Gaussian 09 GINC-KIMIK2032 CBGUSER 000149785 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.15919999999994 0 1 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11283.inp" -scrdir="/scratch/" chk=000149785.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149785 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 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 1 1 2 2 3 3 3 4 4 4 5 5 7 8 8 8 9 10 10 10 12 12 13 13 14 14 15 16 16 16 6 7 18 6 11 11 28 29 5 6 9 7 12 13 9 10 11 17 16 19 20 14 21 15 22 15 23 24 25 26 27 1.3682 1.3767 1.0106 1.3466 1.3529 1.421 1.0133 1.012 1.4278 1.3902 1.4057 1.3978 1.4104 1.3996 1.3935 1.4924 1.3878 1.0857 1.5262 1.0962 1.0983 1.3995 1.0863 1.3976 1.0849 1.3929 1.0868 1.087 1.0953 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 11 11 28 5 5 6 4 4 7 1 1 2 1 1 5 9 9 10 4 4 8 8 8 8 16 16 19 2 2 3 5 5 14 7 7 15 12 12 15 13 13 14 10 10 10 25 25 26 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 18 18 11 28 29 29 6 9 9 7 12 12 2 4 4 5 13 13 10 11 11 8 17 17 16 19 20 19 20 20 3 8 8 14 21 21 15 22 22 15 23 23 14 24 24 25 26 27 26 27 27 110.2409 124.8739 124.8852 112.9884 115.7507 118.7029 116.7497 107.1279 135.6437 117.2285 107.2538 134.1526 118.5936 124.7579 108.0354 127.2067 107.342 130.0037 122.6543 119.0093 118.689 122.3016 117.9699 120.6204 121.4095 112.3242 111.6554 109.3309 110.2246 108.5401 104.4188 116.8884 125.9174 117.1941 119.3395 120.7725 119.888 117.6501 121.4218 120.9282 120.7537 119.5272 119.7192 121.0089 119.4129 119.5782 111.1553 110.1188 111.5989 107.9847 107.796 108.0517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 6 6 18 18 11 11 6 6 28 28 29 29 6 6 9 9 5 5 9 9 5 5 6 6 4 4 12 12 4 4 7 7 1 1 5 5 10 10 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 5 5 21 21 7 7 22 22 12 12 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 6 6 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 2 4 2 4 5 13 5 13 1 4 3 8 2 8 2 8 7 12 7 12 1 2 1 2 8 17 8 17 1 13 1 13 14 21 14 21 15 22 15 22 4 17 4 17 16 19 20 16 19 20 2 3 2 3 25 26 27 25 26 27 25 26 27 15 23 15 23 14 24 14 24 13 24 13 24 179.9951 -0.0006 -0.0062 179.998 -0.0089 179.9914 179.9924 -0.0073 -179.9932 0.0018 -179.9848 -0.0176 1.2315 -178.7387 -145.2639 34.7659 -0.015 179.9965 179.9885 0.0001 0.0097 -179.986 -179.9931 0.0113 179.9868 0.127 -0.0094 -179.8692 0.0146 -179.9856 -179.9949 0.0049 179.9911 -0.0125 0.0036 -179.9999 179.988 0.0021 -0.0117 -179.9976 -179.9909 -0.1323 -0.0042 179.8544 90.0003 -145.5886 -30.5513 -89.986 34.4252 149.4625 0.0193 179.9864 -179.9945 -0.0273 -59.7464 -179.3732 60.6294 175.0548 55.428 -64.5694 61.2607 -58.3661 -178.3636 -0.0051 179.999 179.9984 0.0025 0.0101 -179.9954 179.9961 -0.0094 -0.002 -179.9964 179.9939 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6850 LenP2D= 23160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00403 0.00566 0.01381 0.01690 0.01898 0.01963 0.02002 0.02023 0.02034 0.02047 0.02090 0.02091 0.02107 0.02132 0.02137 0.02145 0.02157 0.02192 0.02289 0.02327 0.03722 0.04404 0.05477 0.05534 0.05648 0.09594 0.13119 0.15508 0.15895 0.15998 0.16000 0.16000 0.16000 0.16002 0.16016 0.16040 0.16102 0.16377 0.21441 0.22002 0.22565 0.22837 0.23973 0.24041 0.24555 0.25015 0.25058 0.25280 0.27448 0.30184 0.33446 0.33943 0.34134 0.34232 0.34260 0.34484 0.35167 0.35216 0.35263 0.35314 0.35449 0.38412 0.38981 0.40557 0.41344 0.42237 0.43601 0.44587 0.45383 0.45564 0.45819 0.45879 0.46121 0.46234 0.46746 0.48422 0.49566 0.50393 0.53502 0.56759 RFO step: Lambda=-7.01564302D-08. 1 2 3 0.00119008 0.00000114 0.00000000 0.00001213 0.00001210 0.00001210 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 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 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 2.64378 2.66107 1.92308 2.55350 2.58923 2.62581 1.92185 1.91623 2.74989 2.71337 2.67347 2.72642 2.67401 2.66220 2.66434 2.87432 2.73354 2.07241 2.93811 2.09895 2.09055 2.66859 2.07103 2.67150 2.07033 2.68806 2.07020 2.07077 2.08697 2.08957 2.08884 1.90679 2.16584 2.21055 2.01648 2.05371 2.13177 2.09654 1.86740 2.38543 2.03035 1.86192 2.34315 2.07812 2.17926 1.89780 2.20612 1.89087 2.26174 2.13057 2.11524 2.05793 2.10970 2.09459 2.10947 2.07913 1.97857 1.93140 1.90134 1.91093 1.89504 1.84110 2.00759 2.16087 2.11471 2.07957 2.10501 2.09861 2.05382 2.12128 2.10808 2.10984 2.09019 2.08316 2.11446 2.08345 2.08528 1.92531 1.93775 1.95040 1.88786 1.87177 1.88831 -3.13656 0.00063 0.00236 3.13955 0.00024 -3.14098 -3.13859 0.00337 -3.14144 0.00534 -3.13879 -0.00155 0.02438 -3.11297 3.11414 -0.02322 0.00135 -3.14124 3.13877 -0.00382 -0.00123 3.13586 -3.13963 -0.00253 -3.14138 0.00161 -0.00425 3.13875 -0.00100 3.14026 3.14142 -0.00051 -3.14034 0.00130 0.00015 -3.14139 -3.14152 0.00000 0.00049 -3.14118 -3.10753 0.03268 0.00752 -3.13546 1.76951 -2.35897 -0.34246 -1.34476 0.80995 2.82646 -0.00471 3.13227 3.11043 -0.03578 -1.07981 3.11079 1.00079 3.03748 0.94490 -1.16510 1.03570 -1.05688 3.11631 0.00020 -3.14141 -3.14144 0.00013 -0.00012 3.14125 3.14155 -0.00027 -0.00023 -3.14159 3.14139 0.00003 0.00001 0.00002 0.00000 -0.00008 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 0.00000 0.00000 -0.00003 0.00005 0.00007 0.00008 0.00012 0.00002 -0.00007 0.00003 -0.00004 -0.00001 0.00000 0.00004 0.00005 0.00003 0.00006 0.00004 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00007 -0.00009 -0.00009 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00027 0.00000 0.00003 -0.00010 0.00028 0.00009 -0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00005 -0.00003 0.00009 0.00014 -0.00034 0.00004 0.00004 0.00004 -0.00029 -0.00011 -0.00008 0.00010 0.00006 -0.00003 -0.00015 -0.00025 0.00009 -0.00011 -0.00015 -0.00029 -0.00087 -0.00073 -0.00058 -0.00044 -0.00008 0.00007 -0.00021 -0.00007 0.00012 0.00030 0.00022 0.00040 -0.00014 -0.00012 -0.00028 -0.00027 0.00001 0.00009 -0.00011 -0.00002 -0.00008 -0.00014 0.00007 0.00002 0.00006 0.00010 -0.00004 -0.00001 0.00030 0.00029 -0.00007 -0.00009 -0.00187 -0.00221 -0.00208 -0.00149 -0.00182 -0.00170 0.00039 0.00024 0.00002 -0.00013 0.00046 0.00025 0.00034 0.00073 0.00052 0.00061 0.00053 0.00032 0.00041 -0.00006 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00002 0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 -0.00012 0.00004 -0.00010 -0.00001 -0.00003 -0.00007 0.00006 -0.00003 0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00007 0.00002 -0.00008 -0.00007 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00005 0.00004 -0.00017 0.00015 -0.00006 -0.00002 0.00007 -0.00005 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00006 0.00000 -0.00006 0.00005 0.00007 -0.00012 -0.00016 0.00005 0.00012 -0.00001 -0.00003 0.00004 -0.00003 -0.00007 0.00010 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00015 -0.00008 -0.00003 0.00007 0.00011 0.00009 0.00020 0.00017 0.00031 0.00028 0.00002 -0.00003 -0.00010 -0.00015 -0.00006 -0.00003 0.00000 0.00007 0.00073 0.00066 -0.00102 -0.00109 0.00029 -0.00003 0.00016 -0.00015 -0.00028 -0.00031 -0.00019 -0.00022 0.00056 0.00006 0.00043 -0.00008 -0.00019 -0.00015 0.00007 0.00011 0.00017 0.00023 -0.00018 -0.00012 0.00008 -0.00002 0.00003 -0.00007 -0.00027 0.00022 -0.00039 0.00010 -0.00063 -0.00072 -0.00057 -0.00050 -0.00059 -0.00044 0.00014 0.00022 0.00002 0.00009 -0.00012 -0.00006 -0.00010 -0.00006 0.00000 -0.00004 -0.00009 -0.00003 -0.00007 0.00011 0.00007 0.00005 0.00001 -0.00010 -0.00008 -0.00001 0.00001 0.00003 0.00002 0.00008 0.00006 0.00001 0.00009 0.00001 -0.00012 0.00001 -0.00005 0.00007 0.00006 0.00005 0.00008 -0.00010 0.00004 -0.00005 -0.00005 -0.00006 0.00005 0.00012 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00005 -0.00016 0.00015 -0.00006 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00008 -0.00001 -0.00007 0.00006 0.00007 -0.00013 -0.00043 0.00005 0.00016 -0.00011 0.00025 0.00013 -0.00005 -0.00007 0.00012 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00007 -0.00001 0.00005 -0.00004 -0.00006 0.00006 -0.00037 0.00012 0.00014 0.00013 -0.00009 0.00005 0.00024 0.00038 0.00008 -0.00006 -0.00026 -0.00039 0.00003 -0.00014 -0.00015 -0.00022 -0.00013 -0.00007 -0.00160 -0.00153 0.00021 0.00004 -0.00005 -0.00022 -0.00016 -0.00002 0.00003 0.00018 0.00042 -0.00007 0.00015 -0.00034 -0.00018 -0.00006 -0.00004 0.00009 0.00009 0.00009 -0.00010 -0.00010 0.00014 0.00008 -0.00001 -0.00008 0.00003 0.00051 -0.00047 0.00001 -0.00250 -0.00293 -0.00265 -0.00199 -0.00241 -0.00214 0.00053 0.00045 0.00003 -0.00004 0.00034 0.00020 0.00025 0.00067 0.00052 0.00057 0.00044 0.00029 0.00034 0.00005 0.00002 0.00005 0.00002 -0.00005 -0.00002 0.00002 0.00004 0.00003 0.00001 0.00005 0.00003 2.64379 2.66116 1.92308 2.55338 2.58924 2.62576 1.92192 1.91628 2.74994 2.71344 2.67337 2.72646 2.67396 2.66214 2.66428 2.87438 2.73365 2.07246 2.93809 2.09892 2.09056 2.66859 2.07104 2.67151 2.07034 2.68807 2.07020 2.07077 2.08699 2.08957 2.08887 1.90678 2.16581 2.21059 2.01653 2.05356 2.13192 2.09648 1.86738 2.38548 2.03032 1.86193 2.34317 2.07809 2.17924 1.89781 2.20612 1.89087 2.26171 2.13060 2.11532 2.05792 2.10963 2.09465 2.10954 2.07900 1.97815 1.93144 1.90149 1.91082 1.89529 1.84123 2.00754 2.16080 2.11483 2.07959 2.10499 2.09861 2.05381 2.12130 2.10807 2.10983 2.09026 2.08309 2.11444 2.08350 2.08524 1.92525 1.93780 1.95003 1.88797 1.87192 1.88844 -3.13665 0.00068 0.00260 3.13993 0.00032 -3.14104 -3.13885 0.00298 -3.14142 0.00519 -3.13894 -0.00178 0.02425 -3.11304 3.11254 -0.02475 0.00156 -3.14121 3.13873 -0.00404 -0.00140 3.13585 -3.13960 -0.00235 -3.14096 0.00155 -0.00410 3.13841 -0.00117 3.14021 3.14138 -0.00042 -3.14026 0.00139 0.00005 -3.14150 -3.14138 0.00008 0.00048 -3.14126 -3.10750 0.03319 0.00705 -3.13545 1.76700 -2.36190 -0.34512 -1.34675 0.80754 2.82432 -0.00418 3.13272 3.11046 -0.03582 -1.07947 3.11099 1.00104 3.03815 0.94543 -1.16452 1.03614 -1.05659 3.11665 0.00025 -3.14139 -3.14139 0.00016 -0.00017 3.14122 3.14156 -0.00023 -0.00019 -3.14158 3.14144 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.005314 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 3 4 4 4 5 5 7 8 8 8 9 10 10 10 12 12 13 13 14 14 15 16 16 16 6 7 18 6 11 11 28 29 5 6 9 7 12 13 9 10 11 17 16 19 20 14 21 15 22 15 23 24 25 26 27 1.399 1.4082 1.0176 1.3513 1.3702 1.3895 1.017 1.014 1.4552 1.4359 1.4147 1.4428 1.415 1.4088 1.4099 1.521 1.4465 1.0967 1.5548 1.1107 1.1063 1.4122 1.0959 1.4137 1.0956 1.4225 1.0955 1.0958 1.1044 1.1058 1.1054 -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 = 0.0001|-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 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 6 6 7 6 11 11 28 5 5 6 4 4 7 1 1 2 1 1 5 9 9 10 4 4 8 8 8 8 16 16 19 2 2 3 5 5 14 7 7 15 12 12 15 13 13 14 10 10 10 25 25 26 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 18 18 11 28 29 29 6 9 9 7 12 12 2 4 4 5 13 13 10 11 11 8 17 17 16 19 20 19 20 20 3 8 8 14 21 21 15 22 22 15 23 23 14 24 24 25 26 27 26 27 27 109.2512 124.0935 126.6552 115.5358 117.6692 122.1413 120.1228 106.9939 136.6752 116.3305 106.68 134.2525 119.0675 124.8626 108.7357 126.4011 108.3391 129.5882 122.0727 121.1944 117.9109 120.8769 120.0111 120.8635 119.1254 113.364 110.6609 108.9387 109.4883 108.5778 105.4872 115.0263 123.809 121.1642 119.1504 120.6082 120.2415 117.6752 121.5406 120.7842 120.8849 119.759 119.3562 121.1494 119.3727 119.4778 110.312 111.0247 111.7498 108.1662 107.2446 108.1923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 18 18 6 6 18 18 11 11 6 6 28 28 29 29 6 6 9 9 5 5 9 9 5 5 6 6 4 4 12 12 4 4 7 7 1 1 5 5 10 10 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 5 5 21 21 7 7 22 22 12 12 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 6 6 11 11 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 2 4 2 4 5 13 5 13 1 4 3 8 2 8 2 8 7 12 7 12 1 2 1 2 8 17 8 17 1 13 1 13 14 21 14 21 15 22 15 22 4 17 4 17 16 19 20 16 19 20 2 3 2 3 25 26 27 25 26 27 25 26 27 15 23 15 23 14 24 14 24 13 24 13 -179.7115 0.0359 0.1355 179.8829 0.0139 -179.9649 -179.8281 0.193 -179.9915 0.3057 -179.8392 -0.089 1.3971 -178.3603 178.427 -1.3305 0.0776 -179.9799 179.8385 -0.219 -0.0707 179.6718 -179.8877 -0.1451 -179.9881 0.0924 -0.2432 179.8373 -0.0571 179.9237 179.9901 -0.0292 -179.9283 0.0745 0.0086 -179.9885 -179.9959 -0.0001 0.0278 -179.9764 -178.0485 1.8724 0.4307 -179.6485 101.3852 -135.1591 -19.6217 -77.0489 46.4068 161.9442 -0.2698 179.4657 178.2144 -2.0501 -61.8687 178.2353 57.3412 174.035 54.139 -66.7552 59.3413 -60.5547 178.5512 0.0117 -179.9896 -179.9911 0.0075 -0.0068 179.9801 179.9974 -0.0157 -0.013 -179.9998 179.9884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405375 0.000000 4.761173 2.364024 0.000000 2.232153 2.451519 4.139996 0.000000 2.235228 3.581783 5.522141 1.427789 0.000000 1.368193 1.346552 3.555686 1.390234 2.267266 0.000000 1.376718 3.545954 5.806707 2.275118 1.397753 2.251809 0.000000 4.051592 2.441117 2.397460 2.399015 3.802021 2.695369 4.584920 0.000000 3.541763 2.853182 3.674961 1.405723 2.623886 2.386867 3.671437 1.393479 0.000000 5.543349 3.798678 2.834716 3.767588 5.098577 4.187580 6.016252 1.492406 2.487189 0.000000 3.558555 1.352895 1.421039 2.719095 4.104970 2.250883 4.472141 1.387783 2.392579 2.523242 0.000000 3.561043 4.953536 6.745382 2.614018 1.410365 3.664464 2.414495 4.764526 3.415434 5.856810 5.326728 0.000000 2.516244 4.866574 7.172456 3.619285 2.454313 3.620914 1.399588 5.971272 4.984525 7.383852 5.859831 2.828554 0.000000 4.123595 5.961752 7.944931 3.819615 2.425275 4.619722 2.765058 6.096728 4.779602 7.241719 6.525805 1.399492 2.428840 0.000000 3.722791 5.923972 8.124704 4.201997 2.803009 4.600379 2.393223 6.597090 5.414195 7.897302 6.744738 2.427444 1.397571 1.392934 0.000000 6.283514 4.573223 3.481210 4.546091 5.802701 4.971869 6.729279 2.507375 3.321039 1.526201 3.359381 6.480843 8.064946 7.846483 8.537031 0.000000 4.401875 3.938898 4.561800 2.170162 2.980294 3.382927 4.251908 2.167374 1.085721 2.709624 3.389727 3.319872 5.434432 4.717848 5.599548 3.399675 0.000000 1.010588 2.727820 5.049547 3.205368 3.209781 2.115276 2.123228 4.776475 4.451069 6.259895 4.038153 4.476913 2.864749 4.863784 4.219997 6.981383 5.364579 0.000000 6.053810 4.051686 2.535926 4.504819 5.880603 4.694013 6.679182 2.153191 3.345198 1.096162 2.721054 6.728724 8.064700 8.095291 8.673521 2.165077 3.674558 6.664994 0.000000 5.976222 4.526440 3.823741 3.983700 5.165063 4.678020 6.244081 2.125714 2.606449 1.098286 3.360281 5.699349 7.552750 7.094016 7.898809 2.145107 2.424186 6.781803 1.734176 0.000000 4.411689 5.411987 6.907696 2.962120 2.176462 4.233816 3.407679 4.706312 3.313091 5.566815 5.525452 1.086326 3.914769 2.157275 3.407897 6.133140 2.875072 5.379769 6.493975 5.242228 0.000000 2.853089 5.253431 7.613481 4.443705 3.437429 4.151234 2.172327 6.698331 5.843307 8.155874 6.392736 3.913440 1.084886 3.414255 2.165348 8.838704 6.393506 2.812637 8.767052 8.408748 4.999647 0.000000 5.208856 6.984621 8.883706 4.743892 3.409975 5.651926 3.851861 6.910789 5.546061 7.942880 7.462946 2.153821 3.408587 1.086816 2.149984 8.499185 5.304815 5.946707 8.833072 7.684177 2.476440 4.306100 0.000000 4.644151 6.928537 9.168480 5.286667 3.890026 5.624906 3.382717 7.683055 6.498687 8.982989 7.801358 3.407489 2.151061 2.148668 1.087048 9.607425 6.653594 5.001009 9.758358 8.969050 4.297312 2.489066 2.468301 0.000000 6.166824 4.817127 4.215435 4.317161 5.407047 4.948942 6.423913 2.778563 3.141917 2.176150 3.782230 5.921471 7.685335 7.255989 8.027416 1.095321 3.013442 6.938382 3.080106 2.502204 5.502368 8.515390 7.835031 9.071691 0.000000 7.345065 5.579538 4.222508 5.550282 6.786792 6.019007 7.768592 3.449552 4.253551 2.162626 4.306584 7.375896 9.099556 8.754727 9.518080 1.094679 4.174642 8.045638 2.474010 2.467668 6.926846 9.896222 9.345166 10.586290 1.771576 0.000000 6.223894 4.347084 3.059446 4.796386 6.091441 4.946298 6.837225 2.791754 3.779016 2.181227 3.202057 6.922753 8.179655 8.241105 8.787904 1.094724 4.100374 6.801298 2.553875 3.070878 6.717121 8.855987 8.972193 9.849908 1.769489 1.771845 0.000000 4.841099 2.490652 1.013344 4.679417 5.977689 3.821998 6.035661 3.291973 4.459540 3.847665 2.073030 7.286424 7.339463 8.393743 8.414073 4.426770 5.420928 4.923868 3.495132 4.825141 7.570248 7.642392 9.384156 9.417582 5.137086 5.153190 3.875298 0.000000 5.566992 3.217016 1.011995 4.703204 6.114562 4.310000 6.532682 2.639999 4.003558 2.577820 2.103525 7.250306 7.913958 8.509184 8.793270 2.878445 4.741802 5.912337 2.198436 3.635092 7.295125 8.410200 9.399149 9.852778 3.745017 3.482145 2.326378 1.724570 0.000000 1.3588286 0.3149616 0.2619683 -9.93193 -9.90638 -9.89865 -9.89791 -9.89658 -9.89565 -9.89536 -9.89419 -9.89372 -9.88891 -9.88654 -0.92503 -0.87443 -0.80589 -0.77038 -0.75035 -0.72000 -0.67707 -0.66756 -0.65064 -0.60128 -0.58029 -0.55146 -0.54170 -0.52235 -0.50261 -0.47645 -0.46684 -0.44337 -0.42552 -0.41154 -0.40238 -0.39924 -0.38749 -0.38229 -0.38064 -0.36876 -0.35126 -0.34913 -0.32958 -0.31690 -0.31092 -0.30374 -0.29522 -0.29214 -0.27192 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1.15903 0.83112 0.82443 0.71820 0.98211 1.00741 1.17422 0.09375 0.16567 0.45211 1.15961 0.83045 0.87293 0.74471 0.92054 1.13281 0.91902 -0.15296 0.26774 0.30005 1.15913 0.83124 0.82158 0.76890 0.96204 0.98051 1.18845 0.19482 0.19205 0.54516 1.17414 0.81383 0.74741 0.37329 0.93144 0.91260 0.84922 -0.16175 -0.09677 0.22630 1.17421 0.81377 0.75017 0.42513 0.91792 0.92760 0.82410 -0.09882 -0.12882 0.21704 1.17423 0.81392 0.76757 0.26056 0.86051 0.92649 0.83308 -0.00120 0.27894 0.20024 1.17426 0.81386 0.76204 0.27881 0.92295 0.87827 0.82785 -0.09249 0.00200 0.19833 1.17422 0.81398 0.75099 0.32283 0.92444 0.90498 0.82440 -0.15029 -0.18264 0.21478 1.17434 0.81388 0.74922 0.57743 0.92971 0.94696 0.75315 0.08719 0.24810 0.23190 1.17418 0.81420 0.71972 0.68029 0.90228 0.91723 0.88778 0.16563 0.21220 0.11894 1.17436 0.81396 0.76807 0.32728 0.83762 0.92400 0.80491 -0.04406 0.25041 0.19815 1.17434 0.81403 0.74996 0.53940 0.92514 0.93494 0.76816 0.09120 0.16781 0.24456 1.17428 0.81414 0.74462 0.52152 0.90999 0.93957 0.80381 0.05095 0.15946 0.25825 1.17435 0.81413 0.75122 0.51095 0.92180 0.93031 0.78263 0.04169 0.08277 0.25174 1.17437 0.81414 0.75481 0.51470 0.94157 0.91557 0.76928 0.12944 -0.03849 0.24390 1.17423 0.81434 0.72839 0.66616 0.92283 0.91702 0.87987 0.22240 0.22313 0.13630 0.52092 0.22343 0.49386 0.19424 0.51741 0.25104 0.51831 0.25559 0.52119 0.24588 0.52011 0.24273 0.52024 0.25282 0.52018 0.25227 0.51431 0.25246 0.51572 0.26002 0.51728 0.27412 0.49615 0.19621 0.50119 0.19477 -1.5078 0.1154 -0.7788 1.7010 -76.9587 -83.1032 -99.6182 -3.8454 2.2438 2.8802 9.6013 3.4569 -13.0582 -3.8454 2.2438 2.8802 -9.5430 -19.8576 3.8734 18.7878 -19.8389 -15.0742 2.4091 -4.4918 0.7244 -2.4858 -3895.0455 -930.4612 -185.1669 98.0346 27.8390 32.6041 19.0101 -13.3907 1.7964 -794.3920 -831.2328 -215.4517 38.8562 -6.7819 1.3048 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 0 198.15919999999994 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438108 0.000000 4.763567 2.327855 0.000000 2.304217 2.488037 4.183998 0.000000 2.311495 3.638456 5.583263 1.455179 0.000000 1.399028 1.351256 3.549091 1.435851 2.323912 0.000000 1.408178 3.590492 5.837982 2.324717 1.442760 2.288964 0.000000 4.145264 2.485040 2.470523 2.446353 3.876661 2.757594 4.674601 0.000000 3.610638 2.870911 3.729933 1.414740 2.667273 2.421811 3.733178 1.409906 0.000000 5.665838 3.861140 2.948810 3.849749 5.210200 4.277272 6.141883 1.521025 2.553980 0.000000 3.633323 1.370162 1.389518 2.795151 4.204502 2.302054 4.562168 1.446525 2.447368 2.581514 0.000000 3.639311 5.015354 6.824458 2.644548 1.415025 3.726785 2.463245 4.843184 3.472071 5.977744 5.434965 0.000000 2.548732 4.922103 7.208804 3.674294 2.494939 3.667225 1.408775 6.069310 5.055144 7.518853 5.958473 2.878608 0.000000 4.193959 6.028369 8.020440 3.860367 2.437862 4.683119 2.803976 6.186388 4.846105 7.373843 6.639214 1.412155 2.470289 0.000000 3.773633 5.988710 8.183514 4.254808 2.831629 4.658115 2.415201 6.698095 5.489946 8.039366 6.856130 2.465727 1.413696 1.422462 0.000000 6.419332 4.567898 3.411811 4.722731 6.039141 5.069485 6.929753 2.570315 3.520789 1.554778 3.328419 6.780510 8.286605 8.152123 8.811853 0.000000 4.492536 3.967473 4.628621 2.189979 3.036472 3.434987 4.336628 2.166949 1.096671 2.753191 3.445201 3.394568 5.530120 4.805753 5.700748 3.661756 0.000000 1.017649 2.754732 5.021316 3.280117 3.298078 2.142196 2.174766 4.862814 4.516800 6.369867 4.094142 4.571464 2.925894 4.957186 4.296784 7.069890 5.453436 0.000000 6.163707 4.142638 2.755209 4.552267 5.945927 4.776185 6.772283 2.177014 3.361338 1.110716 2.809370 6.785066 8.162887 8.163726 8.763670 2.191637 3.645347 6.773676 0.000000 6.115971 4.623107 3.995151 4.047846 5.250742 4.783697 6.366815 2.151649 2.643077 1.106272 3.461737 5.778755 7.682297 7.189505 8.020721 2.176496 2.398711 6.920777 1.764579 0.000000 4.498409 5.476000 7.003832 2.990137 2.186914 4.301316 3.465414 4.779434 3.370399 5.684758 5.636103 1.095942 3.974494 2.180412 3.457962 6.469345 2.949098 5.479509 6.536036 5.303187 0.000000 2.883236 5.318587 7.645783 4.512578 3.492974 4.204418 2.190809 6.807482 5.923479 8.298930 6.495739 3.974165 1.095570 3.464783 2.187277 9.040678 6.498071 2.873085 8.882832 8.554811 5.070029 0.000000 5.288569 7.062178 8.977999 4.794521 3.432080 5.726930 3.899312 7.011057 5.626086 8.088002 7.589601 2.174864 3.453437 1.095501 2.179771 8.844364 5.406905 6.047979 8.906170 7.784673 2.507879 4.357984 0.000000 4.699275 7.002174 9.232331 5.348584 3.927286 5.690613 3.411711 7.792933 6.583205 9.133833 7.920635 3.450887 2.172323 2.181342 1.095803 9.893095 6.763829 5.083236 9.856454 9.099626 4.352549 2.511932 2.498748 0.000000 6.328333 4.805025 4.117058 4.542039 5.709605 5.065679 6.673081 2.849042 3.402032 2.197517 3.749083 6.314556 7.962096 7.652612 8.376465 1.104379 3.384082 7.043527 3.107463 2.512269 5.950925 8.761619 8.282228 9.432359 0.000000 7.495918 5.593867 4.189389 5.736942 7.036141 6.131912 7.984604 3.524541 4.458535 2.207627 4.299071 7.693379 9.338574 9.081763 9.813351 1.105752 4.442060 8.148116 2.507454 2.531587 7.283717 10.114860 9.716303 10.893995 1.789916 0.000000 6.305101 4.273078 2.869594 4.949709 6.308146 4.993592 7.000749 2.837071 3.957322 2.216495 3.095759 7.211496 8.365935 8.534362 9.038722 1.105369 4.348874 6.823258 2.598809 3.110288 7.049265 9.015007 9.310696 10.111785 1.779122 1.791014 0.000000 4.823901 2.465214 1.016999 4.722304 6.030442 3.809049 6.050187 3.374321 4.514403 3.965599 2.068206 7.353865 7.355873 8.453776 8.453242 4.348376 5.487589 4.871824 3.719462 5.005799 7.655879 7.652685 9.461481 9.460059 5.020004 5.103976 3.672296 0.000000 5.682279 3.271529 1.014023 4.819478 6.262671 4.399814 6.671981 2.704371 4.096106 2.614024 2.111447 7.411933 8.064620 8.679265 8.960870 2.937892 4.830438 6.002659 2.180184 3.672286 7.459268 8.563199 9.585102 10.029405 3.837858 3.507488 2.412844 1.760005 0.000000 1.3464268 0.3019523 0.2528061 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= 181 181 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6814 LenP2D= 22958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.298564645356 -666.378860436281 -0.080295790926 -666.541990958768 -0.163130522487 -666.552680644670 -0.010689685902 -666.575908057456 -0.023227412787 -666.577243292327 -0.001335234871 -666.577311467839 -0.000068175512 -666.577329096828 -0.000017628989 -666.577330331415 -0.000001234586 -666.577308972081 0.000021359334 -666.577309376734 -0.000000404654 -666.577309298891 0.000000077843 -666.577309526857 -0.000000227966 -666.577309535120 -0.000000008263 -666.577309535476 -0.000000000356 -666.577309535496 -0.000000000020 -666.577309535524 -0.000000000028 -666.577309536 17 6.642857949782e+02 -3.594005404517e+03 1.241377984997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.93230663e-01 4.53996081e-02 -3.06408901e-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 7 7 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 0.009746031 -0.034824067 -0.004086985 0.000750070 -0.005997452 0.000030379 0.015784277 -0.001476683 0.000048447 -0.008329874 0.035009088 0.002763515 0.008056819 0.035168904 0.003500811 -0.012905898 -0.025621510 0.000341618 0.018549922 -0.011976680 -0.002252137 0.006210268 0.036109445 0.008684896 0.010829275 -0.001687228 -0.001550402 -0.004759360 0.005743288 0.007560855 -0.037224258 -0.037480295 -0.006504202 -0.005818063 0.003294516 0.000614854 0.000030853 -0.007020858 -0.000931565 -0.004300430 0.018403864 0.002237607 0.012925953 -0.012783363 -0.002074128 -0.005723068 0.003544184 -0.003078090 -0.001321106 0.006756963 0.001637839 -0.001843145 -0.006830392 -0.000556416 -0.004526244 -0.005343153 0.002405605 0.002462014 0.004976247 0.002054594 -0.003030095 0.005977647 0.000831928 0.003103433 -0.006558389 -0.000876840 0.003447204 0.004782687 0.000361557 0.005955408 -0.000920640 -0.000362841 0.004133320 0.002395636 -0.003189955 -0.006450799 0.004298421 -0.001146055 -0.001846086 -0.004883665 -0.005945220 0.000693578 -0.005949154 -0.001302355 -0.004599998 0.002892638 0.000782683 0.037480295 0.011478639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.593340473422 -666.593352938002 -0.000012464581 -666.593352913814 0.000000024188 -666.593352977605 -0.000000063792 -666.593352990932 -0.000000013326 -666.593352992302 -0.000000001370 -666.593352992357 -0.000000000055 -666.593352992383 -0.000000000026 -666.593352992 8 6.632283723280e+02 -3.561203140045e+03 1.225691869014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15909 0.83113 0.82097 0.74501 0.96530 0.99652 1.16929 0.12277 0.17480 0.45927 1.15960 0.83048 0.87000 0.74565 0.91316 1.12748 0.92773 -0.13446 0.28049 0.31059 1.15905 0.83134 0.81524 0.75247 0.96276 0.98714 1.20496 0.17516 0.21102 0.54769 1.17421 0.81391 0.74336 0.42143 0.91591 0.89321 0.84605 -0.16899 -0.09036 0.23094 1.17428 0.81383 0.74814 0.46486 0.90397 0.91054 0.81566 -0.10580 -0.12713 0.21832 1.17432 0.81400 0.76607 0.30228 0.85044 0.90569 0.81992 -0.00632 0.26695 0.20517 1.17434 0.81393 0.76014 0.32266 0.90640 0.85929 0.82066 -0.09727 -0.00815 0.20297 1.17430 0.81407 0.74708 0.36441 0.90911 0.87272 0.82740 -0.15214 -0.16080 0.22231 1.17438 0.81393 0.74815 0.59198 0.91963 0.93752 0.75624 0.08050 0.23074 0.24238 1.17426 0.81423 0.71857 0.69933 0.88426 0.90909 0.87804 0.14782 0.21474 0.12431 1.17442 0.81402 0.76877 0.33342 0.83539 0.90933 0.79361 -0.03999 0.22057 0.19728 1.17436 0.81406 0.74898 0.55088 0.91795 0.92756 0.77131 0.08674 0.16281 0.24829 1.17432 0.81416 0.74464 0.53377 0.90310 0.93087 0.80092 0.04685 0.15555 0.26139 1.17439 0.81417 0.75110 0.52472 0.91398 0.91690 0.77798 0.04547 0.08318 0.25505 1.17441 0.81418 0.75396 0.53082 0.93252 0.90102 0.76716 0.12739 -0.02873 0.24799 1.17427 0.81437 0.72567 0.68170 0.90843 0.91938 0.86974 0.21163 0.23010 0.14220 0.51611 0.23960 0.48963 0.20049 0.51372 0.29277 0.51421 0.26244 0.51637 0.25299 0.51522 0.25232 0.51633 0.26354 0.51620 0.26330 0.51015 0.25946 0.51118 0.27175 0.51121 0.27069 0.48922 0.19033 0.49577 0.18444 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 N N 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 -0.444153 -0.030735 -0.646816 0.220349 0.183324 -0.098523 0.245034 0.381543 -0.495445 -0.564627 -0.006829 -0.402950 -0.365567 -0.256947 -0.220725 -0.677493 0.244289 0.309886 0.193502 0.223346 0.230636 0.232460 0.220125 0.220504 0.230392 0.217074 0.218099 0.320453 0.319795 0.00000 -9.13944336e-01 -8.53038934e-02 1.46692181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3230 -0.2168 0.0373 2.3334 -73.8230 -82.4504 -100.4037 -2.4324 -1.8446 2.5098 11.7360 3.1086 -14.8446 -2.4324 -1.8446 2.5098 -33.8753 -25.5652 7.5278 15.0894 -27.0801 4.8836 0.2847 -5.4406 2.0178 4.0003 -3984.4119 -925.0181 -194.8882 141.8153 -81.4215 53.9257 7.9496 -43.3980 -20.5477 -817.1942 -869.9824 -216.7068 16.1404 -16.7661 6.7120 0 -666.593353 9.803E-9 3.048E-5 8.7254238,2.3111939,-11.0366176,-1.8084373,-1.3714112,1.8659458 C01 [X(C13H13N3)] -0.9139443 -0.0853039 0.0146692 @ 0.000013081 -0.000015646 0.000013305 0.000084401 0.000027943 0.000012648 0.000045488 0.000051453 0.000008609 -0.000012337 0.000081590 -0.000010024 -0.000003827 0.000021009 0.000028927 -0.000100528 -0.000066608 0.000009304 0.000043911 0.000009945 -0.000013798 0.000067545 0.000085259 0.000022028 0.000018280 -0.000084520 -0.000046689 -0.000036497 0.000003901 0.000039521 -0.000065685 -0.000062829 -0.000040513 -0.000004163 -0.000025194 -0.000008836 -0.000031322 0.000002769 -0.000002095 -0.000009573 0.000008895 0.000002063 0.000005950 0.000002831 0.000000216 -0.000006987 0.000011292 -0.000023321 -0.000016374 0.000015977 0.000009328 -0.000007691 -0.000000925 -0.000011541 0.000002818 -0.000021745 -0.000023659 0.000000986 0.000003776 0.000003546 -0.000003972 0.000002291 0.000000207 0.000005435 0.000002230 -0.000000943 0.000006274 0.000000274 -0.000001337 0.000001555 0.000008537 0.000000820 0.000012116 -0.000000585 0.000005935 0.000001977 -0.000003200 0.000010823 0.000003787 -0.000013740 0.000008237 0.000011322 -0.000033511 -0.000005806 -0.000025972 -0.000011469 0.000013043 198.15919999999994 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000149785 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15704.inp" -scrdir="/scratch/" chk=000149785-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 000149785 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 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000108 0.000034 0.020423 0.004656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088511e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.6896081617 186 436 186 56 56 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 29 29 29 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 0 198.15919999999994 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438108 0.000000 4.763567 2.327855 0.000000 2.304216 2.488036 4.183998 0.000000 2.311495 3.638456 5.583263 1.455179 0.000000 1.399028 1.351255 3.549090 1.435852 2.323913 0.000000 1.408178 3.590492 5.837982 2.324717 1.442760 2.288964 0.000000 4.145264 2.485039 2.470522 2.446354 3.876662 2.757594 4.674601 0.000000 3.610638 2.870910 3.729933 1.414741 2.667274 2.421811 3.733177 1.409907 0.000000 5.665838 3.861140 2.948809 3.849749 5.210200 4.277271 6.141883 1.521024 2.553979 0.000000 3.633323 1.370161 1.389519 2.795151 4.204502 2.302053 4.562167 1.446524 2.447368 2.581514 0.000000 3.639310 5.015354 6.824458 2.644547 1.415025 3.726785 2.463244 4.843185 3.472071 5.977744 5.434964 0.000000 2.548732 4.922103 7.208803 3.674293 2.494938 3.667225 1.408774 6.069310 5.055143 7.518852 5.958472 2.878607 0.000000 4.193959 6.028370 8.020441 3.860367 2.437862 4.683120 2.803977 6.186389 4.846105 7.373843 6.639214 1.412155 2.470289 0.000000 3.773632 5.988710 8.183514 4.254807 2.831628 4.658115 2.415201 6.698095 5.489946 8.039365 6.856130 2.465726 1.413696 1.422462 0.000000 6.419332 4.567897 3.411811 4.722732 6.039141 5.069485 6.929753 2.570315 3.520789 1.554778 3.328420 6.780511 8.286605 8.152123 8.811853 0.000000 4.492535 3.967472 4.628621 2.189979 3.036472 3.434987 4.336627 2.166949 1.096671 2.753191 3.445200 3.394568 5.530120 4.805754 5.700748 3.661755 0.000000 1.017648 2.754732 5.021317 3.280116 3.298077 2.142196 2.174766 4.862814 4.516800 6.369867 4.094142 4.571463 2.925893 4.957186 4.296783 7.069890 5.453436 0.000000 6.163707 4.142637 2.755208 4.552267 5.945926 4.776184 6.772283 2.177013 3.361337 1.110716 2.809370 6.785066 8.162886 8.163726 8.763669 2.191637 3.645346 6.773676 0.000000 6.115971 4.623107 3.995150 4.047847 5.250743 4.783697 6.366815 2.151650 2.643077 1.106271 3.461737 5.778756 7.682297 7.189506 8.020721 2.176495 2.398711 6.920777 1.764579 0.000000 4.498408 5.476000 7.003832 2.990136 2.186914 4.301316 3.465413 4.779434 3.370399 5.684758 5.636102 1.095943 3.974493 2.180412 3.457961 6.469345 2.949099 5.479508 6.536036 5.303187 0.000000 2.883236 5.318587 7.645784 4.512578 3.492974 4.204419 2.190809 6.807483 5.923480 8.298930 6.495739 3.974164 1.095570 3.464783 2.187277 9.040678 6.498072 2.873085 8.882832 8.554812 5.070029 0.000000 5.288568 7.062177 8.977998 4.794521 3.432079 5.726930 3.899311 7.011057 5.626086 8.088002 7.589601 2.174864 3.453436 1.095500 2.179771 8.844364 5.406905 6.047978 8.906169 7.784674 2.507879 4.357983 0.000000 4.699275 7.002175 9.232331 5.348584 3.927286 5.690614 3.411711 7.792934 6.583206 9.133833 7.920635 3.450886 2.172324 2.181342 1.095804 9.893095 6.763829 5.083235 9.856454 9.099627 4.352549 2.511932 2.498748 0.000000 6.328332 4.805024 4.117058 4.542039 5.709605 5.065678 6.673080 2.849041 3.402032 2.197517 3.749082 6.314556 7.962095 7.652612 8.376464 1.104379 3.384081 7.043526 3.107463 2.512269 5.950924 8.761619 8.282227 9.432358 0.000000 7.495917 5.593866 4.189389 5.736942 7.036141 6.131912 7.984603 3.524540 4.458535 2.207627 4.299071 7.693379 9.338573 9.081762 9.813350 1.105752 4.442059 8.148116 2.507454 2.531586 7.283717 10.114860 9.716302 10.893995 1.789916 0.000000 6.305101 4.273078 2.869593 4.949709 6.308147 4.993591 7.000749 2.837070 3.957322 2.216495 3.095759 7.211496 8.365934 8.534362 9.038721 1.105369 4.348874 6.823258 2.598809 3.110287 7.049265 9.015007 9.310696 10.111786 1.779122 1.791014 0.000000 4.823901 2.465213 1.016999 4.722304 6.030441 3.809049 6.050187 3.374320 4.514402 3.965598 2.068205 7.353865 7.355872 8.453776 8.453242 4.348376 5.487589 4.871824 3.719461 5.005798 7.655878 7.652685 9.461480 9.460059 5.020004 5.103976 3.672296 0.000000 5.682279 3.271529 1.014022 4.819478 6.262670 4.399813 6.671981 2.704370 4.096105 2.614024 2.111447 7.411933 8.064619 8.679265 8.960870 2.937892 4.830437 6.002659 2.180184 3.672286 7.459267 8.563199 9.585101 10.029405 3.837857 3.507488 2.412844 1.760005 0.000000 C13H13N3 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 0 198.15919999999994 AuxInfo=1/0/N:16,10,14,15,12,13,9,8,5,4,7,11,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:29NN2NC3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1s5;;s4s8;s8;s2s3s8;s5;s7;s12;s13s14;s10;s9;s1;s10;s10;s12;s13;s14;s15;s16;s16;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3464271 0.3019524 0.2528061 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= 7503 NPrTT= 38601 LenC2= 6814 LenP2D= 22958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.329633512226 -666.397003079999 -0.067369567774 -666.554304864979 -0.157301784980 -666.562040891928 -0.007736026949 -666.591640889938 -0.029599998010 -666.593131326033 -0.001490436094 -666.593236485455 -0.000105159422 -666.593261612757 -0.000025127301 -666.593263510605 -0.000001897849 -666.593357243339 -0.000093732734 -666.593357623617 -0.000000380278 -666.593357537994 0.000000085623 -666.593357834866 -0.000000296872 -666.593357845665 -0.000000010799 -666.593357846260 -0.000000000595 -666.593357846304 -0.000000000044 -666.593357846307 -0.000000000003 -666.593357846 17 6.632283680731e+02 -3.561203213693e+03 1.225691879611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510303. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 8.59D+02 2.28D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 1.18D+02 1.58D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 6.64D-01 8.36D-02. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 2.80D-04 1.15D-03. 60 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 4.69D-08 1.65D-05. 11 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 3.67D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.29D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.613 -13.095 159.436 6.438 5.972 76.021 565.199 -43.972 346.829 21.334 21.072 116.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1564S 2017-07-28T05:42:31.000+02:00 -14.03249 -14.00714 -13.98511 -9.97310 -9.96024 -9.93764 -9.90931 -9.90678 -9.90654 -9.90351 -9.90068 -9.89874 -9.89761 -9.89735 -9.89267 -9.88917 -0.90541 -0.86775 -0.80533 -0.76019 -0.73916 -0.70960 -0.67114 -0.65920 -0.64370 -0.59109 -0.57844 -0.54591 -0.54011 -0.51604 -0.50132 -0.47606 -0.46733 -0.44010 -0.42371 -0.40723 -0.39782 -0.38828 -0.38274 -0.38062 -0.37485 -0.36543 -0.34574 -0.34542 -0.32736 -0.31642 -0.30983 -0.30403 -0.29204 -0.29091 -0.27070 -0.23496 -0.22086 -0.21172 -0.18142 -0.16566 -0.05200 -0.02879 -0.00315 0.01118 0.05352 0.07235 0.09823 0.09862 0.10333 0.11023 0.11226 0.11882 0.13584 0.13870 0.14065 0.14417 0.15774 0.16224 0.17177 0.18312 0.18854 0.19403 0.20009 0.20924 0.21781 0.22259 0.22848 0.24061 0.25248 0.25810 0.26446 0.27239 0.28259 0.28687 0.28941 0.29503 0.30354 0.31233 0.32432 0.33054 0.34030 0.35455 0.35872 0.36688 0.37062 0.37735 0.38188 0.39075 0.39385 0.40094 0.40412 0.40701 0.42257 0.43035 0.43316 0.44040 0.44194 0.45288 0.46038 0.46214 0.47971 0.49337 0.51117 0.52225 0.54654 0.55631 0.57787 0.58263 0.59721 0.60477 0.61645 0.62128 0.63708 0.63896 0.66593 0.69979 0.70480 0.70504 0.73471 0.77483 0.78711 0.82186 0.82823 0.83528 0.85287 0.90873 0.91982 0.94143 0.95860 0.96390 0.99025 0.99810 1.02060 1.02835 1.04577 1.05668 1.08064 1.08843 1.10866 1.11487 1.12803 1.13019 1.15361 1.17257 1.19505 1.20482 1.23938 1.29606 1.35425 1.39350 1.43493 1.47027 1.50320 1.54091 22.29626 22.45803 22.52555 22.57941 22.58417 22.59485 22.62519 22.64677 22.66031 22.68843 22.73149 22.77264 22.81693 31.49130 31.53491 31.58655 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 N N 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 -0.444124 -0.030780 -0.646775 0.220314 0.183363 -0.098471 0.244982 0.381536 -0.495497 -0.564589 -0.006838 -0.402962 -0.365568 -0.256955 -0.220714 -0.677550 0.244314 0.309887 0.193500 0.223347 0.230642 0.232453 0.220124 0.220500 0.230410 0.217082 0.218122 0.320455 0.319794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C -0.134238 -0.030780 -0.006526 0.220314 0.183363 -0.098471 0.244982 0.381536 -0.251183 -0.147742 -0.006838 -0.172320 -0.133115 -0.036832 -0.000214 -0.011937 0.00000 -9.11186941e-01 1.06575094e-01 -3.62429990e-02 2.93612625e+02 -1.30950086e+01 1.59435784e+02 6.43752457e+00 5.97226091e+00 7.60212191e+01 -9.0607 -0.0006 -0.0003 0.0004 6.1838 10.0157 65.0114 74.9623 100.5999 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9719 74.9504 100.5978 161.7730 173.2982 206.6016 218.1150 267.9249 293.1220 322.6315 350.7215 360.9979 380.6047 418.3101 447.3968 450.2270 502.6182 530.8768 535.2954 557.3997 574.9390 594.9097 628.9829 690.5747 711.6525 749.2393 751.7127 757.6468 786.1299 792.0839 804.4917 854.4900 859.0309 916.6192 930.2240 957.0766 968.8378 970.7833 1015.7553 1044.4935 1057.9004 1066.3273 1105.8336 1162.2359 1172.8209 1211.3508 1230.6250 1236.4823 1249.5287 1284.5763 1310.5376 1333.5009 1359.9181 1388.3495 1397.9491 1406.1969 1428.8606 1461.8362 1472.6287 1477.0927 1480.7250 1490.5636 1503.8247 1561.0446 1584.5005 1611.3133 1622.1512 1638.5267 2956.0268 2980.0318 3024.9206 3074.9161 3083.7744 3124.0749 3126.8091 3132.2252 3145.4986 3163.1633 3563.0436 3610.1658 3718.5786 3.3914 3.3464 4.1100 3.3261 2.5509 1.3554 5.1805 4.0496 1.2842 2.0751 4.9897 3.7180 4.4594 3.6960 2.2758 3.0958 1.9462 1.9596 1.3167 4.0709 3.8876 6.0614 5.1745 6.6957 5.2499 1.4145 3.5496 4.6180 3.4659 1.6586 3.3788 1.4733 4.4565 1.4451 1.4054 2.0738 1.3063 3.9241 2.0083 1.9092 1.9519 1.6775 1.8370 1.3873 1.6055 2.6915 1.4649 1.4334 2.3935 1.7881 1.4385 1.8977 4.1498 1.3951 3.2230 3.1639 4.2614 3.0058 1.0757 2.3085 1.5275 1.2861 2.3965 6.5702 6.5018 1.4844 4.0747 8.1565 1.0659 1.0356 1.0951 1.0999 1.1004 1.0850 1.0918 1.0893 1.0951 1.1002 1.0448 1.0803 1.1040 0.0084 0.0111 0.0245 0.0513 0.0451 0.0341 0.1452 0.1713 0.0650 0.1273 0.3616 0.2855 0.3806 0.3810 0.2684 0.3697 0.2897 0.3254 0.2223 0.7452 0.7571 1.2639 1.2061 1.8813 1.5665 0.4678 1.1818 1.5619 1.2620 0.6131 1.2884 0.6338 1.9376 0.7154 0.7165 1.1192 0.7224 2.1789 1.2209 1.2272 1.2870 1.1238 1.3236 1.1041 1.3011 2.3270 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