2.432084 1.419166 2.495934 4.304096 4.503512 5.045240 2.780028 0.000000 2.385434 3.751492 3.907636 4.156094 2.493169 2.891976 4.426814 4.821226 4.803690 4.396943 1.418919 2.439355 0.000000 6.246683 6.750791 4.254445 8.338629 3.781592 2.576673 1.553971 3.734208 4.667970 5.709366 4.950722 3.054743 5.222869 0.000000 5.981664 5.604801 4.253083 7.623641 3.683339 2.544433 1.556373 4.549518 3.927380 5.763745 4.749824 3.034496 5.038968 2.561603 0.000000 3.681658 4.725563 4.377667 5.497017 2.835992 2.480848 3.827915 5.042387 5.174859 5.239599 2.420821 1.401690 1.409361 4.396263 4.306002 0.000000 2.768694 4.240262 5.140051 3.867075 3.877339 4.405762 5.937177 6.116612 6.024611 5.287669 2.550011 3.836078 1.514640 6.700832 6.465055 2.552375 0.000000 1.454193 1.255397 3.591489 1.358318 3.309340 4.541202 5.784112 5.030923 3.934599 3.155014 2.448365 4.997654 3.296144 7.050108 6.281253 4.528152 3.489232 0.000000 3.701219 2.953859 5.871027 1.473276 5.786980 6.996140 8.184346 7.290930 5.946704 5.091966 4.877718 7.368997 5.459519 9.508153 8.517135 6.737950 5.100937 2.485117 0.000000 5.312416 5.276113 2.758059 7.139434 2.858962 2.209263 1.102606 2.590801 2.674848 4.269325 4.262332 3.439754 5.025855 2.144514 2.134796 4.671555 6.523266 5.804485 8.138252 0.000000 4.135772 5.322291 2.149442 6.132112 2.840266 3.465834 3.890192 1.100285 3.481263 2.509162 3.696934 4.539741 4.750729 4.216567 5.362262 5.071722 5.914424 5.148055 7.372253 3.517858 0.000000 4.983089 5.395879 2.157589 6.660354 3.456590 3.973241 3.862796 1.101186 2.682882 2.676410 4.605436 5.319209 5.828620 4.419004 5.114958 6.098035 7.087838 5.587143 7.666995 3.034143 1.805442 0.000000 4.842149 5.481096 2.193185 6.866103 2.669959 2.602119 2.365105 1.090877 2.974349 3.397064 3.984874 3.842870 4.906848 2.690912 3.834303 4.815078 6.319576 5.659270 8.024975 1.861384 1.786057 1.796548 0.000000 4.673209 3.967011 2.179880 6.045069 2.783627 2.914446 2.597769 2.825577 1.095044 3.425543 4.007218 4.229916 5.067023 3.973752 3.005236 5.142499 6.412122 4.739037 6.815741 1.875894 3.859331 2.972351 2.816933 0.000000 4.602754 3.880596 2.158806 5.640785 3.472093 4.185231 4.166582 2.802825 1.101811 2.574501 4.453884 5.544850 5.775848 5.372873 4.797587 6.218760 6.934976 4.532188 6.286080 3.322393 3.694202 2.467488 3.370760 1.800364 0.000000 3.543615 2.298028 2.137699 4.428098 2.693240 3.484888 3.893277 3.491046 1.101079 2.707995 3.352027 4.607217 4.544319 5.357458 4.224905 5.063099 5.608879 3.196358 5.058729 3.464545 4.263559 3.701241 3.917372 1.803381 1.815013 0.000000 2.476941 2.476012 2.172961 3.265116 3.021965 4.382936 5.221668 3.374150 2.548328 1.094147 3.107214 5.407044 4.487171 6.400922 6.046315 5.468318 5.208326 2.427316 4.128658 4.815089 3.584067 3.571389 4.280032 3.616540 2.669354 2.359558 0.000000 3.767020 4.178193 2.132115 4.935758 3.510376 4.671445 5.172537 2.440572 2.745171 1.101635 4.064283 5.888937 5.456776 6.068332 6.269752 6.219331 6.370868 4.139573 5.833382 4.533139 2.568195 2.240998 3.510720 3.679255 2.418017 3.225890 1.790820 0.000000 2.361832 3.737915 2.177538 3.940463 2.790976 4.123858 5.104008 2.756479 3.417840 1.096197 2.808410 5.028580 4.076393 5.926610 6.277484 5.018959 4.810953 3.227318 5.154817 4.829481 2.401048 3.225086 3.699753 4.296729 3.642205 3.625516 1.805852 1.805123 0.000000 5.296314 5.892904 4.728460 7.219631 3.423314 2.163097 2.615436 4.991928 5.249567 6.023963 3.873158 1.093601 3.419090 2.784406 2.858432 2.151315 4.699745 6.048290 8.386648 3.698874 5.275340 5.963080 4.333276 4.783673 6.273012 5.418114 6.420406 6.799571 6.042525 0.000000 6.560749 7.166016 5.001723 8.660384 4.226136 2.878967 2.213142 4.627872 5.479235 6.432201 5.179429 2.810522 5.147983 1.103532 2.827705 4.085645 6.548706 7.405563 9.857924 3.081216 4.983506 5.414819 3.640314 4.801394 6.285308 6.033817 7.076176 6.910381 6.543187 2.194826 0.000000 7.194328 7.500036 4.934013 9.225837 4.685196 3.527992 2.191547 4.290650 5.112924 6.402143 5.937736 4.072618 6.277465 1.104352 2.796549 5.445225 7.766850 7.910105 10.333703 2.442181 4.882333 4.754928 3.213421 4.281378 5.686177 5.876353 7.091567 6.624549 6.727841 3.695502 1.778604 0.000000 6.108194 6.930833 4.100125 8.299306 3.768272 2.839071 2.224059 3.270973 4.807313 5.405974 4.901386 3.392775 5.251578 1.106144 3.540536 4.572703 6.687640 7.072115 9.548401 2.548101 3.526321 3.984774 2.246244 4.305476 5.411309 5.590865 6.236453 5.689241 5.486591 3.324067 1.778685 1.790344 0.000000 5.628340 4.856839 4.084562 7.011805 3.589593 2.784324 2.217978 4.711873 3.468132 5.492054 4.543140 3.365312 4.934790 3.534517 1.105184 4.427907 6.279018 5.683812 7.767900 2.518353 5.586335 5.209484 4.217444 2.606058 4.364224 3.530602 5.582051 6.039248 6.111763 3.437663 3.852869 3.811642 4.408061 0.000000 6.967928 6.487677 4.938321 8.586369 4.608959 3.505107 2.193687 5.024461 4.450876 6.456907 5.772864 4.055077 6.124852 2.792015 1.104779 5.370427 7.563597 7.234349 9.430384 2.437865 5.908632 5.416884 4.225403 3.404236 5.151401 4.867657 6.778030 6.817134 7.045345 3.746940 3.152215 2.571826 3.815720 1.791685 0.000000 6.287876 6.045956 4.993288 7.936235 4.125980 2.841580 2.214967 5.325812 4.834719 6.473763 4.969291 2.778919 4.942453 2.835193 1.103572 3.974050 6.285784 6.638341 8.857777 3.074801 6.011266 6.012742 4.577878 4.003401 5.778607 5.009268 6.736094 7.087086 6.864455 2.286125 2.654350 3.170941 3.859013 1.781105 1.781919 0.000000 4.552863 5.602163 5.470587 6.193360 3.930109 3.462668 4.660350 6.080608 6.245226 6.300950 3.418037 2.167595 2.169004 5.037376 4.973126 1.094519 2.762392 5.355998 7.392117 5.594875 6.057159 7.148888 5.790593 6.163100 7.299915 6.095052 6.505082 7.290028 6.016646 2.473106 4.510402 6.058049 5.250099 5.152103 6.001260 4.425913 0.000000 2.861647 3.786667 5.438800 3.307059 4.276794 4.894305 6.382810 6.611710 6.097550 5.498478 2.932301 4.425042 2.178037 7.328443 6.728211 3.231018 1.106272 3.093161 4.340157 6.910119 6.524917 7.507004 6.879155 6.531203 6.990676 5.495944 5.196541 6.595221 5.157765 5.288793 7.221565 8.350930 7.417210 6.366627 7.827708 6.575765 3.448124 0.000000 2.646113 4.542130 5.259729 3.683041 4.195595 4.934516 6.484317 6.142872 6.306910 5.130749 2.826046 4.535170 2.177352 7.180045 7.200347 3.335485 1.103782 3.551581 4.998597 6.968536 5.769602 7.078463 6.478953 6.827017 7.109218 5.953295 5.098325 6.166810 4.468039 5.450509 7.106833 8.260779 7.006194 7.043941 8.279340 7.115450 3.607046 1.778693 0.000000 3.852807 5.241852 6.025428 4.896890 4.652509 4.911149 6.386377 6.891611 6.915392 6.295462 3.455672 4.047356 2.162815 6.989109 6.830358 2.649167 1.101729 4.563337 6.055440 7.104273 6.664820 7.912994 6.967587 7.191410 7.871823 6.534433 6.275576 7.368019 5.791840 4.717009 6.664763 8.061889 7.009032 6.740434 7.922908 6.479864 2.400457 1.780982 1.789093 0.000000 2.346287 3.225688 5.153628 1.022044 4.849368 6.107421 7.493327 6.374887 5.786481 4.324479 3.679146 6.340894 4.133145 8.585945 8.129005 5.534428 3.605286 2.042753 2.170619 7.570790 6.175142 6.942874 7.098601 6.658306 6.253302 5.159644 3.719545 5.205047 3.945422 7.405618 8.857501 9.530965 8.444059 7.622155 9.123474 8.386322 6.155940 3.192128 3.155114 4.592875 0.000000 4.324682 3.683662 6.740735 2.129586 6.463550 7.580938 8.830775 8.176776 6.840773 6.058490 5.419684 7.773061 5.746130 10.139570 9.072620 6.997329 5.138925 3.196239 1.103568 8.890739 8.232694 8.628533 8.849958 7.640874 7.266114 5.912273 5.137649 6.860520 6.043657 8.752205 10.390721 11.000249 10.221528 8.315134 10.024824 9.300584 7.512022 4.241964 5.081836 5.966296 2.565403 0.000000 4.286639 3.725047 6.303386 2.129708 6.428624 7.725600 8.880162 7.633273 6.404206 5.296585 5.584252 8.200486 6.281169 10.178026 9.312313 7.604182 5.924667 3.213989 1.103693 8.735885 7.652258 7.899922 8.466781 7.358491 6.576594 5.597226 4.334273 5.883926 5.331150 9.246513 10.598793 10.984549 10.137085 8.579156 10.189286 9.727478 8.297288 5.254558 5.662263 6.901679 2.561226 1.798203 0.000000 3.973055 2.517704 5.673045 2.101324 5.670878 6.804337 7.851349 7.154927 5.469851 5.050993 4.962825 7.269019 5.637344 9.264382 8.038019 6.798862 5.506231 2.559388 1.100520 7.749111 7.399275 7.461209 7.843614 6.282119 5.786367 4.491375 4.008800 5.746158 5.338873 8.242569 9.656665 10.013291 9.403550 7.197888 8.890618 8.430882 7.504496 4.716413 5.582740 6.464755 3.027093 1.790960 1.795624 0.000000 C15H25N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,17,19,8,9,10,16,12,7,13,6,5,11,18,4,3,2,1/E:(1,2)(5,6,7)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.4,18.1/rA:44OO1N4NC3C3CCCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s3;s1s5;s6;s11;s7;s7;s12s13;s13;s1s2s4;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5770686 0.2672669 0.2194624 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= 13530 NPrTT= 67635 LenC2= 12390 LenP2D= 39499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.39D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -844.742745094117 -844.609050649083 0.133694445033 -845.031451146942 -0.422400497859 -844.959135746469 0.072315400473 -845.142498656892 -0.183362910423 -845.196423127104 -0.053924470213 -845.197554431117 -0.001131304012 -845.197932870398 -0.000378439282 -845.197948479058 -0.000015608660 -845.198055871944 -0.000107392886 -845.198055698497 0.000000173447 -845.198056276975 -0.000000578478 -845.198056348187 -0.000000071213 -845.198056394100 -0.000000045913 -845.198056399647 -0.000000005547 -845.198056399717 -0.000000000070 -845.198056399727 -0.000000000010 -845.198056400 17 8.409217193974e+02 -5.109042397617e+03 1.842423493171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391502. IVT= 195202 IEndB= 195202 NGot= 4160749568 MDV= 3742356707 LenX= 3742356707 LenY= 3742298666 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= 28920 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425209075. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.26D+02 9.42D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.93D+01 1.95D+00. 132 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.81D-01 3.85D-02. 132 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.45D-05 4.40D-04. 62 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.05D-09 3.60D-06. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.52D-13 6.06D-08. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 3.05D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.308 3.680 182.519 -10.301 -2.359 132.280 375.453 9.374 323.218 -38.762 -11.044 233.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3073.100S Wed May 3 10:15:57 2017 -18.92788 -18.87492 -14.27276 -14.15877 -10.17165 -10.10049 -10.09833 -10.08113 -10.07647 -10.07137 -10.05320 -10.04229 -10.03781 -10.03732 -10.02620 -10.02585 -10.00028 -9.99627 -9.99353 -1.13447 -1.06472 -1.05657 -0.97932 -0.91375 -0.85706 -0.82545 -0.81510 -0.80481 -0.80299 -0.77144 -0.74005 -0.73448 -0.72651 -0.68938 -0.66939 -0.66343 -0.64777 -0.61446 -0.60606 -0.59763 -0.59068 -0.56345 -0.55593 -0.54519 -0.53542 -0.52909 -0.51815 -0.51243 -0.50969 -0.50518 -0.49978 -0.49836 -0.49344 -0.48908 -0.48161 -0.47364 -0.47254 -0.46321 -0.46148 -0.45796 -0.44941 -0.44898 -0.43565 -0.42800 -0.41541 -0.41083 -0.40186 -0.38184 -0.36170 -0.35451 -0.34593 -0.33287 -0.17466 -0.16522 -0.13770 -0.12153 -0.08687 -0.08017 -0.06644 -0.05685 -0.05522 -0.04805 -0.03222 -0.02583 -0.01981 -0.01171 -0.01109 0.00220 0.00383 0.00670 0.01234 0.01555 0.02361 0.02680 0.03194 0.03701 0.03974 0.04561 0.04651 0.05157 0.05478 0.05947 0.06429 0.06464 0.07145 0.07427 0.07771 0.08236 0.09093 0.10513 0.10726 0.10880 0.11846 0.11891 0.12824 0.13372 0.14195 0.15043 0.15376 0.15770 0.16191 0.16460 0.17223 0.17702 0.18507 0.18867 0.19035 0.19777 0.20143 0.20609 0.21422 0.21825 0.23021 0.23443 0.24468 0.25163 0.25514 0.25943 0.26641 0.27835 0.28860 0.29521 0.30161 0.30493 0.31103 0.32091 0.33557 0.34601 0.35571 0.36054 0.36427 0.38073 0.39008 0.40147 0.41156 0.42168 0.45821 0.46072 0.48004 0.48407 0.49634 0.51997 0.52187 0.53525 0.55408 0.55984 0.57120 0.60417 0.60885 0.66902 0.69540 0.70330 0.70660 0.72958 0.73317 0.74520 0.77098 0.77301 0.77951 0.80595 0.81467 0.84186 0.84867 0.86117 0.87040 0.87423 0.88052 0.91337 0.92777 0.94036 0.94971 0.95389 0.96474 0.97996 0.98600 0.99039 1.00176 1.01146 1.01889 1.02083 1.03830 1.05881 1.06416 1.08157 1.09327 1.10672 1.11289 1.12371 1.13764 1.15094 1.16803 1.17409 1.19042 1.20723 1.24194 1.27062 1.30340 1.37060 1.47233 1.60909 1.66124 22.19500 22.27528 22.40203 22.43315 22.43804 22.44847 22.45836 22.46827 22.50280 22.53279 22.53437 22.56033 22.57153 22.59874 22.68403 31.34672 31.36088 41.42897 41.44050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N 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 H H H H -0.337959 -0.260325 -0.231747 -0.353966 0.142595 0.522442 -0.254073 -0.603555 -0.603479 -0.591509 0.095290 -0.400059 0.359525 -0.683642 -0.685976 -0.451141 -0.794910 0.261114 -0.596742 0.180412 0.276564 0.259082 0.297977 0.269956 0.249447 0.330312 0.288885 0.252930 0.290898 0.253449 0.232368 0.241091 0.215094 0.226164 0.237735 0.232986 0.261411 0.247470 0.247065 0.244895 0.351158 0.256140 0.250540 0.274087 1.00000 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 O O N N C C C C C C C C C C C C C C C -0.337959 -0.260325 -0.231747 -0.002808 0.142595 0.522442 -0.073661 0.230068 0.246236 0.241203 0.095290 -0.146609 0.359525 0.004912 0.010909 -0.189730 -0.055481 0.261114 0.184026 1.00000 2.18556823e-01 -1.35476919e+00 -1.01992621e+00 2.32307529e+02 3.67966252e+00 1.82519229e+02 -1.03005127e+01 -2.35947881e+00 1.32280254e+02 -0.0007 0.0002 0.0003 4.6043 6.8205 8.5920 36.9821 46.5916 75.8609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8892 46.5790 75.8382 84.9741 86.3242 103.1723 117.1053 127.0051 145.5690 168.9273 176.2715 190.1829 208.5460 214.1096 229.1209 233.8110 241.7494 250.1245 260.0421 284.1892 294.4125 316.4972 348.5142 358.6106 380.8899 391.8930 407.2296 421.4603 445.4742 461.3652 484.9220 553.3689 567.1442 580.9171 612.6234 635.7919 638.1744 663.6369 703.2958 709.3084 763.0041 779.1424 826.3857 848.4730 868.5526 875.4802 900.5245 915.1058 927.4438 946.6294 962.4053 980.8073 1005.6443 1037.5123 1047.9542 1048.4255 1057.2678 1104.3693 1112.3238 1117.2582 1121.6124 1124.6774 1150.4780 1163.3320 1187.6486 1194.7959 1200.3763 1207.9766 1233.9749 1248.2841 1273.3340 1300.3290 1318.0868 1356.5789 1389.2846 1392.8973 1403.2155 1413.7608 1420.2231 1422.2567 1436.8654 1444.3592 1453.6045 1457.8912 1460.6895 1462.7351 1464.1153 1465.8848 1469.6075 1473.1140 1478.1570 1481.2329 1481.8151 1486.8274 1489.6239 1496.6992 1510.9759 1514.5378 1569.6172 1613.8806 1711.7525 2985.4888 2988.3742 2988.5888 3002.6146 3022.0673 3036.8445 3038.7379 3043.6319 3069.5606 3077.0060 3084.7456 3091.0614 3091.7096 3098.0266 3106.6546 3130.6267 3131.0715 3140.6855 3148.6178 3152.3683 3170.3961 3181.3860 3200.4297 3220.2732 3557.0011 3.7708 3.9542 2.9012 3.3350 3.4893 1.1405 2.7867 1.1526 2.3767 2.1331 2.6094 1.6632 3.7807 1.2941 1.6994 2.0404 1.9938 1.0908 2.7012 2.2177 3.3696 3.9260 2.8330 2.2942 1.6477 2.7594 2.6363 3.4890 3.2382 2.8666 3.5731 5.0097 3.2422 4.1157 3.5113 1.3589 2.9008 6.7358 4.8031 6.2442 5.2125 4.3932 4.4098 1.3726 3.5650 3.9116 3.2203 3.0914 1.2526 2.8460 1.4206 1.3216 1.5778 4.8931 1.5490 1.2029 1.5166 1.3480 1.4089 2.8287 3.0253 1.3487 1.6364 2.0766 1.7486 1.8608 1.7511 1.8096 2.6288 2.1144 2.0569 1.8062 1.2383 3.1691 2.5712 1.2082 1.2416 1.1973 1.1508 1.1347 1.1591 1.1173 1.4000 1.2166 1.2949 1.0785 1.0791 1.1293 1.0662 1.1106 1.1665 1.0502 1.0669 1.0672 1.0810 1.0573 1.1081 1.2970 4.7627 7.3661 9.3909 1.0371 1.0363 1.0389 1.0347 1.0347 1.0800 1.0387 1.0363 1.0956 1.0990 1.1002 1.1034 1.1000 1.0990 1.0998 1.1006 1.1062 1.1051 1.0885 1.1001 1.0965 1.1010 1.1068 1.0979 1.0775 0.0030 0.0051 0.0098 0.0142 0.0153 0.0072 0.0225 0.0110 0.0297 0.0359 0.0478 0.0354 0.0969 0.0350 0.0526 0.0657 0.0687 0.0402 0.1076 0.1055 0.1721 0.2317 0.2027 0.1738 0.1408 0.2497 0.2576 0.3651 0.3786 0.3595 0.4950 0.9038 0.6144 0.8183 0.7764 0.3236 0.6961 1.7478 1.3997 1.8510 1.7879 1.5713 1.7743 0.5822 1.5845 1.7664 1.5386 1.5253 0.6348 1.5026 0.7753 0.7490 0.9401 3.1033 1.0022 0.7790 0.9988 0.9686 1.0270 2.0804 2.2423 1.0051 1.2761 1.6558 1.4532 1.5651 1.4866 1.5558 2.3584 1.9412 1.9650 1.7993 1.2675 3.4362 2.9240 1.3811 1.4404 1.4100 1.3676 1.3523 1.4100 1.3733 1.7429 1.5235 1.6278 1.3595 1.3629 1.4297 1.3567 1.4200 1.5017 1.3575 1.3802 1.3900 1.4133 1.3954 1.4906 1.7529 6.9134 11.3039 16.2121 5.4461 5.4525 5.4669 5.4961 5.5674 5.8681 5.6510 5.6563 6.0820 6.1305 6.1680 6.2117 6.1948 6.2148 6.2536 6.3554 6.3895 6.4225 6.3581 6.4408 6.4935 6.5656 6.6791 6.7082 8.0321 0.4250 4.0527 1.8786 0.8579 1.2567 0.3164 6.9181 3.6292 0.4959 1.1368 1.2130 0.8087 5.4830 0.6592 0.1489 0.3557 1.1707 0.5116 1.6682 1.3386 4.9386 5.5003 4.2863 2.2852 4.5448 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