Gaussian 09 GINC-KIMIK2031 CBGUSER 000232251 EM64L-G09RevD.01 20-Dec-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 152.10909999999996 0 1 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13195.inp" -scrdir="/scratch/" chk=000232251.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 000232251 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 32 5 6 7 4 8 22 5 10 13 14 15 8 16 17 9 18 19 20 21 11 23 24 25 26 27 12 28 29 30 31 1.4354 0.9755 1.4994 1.4998 1.5008 1.4955 1.4888 1.0254 1.5556 1.5307 1.1231 1.1088 1.1107 1.5443 1.1114 1.11 1.5392 1.1103 1.1124 1.1092 1.1145 1.5306 1.1071 1.11 1.0994 1.095 1.0945 1.5312 1.1093 1.1063 1.107 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 8 3 3 3 5 5 10 2 2 2 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 7 7 7 11 11 23 4 4 4 25 25 26 9 9 9 12 12 28 1 1 1 11 11 30 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 6 7 7 8 22 22 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 110.7339 110.5254 110.6531 111.1039 110.2313 110.2419 109.9089 112.2386 109.4169 106.847 110.2082 108.4753 109.57 109.1391 113.2505 107.9489 110.4298 108.9922 106.9567 109.071 107.9014 113.1108 109.4798 110.3308 106.8532 108.7416 113.2118 108.7816 110.4716 109.0778 106.4616 113.3016 108.8167 107.8573 110.2893 109.5706 106.7701 111.0676 110.1808 109.0553 110.3946 110.5274 105.4619 110.4096 111.2603 112.7399 107.347 107.066 107.7724 111.0579 110.5183 110.4587 109.0146 110.1277 105.5116 110.5976 102.4561 109.0055 112.3326 112.4042 109.5597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 22 22 22 4 4 4 22 22 22 3 3 3 10 10 10 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 29 1 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 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 30 31 4 14 15 4 14 15 8 16 17 8 16 17 9 18 19 9 18 19 5 10 13 5 10 13 6 20 21 6 20 21 2 14 15 2 14 15 2 14 15 25 26 27 25 26 27 25 26 27 3 20 21 3 20 21 3 20 21 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 31 -60.6334 179.4503 63.4287 59.6526 -63.8001 177.9809 -176.8435 59.7038 -58.5152 -59.0782 -177.9247 64.099 177.6789 58.8324 -59.1439 157.6523 -79.1618 38.9704 -79.1781 44.0078 162.14 53.6825 176.354 -65.1028 -67.8318 54.8397 173.383 -53.7413 -176.8095 67.7209 67.9706 -55.0976 -170.5672 -57.1109 68.0004 -174.7837 -179.3339 -54.2226 62.9932 60.7117 -174.177 -56.9612 52.7733 171.8602 -66.9276 176.6465 -64.2666 56.9456 -64.0629 55.024 176.2361 56.5122 178.7645 -63.9832 174.3691 -63.3786 53.8737 -68.3072 53.9451 171.1974 -175.8689 61.4843 -53.8218 59.3168 -63.33 -178.6362 -57.3734 179.9798 64.6736 179.0073 57.885 -58.4994 -58.4696 -179.5918 64.0238 57.8208 -63.3015 -179.6859 -176.1102 -62.3134 61.8005 -54.1083 59.6886 -176.1975 61.2049 175.0018 -60.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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= 6328 NPrTT= 31188 LenC2= 5776 LenP2D= 19290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.30D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00248 0.00332 0.00350 0.00420 0.00480 0.00608 0.00742 0.01160 0.01476 0.02330 0.02483 0.03498 0.03557 0.03762 0.04157 0.04266 0.04385 0.04664 0.04784 0.04822 0.05079 0.05339 0.05397 0.05497 0.05622 0.05651 0.05958 0.06024 0.06435 0.07610 0.08203 0.08369 0.08837 0.09031 0.09240 0.09315 0.09371 0.09481 0.11996 0.12121 0.12165 0.12363 0.12859 0.14006 0.14504 0.15422 0.15641 0.15979 0.16037 0.16267 0.17295 0.19399 0.20434 0.21444 0.21894 0.22297 0.24168 0.26219 0.26608 0.28099 0.28711 0.29343 0.29601 0.30095 0.30958 0.31486 0.31546 0.31959 0.32213 0.32361 0.32506 0.32567 0.32627 0.32655 0.32701 0.32723 0.32779 0.32963 0.32985 0.33144 0.33423 0.33619 0.33767 0.34164 0.34346 0.35357 0.42586 0.43969 0.52608 RFO step: Lambda=-5.77483771D-09. 1 2 0.00041287 0.00000011 0.00000009 0.00000007 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 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 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 2.78333 1.87232 2.80867 2.80488 2.80264 2.81395 2.80248 1.95187 2.93428 2.90369 2.09488 2.12614 2.09206 2.92619 2.08816 2.12563 2.91667 2.12237 2.09406 2.08934 2.09088 2.92221 2.09476 2.09249 2.08548 2.08806 2.09438 2.90876 2.09307 2.10120 2.08490 2.10245 1.89635 1.93477 1.95576 1.97987 1.95146 1.92719 1.94305 1.95551 1.91700 1.86122 1.95006 1.86777 1.90908 1.93745 1.94923 1.88993 1.89487 1.91384 1.87744 1.92113 1.90605 1.93918 1.91095 1.90831 1.87759 1.98156 1.94798 1.87187 1.90674 1.89015 1.86042 1.97797 1.90157 1.88445 1.92081 1.89245 1.88404 1.95403 1.92795 1.88897 1.90433 1.92156 1.86492 1.91974 1.94036 1.93911 1.89514 1.88667 1.88122 1.96196 1.92145 1.91143 1.89524 1.90706 1.86403 1.96877 1.81796 1.93284 1.93030 1.92216 1.88797 -1.02992 -3.12393 1.13340 1.01201 -1.10536 3.11376 -3.03976 1.12605 -0.93801 -1.00187 -3.10026 1.11455 3.06308 0.96469 -1.10368 2.85405 -1.26481 0.76679 -1.22195 0.94238 2.97398 0.88749 3.06562 -1.15064 -1.28617 0.89195 2.95888 -0.89870 -3.04344 1.19782 1.26610 -0.87864 -2.92058 -0.95076 1.19823 -3.03828 -3.11047 -0.96148 1.08520 1.08343 -3.05077 -1.00410 0.98016 3.07989 -1.10818 -3.12176 -1.02203 1.07309 -1.05696 1.04277 3.13788 0.95362 3.08769 -1.13834 3.04904 -1.10007 0.95709 -1.18116 0.95291 3.01007 -3.00857 1.14851 -0.88757 1.08805 -1.03805 -3.07414 -0.93175 -3.05786 1.18924 -3.11748 1.05037 -0.99413 -0.97788 -3.09321 1.14547 1.06358 -1.05176 -3.09627 -3.10400 -1.07591 1.01000 -0.97372 1.05436 3.14027 1.05336 3.08144 -1.11584 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 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0.00004 -0.00001 0.00002 -0.00050 -0.00044 -0.00046 -0.00054 -0.00049 -0.00050 -0.00048 -0.00043 -0.00044 0.00006 0.00006 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00005 -0.00026 -0.00024 -0.00021 -0.00023 -0.00022 -0.00019 -0.00020 -0.00018 -0.00015 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 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0.00005 0.00001 0.00004 0.00007 0.00003 0.00005 0.00000 -0.00003 -0.00001 -0.00056 -0.00049 -0.00052 -0.00056 -0.00050 -0.00052 -0.00051 -0.00045 -0.00047 0.00025 0.00022 0.00021 0.00021 0.00018 0.00017 0.00014 0.00010 0.00010 -0.00024 -0.00025 -0.00021 -0.00021 -0.00022 -0.00019 -0.00018 -0.00019 -0.00016 2.78340 1.87231 2.80865 2.80483 2.80259 2.81405 2.80253 1.95188 2.93421 2.90371 2.09489 2.12615 2.09207 2.92618 2.08817 2.12563 2.91665 2.12239 2.09406 2.08934 2.09089 2.92225 2.09476 2.09248 2.08547 2.08805 2.09437 2.90874 2.09305 2.10118 2.08489 2.10243 1.89638 1.93475 1.95577 1.97990 1.95140 1.92709 1.94298 1.95551 1.91693 1.86117 1.95010 1.86785 1.90906 1.93749 1.94922 1.88993 1.89488 1.91386 1.87739 1.92113 1.90608 1.93922 1.91091 1.90830 1.87757 1.98161 1.94799 1.87186 1.90668 1.89019 1.86039 1.97799 1.90154 1.88444 1.92080 1.89248 1.88405 1.95400 1.92796 1.88908 1.90430 1.92155 1.86488 1.91970 1.94038 1.93912 1.89515 1.88668 1.88122 1.96193 1.92147 1.91140 1.89527 1.90706 1.86404 1.96876 1.81794 1.93283 1.93032 1.92214 1.88799 -1.03040 -3.12443 1.13288 1.01202 -1.10538 3.11382 -3.03971 1.12608 -0.93791 -1.00188 -3.10024 1.11457 3.06305 0.96469 -1.10369 2.85412 -1.26476 0.76679 -1.22186 0.94244 2.97399 0.88747 3.06560 -1.15073 -1.28598 0.89215 2.95901 -0.89871 -3.04341 1.19784 1.26586 -0.87885 -2.92078 -0.95077 1.19823 -3.03833 -3.11043 -0.96143 1.08520 1.08341 -3.05077 -1.00415 0.98011 3.07984 -1.10822 -3.12183 -1.02210 1.07303 -1.05692 1.04281 3.13793 0.95367 3.08770 -1.13830 3.04911 -1.10004 0.95714 -1.18115 0.95288 3.01006 -3.00912 1.14801 -0.88809 1.08750 -1.03855 -3.07465 -0.93226 -3.05831 1.18877 -3.11723 1.05059 -0.99392 -0.97766 -3.09303 1.14564 1.06372 -1.05165 -3.09616 -3.10424 -1.07616 1.00978 -0.97394 1.05414 3.14008 1.05317 3.08125 -1.11599 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002065 0.000413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249145e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 32 5 6 7 4 8 22 5 10 13 14 15 8 16 17 9 18 19 20 21 11 23 24 25 26 27 12 28 29 30 31 1.4729 0.9908 1.4863 1.4843 1.4831 1.4891 1.483 1.0329 1.5528 1.5366 1.1086 1.1251 1.1071 1.5485 1.105 1.1248 1.5434 1.1231 1.1081 1.1056 1.1064 1.5464 1.1085 1.1073 1.1036 1.105 1.1083 1.5393 1.1076 1.1119 1.1033 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 4 4 8 3 3 3 5 5 10 2 2 2 4 4 14 2 2 2 8 8 16 2 2 2 9 9 18 3 3 3 6 6 20 7 7 7 11 11 23 4 4 4 25 25 26 9 9 9 12 12 28 1 1 1 11 11 30 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 32 6 7 7 8 22 22 5 10 13 10 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 11 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 108.6526 110.8541 112.0569 113.438 111.8107 110.4196 111.3284 112.0422 109.8358 106.6399 111.7301 107.0151 109.3822 111.0077 111.6829 108.285 108.5681 109.6552 107.5696 110.0725 109.2086 111.1066 109.4893 109.3382 107.5781 113.5348 111.611 107.2504 109.2482 108.2977 106.5942 113.3294 108.952 107.9712 110.0545 108.4295 107.9474 111.9579 110.4633 108.2298 109.11 110.0972 106.852 109.9931 111.1747 111.1031 108.5834 108.0983 107.7859 112.4122 110.0911 109.5167 108.5892 109.2664 106.8013 112.802 104.1613 110.7434 110.5978 110.1315 108.1727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 22 22 22 4 4 4 22 22 22 3 3 3 10 10 10 13 13 13 3 3 3 5 5 5 13 13 13 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 7 7 7 23 23 23 24 24 24 9 9 9 28 28 28 29 29 1 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 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 30 31 4 14 15 4 14 15 8 16 17 8 16 17 9 18 19 9 18 19 5 10 13 5 10 13 6 20 21 6 20 21 2 14 15 2 14 15 2 14 15 25 26 27 25 26 27 25 26 27 3 20 21 3 20 21 3 20 21 11 23 24 11 23 24 11 23 24 12 28 29 12 28 29 12 28 29 1 30 31 1 30 31 1 30 -59.0101 -178.9881 64.9389 57.9839 -63.3327 178.4054 -174.1656 64.5179 -53.744 -57.4032 -177.6321 63.8592 175.5017 55.2728 -63.236 163.5248 -72.4682 43.9336 -70.0124 53.9946 170.3964 50.8495 175.6469 -65.9266 -73.6924 51.105 169.5315 -51.4916 -174.376 68.6298 72.5419 -50.3425 -167.3366 -54.4744 68.6534 -174.0806 -178.2166 -55.0888 62.1772 62.0757 -174.7965 -57.5305 56.1592 176.4649 -63.4939 -178.8636 -58.5579 61.4833 -60.5596 59.7461 179.7873 54.6382 176.9115 -65.2221 174.6973 -63.0294 54.837 -67.6754 54.598 172.4643 -172.3783 65.8047 -50.8543 62.3409 -59.4761 -176.1351 -53.3855 -175.2026 68.1385 -178.6184 60.1819 -56.9597 -56.0283 -177.228 65.6304 60.9384 -60.2613 -177.4029 -177.8459 -61.6451 57.8685 -55.7903 60.4105 179.9241 60.3529 176.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.224691 0.000000 9.089525 2.936303 0.000000 8.638440 2.489491 1.495475 0.000000 7.365176 1.499407 2.533222 1.555597 0.000000 6.792872 1.499817 2.533881 2.911108 2.464682 0.000000 4.968934 1.500758 4.351761 3.833858 2.467360 2.474394 0.000000 8.152989 2.479504 1.488834 2.448055 2.897814 1.544314 3.827549 0.000000 3.789957 2.470983 5.305261 4.918898 3.774563 3.121600 1.539189 4.433709 0.000000 9.849466 3.843826 2.470130 1.530718 2.531413 4.310506 4.997879 3.795710 6.235924 0.000000 2.439560 3.836958 6.725352 6.260898 4.953006 4.500938 2.530951 5.904145 1.530632 7.461922 0.000000 1.435439 4.993471 7.797211 7.415482 6.245088 5.505084 3.891960 6.802642 2.524192 8.708139 1.531177 0.000000 8.576919 2.727612 2.114573 1.123128 2.188291 3.294599 4.101403 2.701622 4.916208 2.180878 6.310315 7.310021 0.000000 7.676735 2.188639 2.865529 2.203037 1.108770 2.795249 2.765819 3.362060 4.249025 2.739639 5.251235 6.656481 3.114452 0.000000 7.236396 2.123251 3.475615 2.185865 1.110662 3.414821 2.675871 3.883825 3.913819 2.788963 4.919415 6.214386 2.486798 1.783606 0.000000 6.200635 2.123524 3.476861 3.895087 3.414959 1.111383 2.686830 2.182837 2.753912 5.354938 4.106049 4.866678 4.073481 3.806252 4.230608 0.000000 7.076422 2.188243 2.871562 3.382346 2.796299 1.109985 2.768796 2.192741 3.625431 4.553317 4.784851 5.901468 4.037429 2.672007 3.805865 1.783968 0.000000 5.137438 2.190541 4.640793 4.325034 2.925490 2.662253 1.110287 4.138651 2.190256 5.376522 2.782961 4.209513 4.816395 2.800859 3.300476 2.893224 2.494990 0.000000 5.057924 2.136543 4.858780 4.020369 2.545882 3.409881 1.112436 4.603123 2.173918 4.953985 2.746523 4.165900 4.250789 2.829699 2.287704 3.750298 3.682400 1.780520 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13229 0.85955 0.94413 0.88814 1.11492 1.28884 1.05845 0.37426 0.49859 0.26999 1.15954 0.83071 0.83899 0.79000 0.89299 0.89342 1.18427 0.07190 0.04252 0.37712 1.15947 0.83086 0.84603 0.76117 1.07573 0.93446 1.00687 0.34964 0.12357 0.16566 1.17439 0.81413 0.73054 0.54994 0.86874 0.80317 0.90428 0.03652 0.02566 0.19429 1.17437 0.81413 0.73259 0.61724 0.84166 0.86223 0.91789 0.07707 0.14438 0.18891 1.17435 0.81417 0.73242 0.61317 0.91071 0.82458 0.89273 0.11115 0.09632 0.16395 1.17437 0.81415 0.73324 0.63033 0.81054 0.90506 0.90445 0.02591 0.15756 0.19354 1.17433 0.81422 0.72982 0.64113 0.81845 0.87211 0.93728 0.10292 0.14428 0.24168 1.17428 0.81421 0.72463 0.60949 0.85819 0.89818 0.90833 0.04707 0.16505 0.18836 1.17421 0.81429 0.72505 0.69295 0.89880 0.90826 0.91985 0.19222 0.20188 0.21744 1.17428 0.81421 0.72611 0.60732 0.86988 0.90446 0.89603 0.07731 0.17266 0.14812 1.17440 0.81422 0.74587 0.59633 0.75147 0.89872 0.93982 0.05540 0.15410 0.21189 0.50966 0.26729 0.51512 0.31271 0.51454 0.27595 0.51464 0.28479 0.51470 0.30699 0.51562 0.30058 0.51412 0.28007 0.51426 0.27276 0.51007 0.27032 0.51080 0.25421 0.51617 0.28460 0.50989 0.26993 0.51029 0.24402 0.51409 0.27111 0.51529 0.28024 0.51087 0.27328 0.51503 0.29996 0.51572 0.26662 0.51937 0.29363 0.49778 0.17247 0.5603 -0.0795 2.8444 2.9001 -95.9674 -74.4262 -73.1560 8.0144 -5.2847 -1.0171 -14.7842 6.7570 8.0272 8.0144 -5.2847 -1.0171 69.1261 -5.5182 -6.5067 -0.0274 -8.5571 66.3446 -5.4023 -1.3343 -2.0454 -9.1775 -5351.4292 -544.4104 -194.1586 227.3184 -330.7191 15.2415 3.8720 -19.5987 13.2286 -872.0267 -702.4070 -127.7071 9.6962 -7.6098 -0.6600 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 0 152.10909999999996 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361207 0.000000 9.224340 2.932160 0.000000 8.792910 2.504949 1.489081 0.000000 7.486350 1.486283 2.522674 1.552755 0.000000 6.916984 1.484280 2.532964 2.916321 2.445975 0.000000 5.069914 1.483094 4.353527 3.835914 2.462549 2.480694 0.000000 8.302509 2.485658 1.483009 2.461227 2.888610 1.548473 3.834344 0.000000 3.880016 2.531764 5.349596 5.006808 3.834159 3.126408 1.543434 4.472797 0.000000 10.006580 3.868820 2.476126 1.536567 2.557104 4.322914 5.018367 3.809826 6.336290 0.000000 2.509162 3.890579 6.782130 6.321074 4.989232 4.564481 2.560927 5.979585 1.546367 7.525593 0.000000 1.472875 5.093068 7.890968 7.547576 6.335066 5.566947 3.936088 6.902638 2.564286 8.846740 1.539251 0.000000 8.744194 2.734816 2.095632 1.108565 2.155776 3.292186 4.072490 2.718221 5.016512 2.172683 6.363136 7.469942 0.000000 7.781866 2.170384 2.840965 2.188497 1.125104 2.760785 2.791444 3.330694 4.285889 2.753613 5.290080 6.715107 3.083846 0.000000 7.352884 2.113558 3.467670 2.189308 1.107073 3.394534 2.645776 3.881380 3.989264 2.820521 4.934286 6.317405 2.466650 1.800960 0.000000 6.342332 2.122114 3.469388 3.906043 3.400581 1.105008 2.695423 2.181867 2.749460 5.369696 4.190124 4.937866 4.088105 3.772367 4.219266 0.000000 7.187445 2.161198 2.859055 3.358187 2.755873 1.124834 2.795247 2.194670 3.612309 4.528873 4.852124 5.936081 4.012503 2.593209 3.759178 1.799181 0.000000 5.230558 2.165152 4.651305 4.287875 2.854409 2.731071 1.123108 4.193404 2.187797 5.327046 2.824699 4.239840 4.763230 2.726155 3.170720 2.997951 2.573534 0.000000 5.130139 2.098153 4.848415 4.002813 2.556172 3.403896 1.108128 4.582837 2.164269 4.979167 2.731782 4.184523 4.160614 2.938012 2.255163 3.731881 3.728805 1.788905 0.000000 8.877575 3.442819 2.118202 3.408788 3.880186 2.189600 4.657455 1.105630 5.168381 4.587763 6.649283 7.468346 3.727458 4.129794 4.921881 2.540732 2.493675 4.858540 5.511285 0.000000 8.269025 2.759664 2.106202 2.758941 3.314200 2.169165 4.109884 1.106447 4.505063 4.167640 6.049740 6.831032 2.549171 4.027785 4.116938 2.463025 3.097364 4.709463 4.776044 1.789011 0.000000 9.612360 3.412619 1.032883 2.087447 2.853341 2.870000 4.683693 2.092944 5.795585 2.624893 7.150694 8.326149 2.963541 2.753330 3.849625 3.860230 2.781362 4.740649 5.206758 2.377706 2.974838 0.000000 4.160623 2.852430 5.335824 5.302448 4.276948 2.882561 2.192542 4.238686 1.108499 6.710811 2.177701 2.772538 5.373797 4.637424 4.675581 2.184528 3.291312 2.525843 3.091346 4.724305 4.326665 5.725511 0.000000 4.181295 2.703685 5.379612 4.959358 3.997238 3.415308 2.162769 4.489513 1.107297 6.333906 2.189540 2.826204 4.724197 4.694953 4.045769 3.009286 4.168761 3.092507 2.529112 5.261609 4.252907 5.998452 1.779478 0.000000 10.908417 4.674910 2.696672 2.176813 3.513019 4.947674 5.942997 4.109834 7.169066 1.103589 8.438412 9.694706 2.511881 3.775168 3.817563 5.948722 5.215156 6.301082 5.961236 4.755243 4.347265 2.891341 7.475443 7.075380 0.000000 9.967286 4.195864 3.444276 2.192835 2.809744 4.960138 5.155443 4.641972 6.488972 1.104955 7.544373 8.896803 2.525069 3.086831 2.621809 5.969683 5.222724 5.533681 4.875106 5.524056 4.879060 3.671547 7.027700 6.431813 1.793336 0.000000 10.250508 4.193152 2.774228 2.194462 2.833402 4.497716 5.212569 4.125285 6.632776 1.108298 7.750761 9.137265 3.103433 2.565975 3.217146 5.596591 4.423738 5.286624 5.225870 4.758945 4.724389 2.489807 6.947753 6.806080 1.790571 1.788127 0.000000 2.722119 4.152798 7.082916 6.396206 5.026430 5.114775 2.814283 6.457138 2.189692 7.475754 1.107603 2.164034 6.378662 5.376697 4.726454 4.909889 5.450694 3.201293 2.525830 7.247803 6.479171 7.487275 3.098149 2.532585 8.419180 7.332100 7.747945 0.000000 2.769584 4.203914 7.000473 6.609407 5.187353 4.738660 2.781436 6.251355 2.185505 7.731308 1.111905 2.176024 6.827796 5.250731 5.209187 4.435875 4.764743 2.582193 3.025207 6.838522 6.504984 7.213767 2.547804 3.104725 8.696295 7.791408 7.798973 1.781877 0.000000 2.044921 5.244878 7.983792 7.587628 6.500901 5.798211 4.269966 6.982907 2.836018 8.916621 2.186643 1.103279 7.348453 7.046238 6.415474 5.146056 6.350416 4.815700 4.432426 7.600639 6.737074 8.539901 3.142083 2.649305 9.699615 8.924153 9.334118 2.509687 3.097756 0.000000 2.137277 5.257798 7.875843 7.742236 6.607333 5.429641 4.231609 6.749716 2.802719 9.112096 2.187675 1.112569 7.713181 6.936024 6.768217 4.646187 5.738004 4.417163 4.730706 7.163435 6.715029 8.268900 2.549650 3.166046 9.917275 9.291369 9.359133 3.092466 2.543437 1.794627 0.000000 0.990787 6.531149 9.370096 8.978691 7.601056 7.019098 5.161257 8.480467 4.129371 10.144586 2.686517 2.021010 9.049560 7.754135 7.513149 6.487715 7.134194 5.106727 5.260787 9.008143 8.572604 9.656399 4.332579 4.655305 11.088161 10.132696 10.282636 2.989124 2.527680 2.876808 2.430096 0.000000 2.5998211 0.2845062 0.2645776 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= 155 155 155 155 155 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 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 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= 6328 NPrTT= 31188 LenC2= 5757 LenP2D= 19206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.51D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 156 156 156 156 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.645379719358 -538.724657662566 -0.079277943208 -538.910246908700 -0.185589246134 -538.914576961363 -0.004330052663 -538.918336545442 -0.003759584079 -538.918359742442 -0.000023197000 -538.918365601650 -0.000005859209 -538.918414789322 -0.000049187671 -538.918414826065 -0.000000036743 -538.918414920100 -0.000000094035 -538.918414936857 -0.000000016757 -538.918414938473 -0.000000001616 -538.918414938487 -0.000000000014 -538.918414938486 0.000000000001 -538.918414938 14 5.363295956668e+02 -2.729482094041e+03 9.169199188065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20433885e-01 -3.12859536e-02 1.11905921e+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 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024883467 0.011995113 -0.007215319 0.000536677 0.008918205 0.018805168 -0.008263416 -0.000816705 -0.009250235 0.003073304 0.001994024 0.001547020 -0.002762283 -0.006210630 -0.018023176 -0.004816955 -0.001705336 -0.015689748 0.003885704 -0.004998899 -0.017334783 0.003720930 -0.006735505 -0.002531110 0.001819034 0.003329235 0.001946648 0.005054814 -0.002271148 -0.007261082 0.000559560 -0.002528186 -0.006075465 0.001546763 0.003554346 -0.002925449 -0.000157190 0.001169322 0.009797354 0.002295740 -0.001376043 0.007568596 -0.000425991 -0.001891680 0.000523414 0.003031594 0.001349272 0.000675260 0.001946132 0.003555380 0.006440106 0.001294272 -0.001935061 0.005067355 0.001300060 -0.003309324 -0.001050919 -0.000416251 0.001757990 0.000271966 -0.000597380 0.002470549 0.005003301 0.003595042 0.001612974 0.006404811 -0.001164144 -0.000253305 0.001697678 0.000695368 0.002193363 0.002612009 0.002188576 -0.002510480 -0.001797544 -0.002118690 0.006124536 -0.002531677 -0.001065253 0.000743325 0.008800485 -0.000570817 -0.001453432 -0.002222413 -0.001011318 -0.002638986 0.003179971 0.006325443 -0.002990854 0.002189124 0.006839231 -0.006134082 -0.000875965 -0.001455087 -0.001007978 0.012254619 0.024883467 0.006024859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.924404750082 -538.924431241932 -0.000026491850 -538.924431117179 0.000000124753 -538.924431373466 -0.000000256287 -538.924431377941 -0.000000004476 -538.924431379326 -0.000000001385 -538.924431379326 0.000000000000 -538.924431379338 -0.000000000012 -538.924431379 8 5.361536485840e+02 -2.721485718621e+03 9.129806958469e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753764 -13.986581 -13.974265 -9.939494 -9.921081 -9.918289 -9.913772 -9.913602 -9.912714 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0.851749 0.857767 0.893543 0.918269 0.923014 0.947222 0.964522 0.974369 0.985889 0.991925 1.003238 1.022636 1.028754 1.061499 1.068944 1.094892 1.101611 1.118393 1.123390 1.136406 1.154321 1.167096 1.172084 1.203415 1.211851 1.261948 1.268258 1.286720 1.424374 1.481532 1.523344 1.589274 1.645503 22.466395 22.519397 22.568532 22.576601 22.616430 22.641011 22.646567 22.672021 22.680107 31.512585 31.557350 41.487962 29.119155 22.049173 22.048936 15.960095 15.959319 15.958351 15.958113 15.957772 15.957545 15.957508 15.957593 15.956479 2.544452 1.645170 1.812237 1.432621 1.432163 1.572968 1.472593 1.582720 1.477267 1.444109 1.333991 1.249405 1.310779 1.092140 1.175450 1.065290 1.264225 1.239220 1.179024 1.193772 1.208087 1.280630 1.250046 1.278096 1.171922 1.247508 1.281087 1.263813 1.382973 1.265074 1.211519 1.289772 1.952194 2.228724 1.701786 1.703956 1.440466 1.261667 1.083204 1.178339 1.289801 1.414698 1.174471 1.151674 1.366811 1.216472 1.148323 1.264819 1.210859 1.209906 1.337922 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.429154 -0.081460 -0.253462 -0.101657 -0.370472 -0.333554 -0.349146 -0.476206 -0.387784 -0.744944 -0.390371 -0.342218 0.223050 0.172164 0.209515 0.200572 0.178307 0.183795 0.205805 0.212984 0.219607 0.234990 0.199231 0.220174 0.245696 0.214792 0.204473 0.215850 0.185010 0.217665 0.186999 0.329751 0.00000 -9.91829 -9.91377 -9.91360 -9.91271 -9.89713 -9.89518 -9.88240 -0.91900 -0.85030 -0.80530 -0.71754 -0.69968 -0.65251 -0.62967 -0.59190 -0.56359 -0.54211 -0.51927 -0.50774 -0.44808 -0.43751 -0.42362 -0.41087 -0.40235 -0.40009 -0.39685 -0.38097 -0.36455 -0.35381 -0.34155 -0.33577 -0.33033 -0.31880 -0.30929 -0.30525 -0.29845 -0.29335 -0.28873 -0.28068 -0.26616 -0.21337 -0.17140 -0.15697 0.04207 0.07014 0.07908 0.08240 0.09475 0.10180 0.10770 0.11559 0.11743 0.12157 0.13479 0.13621 0.14008 0.15077 0.15554 0.16714 0.17040 0.17644 0.17989 0.18489 0.18671 0.19373 0.19775 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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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13238 0.85947 0.94878 0.90550 1.10246 1.27684 1.05089 0.39185 0.49303 0.27620 1.15941 0.83086 0.82967 0.76274 0.89635 0.90064 1.21045 0.05858 0.03715 0.38735 1.15943 0.83092 0.84206 0.75178 1.07660 0.93083 1.01910 0.34488 0.11520 0.18704 1.17437 0.81412 0.73129 0.54372 0.86755 0.80031 0.91621 0.03409 0.01968 0.20350 1.17436 0.81414 0.73214 0.61567 0.84491 0.86543 0.91178 0.06556 0.14446 0.18874 1.17434 0.81418 0.73185 0.61458 0.91212 0.82571 0.89099 0.10693 0.09124 0.16565 1.17436 0.81417 0.73290 0.62255 0.81031 0.90321 0.90784 0.01740 0.14931 0.19932 1.17432 0.81422 0.73081 0.63624 0.81917 0.87310 0.94033 0.10025 0.14347 0.24019 1.17429 0.81422 0.72378 0.61911 0.85232 0.89220 0.91559 0.05029 0.15580 0.18890 1.17424 0.81431 0.72411 0.70026 0.89480 0.90342 0.91318 0.18993 0.19996 0.21309 1.17430 0.81423 0.72546 0.61274 0.85875 0.89774 0.90307 0.06902 0.17053 0.16360 1.17444 0.81423 0.74300 0.60756 0.74489 0.87889 0.94942 0.05594 0.13113 0.22683 0.51577 0.25958 0.50912 0.33233 0.51586 0.27650 0.51696 0.27913 0.50950 0.32523 0.51094 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69.7556 -6.5138 -1.4635 -1.7027 -12.1212 -5604.1117 -549.9939 -179.7062 163.5757 -338.7354 10.7660 -4.9045 -21.1010 8.2719 -885.4592 -718.7117 -126.9215 16.9593 -9.3558 -2.3915 0 -538.9244314 6.434E-9 1.033E-5 -11.4738618,5.5621567,5.9117051,4.5989088,-3.9511644,-0.5980917 C01 [X(C9H20N2O1)] 0.3055964 0.0102054 1.081384 @ -0.000012027 0.000011517 0.000019671 -0.000008104 -0.000000619 0.000012532 0.000027643 -0.000014885 -0.000003905 -0.000031296 0.000032745 0.000001706 0.000009749 -0.000020281 0.000001164 0.000001488 0.000022057 -0.000007517 0.000011626 -0.000013581 -0.000007742 -0.000011835 0.000002963 -0.000013969 0.000017133 -0.000002506 0.000000078 0.000005161 0.000007288 0.000012224 -0.000016607 0.000004195 0.000004779 0.000024226 -0.000016445 -0.000007372 0.000004511 0.000008014 -0.000000806 -0.000002096 -0.000000973 0.000004738 -0.000002858 0.000007615 0.000013052 0.000000834 -0.000006151 -0.000011438 0.000000593 -0.000013687 -0.000009836 -0.000005114 -0.000007143 0.000006008 0.000001493 0.000002439 0.000010918 0.000003482 -0.000000288 -0.000015859 0.000002613 0.000008269 -0.000014475 -0.000003269 0.000001247 -0.000003482 -0.000000094 -0.000003126 -0.000010712 -0.000006271 0.000002368 -0.000001669 -0.000003123 0.000008518 0.000005888 -0.000001320 0.000004341 0.000014622 -0.000001086 -0.000002007 0.000002726 -0.000000603 -0.000005384 0.000010963 0.000001496 -0.000009576 -0.000000147 -0.000002213 0.000004474 -0.000001469 0.000003133 0.000003203 -0.000006011 -0.000007263 -0.000014603 -0.000004659 152.10909999999996 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000232251 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13821.inp" -scrdir="/scratch/" chk=000232251-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232251 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000028 0.096701 0.026916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.204480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.4269270177 160 368 160 48 48 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 0 152.10909999999996 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.361207 0.000000 9.224341 2.932160 0.000000 8.792910 2.504949 1.489082 0.000000 7.486350 1.486283 2.522673 1.552754 0.000000 6.916984 1.484281 2.532964 2.916322 2.445975 0.000000 5.069914 1.483095 4.353528 3.835914 2.462550 2.480694 0.000000 8.302509 2.485658 1.483009 2.461227 2.888610 1.548473 3.834345 0.000000 3.880017 2.531764 5.349596 5.006808 3.834160 3.126408 1.543434 4.472797 0.000000 10.006581 3.868820 2.476127 1.536567 2.557104 4.322915 5.018367 3.809826 6.336290 0.000000 2.509163 3.890579 6.782129 6.321073 4.989232 4.564480 2.560926 5.979585 1.546366 7.525593 0.000000 1.472876 5.093067 7.890967 7.547575 6.335066 5.566946 3.936087 6.902638 2.564285 8.846740 1.539251 0.000000 8.744194 2.734816 2.095633 1.108565 2.155776 3.292186 4.072491 2.718221 5.016512 2.172684 6.363135 7.469941 0.000000 7.781866 2.170384 2.840965 2.188497 1.125104 2.760786 2.791444 3.330694 4.285889 2.753614 5.290079 6.715106 3.083846 0.000000 7.352884 2.113557 3.467670 2.189307 1.107073 3.394535 2.645776 3.881379 3.989264 2.820522 4.934285 6.317404 2.466650 1.800960 0.000000 6.342332 2.122115 3.469388 3.906043 3.400581 1.105007 2.695424 2.181867 2.749460 5.369696 4.190124 4.937866 4.088105 3.772367 4.219266 0.000000 7.187445 2.161198 2.859055 3.358187 2.755873 1.124834 2.795247 2.194670 3.612309 4.528873 4.852123 5.936081 4.012504 2.593209 3.759178 1.799180 0.000000 5.230559 2.165152 4.651305 4.287875 2.854409 2.731071 1.123108 4.193404 2.187797 5.327047 2.824700 4.239839 4.763230 2.726155 3.170720 2.997952 2.573534 0.000000 5.130139 2.098153 4.848415 4.002813 2.556173 3.403896 1.108128 4.582837 2.164270 4.979168 2.731782 4.184522 4.160614 2.938012 2.255163 3.731881 3.728805 1.788906 0.000000 8.877575 3.442819 2.118202 3.408789 3.880186 2.189600 4.657455 1.105631 5.168381 4.587764 6.649283 7.468345 3.727459 4.129794 4.921881 2.540732 2.493675 4.858540 5.511286 0.000000 8.269026 2.759664 2.106202 2.758941 3.314200 2.169165 4.109886 1.106448 4.505064 4.167640 6.049740 6.831032 2.549171 4.027785 4.116938 2.463026 3.097365 4.709463 4.776044 1.789012 0.000000 9.612361 3.412620 1.032883 2.087448 2.853341 2.870001 4.683694 2.092945 5.795586 2.624893 7.150694 8.326149 2.963542 2.753331 3.849626 3.860230 2.781362 4.740649 5.206759 2.377707 2.974838 0.000000 4.160624 2.852430 5.335824 5.302448 4.276949 2.882560 2.192542 4.238686 1.108499 6.710811 2.177701 2.772538 5.373797 4.637424 4.675581 2.184528 3.291312 2.525843 3.091346 4.724305 4.326665 5.725511 0.000000 4.181294 2.703686 5.379612 4.959358 3.997238 3.415308 2.162769 4.489513 1.107296 6.333907 2.189539 2.826203 4.724197 4.694953 4.045770 3.009286 4.168761 3.092507 2.529113 5.261609 4.252908 5.998453 1.779478 0.000000 10.908417 4.674910 2.696673 2.176813 3.513019 4.947675 5.942998 4.109834 7.169067 1.103589 8.438412 9.694706 2.511881 3.775168 3.817564 5.948722 5.215156 6.301082 5.961236 4.755243 4.347265 2.891341 7.475444 7.075381 0.000000 9.967286 4.195863 3.444276 2.192835 2.809744 4.960139 5.155443 4.641971 6.488972 1.104955 7.544372 8.896803 2.525069 3.086831 2.621809 5.969682 5.222724 5.533681 4.875106 5.524057 4.879060 3.671547 7.027699 6.431814 1.793336 0.000000 10.250508 4.193152 2.774228 2.194462 2.833401 4.497716 5.212569 4.125285 6.632776 1.108298 7.750760 9.137264 3.103433 2.565975 3.217145 5.596590 4.423737 5.286624 5.225869 4.758945 4.724389 2.489807 6.947753 6.806080 1.790571 1.788127 0.000000 2.722119 4.152798 7.082916 6.396206 5.026430 5.114775 2.814283 6.457137 2.189691 7.475754 1.107602 2.164033 6.378661 5.376696 4.726454 4.909888 5.450693 3.201293 2.525830 7.247803 6.479171 7.487275 3.098148 2.532585 8.419180 7.332100 7.747945 0.000000 2.769584 4.203915 7.000473 6.609407 5.187354 4.738660 2.781435 6.251354 2.185505 7.731309 1.111905 2.176023 6.827796 5.250731 5.209188 4.435876 4.764743 2.582194 3.025208 6.838522 6.504984 7.213768 2.547803 3.104724 8.696295 7.791408 7.798973 1.781876 0.000000 2.044921 5.244878 7.983792 7.587628 6.500901 5.798210 4.269966 6.982907 2.836017 8.916622 2.186643 1.103279 7.348453 7.046238 6.415474 5.146056 6.350416 4.815700 4.432426 7.600639 6.737075 8.539901 3.142083 2.649305 9.699615 8.924153 9.334117 2.509687 3.097755 0.000000 2.137277 5.257799 7.875843 7.742236 6.607333 5.429641 4.231609 6.749716 2.802719 9.112097 2.187676 1.112569 7.713182 6.936024 6.768218 4.646188 5.738004 4.417163 4.730706 7.163436 6.715030 8.268900 2.549650 3.166045 9.917276 9.291369 9.359133 3.092466 2.543437 1.794627 0.000000 0.990787 6.531149 9.370096 8.978691 7.601057 7.019098 5.161257 8.480467 4.129371 10.144587 2.686518 2.021009 9.049560 7.754135 7.513149 6.487715 7.134194 5.106727 5.260787 9.008143 8.572605 9.656399 4.332579 4.655304 11.088161 10.132696 10.282635 2.989124 2.527679 2.876807 2.430095 0.000000 C9H20N2O 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 0 152.10909999999996 AuxInfo=1/0/N:10,9,11,8,7,6,12,5,4,3,2,1/rA:32ONNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s2;s2;s3s6;s7;s4;s9;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5998210 0.2845062 0.2645776 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= 6328 NPrTT= 31188 LenC2= 5757 LenP2D= 19206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.51D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -538.660001478863 -538.734914188579 -0.074912709716 -538.915031241851 -0.180117053272 -538.920053385018 -0.005022143167 -538.924431588393 -0.004378203376 -538.924464012719 -0.000032424325 -538.924472715630 -0.000008702911 -538.924462584678 0.000010130952 -538.924462631575 -0.000000046897 -538.924462712850 -0.000000081275 -538.924462724799 -0.000000011948 -538.924462726687 -0.000000001889 -538.924462726719 -0.000000000032 -538.924462726724 -0.000000000005 -538.924462727 14 5.361534916172e+02 -2.721485528612e+03 9.129806472502e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049498. 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= 12880 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= 5.43D-15 1.01D-09 XBig12= 1.04D+02 1.76D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 8.07D+00 4.97D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.44D-02 1.34D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.02D-06 1.47D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.47D-10 1.82D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 7.11D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.589 1.749 108.380 0.830 -0.502 95.640 181.050 -1.920 173.559 -1.469 1.408 168.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.700S 2017-12-20T11:16:27.000+01:00 -18.75376 -13.98659 -13.97426 -9.93949 -9.92108 -9.91829 -9.91378 -9.91361 -9.91272 -9.89713 -9.89518 -9.88240 -0.91900 -0.85031 -0.80529 -0.71754 -0.69968 -0.65251 -0.62967 -0.59190 -0.56359 -0.54211 -0.51926 -0.50774 -0.44808 -0.43751 -0.42362 -0.41088 -0.40235 -0.40009 -0.39685 -0.38097 -0.36455 -0.35380 -0.34155 -0.33577 -0.33033 -0.31880 -0.30929 -0.30525 -0.29845 -0.29335 -0.28873 -0.28068 -0.26616 -0.21337 -0.17140 -0.15696 0.04208 0.07014 0.07908 0.08240 0.09474 0.10180 0.10770 0.11559 0.11744 0.12157 0.13479 0.13621 0.14008 0.15077 0.15554 0.16714 0.17040 0.17644 0.17990 0.18489 0.18671 0.19373 0.19775 0.20227 0.21172 0.22172 0.22366 0.22593 0.23229 0.23936 0.24679 0.25909 0.27550 0.28133 0.28574 0.29698 0.30771 0.31319 0.33339 0.33499 0.34545 0.34955 0.36398 0.37596 0.37741 0.38550 0.40113 0.41037 0.41404 0.43854 0.44361 0.45938 0.48355 0.49776 0.50183 0.52774 0.53942 0.56647 0.60944 0.64476 0.67591 0.67718 0.73453 0.76851 0.80120 0.83804 0.84592 0.85172 0.85776 0.89354 0.91827 0.92301 0.94722 0.96453 0.97437 0.98589 0.99192 1.00324 1.02264 1.02874 1.06150 1.06895 1.09489 1.10161 1.11839 1.12339 1.13640 1.15432 1.16710 1.17208 1.20341 1.21186 1.26195 1.26826 1.28672 1.42437 1.48154 1.52335 1.58927 1.64551 22.46639 22.51939 22.56853 22.57660 22.61643 22.64101 22.64656 22.67202 22.68010 31.51259 31.55734 41.48796 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 N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.437407 -0.073240 -0.257781 -0.104838 -0.357258 -0.327535 -0.331394 -0.472200 -0.386470 -0.727311 -0.389407 -0.326309 0.224650 0.158598 0.207650 0.203897 0.165274 0.170334 0.203999 0.212557 0.219694 0.237461 0.195299 0.214228 0.242909 0.210369 0.197891 0.216273 0.181836 0.218092 0.181296 0.328841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.108566 -0.073240 -0.020320 0.119812 0.008990 0.041636 0.042940 -0.039949 0.023058 -0.076142 0.008702 0.073080 0.00000 -3.17717361e-01 1.94168904e-02 1.07775406e+00 1.41589429e+02 1.74930291e+00 1.08379508e+02 8.29640053e-01 -5.01672714e-01 9.56397112e+01 -12.4614 -9.6210 -0.0005 0.0007 0.0009 12.3732 26.2123 38.9450 59.9730 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 24.8039 37.5055 59.8959 92.8023 122.3874 142.7820 165.2370 211.4139 220.7461 222.6539 281.9686 302.3409 319.7956 349.9020 399.8441 438.2496 444.4020 458.6732 516.9417 587.5739 685.7284 745.8578 768.2575 798.2402 844.9906 887.0475 900.4136 915.7594 942.2497 959.2941 972.9032 1024.5736 1034.9497 1041.7762 1066.3630 1077.8845 1090.3267 1107.7254 1118.4045 1139.4849 1149.8745 1161.2690 1186.0031 1201.7226 1245.5914 1250.7213 1271.5868 1272.5326 1281.5159 1284.1650 1304.3803 1316.4725 1335.0723 1338.8887 1346.9369 1357.8820 1360.4282 1380.5905 1385.3049 1391.2846 1440.1495 1444.1393 1450.3438 1459.7647 1464.7060 1466.0067 1472.2437 1477.7941 1479.1728 1488.0981 2799.9812 2809.7009 2830.6772 2944.8928 2955.1103 2972.8816 2975.4776 2989.9537 2993.8104 3002.3108 3015.5966 3019.8942 3036.7635 3047.8501 3060.0086 3066.3218 3074.5418 3093.2311 3394.5480 3558.0361 1.7670 4.1977 4.2397 2.6680 2.1537 2.5649 2.7989 1.7633 2.5705 1.6360 1.8634 1.8954 1.4382 2.2452 3.0736 3.5933 3.3227 2.1611 2.7658 2.0669 1.9886 1.0857 2.7083 1.1659 2.0868 1.7528 1.5767 1.3442 2.4189 2.8141 2.1785 1.7195 3.4684 3.3171 2.1149 2.6857 1.8821 2.2762 1.8319 2.2524 2.7017 1.7796 1.3779 1.7691 1.3892 1.3817 1.3467 1.3212 1.1059 1.2265 1.2748 1.3336 1.3229 1.3650 1.3808 1.2473 1.3561 1.2920 1.2901 1.3636 1.1282 1.0959 1.1014 1.0945 1.0745 1.0822 1.0625 1.0850 1.0638 1.0965 1.0704 1.0704 1.0695 1.0697 1.0633 1.0398 1.0624 1.0811 1.0611 1.0851 1.0885 1.0940 1.0871 1.1002 1.1043 1.0966 1.0976 1.0995 1.0737 1.0661 0.0006 0.0035 0.0090 0.0135 0.0190 0.0308 0.0450 0.0464 0.0738 0.0478 0.0873 0.1021 0.0867 0.1620 0.2895 0.4066 0.3866 0.2679 0.4355 0.4204 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