Gaussian 09 GINC-KIMIK2023 CBGUSER 000211396 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6648.inp" -scrdir="/scratch/" chk=000211396.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211396 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 32 3 8 11 5 7 17 5 6 9 16 18 19 8 20 21 10 22 23 24 25 10 12 13 26 27 28 14 29 15 30 15 31 1.3779 0.9866 1.4979 1.4998 1.4928 1.5416 1.551 1.1216 1.538 1.5438 1.5139 1.1167 1.1064 1.1039 1.538 1.1076 1.1054 1.5041 1.1103 1.1091 1.1123 1.1116 1.4136 1.397 1.4021 1.1005 1.1014 1.1022 1.4023 1.0873 1.3973 1.09 1.3999 1.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 8 2 2 2 5 5 7 5 5 5 6 6 9 3 3 3 4 4 18 4 4 4 8 8 20 3 3 3 10 10 22 2 2 2 6 6 24 4 4 10 7 7 9 2 2 2 26 26 27 9 9 14 10 10 15 1 1 12 13 13 14 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 32 8 11 11 5 7 17 7 17 17 6 9 16 9 16 16 4 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 24 25 24 25 25 10 12 12 9 13 13 26 27 28 27 28 28 14 29 29 15 30 30 12 15 15 14 31 31 111.9586 112.9993 111.8902 110.3935 107.9561 115.9281 106.1536 109.5389 109.0714 107.9968 108.8336 110.1769 109.2273 109.935 108.9786 109.6643 108.6321 110.0168 110.2693 110.2672 110.8662 106.785 111.6529 108.9919 110.3257 109.557 109.5207 106.6616 115.1713 108.3212 109.4065 108.4127 109.5471 105.5328 110.4779 112.5573 107.5235 109.6453 109.385 107.1355 120.6216 119.2026 120.1665 122.0511 118.472 119.468 114.9652 109.2046 108.7811 108.4342 108.2617 106.8965 118.7703 121.831 119.3986 121.3077 119.7879 118.9044 115.146 122.5173 122.3366 117.9507 120.6572 121.3921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 8 8 8 11 11 11 3 3 3 11 11 11 3 3 3 8 8 8 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 6 6 6 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 6 6 16 16 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 4 4 12 12 4 4 10 10 7 7 9 9 9 9 29 29 10 10 30 30 1 1 12 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 12 15 5 7 17 5 7 17 6 24 25 6 24 25 26 27 28 26 27 28 4 18 19 4 18 19 4 18 19 10 22 23 10 22 23 10 22 23 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 2 24 25 2 24 25 2 24 25 9 13 9 13 9 13 7 13 7 13 14 29 14 29 15 30 15 30 1 15 1 15 14 31 14 31 13 31 13 31 -179.7358 0.35 -60.9516 62.311 -177.7891 173.7018 -63.0356 56.8643 55.5196 -67.4181 174.8248 -178.3297 58.7325 -59.0246 65.7276 -56.3814 -172.7108 -61.043 176.848 60.5186 63.102 -57.6877 -175.2153 -63.9632 175.2471 57.7195 178.0302 57.2405 -60.2871 -85.4051 153.0444 38.4788 37.0254 -84.5251 160.9093 155.7 34.1494 -80.4161 -61.223 59.4121 177.4598 59.383 -179.9819 -61.9342 179.9039 -59.4609 58.5867 56.072 -65.0945 178.1075 -64.6829 174.1506 57.3526 175.1008 53.9343 -62.8637 -28.8565 152.2494 91.0856 -87.8085 -149.1143 31.9915 -52.3444 72.2736 -170.5167 68.4933 -166.8888 -49.679 -174.842 -50.224 66.9857 -6.5076 174.5865 114.9934 -63.9124 -130.3174 50.7767 2.2618 -178.8429 -178.8547 0.0406 178.868 -1.0373 -0.0313 -179.9366 178.9724 -1.0058 0.0376 -179.9406 -179.9712 -0.0567 -0.0635 179.8509 -0.1208 179.9543 179.8576 -0.0673 -179.9602 -0.0359 0.1316 -179.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7337 LenP2D= 25229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.66D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00439 0.00469 0.00548 0.00903 0.01132 0.01225 0.01347 0.01560 0.01983 0.01991 0.02062 0.02081 0.02089 0.02094 0.02103 0.02109 0.02832 0.03300 0.04228 0.04532 0.04636 0.04799 0.04927 0.05154 0.05311 0.05459 0.05757 0.06045 0.06691 0.06739 0.07253 0.07320 0.07575 0.07903 0.08086 0.08688 0.08976 0.09805 0.10643 0.10810 0.14683 0.15391 0.15950 0.16000 0.16000 0.16002 0.16027 0.16091 0.16633 0.17428 0.18896 0.22506 0.23216 0.23637 0.24755 0.24878 0.25444 0.25656 0.26684 0.26916 0.27852 0.30091 0.30729 0.31255 0.31520 0.31831 0.32203 0.32359 0.32518 0.32552 0.32577 0.32832 0.32971 0.33105 0.33276 0.33283 0.33451 0.33529 0.33808 0.34861 0.35111 0.35498 0.39123 0.41584 0.44221 0.45376 0.45472 0.48335 0.50338 0.51361 RFO step: Lambda=-6.90324888D-07. 1 2 3 0.00169782 0.00000223 0.00000000 0.00000186 0.00000121 0.00000121 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 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 D95 D96 D97 D98 D99 D100 D101 2.66595 1.86966 2.82035 2.80321 2.78177 2.91808 2.95550 2.09344 2.92306 2.94906 2.88695 2.09183 2.08869 2.09157 2.91317 2.09211 2.09077 2.89011 2.09760 2.09524 2.11451 2.09236 2.69344 2.67135 2.67605 2.11674 2.08891 2.08975 2.66352 2.07045 2.66519 2.07389 2.67486 2.07516 1.92913 1.99550 1.99334 1.96365 1.89950 2.01845 1.84821 1.90669 1.90818 1.87999 1.88699 1.92739 1.92070 1.93641 1.89113 1.90093 1.89343 1.90385 1.91749 1.92191 1.93308 1.89396 1.94170 1.89318 1.92588 1.90564 1.90919 1.88727 2.00457 1.88457 1.91033 1.89777 1.91583 1.84362 1.93872 1.95400 1.88327 1.91119 1.91117 1.86344 2.10087 2.09036 2.09149 2.12427 2.08952 2.06919 1.99646 1.91447 1.90944 1.88207 1.87259 1.88543 2.10627 2.10566 2.07125 2.12682 2.07960 2.07677 2.04262 2.14304 2.09752 2.07508 2.10147 2.10663 -3.13470 0.00385 -1.02495 1.12833 -3.07461 2.96129 -1.16862 0.91163 0.93715 -1.20549 3.03215 -3.03485 1.10570 -0.93985 1.24626 -0.87072 -2.93594 -1.06599 3.10022 1.03499 1.08161 -1.01208 -3.08613 -1.13705 3.05244 0.97839 3.09280 0.99911 -1.07494 -1.47405 2.68864 0.68984 0.67544 -1.44506 2.83933 2.74642 0.62592 -1.37287 -1.07569 1.00670 3.10168 1.04583 3.12822 -1.05998 -3.13813 -1.05573 1.03925 0.99390 -1.10241 3.11636 -1.12203 3.06484 1.00043 3.07514 0.97882 -1.08559 -0.50544 2.66889 1.58655 -1.52230 -2.61650 0.55783 -0.90950 1.25765 -2.98785 1.17942 -2.93661 -0.89893 -3.04165 -0.87450 1.16318 -0.14031 3.02354 1.97298 -1.14635 -2.30128 0.86258 0.05290 -3.11070 -3.12145 -0.00187 3.10820 -0.03760 -0.00084 3.13655 3.12426 -0.01912 0.00423 -3.13914 3.13995 0.00131 0.00248 -3.13616 -0.00378 3.13966 3.13959 -0.00015 -3.13751 0.00223 0.00096 3.14069 -0.00026 -0.00013 0.00001 0.00007 0.00014 0.00003 0.00006 0.00003 -0.00001 0.00006 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00008 0.00003 -0.00011 0.00005 0.00001 0.00012 -0.00005 0.00013 0.00000 0.00000 -0.00005 0.00010 0.00001 0.00005 -0.00004 -0.00001 0.00007 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00002 -0.00009 0.00004 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00004 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 0.00004 0.00003 0.00001 0.00004 0.00004 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 -0.00012 -0.00027 -0.00008 -0.00011 0.00013 0.00022 -0.00001 0.00009 -0.00003 0.00010 0.00003 -0.00005 0.00012 0.00001 -0.00005 -0.00003 0.00002 -0.00011 -0.00003 0.00007 -0.00023 0.00019 -0.00005 -0.00014 -0.00002 0.00002 0.00007 -0.00020 0.00016 -0.00011 -0.00021 -0.00019 0.00101 0.00042 0.00042 0.00006 0.00013 0.00032 0.00022 -0.00028 -0.00040 -0.00001 0.00000 0.00024 -0.00025 0.00000 -0.00001 0.00000 -0.00011 0.00009 0.00004 0.00019 0.00011 -0.00031 0.00017 0.00004 -0.00001 0.00001 0.00002 -0.00026 0.00003 0.00011 -0.00026 0.00000 0.00020 -0.00009 0.00023 0.00027 -0.00013 -0.00006 -0.00011 -0.00023 -0.00012 0.00010 0.00002 -0.00001 0.00006 -0.00005 0.00025 0.00005 0.00026 -0.00019 -0.00015 -0.00026 -0.00003 0.00006 -0.00002 0.00013 -0.00016 0.00003 0.00015 -0.00020 0.00005 -0.00011 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0.00001 0.00003 0.00011 -0.00014 0.00000 0.00005 0.00003 0.00014 0.00013 0.00006 0.00008 -0.00019 0.00020 0.00004 0.00014 -0.00002 0.00015 0.00010 0.00017 -0.00007 -0.00035 0.00077 0.00029 0.00030 0.00002 0.00040 0.00020 -0.00051 0.00003 -0.00013 -0.00007 0.00016 -0.00009 -0.00032 0.00016 0.00016 0.00019 0.00054 -0.00021 -0.00030 0.00042 -0.00064 0.00003 0.00023 0.00030 0.00017 -0.00029 -0.00046 -0.00014 -0.00038 0.00023 0.00013 0.00032 -0.00018 0.00024 0.00000 0.00032 -0.00031 -0.00024 -0.00002 0.00007 -0.00028 0.00019 -0.00002 -0.00011 0.00013 -0.00006 0.00026 -0.00032 0.00030 0.00015 -0.00035 -0.00041 0.00035 0.00006 -0.00017 0.00004 0.00013 -0.00062 0.00027 0.00035 -0.00009 0.00006 0.00003 -0.00015 0.00003 0.00126 0.00089 0.00111 -0.00026 -0.00062 -0.00041 -0.00129 -0.00106 -0.00124 0.00019 0.00042 0.00024 0.00019 -0.00035 0.00012 -0.00152 -0.00206 -0.00160 -0.00043 -0.00049 0.00008 -0.00060 -0.00066 -0.00009 -0.00016 -0.00023 0.00035 0.00212 0.00233 0.00263 0.00203 0.00224 0.00254 0.00172 0.00192 0.00222 -0.00034 0.00026 -0.00046 -0.00069 -0.00009 -0.00081 -0.00044 0.00016 -0.00056 0.00006 -0.00032 -0.00007 0.00012 -0.00026 -0.00002 0.00001 -0.00037 -0.00013 0.00060 0.00137 0.00040 0.00117 0.00051 0.00128 0.00085 0.00079 0.00045 0.00126 0.00121 0.00087 0.00064 0.00058 0.00024 -0.00247 -0.00237 -0.00296 -0.00286 -0.00293 -0.00283 0.00104 0.00094 0.00026 0.00016 -0.00071 -0.00057 0.00006 0.00020 -0.00029 -0.00040 -0.00020 -0.00030 -0.00007 -0.00024 -0.00021 -0.00038 0.00001 -0.00010 0.00012 0.00000 0.00003 0.00015 0.00021 0.00033 -0.00053 -0.00028 -0.00064 -0.00016 0.00000 0.00007 0.00026 0.00020 -0.00009 0.00011 -0.00005 0.00011 0.00011 0.00006 0.00013 0.00004 0.00006 -0.00016 0.00002 -0.00006 0.00000 0.00020 -0.00010 0.00024 0.00003 -0.00033 0.00018 0.00006 0.00021 -0.00022 0.00031 -0.00002 -0.00003 -0.00025 0.00066 0.00119 0.00072 0.00035 0.00015 0.00072 0.00042 -0.00080 -0.00037 -0.00014 -0.00007 0.00039 -0.00034 -0.00032 0.00015 0.00017 0.00008 0.00064 -0.00017 -0.00011 0.00054 -0.00096 0.00020 0.00028 0.00030 0.00019 -0.00027 -0.00072 -0.00012 -0.00027 -0.00002 0.00014 0.00052 -0.00027 0.00047 0.00027 0.00019 -0.00038 -0.00034 -0.00025 -0.00004 -0.00019 0.00021 -0.00003 -0.00005 0.00008 0.00019 0.00031 -0.00006 0.00011 0.00000 -0.00061 -0.00045 0.00041 0.00004 -0.00004 -0.00011 0.00015 -0.00047 0.00006 0.00041 -0.00020 0.00021 0.00000 -0.00014 0.00002 0.00181 0.00140 0.00194 -0.00065 -0.00106 -0.00051 -0.00241 -0.00246 -0.00243 0.00016 0.00011 0.00015 -0.00001 -0.00051 0.00008 -0.00281 -0.00332 -0.00273 -0.00038 -0.00067 0.00022 -0.00084 -0.00113 -0.00024 0.00000 -0.00029 0.00060 0.00273 0.00283 0.00332 0.00282 0.00292 0.00340 0.00185 0.00196 0.00244 -0.00056 0.00019 -0.00073 -0.00076 0.00000 -0.00092 -0.00051 0.00024 -0.00068 -0.00019 -0.00072 -0.00019 -0.00044 -0.00097 -0.00043 -0.00054 -0.00108 -0.00054 0.00082 0.00165 0.00079 0.00161 0.00089 0.00171 0.00182 0.00222 0.00151 0.00241 0.00281 0.00209 0.00149 0.00189 0.00118 -0.00321 -0.00315 -0.00354 -0.00348 -0.00350 -0.00345 0.00122 0.00116 0.00038 0.00032 -0.00085 -0.00059 -0.00003 0.00024 -0.00041 -0.00049 -0.00035 -0.00043 -0.00010 -0.00025 -0.00036 -0.00052 0.00008 -0.00010 0.00016 -0.00001 0.00007 0.00024 0.00023 0.00040 2.66542 1.86938 2.81971 2.80305 2.78177 2.91815 2.95575 2.09364 2.92297 2.94917 2.88690 2.09194 2.08880 2.09162 2.91329 2.09215 2.09083 2.88994 2.09762 2.09518 2.11452 2.09256 2.69334 2.67159 2.67608 2.11641 2.08910 2.08981 2.66373 2.07023 2.66550 2.07387 2.67482 2.07490 1.92979 1.99669 1.99406 1.96400 1.89965 2.01917 1.84863 1.90590 1.90781 1.87985 1.88692 1.92778 1.92036 1.93609 1.89128 1.90110 1.89350 1.90449 1.91731 1.92180 1.93362 1.89301 1.94190 1.89345 1.92618 1.90583 1.90893 1.88655 2.00445 1.88430 1.91030 1.89791 1.91635 1.84335 1.93919 1.95427 1.88347 1.91081 1.91082 1.86320 2.10082 2.09018 2.09170 2.12424 2.08947 2.06926 1.99665 1.91478 1.90938 1.88218 1.87259 1.88482 2.10582 2.10607 2.07129 2.12678 2.07948 2.07692 2.04215 2.14310 2.09793 2.07488 2.10167 2.10663 -3.13485 0.00387 -1.02314 1.12972 -3.07266 2.96064 -1.16968 0.91112 0.93473 -1.20795 3.02972 -3.03469 1.10581 -0.93970 1.24625 -0.87123 -2.93586 -1.06880 3.09690 1.03227 1.08123 -1.01275 -3.08591 -1.13789 3.05132 0.97815 3.09280 0.99883 -1.07434 -1.47132 2.69147 0.69315 0.67826 -1.44214 2.84273 2.74828 0.62788 -1.37044 -1.07626 1.00689 3.10096 1.04507 3.12822 -1.06090 -3.13864 -1.05549 1.03857 0.99371 -1.10314 3.11617 -1.12247 3.06387 0.99999 3.07459 0.97775 -1.08613 -0.50462 2.67053 1.58734 -1.52069 -2.61561 0.55954 -0.90768 1.25987 -2.98634 1.18183 -2.93381 -0.89683 -3.04016 -0.87261 1.16436 -0.14352 3.02039 1.96944 -1.14983 -2.30479 0.85913 0.05412 -3.10955 -3.12107 -0.00155 3.10734 -0.03819 -0.00087 3.13679 3.12385 -0.01961 0.00388 -3.13958 3.13985 0.00106 0.00212 -3.13668 -0.00371 3.13956 3.13975 -0.00017 -3.13744 0.00247 0.00119 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000038 0.009912 0.001698 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.380173e-06 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 14 32 3 8 11 5 7 17 5 6 9 16 18 19 8 20 21 10 22 23 24 25 10 12 13 26 27 28 14 29 15 30 15 31 1.4108 0.9894 1.4925 1.4834 1.4721 1.5442 1.564 1.1078 1.5468 1.5606 1.5277 1.1069 1.1053 1.1068 1.5416 1.1071 1.1064 1.5294 1.11 1.1088 1.119 1.1072 1.4253 1.4136 1.4161 1.1201 1.1054 1.1059 1.4095 1.0956 1.4104 1.0975 1.4155 1.0981 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001 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 14 3 3 8 2 2 2 5 5 7 5 5 5 6 6 9 3 3 3 4 4 18 4 4 4 8 8 20 3 3 3 10 10 22 2 2 2 6 6 24 4 4 10 7 7 9 2 2 2 26 26 27 9 9 14 10 10 15 1 1 12 13 13 14 1 2 2 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 32 8 11 11 5 7 17 7 17 17 6 9 16 9 16 16 4 18 19 18 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 24 25 24 25 25 10 12 12 9 13 13 26 27 28 27 28 28 14 29 29 15 30 30 12 15 15 14 31 31 110.5307 114.3335 114.2102 112.5086 108.8331 115.6487 105.8948 109.2454 109.3305 107.7155 108.1167 110.4312 110.048 110.9482 108.3537 108.9153 108.4853 109.0829 109.8639 110.1171 110.7573 108.5161 111.2514 108.4711 110.3448 109.1853 109.3888 108.1326 114.8534 107.978 109.4537 108.7342 109.7691 105.6319 111.0805 111.9561 107.9037 109.5032 109.5019 106.7675 120.3709 119.769 119.8337 121.7115 119.7209 118.5556 114.3888 109.691 109.403 107.8349 107.2915 108.0274 120.6801 120.6453 118.6742 121.8576 119.1521 118.9901 117.0337 122.787 120.1791 118.8935 120.4052 120.7012 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 32 32 8 8 8 11 11 11 3 3 3 11 11 11 3 3 3 8 8 8 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 6 6 6 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 6 6 16 16 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 4 4 12 12 4 4 10 10 7 7 9 9 9 9 29 29 10 10 30 30 1 1 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 12 15 5 7 17 5 7 17 6 24 25 6 24 25 26 27 28 26 27 28 4 18 19 4 18 19 4 18 19 10 22 23 10 22 23 10 22 23 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 2 24 25 2 24 25 2 24 25 9 13 9 13 9 13 7 13 7 13 14 29 14 29 15 30 15 30 1 15 1 15 14 31 14 31 13 31 13 -179.6053 0.2208 -58.7252 64.6484 -176.1619 169.6694 -66.957 52.2327 53.6947 -69.0696 173.7293 -173.884 63.3517 -53.8494 71.4053 -49.8883 -168.2172 -61.0767 177.6297 59.3008 61.9719 -57.9879 -176.8224 -65.148 174.8922 56.0578 177.2046 57.2448 -61.5896 -84.4568 154.0475 39.5248 38.7 -82.7957 162.6815 157.3585 35.8628 -78.6599 -61.6327 57.6798 177.7135 59.9214 179.2338 -60.7325 -179.8013 -60.4889 59.5448 56.9463 -63.1637 178.5543 -64.2878 175.6022 57.3202 176.1925 56.0825 -62.1995 -28.9598 152.916 90.9028 -87.2214 -149.9142 31.9615 -52.1106 72.0581 -171.1911 67.5758 -168.2554 -51.5047 -174.2739 -50.1052 66.6456 -8.0394 173.2363 113.0434 -65.6809 -131.8538 49.4219 3.0311 -178.2302 -178.8459 -0.1072 178.0865 -2.1546 -0.048 179.711 179.0069 -1.0952 0.2425 -179.8597 179.906 0.075 0.1423 -179.6886 -0.2169 179.8894 179.8851 -0.0087 -179.7659 0.1276 0.055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 186.14519999999993 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13226 0.85948 0.94593 0.88952 1.00372 1.17336 1.29650 0.22370 0.40053 0.50935 1.15949 0.83076 0.83621 0.77914 1.04670 1.01558 0.92019 0.20740 0.19086 0.07212 1.17439 0.81407 0.72515 0.60324 0.87828 0.87611 0.82137 0.16505 0.05354 0.03661 1.17427 0.81405 0.71796 0.63983 0.87537 0.89122 0.87386 0.09866 0.14774 0.05710 1.17426 0.81414 0.72066 0.65844 0.90067 0.88102 0.88940 0.15469 0.12047 0.16700 1.17429 0.81414 0.72470 0.63216 0.90576 0.88322 0.87451 0.15565 0.15987 0.10301 1.17421 0.81411 0.71863 0.66331 0.87451 0.89831 0.92041 0.10232 0.18919 0.23312 1.17434 0.81419 0.72983 0.64280 0.88274 0.87802 0.86643 0.17560 0.10947 0.14103 1.17436 0.81375 0.75302 0.41431 0.91482 0.91565 0.77034 -0.08251 -0.25776 0.18375 1.17430 0.81385 0.74903 0.40048 0.90350 0.91481 0.80073 -0.05482 -0.18750 0.19076 1.17428 0.81428 0.73577 0.68365 0.90348 0.86608 0.91265 0.18878 0.16326 0.20297 1.17427 0.81399 0.74554 0.55600 0.91410 0.93608 0.81027 0.15238 0.25778 0.25024 1.17435 0.81399 0.75063 0.53975 0.91519 0.93952 0.77804 0.02455 0.18971 0.23367 1.17443 0.81397 0.77764 0.29318 0.79614 0.93858 0.81563 -0.00854 -0.09091 0.17656 1.17427 0.81411 0.74136 0.54059 0.92896 0.90474 0.82781 0.17694 0.07282 0.27477 0.51469 0.24941 0.51448 0.26649 0.51247 0.27076 0.51487 0.27691 0.51352 0.27136 0.51447 0.27715 0.51116 0.25980 0.51284 0.26543 0.51477 0.27545 0.51464 0.27534 0.51739 0.28879 0.51477 0.26061 0.51412 0.25833 0.51553 0.21375 0.52038 0.24328 0.51954 0.25456 0.48638 0.16209 0.5297 -1.9671 0.4888 2.0950 -85.2407 -85.6867 -89.7839 -4.3851 2.1821 -1.1949 1.6631 1.2170 -2.8801 -4.3851 2.1821 -1.1949 95.6034 1.3096 -6.3300 5.0448 -43.8679 20.4444 -1.1498 2.7244 -3.2277 -6.9705 -2502.3695 -842.1338 -487.9029 -123.4285 83.0299 -28.1193 -1.2293 1.7464 13.1984 -627.0261 -535.3729 -229.2509 -19.0421 5.0044 -5.5572 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 0 186.14519999999993 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057945 0.000000 6.599878 1.492462 0.000000 4.947447 2.920995 2.508344 0.000000 6.165371 2.469789 1.544180 1.546819 0.000000 5.586329 2.494381 2.939301 1.560573 2.515804 0.000000 5.780480 2.587315 1.563981 3.002464 2.534287 3.671619 0.000000 6.191818 1.483393 2.500473 2.560438 2.946714 1.541581 3.148784 0.000000 3.714360 3.543966 2.948921 1.527708 2.525146 2.544410 2.581110 3.070211 0.000000 4.251292 3.393175 2.606851 2.562658 2.875537 3.401172 1.529378 3.288555 1.425309 0.000000 8.017483 1.472052 2.489234 4.336435 3.811994 3.817807 3.162048 2.457494 4.707801 4.213187 0.000000 2.405079 4.840004 4.360835 2.544936 3.800572 3.350619 3.871187 4.089818 1.413617 2.456526 5.975252 0.000000 3.747660 4.631270 3.916345 3.850358 4.268687 4.614202 2.547905 4.417126 2.442640 1.416107 5.207555 2.805531 0.000000 1.410761 5.770385 5.244837 3.847179 4.939827 4.582754 4.370908 5.041449 2.453204 2.841965 6.704405 1.409474 2.433487 0.000000 2.481234 5.692651 5.074811 4.369565 5.138819 5.115141 3.860013 5.187529 2.842341 2.470380 6.382013 2.448683 1.410358 1.415474 0.000000 4.932294 3.919950 3.479718 1.106949 2.189048 2.179134 3.993055 3.502992 2.157691 3.410954 5.370593 2.668678 4.568115 4.057263 4.845112 0.000000 7.591417 2.088127 1.107800 3.474855 2.178122 3.916574 2.174321 3.410244 3.970069 3.494827 2.635004 5.380939 4.696880 6.221392 5.945055 4.331913 0.000000 7.058921 2.687267 2.173050 2.188689 1.105286 2.729450 3.493608 3.259166 3.485809 3.953797 4.013740 4.666108 5.358345 5.902770 6.201545 2.532766 2.483009 0.000000 6.166185 3.432935 2.184259 2.197999 1.106809 3.495172 2.735033 3.977928 2.790085 3.015784 4.645096 3.944554 4.263576 4.965424 5.106250 2.537160 2.524099 1.795461 0.000000 6.521944 2.802392 3.363768 2.180783 2.755594 1.107096 4.426113 2.173441 3.487852 4.364081 4.118384 4.274866 5.646805 5.581946 6.174631 2.466245 4.146172 2.505431 3.758904 0.000000 5.077858 3.441663 3.929143 2.204554 3.489004 1.106390 4.398687 2.175546 2.778597 3.798383 4.624567 3.118509 4.789468 4.281475 5.006928 2.534719 4.957829 3.759276 4.361025 1.792252 0.000000 6.213137 3.463392 2.179402 3.688552 2.947721 4.603374 1.110001 4.205955 3.242949 2.159067 3.934121 4.445460 2.872317 4.827294 4.192554 4.534538 2.335923 3.877120 2.738957 5.274080 5.364868 0.000000 6.249721 2.717681 2.197821 3.856947 3.477499 4.189862 1.108753 3.278599 3.359875 2.171498 2.764906 4.543821 2.779460 4.857108 4.141454 4.913458 2.631947 4.329369 3.803388 4.973843 4.843281 1.767677 0.000000 5.545748 2.166502 2.872612 2.904676 3.482684 2.186392 2.928434 1.118953 2.822760 2.797963 2.781743 3.696967 3.662245 4.388309 4.381980 3.892618 3.847395 4.059173 4.363203 3.091771 2.449331 4.038150 2.860247 0.000000 6.972569 2.106242 3.428591 3.512813 3.895368 2.177631 4.164066 1.107230 4.105346 4.353108 2.639743 4.989948 5.394106 5.918301 6.102399 4.328355 4.185959 3.986809 4.971268 2.449457 2.550791 5.217756 4.130945 1.786856 0.000000 7.695285 2.187090 2.914323 4.689019 4.338795 4.253495 3.004811 2.797987 4.700056 3.962580 1.120128 5.878003 4.695555 6.385770 5.879495 5.781477 3.174809 4.769627 5.075620 4.783848 4.906584 3.794252 2.260573 2.657860 3.053082 0.000000 8.768668 2.117883 2.673053 4.903880 4.046379 4.606847 3.422450 3.410406 5.332316 4.729850 1.105406 6.679956 5.728292 7.409480 7.004872 5.898420 2.338967 4.150256 4.724454 4.790421 5.520396 3.919119 3.063216 3.792485 3.647570 1.798630 0.000000 8.634077 2.114575 3.424939 4.932962 4.559783 4.089909 4.200278 2.702134 5.433482 5.103389 1.105850 6.614989 6.085478 7.390064 7.165129 5.904745 3.589439 4.584620 5.495557 4.228003 4.789062 5.024060 3.790098 3.140777 2.406243 1.792750 1.789254 0.000000 2.593278 5.355210 4.990050 2.757717 4.171416 3.423530 4.763387 4.481645 2.185785 3.454962 6.600299 1.095637 3.900993 2.160788 3.432058 2.476021 6.010508 4.851537 4.352670 4.174169 2.993213 5.351289 5.485076 4.262925 5.266658 6.626204 7.332657 7.136098 0.000000 4.640870 5.000172 4.268174 4.732607 4.900434 5.435292 2.734141 4.991983 3.437040 2.173447 5.300274 3.902977 1.097453 3.425405 2.166525 5.527065 4.867151 5.979137 4.848932 6.444682 5.693580 2.837484 2.641885 4.198059 5.921543 4.635002 5.703670 6.224300 4.998401 0.000000 2.750736 6.660921 6.052784 5.467649 6.201254 6.172580 4.730041 6.162526 3.940452 3.462004 7.223601 3.447400 2.182357 2.190126 1.098127 5.923299 6.869392 7.275478 6.119442 7.244715 6.009427 4.958731 4.868143 5.277637 7.030418 6.607873 7.829754 8.002878 4.340660 2.498058 0.000000 0.989380 7.697288 7.210901 5.775766 6.909433 6.413399 6.227255 6.872396 4.435198 4.721301 8.544616 3.242425 3.934919 1.986994 2.537962 5.840705 8.169224 7.856958 6.864591 7.392546 5.924400 6.590936 6.592747 6.122785 7.649933 8.111925 9.281062 9.188244 3.564117 4.656390 2.385416 0.000000 1.2438866 0.4095193 0.3683823 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7330 LenP2D= 25129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.420088818328 -634.498954803699 -0.078865985372 -634.672675143577 -0.173720339878 -634.680830193955 -0.008155050379 -634.693973943280 -0.013143749325 -634.694515757383 -0.000541814103 -634.694550351647 -0.000034594264 -634.694555532890 -0.000005181243 -634.694722574582 -0.000167041692 -634.694722906184 -0.000000331602 -634.694723123728 -0.000000217545 -634.694723411998 -0.000000288269 -634.694723428196 -0.000000016198 -634.694723428897 -0.000000000701 -634.694723428961 -0.000000000064 -634.694723428987 -0.000000000027 -634.694723428969 0.000000000019 -634.694723429 17 6.318336998670e+02 -3.531324836962e+03 1.237709211420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08389234e-01 -7.73910714e-01 1.92304763e-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 8 7 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 0.023593205 0.010040774 0.004884443 0.002602903 -0.009709319 0.010408927 -0.009586973 0.001601353 -0.007847241 0.000620595 0.005494957 -0.007125741 -0.003902989 0.000979926 -0.004557798 -0.003792397 0.007540081 0.004544058 -0.008282777 -0.007159106 -0.002755056 -0.007752057 0.003076968 -0.002480154 -0.003819414 0.004418224 -0.004818242 -0.001167239 -0.000923854 0.000514356 -0.006974242 0.013808544 -0.007033935 0.001109003 -0.006099429 0.001279631 0.001470501 -0.004455804 0.000774280 -0.001541514 0.005853644 -0.000294333 -0.003009993 -0.001232622 -0.000731047 -0.000963877 -0.004407994 0.003997411 0.004786774 0.003737857 0.005403370 -0.000991464 -0.000971846 0.002268514 0.002088847 -0.001876800 -0.001080913 -0.001200463 -0.001278971 -0.000550640 0.001149725 -0.000573939 0.001086695 -0.001400333 -0.000116018 0.000089247 -0.000179743 -0.000540814 -0.001061220 0.001324117 -0.002736165 0.000603110 0.001665086 -0.001512558 -0.001926551 0.006284476 -0.005724531 0.004228598 -0.000590024 -0.001881103 -0.002502705 0.000015843 0.000849344 0.002474670 0.001329845 0.004337116 -0.000461067 -0.001913689 -0.004661338 -0.000063742 0.007781665 -0.004962245 0.002378871 0.001246603 -0.000914332 0.000354202 0.023593205 0.004908009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -634.699565464643 -634.699594723360 -0.000029258717 -634.699593080692 0.000001642668 -634.699595793022 -0.000002712329 -634.699595809309 -0.000000016287 -634.699595815220 -0.000000005911 -634.699595815834 -0.000000000615 -634.699595815865 -0.000000000031 -634.699595815857 0.000000000008 -634.699595816 9 6.314284548633e+02 -3.514396333249e+03 1.229471340512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13231 0.85944 0.94846 0.89982 0.99445 1.15984 1.29805 0.23724 0.39629 0.51471 1.15937 0.83092 0.82741 0.74769 1.05161 1.03711 0.93049 0.19896 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0.74156 0.55179 0.92002 0.89702 0.82008 0.16880 0.05919 0.27592 0.51816 0.24433 0.51968 0.25977 0.51279 0.27277 0.51348 0.28031 0.51340 0.27526 0.51371 0.28084 0.51099 0.26248 0.51249 0.26378 0.51246 0.28162 0.51640 0.27523 0.51037 0.30452 0.51339 0.26726 0.51296 0.26156 0.51242 0.22661 0.51669 0.25230 0.51372 0.26943 0.48584 0.16277 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 O N 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 -0.440607 -0.056809 -0.145474 -0.287601 -0.472324 -0.417120 -0.580967 -0.408515 0.386478 0.292334 -0.635466 -0.590867 -0.363728 0.293298 -0.422830 0.237513 0.220552 0.214435 0.206214 0.211337 0.205445 0.226526 0.223730 0.205920 0.208376 0.185108 0.219350 0.225477 0.260973 0.231005 0.216852 0.351385 0.00000 5.74334901e-02 -7.60928099e-01 1.48190920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1460 -1.9341 0.3767 1.9758 -85.0240 -85.9535 -90.1776 -4.9944 2.3571 -1.0653 2.0277 1.0982 -3.1259 -4.9944 2.3571 -1.0653 86.0414 1.3837 -6.5554 3.5519 -44.8577 20.0957 -2.4976 2.8294 -3.5776 -7.8169 -2576.6201 -845.4607 -493.6095 -141.8868 87.6047 -30.8063 -4.4497 2.7441 10.6477 -645.1620 -552.6833 -231.3209 -20.6176 5.7067 -6.4400 0 -634.6995958 4.785E-9 7.964E-5 1.5075155,0.8164906,-2.3240061,-3.7132126,1.7524724,-0.7920485 C01 [X(C13H17N1O1)] 0.0574335 -0.7609281 0.1481909 @ -0.000180962 -0.000225664 -0.000036664 0.000115010 0.000013323 -0.000156889 -0.000100274 -0.000011185 0.000164916 -0.000028845 -0.000023572 0.000009524 0.000074689 -0.000037280 0.000122857 0.000047740 -0.000105710 -0.000034655 0.000165362 0.000030308 -0.000032837 -0.000037755 0.000014351 0.000059109 -0.000011969 -0.000113382 -0.000020085 -0.000059565 0.000048389 -0.000034224 0.000072895 -0.000172084 0.000157465 -0.000020313 0.000305208 -0.000028711 -0.000096752 -0.000047386 -0.000008929 0.000252931 -0.000025690 0.000062076 0.000173026 -0.000013349 0.000030366 -0.000013330 -0.000000655 -0.000039068 -0.000004116 0.000002457 -0.000054817 0.000006040 0.000046565 -0.000073243 -0.000074283 0.000013534 -0.000061373 0.000015221 0.000044009 0.000071640 -0.000028545 0.000042819 0.000056166 -0.000024074 0.000010418 -0.000016691 0.000000016 -0.000038970 -0.000063947 -0.000004225 0.000027564 0.000002504 -0.000011387 0.000024518 0.000039241 -0.000050555 0.000071298 -0.000051880 -0.000077366 -0.000003493 -0.000007144 -0.000026281 -0.000005105 -0.000013345 0.000017888 -0.000052892 0.000020870 -0.000012638 0.000001400 -0.000009630 -0.000028777 0.000048283 -0.000021014 -0.000048805 0.000131972 -0.000031588 186.14519999999993 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000211396 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3271.inp" -scrdir="/scratch/" chk=000211396-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211396 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 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000321 0.000088 0.017946 0.004563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.407221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.7969155012 184 428 184 55 55 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 32 32 32 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 0 186.14519999999993 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057946 0.000000 6.599878 1.492462 0.000000 4.947447 2.920995 2.508344 0.000000 6.165371 2.469789 1.544179 1.546819 0.000000 5.586329 2.494381 2.939301 1.560574 2.515804 0.000000 5.780479 2.587315 1.563982 3.002464 2.534286 3.671619 0.000000 6.191818 1.483393 2.500473 2.560438 2.946714 1.541581 3.148783 0.000000 3.714360 3.543967 2.948921 1.527708 2.525146 2.544411 2.581110 3.070211 0.000000 4.251293 3.393175 2.606851 2.562659 2.875537 3.401172 1.529377 3.288554 1.425310 0.000000 8.017483 1.472052 2.489234 4.336435 3.811994 3.817807 3.162048 2.457494 4.707802 4.213186 0.000000 2.405079 4.840004 4.360835 2.544936 3.800572 3.350619 3.871186 4.089817 1.413617 2.456526 5.975252 0.000000 3.747661 4.631271 3.916346 3.850360 4.268687 4.614202 2.547906 4.417127 2.442641 1.416108 5.207555 2.805532 0.000000 1.410761 5.770386 5.244837 3.847180 4.939828 4.582754 4.370908 5.041449 2.453204 2.841966 6.704405 1.409475 2.433487 0.000000 2.481234 5.692652 5.074811 4.369565 5.138819 5.115142 3.860013 5.187529 2.842341 2.470380 6.382013 2.448684 1.410358 1.415475 0.000000 4.932294 3.919950 3.479718 1.106949 2.189048 2.179135 3.993054 3.502993 2.157691 3.410955 5.370593 2.668678 4.568115 4.057264 4.845112 0.000000 7.591417 2.088127 1.107800 3.474856 2.178122 3.916575 2.174322 3.410244 3.970069 3.494826 2.635005 5.380939 4.696881 6.221392 5.945055 4.331913 0.000000 7.058920 2.687267 2.173050 2.188689 1.105286 2.729451 3.493608 3.259167 3.485809 3.953797 4.013741 4.666108 5.358346 5.902770 6.201545 2.532766 2.483008 0.000000 6.166185 3.432935 2.184259 2.197999 1.106809 3.495171 2.735033 3.977927 2.790085 3.015784 4.645095 3.944554 4.263577 4.965425 5.106250 2.537159 2.524098 1.795460 0.000000 6.521944 2.802392 3.363768 2.180783 2.755594 1.107097 4.426113 2.173442 3.487852 4.364082 4.118385 4.274867 5.646806 5.581946 6.174632 2.466245 4.146172 2.505431 3.758903 0.000000 5.077858 3.441662 3.929143 2.204554 3.489004 1.106389 4.398687 2.175546 2.778597 3.798383 4.624567 3.118509 4.789469 4.281476 5.006928 2.534720 4.957829 3.759276 4.361025 1.792253 0.000000 6.213137 3.463392 2.179402 3.688553 2.947721 4.603374 1.110001 4.205955 3.242949 2.159066 3.934121 4.445460 2.872317 4.827294 4.192553 4.534538 2.335923 3.877120 2.738958 5.274080 5.364868 0.000000 6.249721 2.717681 2.197821 3.856948 3.477499 4.189862 1.108753 3.278599 3.359875 2.171498 2.764906 4.543821 2.779461 4.857108 4.141454 4.913458 2.631947 4.329369 3.803388 4.973843 4.843281 1.767677 0.000000 5.545748 2.166502 2.872612 2.904677 3.482684 2.186392 2.928434 1.118953 2.822760 2.797963 2.781743 3.696967 3.662246 4.388309 4.381981 3.892618 3.847396 4.059174 4.363203 3.091772 2.449331 4.038151 2.860248 0.000000 6.972569 2.106242 3.428591 3.512813 3.895368 2.177631 4.164066 1.107231 4.105347 4.353108 2.639743 4.989948 5.394107 5.918301 6.102400 4.328355 4.185960 3.986810 4.971268 2.449457 2.550791 5.217756 4.130945 1.786855 0.000000 7.695285 2.187090 2.914323 4.689019 4.338795 4.253495 3.004811 2.797986 4.700056 3.962580 1.120128 5.878003 4.695556 6.385770 5.879495 5.781477 3.174809 4.769627 5.075620 4.783848 4.906583 3.794252 2.260572 2.657860 3.053083 0.000000 8.768668 2.117883 2.673053 4.903880 4.046378 4.606847 3.422450 3.410406 5.332316 4.729849 1.105407 6.679956 5.728292 7.409480 7.004872 5.898420 2.338967 4.150256 4.724454 4.790421 5.520396 3.919119 3.063215 3.792485 3.647570 1.798630 0.000000 8.634077 2.114575 3.424939 4.932962 4.559783 4.089909 4.200278 2.702134 5.433482 5.103388 1.105850 6.614989 6.085478 7.390064 7.165130 5.904745 3.589439 4.584620 5.495556 4.228003 4.789062 5.024060 3.790097 3.140777 2.406243 1.792750 1.789255 0.000000 2.593277 5.355210 4.990050 2.757717 4.171416 3.423531 4.763386 4.481645 2.185784 3.454962 6.600299 1.095636 3.900993 2.160788 3.432058 2.476021 6.010508 4.851537 4.352670 4.174170 2.993214 5.351289 5.485076 4.262925 5.266658 6.626203 7.332657 7.136098 0.000000 4.640870 5.000172 4.268174 4.732607 4.900434 5.435291 2.734141 4.991982 3.437040 2.173446 5.300273 3.902977 1.097453 3.425405 2.166524 5.527064 4.867151 5.979137 4.848932 6.444682 5.693579 2.837484 2.641886 4.198059 5.921543 4.635001 5.703670 6.224300 4.998400 0.000000 2.750736 6.660921 6.052784 5.467648 6.201254 6.172580 4.730040 6.162525 3.940452 3.462004 7.223601 3.447400 2.182356 2.190126 1.098126 5.923298 6.869392 7.275478 6.119442 7.244715 6.009427 4.958730 4.868143 5.277636 7.030417 6.607873 7.829753 8.002878 4.340659 2.498058 0.000000 0.989381 7.697288 7.210901 5.775766 6.909434 6.413399 6.227255 6.872396 4.435198 4.721302 8.544617 3.242425 3.934919 1.986994 2.537963 5.840705 8.169224 7.856959 6.864591 7.392547 5.924401 6.590936 6.592748 6.122785 7.649934 8.111925 9.281062 9.188244 3.564117 4.656391 2.385416 0.000000 C13H17NO 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 0 186.14519999999993 AuxInfo=1/0/N:11,13,15,6,8,7,5,12,10,4,3,14,9,2,1/CRV:2.3,3.3,8.3,9.3,12.3,13.3/rA:32ONCCCCCCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s3s4;s4;s3;s2s6;s4;s7s9;s2;s9;s10;s1s12;s13s14;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2438865 0.4095193 0.3683823 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= 7750 NPrTT= 39147 LenC2= 7330 LenP2D= 25129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -634.435837796628 -634.509780961884 -0.073943165256 -634.677741288269 -0.167960326385 -634.685397182018 -0.007655893749 -634.698651622227 -0.013254440209 -634.699304211386 -0.000652589159 -634.699339799116 -0.000035587730 -634.699345692210 -0.000005893094 -634.699584138919 -0.000238446709 -634.699584363390 -0.000000224470 -634.699584730059 -0.000000366669 -634.699584952365 -0.000000222306 -634.699584977716 -0.000000025351 -634.699584978394 -0.000000000678 -634.699584978494 -0.000000000100 -634.699584978494 0.000000000000 -634.699584978475 0.000000000019 -634.699584978 17 6.314285258162e+02 -3.514396408869e+03 1.229471382573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 402653184 MDV= 257681777 LenX= 257681777 LenY= 257647480 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023804. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.17D-15 1.01D-09 XBig12= 2.69D+02 8.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.17D-15 1.01D-09 XBig12= 6.50D+01 2.07D+00. 96 vectors produced by pass 2 Test12= 7.17D-15 1.01D-09 XBig12= 2.22D-01 4.49D-02. 96 vectors produced by pass 3 Test12= 7.17D-15 1.01D-09 XBig12= 6.45D-05 7.34D-04. 53 vectors produced by pass 4 Test12= 7.17D-15 1.01D-09 XBig12= 9.08D-09 6.91D-06. 4 vectors produced by pass 5 Test12= 7.17D-15 1.01D-09 XBig12= 9.37D-13 1.61D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.01D-09 XBig12= 6.29D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.707 -1.032 142.795 -9.579 -1.179 103.878 301.589 -8.881 278.921 -30.875 -3.957 172.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1885.900S 2017-11-19T18:50:43.000+01:00 -18.78655 -13.97799 -9.96015 -9.92144 -9.90785 -9.90494 -9.90488 -9.90320 -9.90155 -9.90048 -9.90032 -9.89287 -9.89205 -9.88689 -9.88428 -0.96276 -0.83438 -0.77735 -0.72825 -0.70371 -0.67093 -0.66312 -0.63156 -0.59656 -0.56264 -0.55352 -0.53533 -0.52628 -0.48779 -0.44689 -0.44286 -0.42440 -0.40830 -0.40606 -0.39356 -0.38587 -0.37546 -0.37006 -0.36017 -0.34980 -0.34381 -0.33995 -0.33591 -0.32882 -0.32148 -0.30693 -0.29434 -0.29189 -0.27414 -0.26822 -0.26618 -0.25869 -0.21415 -0.18587 -0.15111 -0.03393 -0.01769 0.03646 0.07940 0.09116 0.09449 0.09849 0.10906 0.11623 0.11975 0.12301 0.13326 0.13977 0.14618 0.14928 0.15707 0.16302 0.16788 0.17512 0.17673 0.18308 0.19677 0.19993 0.20197 0.20432 0.21164 0.21806 0.22651 0.23146 0.23977 0.24693 0.25514 0.26136 0.27431 0.28865 0.29545 0.30312 0.31596 0.32884 0.33476 0.33897 0.34349 0.35151 0.35637 0.36592 0.36867 0.37860 0.37995 0.39691 0.40064 0.40393 0.42002 0.42536 0.43728 0.44011 0.44325 0.45104 0.46564 0.47496 0.48970 0.50172 0.51651 0.51826 0.54676 0.55432 0.56684 0.57841 0.59622 0.61345 0.63227 0.63431 0.65345 0.70331 0.71333 0.71673 0.74274 0.76275 0.78914 0.80604 0.83884 0.86782 0.87695 0.89658 0.91279 0.93618 0.95305 0.97535 0.99643 1.00045 1.00171 1.02814 1.03328 1.05115 1.06596 1.08124 1.08822 1.10162 1.10982 1.14861 1.17069 1.18102 1.18558 1.21012 1.23028 1.24153 1.27160 1.29918 1.34092 1.39515 1.42994 1.46047 1.53356 1.60697 1.73216 22.32359 22.51212 22.55135 22.59124 22.59587 22.61376 22.63911 22.68538 22.69563 22.70399 22.71739 22.73546 22.80803 31.56372 41.52602 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 O N 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 -0.440609 -0.056743 -0.145510 -0.287628 -0.472206 -0.417021 -0.580954 -0.408631 0.386285 0.292486 -0.635500 -0.590875 -0.363694 0.293310 -0.422846 0.237519 0.220548 0.214412 0.206170 0.211300 0.205427 0.226520 0.223731 0.205938 0.208388 0.185118 0.219361 0.225483 0.260975 0.231005 0.216855 0.351386 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 O N C C C C C C C C C C C C C -0.089223 -0.056743 0.075038 -0.050109 -0.051624 -0.000294 -0.130704 0.005695 0.386285 0.292486 -0.005539 -0.329900 -0.132688 0.293310 -0.205990 0.00000 3.96011384e-02 7.63579917e-01 -1.40212043e-01 1.80706565e+02 -1.03204429e+00 1.42794793e+02 -9.57891220e+00 -1.17888831e+00 1.03877606e+02 -16.4296 -7.8333 -0.0008 -0.0007 -0.0005 20.7960 51.9042 98.8053 124.7407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6614 98.7869 124.7037 199.3235 214.2225 245.8483 255.4251 296.8348 326.3646 345.7996 349.5252 356.5955 380.4749 415.4379 446.8760 460.0779 482.2725 488.5272 553.8199 592.9949 648.2343 688.4595 698.6839 718.4719 749.9980 792.6229 802.9202 844.7527 861.7663 885.3690 894.0515 919.3628 932.8498 938.6238 963.8278 1016.4498 1043.1794 1050.0084 1067.8352 1104.8610 1116.2465 1121.6922 1133.4654 1141.8030 1145.2569 1156.0520 1172.8109 1198.9292 1206.7765 1224.9362 1235.8083 1258.1335 1269.2887 1285.0739 1295.7158 1322.5079 1333.5059 1345.8648 1354.9833 1361.2016 1374.0736 1390.2329 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