Gaussian 09 GINC-KIMIK2030 CBGUSER 000188249 EM64L-G09RevD.01 25-Oct-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 311.6610999999998 0 1 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20846.inp" -scrdir="/scratch/" chk=000188249.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 000188249 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 22 23 22 14 17 7 8 11 9 10 12 11 15 14 21 9 24 25 10 26 27 28 29 30 31 13 32 33 34 14 16 17 18 19 35 20 22 36 21 37 23 38 39 23 40 1.7259 1.3921 1.4105 1.5013 1.5017 1.4324 1.5003 1.5 1.4926 1.3102 1.4115 1.3586 1.3586 1.5406 1.1131 1.1135 1.5411 1.1153 1.1093 1.1121 1.1115 1.1112 1.1118 1.4863 1.1022 1.0997 1.1026 1.415 1.4043 1.4163 1.41 1.3966 1.095 1.3977 1.3937 1.0924 1.4049 1.0879 1.3955 1.0918 1.0982 1.3994 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 14 7 7 8 9 9 10 11 14 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 5 4 4 4 32 32 33 11 11 14 2 2 6 5 5 17 13 13 19 2 2 15 15 15 22 16 16 21 17 17 23 6 6 19 1 1 18 20 20 22 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 8 11 11 10 12 12 15 21 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 13 13 32 33 34 33 34 34 14 16 16 6 13 13 17 18 18 19 35 35 15 20 20 22 36 36 21 37 37 23 38 38 19 39 39 18 23 23 22 40 40 113.7155 110.5167 116.0552 114.8981 109.7066 110.5209 110.5002 124.8279 117.265 108.9325 108.9818 111.6939 109.8024 110.5554 106.8373 108.7456 110.9818 110.3417 109.6784 109.9095 107.1732 109.7763 108.0522 113.0319 108.7557 109.8906 107.2051 108.9806 113.1949 108.2051 110.0443 109.001 107.3164 118.4188 114.8454 126.4548 108.9836 115.1848 108.8569 108.4317 106.725 108.334 121.6486 121.8042 116.5396 112.8571 122.5627 124.4868 124.756 117.4253 117.5902 120.0035 119.5393 120.4571 122.1258 114.9417 122.7792 119.11 119.5978 121.2879 119.1206 120.6042 120.2747 118.9205 119.4599 121.6184 122.4973 115.7821 121.7133 118.5635 118.5751 122.8614 118.735 120.5869 120.6779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 15 15 11 11 21 21 14 14 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 5 5 11 11 16 16 11 11 14 14 5 5 18 18 5 5 17 17 13 13 35 35 2 2 15 15 15 15 36 36 16 16 37 37 17 17 38 38 1 1 18 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 14 14 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 15 15 14 14 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 6 13 15 20 9 24 25 9 24 25 10 26 27 10 26 27 5 13 5 13 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 3 13 17 18 2 13 19 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 16 14 16 2 6 2 6 19 35 19 35 2 20 2 20 22 36 22 36 21 37 21 37 23 38 23 38 1 23 1 23 6 39 6 39 22 40 22 40 20 40 20 40 120.9103 -62.4596 61.4443 -122.939 -59.4249 -179.2092 62.9833 167.4703 47.686 -70.1215 60.4803 -60.2505 -178.8994 -165.8318 73.4374 -45.2115 3.8598 -170.4466 -127.2144 58.4792 -60.2375 -178.6988 62.8367 177.6711 59.2099 -59.2547 60.933 -61.867 179.3293 -176.9633 60.2367 -58.567 -177.2492 60.6609 -61.2039 61.1269 -60.963 177.1722 -176.1116 -2.538 -35.0974 150.5431 177.3873 0.833 1.7434 -179.2268 58.7649 176.7904 -66.1411 178.0392 -63.9353 53.1332 -64.3272 53.6983 170.7668 -60.541 64.1291 -178.4365 60.9893 -174.3405 -56.9062 178.5724 -56.7574 60.677 -149.2794 31.7553 36.9482 -142.017 1.7641 177.9963 -179.2188 -2.9867 -178.3796 1.4891 2.6051 -177.5263 1.1151 -174.1568 175.4661 0.1942 174.4308 -4.8206 -0.3416 -179.593 -0.3088 179.9262 179.8237 0.0588 -175.2631 4.3473 0.3216 179.932 179.9782 -0.0184 -0.7835 179.2199 -2.0098 179.0171 177.7559 -1.2172 -0.6731 179.4742 179.7252 -0.1275 -179.4573 0.3953 0.5393 -179.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13273 LenP2D= 42022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.00D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00466 0.00482 0.00723 0.00919 0.01126 0.01377 0.01759 0.01857 0.01880 0.01919 0.01997 0.02042 0.02057 0.02069 0.02082 0.02101 0.02118 0.02131 0.02134 0.02137 0.02171 0.02182 0.02267 0.02542 0.02734 0.03823 0.04091 0.04199 0.04409 0.04656 0.05318 0.05577 0.06066 0.06347 0.06845 0.07246 0.07718 0.08658 0.08848 0.08897 0.08963 0.09019 0.09772 0.12546 0.14773 0.15463 0.15672 0.15980 0.16000 0.16000 0.16002 0.16011 0.16023 0.16126 0.16300 0.17694 0.19171 0.19632 0.21378 0.21753 0.22137 0.22677 0.23252 0.23692 0.24262 0.24591 0.24891 0.25011 0.25483 0.27284 0.27789 0.28293 0.30012 0.30742 0.31881 0.32058 0.32110 0.32288 0.32329 0.32399 0.32419 0.32485 0.32656 0.32874 0.33187 0.33364 0.33428 0.33586 0.33880 0.34208 0.34312 0.34556 0.34630 0.34901 0.35104 0.37797 0.38587 0.40047 0.41409 0.41509 0.43002 0.43682 0.43870 0.44524 0.44961 0.45535 0.45616 0.45874 0.46532 0.48784 0.52242 0.53970 0.63920 RFO step: Lambda=-2.28807039D-07. 1 2 3 0.00142901 0.00000113 0.00000000 0.00000057 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45482 2.68240 2.71603 2.79795 2.80183 2.63987 2.80126 2.79493 2.78757 2.50270 2.64992 2.54667 2.58030 2.90851 2.07948 2.09657 2.90789 2.09877 2.07879 2.08950 2.11848 2.12220 2.08978 2.83346 2.08761 2.11541 2.08722 2.69109 2.68150 2.70384 2.69341 2.66717 2.06973 2.65326 2.65017 2.06477 2.67042 2.06673 2.67097 2.06664 2.06994 2.66479 2.06509 1.96961 1.96215 2.08924 2.15290 1.93612 1.96746 1.96703 2.18733 2.05316 1.91214 1.88841 1.91763 1.94786 1.91425 1.88316 1.92424 1.89966 1.92836 1.89526 1.92861 1.88678 1.93794 1.89582 1.94662 1.90026 1.90040 1.88144 1.92205 1.95175 1.89912 1.90375 1.90453 1.88174 2.06140 2.03846 2.17656 1.91456 1.97864 1.91276 1.88611 1.88391 1.88532 2.11721 2.13203 2.03225 2.02429 2.08284 2.17580 2.17298 2.06080 2.04368 2.09182 2.08152 2.10983 2.09814 2.05062 2.13268 2.09453 2.06622 2.12232 2.06771 2.11562 2.09986 2.09681 2.07108 2.11529 2.14360 2.02186 2.11764 2.07071 2.07207 2.14033 2.05820 2.11247 2.11251 1.99169 -1.17332 1.11645 -2.08726 -0.97568 -3.10282 1.12842 2.56828 0.44113 -1.61080 0.98792 -1.08918 3.12482 -2.57306 1.63302 -0.43616 0.07085 -2.95192 -2.62253 0.63789 -1.01233 -3.10140 1.11065 3.04626 0.95719 -1.11395 1.00870 -1.11097 3.09549 -3.04964 1.11386 -0.96286 -3.07265 1.10050 -1.00724 1.00236 -1.10767 3.06777 3.10590 -0.16477 -0.60121 2.65878 -3.14110 0.02532 0.03005 -3.12559 0.97708 3.06350 -1.17271 3.06818 -1.12859 0.91839 -1.12908 0.95734 3.00432 -0.98629 1.16175 -3.06978 1.09349 -3.04166 -0.99000 -3.12304 -0.97500 1.07666 -2.49637 0.71013 0.77277 -2.30392 0.02334 3.13933 3.10357 -0.06362 3.12715 -0.00880 0.04749 -3.08846 0.06009 -3.01638 3.08436 0.00788 3.03790 -0.08760 0.00586 -3.11964 0.00127 -3.14074 3.13713 -0.00489 -3.08889 0.05329 -0.01073 3.13145 3.13774 -0.01733 -0.02048 3.10764 -0.04288 3.11352 3.09913 -0.02766 -0.00036 3.13850 3.14063 -0.00369 -3.14066 0.00366 0.01442 -3.12444 0.00008 0.00010 -0.00002 0.00005 0.00003 0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00007 -0.00010 -0.00001 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00006 0.00002 -0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 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0.00026 0.00047 -0.00009 -0.00008 -0.00005 -0.00010 -0.00009 -0.00007 -0.00034 -0.00024 -0.00016 -0.00042 -0.00032 -0.00025 -0.00003 0.00013 0.00021 -0.00001 0.00015 0.00023 -0.00034 -0.00054 0.00010 0.00000 -0.00018 -0.00040 -0.00058 0.00044 0.00033 0.00049 0.00041 0.00032 0.00048 0.00040 0.00004 0.00019 0.00011 0.00062 0.00056 0.00031 0.00057 0.00051 0.00026 0.00063 0.00057 0.00032 -0.00010 0.00012 0.00011 0.00032 0.00098 0.00122 0.00077 0.00101 -0.00087 -0.00078 -0.00066 -0.00057 -0.00005 0.00004 0.00006 0.00015 0.00010 0.00009 0.00000 -0.00002 -0.00021 -0.00016 -0.00030 -0.00025 -0.00014 0.00003 -0.00025 -0.00007 -0.00010 -0.00005 -0.00009 -0.00003 0.00088 -0.00019 0.00083 -0.00024 0.00020 0.00015 0.00002 -0.00003 0.00001 0.00005 -0.00005 -0.00001 0.00022 0.00026 0.00005 0.00013 0.00019 -0.00002 0.00009 0.00020 0.00001 0.00001 -0.00019 -0.00027 0.00000 -0.00019 0.00006 0.00007 -0.00012 -0.00001 0.00005 -0.00003 0.00011 0.00003 0.00002 0.00011 -0.00006 0.00014 -0.00003 0.00003 0.00001 0.00020 0.00002 0.00000 0.00004 -0.00013 -0.00003 0.00003 0.00002 0.00000 0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00050 0.00023 -0.00019 -0.00053 -0.00011 -0.00009 0.00004 0.00007 -0.00006 -0.00002 0.00007 0.00019 -0.00015 0.00017 -0.00027 0.00003 -0.00001 -0.00013 0.00005 -0.00004 0.00011 0.00004 0.00017 -0.00020 -0.00010 0.00010 -0.00002 0.00027 -0.00017 0.00016 -0.00010 -0.00013 -0.00003 0.00013 0.00006 -0.00024 -0.00002 -0.00016 0.00008 -0.00008 0.00027 -0.00008 0.00004 -0.00009 0.00003 0.00034 -0.00048 0.00014 0.00005 0.00002 -0.00006 -0.00014 -0.00016 0.00030 -0.00038 0.00036 0.00001 0.00007 -0.00016 0.00008 0.00010 0.00005 -0.00015 -0.00001 0.00018 -0.00017 0.00000 0.00006 -0.00006 0.00002 0.00004 -0.00006 0.00005 -0.00006 0.00001 -0.00177 -0.00160 0.00075 0.00064 0.00020 0.00035 0.00052 0.00152 0.00167 0.00185 -0.00060 -0.00067 -0.00072 -0.00188 -0.00195 -0.00200 -0.00048 -0.00014 0.00080 0.00114 -0.00013 -0.00014 -0.00011 -0.00003 -0.00004 -0.00001 -0.00017 -0.00011 -0.00007 -0.00035 -0.00029 -0.00025 -0.00015 0.00007 0.00022 0.00003 0.00025 0.00040 -0.00029 -0.00063 0.00018 0.00010 -0.00031 -0.00048 -0.00052 0.00037 0.00017 0.00035 0.00033 0.00016 0.00033 0.00031 -0.00017 0.00001 -0.00001 0.00055 0.00045 0.00027 0.00059 0.00048 0.00030 0.00073 0.00062 0.00044 -0.00030 -0.00002 0.00003 0.00031 0.00114 0.00132 0.00086 0.00105 -0.00090 -0.00077 -0.00064 -0.00050 0.00002 0.00012 0.00010 0.00020 0.00008 0.00018 0.00000 0.00009 -0.00026 -0.00025 -0.00040 -0.00039 -0.00017 -0.00003 -0.00029 -0.00016 -0.00017 -0.00010 -0.00027 -0.00021 0.00088 -0.00006 0.00088 -0.00006 0.00018 0.00019 0.00004 0.00006 0.00008 0.00007 0.00002 0.00000 3.45504 2.68266 2.71607 2.79809 2.80202 2.63986 2.80135 2.79513 2.78758 2.50271 2.64973 2.54641 2.58030 2.90832 2.07954 2.09664 2.90777 2.09875 2.07884 2.08947 2.11859 2.12223 2.08980 2.83357 2.08756 2.11555 2.08719 2.69112 2.68151 2.70404 2.69343 2.66717 2.06977 2.65314 2.65014 2.06480 2.67044 2.06673 2.67106 2.06663 2.06993 2.66479 2.06510 1.96911 1.96238 2.08904 2.15237 1.93601 1.96737 1.96707 2.18740 2.05309 1.91212 1.88848 1.91782 1.94770 1.91442 1.88289 1.92427 1.89964 1.92822 1.89532 1.92857 1.88689 1.93798 1.89599 1.94642 1.90016 1.90050 1.88142 1.92232 1.95157 1.89928 1.90364 1.90440 1.88171 2.06153 2.03853 2.17632 1.91454 1.97848 1.91284 1.88603 1.88418 1.88524 2.11725 2.13194 2.03228 2.02463 2.08236 2.17594 2.17304 2.06081 2.04362 2.09167 2.08136 2.11014 2.09776 2.05098 2.13269 2.09460 2.06606 2.12240 2.06781 2.11567 2.09971 2.09680 2.07126 2.11512 2.14360 2.02192 2.11759 2.07073 2.07211 2.14026 2.05825 2.11241 2.11252 1.98992 -1.17492 1.11720 -2.08662 -0.97548 -3.10247 1.12895 2.56980 0.44281 -1.60896 0.98732 -1.08986 3.12410 -2.57494 1.63107 -0.43816 0.07037 -2.95206 -2.62172 0.63903 -1.01246 -3.10154 1.11054 3.04623 0.95715 -1.11396 1.00854 -1.11108 3.09542 -3.04999 1.11358 -0.96311 -3.07280 1.10057 -1.00702 1.00239 -1.10742 3.06817 3.10561 -0.16540 -0.60102 2.65888 -3.14141 0.02483 0.02953 -3.12522 0.97725 3.06384 -1.17238 3.06833 -1.12826 0.91870 -1.12924 0.95735 3.00431 -0.98574 1.16219 -3.06951 1.09407 -3.04118 -0.98970 -3.12231 -0.97438 1.07710 -2.49667 0.71011 0.77279 -2.30361 0.02447 3.14065 3.10443 -0.06258 3.12625 -0.00957 0.04685 -3.08896 0.06011 -3.01626 3.08446 0.00809 3.03798 -0.08742 0.00586 -3.11954 0.00101 -3.14099 3.13673 -0.00528 -3.08906 0.05325 -0.01102 3.13129 3.13757 -0.01744 -0.02076 3.10743 -0.04200 3.11346 3.10001 -0.02772 -0.00019 3.13869 3.14067 -0.00364 -3.14058 0.00373 0.01444 -3.12444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000021 0.005906 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.992600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 22 23 22 14 17 7 8 11 9 10 12 11 15 14 21 9 24 25 10 26 27 28 29 30 31 13 32 33 34 14 16 17 18 19 35 20 22 36 21 37 23 38 39 23 40 1.8282 1.4195 1.4373 1.4806 1.4827 1.397 1.4824 1.479 1.4751 1.3244 1.4023 1.3476 1.3654 1.5391 1.1004 1.1095 1.5388 1.1106 1.1 1.1057 1.1211 1.123 1.1059 1.4994 1.1047 1.1194 1.1045 1.4241 1.419 1.4308 1.4253 1.4114 1.0953 1.404 1.4024 1.0926 1.4131 1.0937 1.4134 1.0936 1.0954 1.4101 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 14 7 7 8 9 9 10 11 14 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 5 4 4 4 32 32 33 11 11 14 2 2 6 5 5 17 13 13 19 2 2 15 15 15 22 16 16 21 17 17 23 6 6 19 1 1 18 20 20 22 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 8 11 11 10 12 12 15 21 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 13 13 32 33 34 33 34 34 14 16 16 6 13 13 17 18 18 19 35 35 15 20 20 22 36 36 21 37 37 23 38 38 19 39 39 18 23 23 22 40 40 112.8502 112.4231 119.7044 123.3521 110.9314 112.7272 112.7023 125.3249 117.6372 109.5573 108.1979 109.872 111.604 109.6785 107.8971 110.2506 108.8424 110.4867 108.5907 110.5012 108.1044 111.0356 108.6224 111.5334 108.8769 108.8848 107.7986 110.1252 111.8268 108.8113 109.0767 109.1216 107.8159 118.1094 116.7953 124.7075 109.6961 113.3677 109.5928 108.0659 107.9403 108.021 121.307 122.1562 116.4393 115.983 119.3379 124.6641 124.5028 118.0749 117.0942 119.8523 119.2623 120.8846 120.2146 117.4916 122.1937 120.0076 118.3856 121.6002 118.4711 121.2158 120.3131 120.1385 118.6642 121.1972 122.8193 115.8438 121.3319 118.6429 118.721 122.6317 117.9259 121.0358 121.0381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 17 17 14 14 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 9 10 10 10 15 15 11 11 21 21 14 14 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 5 5 11 11 16 16 11 11 14 14 5 5 18 18 5 5 17 17 13 13 35 35 2 2 15 15 15 15 36 36 16 16 37 37 17 17 38 38 1 1 18 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 14 14 17 17 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 15 15 14 14 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 6 13 15 20 9 24 25 9 24 25 10 26 27 10 26 27 5 13 5 13 7 28 29 7 28 29 8 30 31 8 30 31 32 33 34 32 33 34 3 13 17 18 2 13 19 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 16 14 16 2 6 2 6 19 35 19 35 2 20 2 20 22 36 22 36 21 37 21 37 23 38 23 38 1 23 1 23 6 39 6 39 22 40 22 40 20 40 20 114.1155 -67.2264 63.9681 -119.5909 -55.9023 -177.7786 64.654 147.1515 25.2751 -92.2922 56.6036 -62.4056 179.0387 -147.4255 93.5653 -24.9904 4.0594 -169.1324 -150.2597 36.5484 -58.0022 -177.697 63.6354 174.5376 54.8428 -63.8248 57.7945 -63.6541 177.3583 -174.7317 63.8197 -55.1679 -176.0499 63.054 -57.7105 57.431 -63.4651 175.7704 177.9548 -9.4408 -34.4465 152.3366 -179.9718 1.4505 1.7219 -179.0834 55.9826 175.5255 -67.1911 175.7936 -64.6635 52.6199 -64.6913 54.8516 172.135 -56.5104 66.5632 -175.8854 62.6521 -174.2743 -56.7229 -178.937 -55.8634 61.6879 -143.0313 40.6875 44.2762 -132.005 1.337 179.8704 177.8212 -3.6454 179.1726 -0.5041 2.7209 -176.9559 3.4431 -172.8259 176.7207 0.4517 174.059 -5.0189 0.3359 -178.7419 0.0727 -179.9513 179.7441 -0.2799 -176.9803 3.0532 -0.6147 179.4188 179.779 -0.9931 -1.1735 178.0544 -2.4568 178.3916 177.567 -1.5846 -0.0208 179.8228 179.9449 -0.2115 -179.9465 0.2099 0.8262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6610999999998 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0.79847 0.93542 0.09983 0.08432 0.21989 1.17438 0.81397 0.77048 0.33937 0.86011 0.90074 0.79075 -0.10794 0.14793 0.21094 1.17429 0.81430 0.73574 0.68082 0.80210 0.94434 0.93509 0.10028 0.22416 0.21302 1.17427 0.81385 0.75264 0.42451 0.87346 0.90450 0.86231 0.06717 -0.07674 0.04769 1.17439 0.81385 0.77309 0.35112 0.84388 0.88311 0.80120 0.22501 0.05349 0.16956 1.17432 0.81394 0.76270 0.34626 0.85705 0.90340 0.84629 -0.02868 -0.02051 0.17333 1.17440 0.81396 0.75787 0.54328 0.86589 0.92680 0.82176 0.21092 0.00061 0.17787 1.17438 0.81383 0.76889 0.32887 0.90300 0.80765 0.84745 -0.04022 0.02545 0.16276 1.17433 0.81398 0.75036 0.54379 0.90778 0.91166 0.81572 -0.01222 0.20943 0.22656 1.17435 0.81413 0.75436 0.51095 0.86786 0.92355 0.84436 0.10542 -0.00004 0.18639 1.17435 0.81403 0.75445 0.54126 0.91107 0.91768 0.80527 0.04580 0.14798 0.22209 1.17443 0.81415 0.77104 0.50327 0.83830 0.94806 0.79515 0.17504 0.15302 0.17777 1.17436 0.81398 0.75369 0.60693 0.90928 0.84607 0.84703 -0.01655 0.00810 0.19561 1.17434 0.81409 0.75160 0.51158 0.95060 0.87829 0.80507 0.17003 -0.01481 0.17465 0.50688 0.26227 0.50766 0.26098 0.50848 0.24973 0.51252 0.25647 0.51228 0.27185 0.51253 0.29360 0.51223 0.29732 0.51242 0.27365 0.51387 0.25875 0.51571 0.28589 0.51358 0.25802 0.51139 0.20499 0.50943 0.21239 0.51561 0.24655 0.50986 0.21800 0.51421 0.23588 0.51335 0.22747 -5.1107 1.5334 2.4156 5.8571 -130.3105 -138.1243 -143.9378 1.2916 -5.3846 3.9559 7.1471 -0.6668 -6.4803 1.2916 -5.3846 3.9559 -110.5612 92.1496 -32.1387 -67.8897 42.6369 -17.1313 -28.3977 25.4458 23.6119 11.5410 -8186.8426 -3348.8126 -543.3173 410.0857 -150.6456 215.0476 138.6991 -5.8339 49.5835 -2134.1976 -1578.1675 -688.3193 -14.6620 -29.9747 34.2010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6610999999998 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042659 0.000000 7.477465 4.140880 0.000000 9.894039 6.934760 2.879180 0.000000 5.203555 2.950555 2.334272 5.031334 0.000000 7.598675 2.346731 4.855213 7.396979 4.435417 0.000000 7.454852 5.191365 1.480614 2.490822 2.758515 6.230943 0.000000 8.867283 4.730239 1.482664 2.474163 3.667998 5.059189 2.462771 0.000000 8.670222 6.544052 2.467139 1.482366 4.160252 7.250525 1.539116 2.883378 0.000000 9.900428 6.191118 2.479020 1.479011 4.810297 6.283568 2.904980 1.538787 2.439545 0.000000 6.414622 2.899145 1.396960 4.272941 1.324372 3.811662 2.488686 2.535199 3.709213 3.745907 0.000000 11.115314 8.361210 4.284890 1.475117 6.409042 8.657951 3.819790 3.807896 2.462314 2.459163 5.659244 0.000000 6.950422 2.454314 2.467431 5.120895 2.502699 2.455026 3.834434 3.000446 4.820340 4.197559 1.499402 6.418212 0.000000 6.772355 1.419466 3.700214 6.407707 3.119235 1.347641 4.998534 4.128307 6.134134 5.457840 2.548569 7.746471 1.424064 0.000000 4.124057 2.486505 3.667131 6.427233 1.402275 4.204837 4.147711 4.904036 5.540116 6.124250 2.422389 7.800990 2.996615 3.025929 0.000000 7.954353 3.722584 3.007650 5.104678 3.664874 2.828019 4.396296 3.191627 4.979934 3.970519 2.554705 6.191893 1.418989 2.416805 4.228876 0.000000 4.607179 1.437259 4.408530 7.269116 2.507314 3.335789 5.179910 5.367302 6.590594 6.739724 3.054198 8.685263 3.029811 2.380140 1.430811 4.306957 0.000000 2.786958 3.762657 4.723855 7.279957 2.424676 5.423771 4.871948 6.087788 6.184277 7.174290 3.635249 8.578065 4.305796 4.353917 1.425290 5.405160 2.436455 0.000000 8.691171 4.175632 4.378655 6.330604 4.864310 2.439862 5.795443 4.351811 6.336211 5.064162 3.839422 7.325037 2.449368 2.756710 5.162744 1.411403 4.915873 6.324132 0.000000 4.103751 2.429020 5.803703 8.658911 3.783073 4.026370 6.506157 6.765334 7.927881 8.141304 4.445539 10.071668 4.314483 3.438462 2.481776 5.487103 1.404047 2.829187 5.884836 0.000000 8.509271 3.599094 5.103187 7.342911 5.136998 1.365435 6.544888 5.122869 7.318002 6.093132 4.289784 8.454885 2.791410 2.321142 5.118365 2.427055 4.487601 6.302892 1.413128 5.233506 0.000000 1.828212 4.214648 6.031536 8.658555 3.709430 5.844989 6.254203 7.334995 7.585090 8.491154 4.843158 9.971000 5.264352 4.983657 2.448982 6.360962 2.778971 1.402412 7.077062 2.419324 6.825801 0.000000 2.794387 3.734290 6.518830 9.301258 4.272697 5.289813 6.985942 7.660632 8.384101 8.949731 5.205937 10.675413 5.307269 4.653439 2.876077 6.433991 2.441701 2.467400 6.923147 1.413417 6.396525 1.410145 0.000000 6.517892 5.159098 2.102565 3.452091 2.343947 6.363908 1.100414 3.397922 2.197037 3.888248 2.569799 4.648278 4.003027 5.088572 3.613897 4.669299 4.844492 4.070410 6.070433 6.072806 6.761034 5.466521 6.352857 0.000000 7.728890 5.348871 2.130696 2.783328 3.157732 6.643941 1.109456 2.759549 2.179404 3.339229 3.027308 4.116484 4.394140 5.379102 4.468630 5.129865 5.403779 5.200277 6.485697 6.694125 7.097073 6.524042 7.199352 1.786663 0.000000 9.159869 4.900775 2.120238 2.731644 4.011003 5.529017 2.726676 1.110620 3.279781 2.165877 3.070484 4.071910 3.667280 4.562305 5.214964 4.105673 5.605920 6.404431 5.188935 6.973210 5.768629 7.617135 7.896354 3.722405 2.555281 0.000000 9.077504 4.358765 2.133088 3.430842 3.963174 4.261008 3.416467 1.100048 3.882326 2.182581 2.681538 4.628833 2.551035 3.542972 5.005021 2.538145 5.208302 6.301243 3.480379 6.564755 4.201510 7.443595 7.593376 4.222499 3.757262 1.789661 0.000000 8.917063 7.353609 3.416976 2.113486 4.797911 8.245259 2.166261 3.870824 1.105715 3.389178 4.577839 2.663272 5.807227 7.075910 6.137861 6.051150 7.283783 6.605758 7.421127 8.571363 8.378075 7.998230 8.905978 2.554314 2.466267 4.070478 4.916555 0.000000 8.568654 6.728485 2.769973 2.161960 4.299242 7.200042 2.177742 3.328879 1.121050 2.753804 3.829700 2.785124 4.777967 6.162974 5.600662 4.712545 6.691167 6.162716 6.030106 7.997051 7.127622 7.550469 8.393588 2.485357 3.096757 4.001473 4.145160 1.799210 0.000000 9.885161 6.361514 2.781839 2.164194 4.968366 6.154966 3.348820 2.181428 2.758396 1.123018 3.866876 2.786993 4.103435 5.442221 6.213401 3.546477 6.845984 7.213990 4.572175 8.220453 5.769763 8.514236 8.992226 4.140023 4.051866 3.092739 2.491960 3.766359 2.597671 0.000000 10.901690 6.799759 3.428478 2.113105 5.747498 6.732502 3.892807 2.169255 3.391517 1.105865 4.624757 2.665325 4.897522 6.039257 7.025968 4.581846 7.510006 8.147909 5.478037 8.904162 6.464120 9.435019 9.804637 4.926065 4.136209 2.465434 2.521783 4.210500 3.764401 1.801126 0.000000 11.997521 8.794375 4.880608 2.120099 7.120222 8.965997 4.604994 4.086428 3.412578 2.695093 6.256990 1.104718 6.877295 8.143141 8.506048 6.587539 9.270844 9.388578 7.603641 10.671843 8.707310 10.765366 11.377607 5.535984 4.769545 4.215962 4.779864 3.660563 3.799022 3.130076 2.424602 0.000000 11.217442 8.653868 4.595188 2.176920 6.659621 8.745655 4.247386 4.240585 2.803782 2.804393 5.884859 1.119425 6.522682 7.908089 8.011176 6.097286 8.924435 8.736905 7.168004 10.294434 8.405698 10.122787 10.859055 4.937327 4.779462 4.744352 4.932618 3.093101 2.661947 2.667187 3.101533 1.800142 0.000000 11.279463 8.979458 4.875714 2.118637 6.813700 9.486203 4.092670 4.587245 2.698119 3.408043 6.241016 1.104511 7.170720 8.488799 8.207729 7.073299 9.192151 8.858223 8.274224 10.553795 9.373989 10.258505 11.058021 4.806734 4.247141 4.711033 5.512793 2.422877 3.131166 3.801463 3.659833 1.786627 1.799463 0.000000 8.328449 4.619395 2.775128 4.393787 3.899215 3.923064 4.003519 2.928226 4.279811 3.309709 2.770244 5.340882 2.175426 3.416444 4.702346 1.095254 5.059704 5.763455 2.186009 6.294852 3.430725 6.851278 7.117333 4.331057 4.866349 3.990445 2.506293 5.359208 3.870318 2.670896 3.999961 5.787249 5.128690 6.237422 0.000000 2.929945 4.647112 4.706726 6.978150 2.621001 6.232794 4.555458 6.156481 5.740468 7.068835 3.865421 8.186343 4.775812 5.099585 2.169333 5.763367 3.425811 1.092632 6.815455 3.921604 6.990376 2.183217 3.459408 3.597735 4.931764 6.498201 6.528832 6.024798 5.675789 7.093430 8.099623 9.075867 8.314476 8.361746 5.924050 0.000000 9.562689 5.267786 5.091270 6.673540 5.797342 3.419208 6.456776 4.930656 6.778496 5.360427 4.738278 7.490061 3.449409 3.849493 6.155363 2.188185 5.973970 7.253749 1.093667 6.909636 2.180169 8.016003 7.899472 6.770880 7.211834 5.832449 4.058476 7.870783 6.362027 4.704292 5.675892 7.710161 7.203423 8.490472 2.540425 7.675992 0.000000 4.983570 2.611875 6.482655 9.341190 4.656292 3.894773 7.312487 7.278827 8.732142 8.705465 5.130613 10.766734 4.760915 3.623669 3.457133 5.867872 2.154166 3.922364 6.044290 1.093619 5.161125 3.424876 2.189770 6.982979 7.457375 7.442080 6.946144 9.428097 8.826661 8.796733 9.379316 11.290706 11.007536 11.306003 6.786015 5.014651 7.056983 0.000000 9.274196 4.436449 6.177508 8.318783 6.203845 2.090025 7.627776 6.105397 8.360013 7.012859 5.383338 9.375740 3.885728 3.292729 6.090942 3.433285 5.337380 7.225883 2.192383 5.900432 1.095365 7.622782 7.066047 7.854266 8.170627 6.724477 5.126476 9.431315 8.144213 6.652136 7.290124 9.566299 9.291698 10.330074 4.358875 7.958335 2.534860 5.666030 0.000000 2.929085 4.614456 7.608225 10.393405 5.364498 6.029715 8.069755 8.730684 9.468240 10.032771 6.287461 11.767438 6.313718 5.552126 3.968804 7.400048 3.437602 3.454705 7.777195 2.187384 7.140921 2.184452 1.092800 7.417864 8.260498 8.948757 8.629025 9.970746 9.466736 10.064953 10.876315 12.469628 11.944705 12.142563 8.119135 4.359784 8.729622 2.543317 7.701940 0.000000 0.3461008 0.1418846 0.1075584 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= 259 259 259 259 260 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13259 LenP2D= 41955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.46D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 256 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1410.59783886906 -1410.63394801334 -0.036109144283 -1410.82171221625 -0.187764202909 -1410.85590263666 -0.034190420412 -1410.90358256622 -0.047679929559 -1410.90766965539 -0.004087089169 -1410.90833679331 -0.000667137926 -1410.90840982086 -0.000073027544 -1410.90841948643 -0.000009665576 -1410.90845123332 -0.000031746884 -1410.90845128291 -0.000000049587 -1410.90845157740 -0.000000294489 -1410.90845174652 -0.000000169128 -1410.90845177126 -0.000000024735 -1410.90845177271 -0.000000001447 -1410.90845177284 -0.000000000131 -1410.90845177292 -0.000000000085 -1410.90845177289 0.000000000030 -1410.90845177 18 1.405537449290e+03 -7.280194858528e+03 2.476891917894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01069103e+00 6.03301300e-01 9.50377382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027351594 -0.035000577 0.015582062 -0.006489150 -0.003226820 -0.010067077 0.012019717 -0.005065664 -0.015052722 -0.005954684 0.006097784 0.016270491 0.005069197 -0.005364844 0.001333912 -0.001185965 -0.004483822 -0.000673001 0.002538614 -0.000507103 0.009159074 -0.006787128 0.006410651 0.005775491 0.000777881 -0.004153723 -0.013002482 0.000798785 -0.005843433 -0.014682792 -0.014046396 -0.002875168 0.003464769 0.004907876 -0.005777805 -0.015699224 0.004462326 -0.006925063 -0.004453208 -0.000478988 0.023238686 0.000113381 -0.011307017 -0.001091464 0.000712114 -0.009048902 -0.002324851 0.007023459 0.007934324 0.000428052 -0.003659102 -0.002205981 -0.001383002 0.000495771 -0.003233971 0.008286172 0.005204133 -0.000192656 0.002464281 -0.001825496 0.004033815 0.005947664 -0.000484002 -0.014025546 0.017192638 -0.006434133 0.009376822 0.002087014 -0.000923866 -0.002557676 0.004843303 -0.004514166 -0.000935337 0.003549163 0.001641312 -0.000017445 -0.001760028 0.003892447 -0.000085528 -0.004336067 0.001872486 0.000776521 0.003307789 -0.000558555 -0.001038245 0.003890110 0.002765727 0.000691950 -0.000198898 0.005145784 0.001777081 -0.002122107 0.001636625 -0.001077848 0.001933964 -0.000743354 0.000062383 0.004321885 0.009769082 0.000142018 -0.001821140 0.001035437 0.000446734 -0.001462227 -0.001173434 -0.001168979 0.000326747 -0.000736319 -0.002043721 0.002946557 0.002234150 -0.000957465 0.000731604 -0.000700526 -0.000889607 -0.001578966 0.000123109 0.002560597 -0.000701290 0.000132642 0.035000577 0.007339459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1410.92089882009 -1410.92091744203 -0.000018621934 -1410.92091682551 0.000000616517 -1410.92091769730 -0.000000871790 -1410.92091775024 -0.000000052944 -1410.92091775871 -0.000000008470 -1410.92091775906 -0.000000000350 -1410.92091775912 -0.000000000053 -1410.92091775911 0.000000000007 -1410.92091776 9 1.405055413749e+03 -7.261251745327e+03 2.467649054724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694890 -18.799266 -14.039845 -14.019244 -14.003733 -13.994683 -10.011731 -9.996527 -9.966921 -9.962072 -9.959878 -9.952893 -9.951437 -9.947308 -9.946258 -9.937514 -9.936355 -9.932294 -9.932012 -9.922394 -9.915588 -9.914901 -9.912589 -9.173924 -6.999668 -6.985945 -6.985662 -0.991506 -0.906850 -0.886334 -0.860169 -0.832209 -0.799849 -0.763656 -0.753598 -0.717424 -0.711563 -0.696375 -0.672055 -0.658921 -0.625357 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97453 1.01046 1.08683 0.92867 1.79645 1.79223 1.79892 0.22783 0.22831 0.22809 0.84287 0.78744 0.86933 0.84458 0.77338 0.91238 1.13233 0.85937 0.94395 0.91479 1.16802 1.14567 1.12175 0.32436 0.28803 0.37001 1.15920 0.83105 0.81766 0.72621 0.96032 0.96111 1.14843 0.09183 0.08469 0.37911 1.15940 0.83092 0.83351 0.72983 0.89739 0.91657 1.19768 0.04811 0.06239 0.38584 1.15954 0.83051 0.86272 0.75490 0.92650 1.12260 0.93148 -0.05626 0.27452 0.30986 1.15975 0.83031 0.89040 0.73976 1.04076 0.96613 0.92530 0.24561 -0.05066 0.20299 1.17429 0.81417 0.73319 0.63893 0.92275 0.77458 0.94949 0.07931 0.08040 0.20553 1.17430 0.81415 0.73145 0.65674 0.82658 0.91135 0.90480 0.04550 0.16166 0.16577 1.17433 0.81418 0.73168 0.63038 0.83619 0.90294 0.89273 0.04094 0.16967 0.18246 1.17434 0.81418 0.73265 0.62155 0.90003 0.80776 0.92351 0.10929 0.07790 0.20365 1.17438 0.81406 0.77029 0.31403 0.85701 0.89611 0.79877 -0.07995 0.12502 0.19305 1.17429 0.81433 0.73481 0.68443 0.81522 0.94485 0.91690 0.10499 0.22284 0.20100 1.17431 0.81388 0.75186 0.44675 0.87488 0.89238 0.85401 0.05296 -0.05398 0.05342 1.17442 0.81388 0.77153 0.36827 0.84047 0.88045 0.79474 0.21980 0.06480 0.16296 1.17435 0.81397 0.76292 0.36456 0.85747 0.89008 0.84340 -0.02751 -0.00722 0.15336 1.17442 0.81398 0.75766 0.54399 0.86558 0.91626 0.81910 0.21027 0.01323 0.16772 1.17442 0.81386 0.76652 0.34927 0.89669 0.80432 0.83419 -0.03799 0.03432 0.15898 1.17435 0.81401 0.75042 0.54909 0.90152 0.90182 0.82275 -0.01546 0.21236 0.22900 1.17438 0.81415 0.75455 0.52097 0.86438 0.91305 0.84280 0.10287 0.00529 0.19015 1.17437 0.81406 0.75394 0.54647 0.90628 0.90224 0.81289 0.04568 0.15743 0.21734 1.17444 0.81418 0.77102 0.50337 0.83806 0.94472 0.79280 0.17031 0.15269 0.17695 1.17450 0.81398 0.74983 0.64783 0.89064 0.81740 0.82565 -0.03789 0.02500 0.17755 1.17436 0.81413 0.75124 0.52530 0.94757 0.86291 0.80991 0.16657 0.01294 0.16702 0.50727 0.23431 0.51065 0.26283 0.51040 0.24566 0.51472 0.24680 0.51433 0.26581 0.50926 0.30339 0.50897 0.31429 0.51428 0.26667 0.51280 0.26197 0.50882 0.30147 0.51265 0.25950 0.51312 0.21574 0.50915 0.21627 0.51261 0.25047 0.50921 0.22542 0.51500 0.23389 0.51111 0.23092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.070145 -0.268258 -0.159615 -0.061637 -0.116373 0.049649 -0.372655 -0.392307 -0.375514 -0.364857 0.137226 -0.613665 0.139530 -0.091326 0.174609 -0.282213 0.205432 -0.339843 -0.182597 -0.330704 -0.338551 -0.084489 -0.231952 0.258418 0.226517 0.243942 0.238488 0.219856 0.187347 0.176735 0.219045 0.225238 0.189718 0.227847 0.271136 0.274576 0.236925 0.265374 0.251114 0.257979 0.00000 -2.57542665e+00 7.28061342e-01 8.60132985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5461 1.8505 2.1862 7.1453 -132.6623 -138.2646 -145.1707 3.9140 -6.1509 5.6988 6.0369 0.4346 -6.4715 3.9140 -6.1509 5.6988 -128.3304 94.8551 -40.8073 -77.4085 52.3339 -22.7292 -33.9894 26.8704 16.5011 13.7819 -8368.2394 -3284.8004 -615.3211 468.6241 -313.8789 267.3725 223.3313 -132.9677 125.5202 -2155.2062 -1637.6743 -689.2194 28.5424 -73.2533 49.9732 0 -1410.9209178 7.023E-9 4.458E-5 4.4882841,0.3230973,-4.8113814,2.9099849,-4.5730465,4.2369284 C01 [X(C17H17Cl1N4O1)] -2.5754266 0.7280613 0.860133 @ 0.000041118 -0.000057353 0.000044812 -0.000011614 -0.000130722 -0.000111215 -0.000040495 -0.000054906 0.000064564 -0.000048165 -0.000007774 0.000032734 0.000088845 0.000020369 0.000019763 -0.000016817 -0.000102867 -0.000007011 -0.000060312 0.000003920 -0.000014336 -0.000014330 0.000055339 -0.000044206 0.000030344 0.000022803 -0.000014019 0.000035301 -0.000014647 -0.000008477 -0.000036542 0.000004882 0.000002228 0.000007456 -0.000021998 -0.000045937 0.000046313 -0.000000932 -0.000023427 0.000002634 0.000219741 0.000093213 -0.000120524 -0.000039808 -0.000013092 -0.000025585 0.000018342 0.000002967 0.000089170 0.000107794 0.000006860 0.000055783 -0.000031858 0.000029633 0.000016955 -0.000042157 -0.000038779 -0.000074958 0.000017037 -0.000023139 0.000033445 0.000008443 0.000025821 -0.000090343 0.000098584 -0.000059303 0.000044417 -0.000052532 0.000037794 0.000012210 -0.000044922 0.000013810 0.000030882 -0.000035402 -0.000001674 0.000008097 -0.000000696 0.000005565 0.000013644 0.000032939 0.000008025 0.000013263 -0.000017893 0.000020562 -0.000009762 0.000002135 0.000021501 0.000002430 0.000011393 -0.000016235 -0.000009897 0.000031243 -0.000007726 0.000010031 0.000008747 0.000015569 -0.000004743 0.000008169 0.000014015 0.000000040 0.000001325 0.000022697 -0.000008530 -0.000014654 -0.000015398 -0.000011619 0.000003147 0.000002685 0.000001653 0.000011942 -0.000019224 0.000016194 -0.000016527 0.000003231 -0.000005650 -0.000002131 -0.000024806 -0.000010341 0.000001486 -0.000000046 311.6610999999998 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188249 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6610999999998 0 1 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21528.inp" -scrdir="/scratch/" chk=000188249-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 000188249 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000077 0.030822 0.010053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.477688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.6263620100 272 632 272 86 86 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6610999999998 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042659 0.000000 7.477466 4.140881 0.000000 9.894039 6.934761 2.879180 0.000000 5.203556 2.950555 2.334272 5.031334 0.000000 7.598676 2.346732 4.855214 7.396980 4.435417 0.000000 7.454852 5.191366 1.480613 2.490822 2.758515 6.230944 0.000000 8.867282 4.730239 1.482664 2.474163 3.667998 5.059189 2.462771 0.000000 8.670222 6.544052 2.467138 1.482365 4.160252 7.250525 1.539117 2.883378 0.000000 9.900428 6.191118 2.479019 1.479011 4.810296 6.283567 2.904979 1.538787 2.439545 0.000000 6.414622 2.899145 1.396960 4.272941 1.324372 3.811662 2.488686 2.535199 3.709213 3.745906 0.000000 11.115315 8.361211 4.284890 1.475117 6.409043 8.657951 3.819791 3.807896 2.462314 2.459163 5.659245 0.000000 6.950422 2.454314 2.467431 5.120895 2.502699 2.455027 3.834434 3.000446 4.820339 4.197559 1.499401 6.418212 0.000000 6.772354 1.419466 3.700215 6.407707 3.119234 1.347641 4.998534 4.128307 6.134134 5.457840 2.548569 7.746471 1.424064 0.000000 4.124057 2.486505 3.667132 6.427233 1.402275 4.204837 4.147711 4.904035 5.540116 6.124250 2.422389 7.800991 2.996614 3.025928 0.000000 7.954353 3.722584 3.007651 5.104678 3.664875 2.828019 4.396296 3.191627 4.979934 3.970519 2.554705 6.191894 1.418989 2.416805 4.228876 0.000000 4.607179 1.437260 4.408531 7.269117 2.507314 3.335790 5.179910 5.367302 6.590594 6.739724 3.054198 8.685264 3.029812 2.380140 1.430811 4.306958 0.000000 2.786958 3.762657 4.723855 7.279957 2.424676 5.423772 4.871948 6.087788 6.184277 7.174290 3.635249 8.578065 4.305796 4.353916 1.425290 5.405160 2.436455 0.000000 8.691171 4.175632 4.378656 6.330604 4.864310 2.439862 5.795443 4.351811 6.336211 5.064162 3.839422 7.325037 2.449368 2.756710 5.162744 1.411403 4.915873 6.324133 0.000000 4.103751 2.429019 5.803703 8.658910 3.783072 4.026370 6.506156 6.765333 7.927880 8.141303 4.445538 10.071668 4.314482 3.438462 2.481776 5.487102 1.404046 2.829188 5.884835 0.000000 8.509271 3.599094 5.103187 7.342911 5.136998 1.365434 6.544888 5.122869 7.318002 6.093132 4.289784 8.454885 2.791410 2.321142 5.118365 2.427055 4.487601 6.302892 1.413128 5.233505 0.000000 1.828213 4.214648 6.031536 8.658555 3.709429 5.844989 6.254203 7.334994 7.585089 8.491153 4.843157 9.971000 5.264351 4.983656 2.448981 6.360961 2.778970 1.402412 7.077061 2.419324 6.825800 0.000000 2.794387 3.734290 6.518831 9.301259 4.272697 5.289814 6.985942 7.660632 8.384101 8.949731 5.205937 10.675414 5.307270 4.653439 2.876077 6.433991 2.441701 2.467400 6.923147 1.413418 6.396525 1.410145 0.000000 6.517892 5.159099 2.102565 3.452091 2.343947 6.363909 1.100415 3.397922 2.197037 3.888248 2.569800 4.648278 4.003027 5.088572 3.613897 4.669299 4.844492 4.070409 6.070433 6.072806 6.761034 5.466520 6.352857 0.000000 7.728890 5.348872 2.130696 2.783328 3.157732 6.643941 1.109455 2.759549 2.179403 3.339229 3.027308 4.116484 4.394140 5.379102 4.468630 5.129865 5.403780 5.200277 6.485697 6.694125 7.097073 6.524042 7.199352 1.786663 0.000000 9.159869 4.900775 2.120238 2.731645 4.011003 5.529017 2.726676 1.110620 3.279782 2.165877 3.070484 4.071911 3.667280 4.562305 5.214963 4.105673 5.605920 6.404431 5.188935 6.973209 5.768629 7.617135 7.896354 3.722405 2.555282 0.000000 9.077504 4.358765 2.133088 3.430842 3.963174 4.261008 3.416467 1.100048 3.882325 2.182580 2.681537 4.628833 2.551035 3.542972 5.005021 2.538145 5.208302 6.301243 3.480379 6.564754 4.201510 7.443594 7.593376 4.222499 3.757262 1.789661 0.000000 8.917063 7.353609 3.416975 2.113486 4.797911 8.245259 2.166261 3.870823 1.105715 3.389178 4.577839 2.663272 5.807227 7.075910 6.137862 6.051151 7.283783 6.605758 7.421127 8.571363 8.378074 7.998230 8.905979 2.554314 2.466267 4.070478 4.916555 0.000000 8.568654 6.728485 2.769972 2.161959 4.299243 7.200042 2.177742 3.328878 1.121050 2.753803 3.829700 2.785124 4.777967 6.162974 5.600662 4.712545 6.691168 6.162715 6.030106 7.997051 7.127621 7.550469 8.393589 2.485357 3.096757 4.001473 4.145159 1.799210 0.000000 9.885162 6.361514 2.781839 2.164193 4.968366 6.154967 3.348820 2.181428 2.758396 1.123018 3.866876 2.786992 4.103435 5.442222 6.213401 3.546477 6.845985 7.213990 4.572175 8.220452 5.769764 8.514236 8.992226 4.140023 4.051866 3.092740 2.491961 3.766359 2.597670 0.000000 10.901691 6.799759 3.428478 2.113105 5.747498 6.732503 3.892808 2.169255 3.391517 1.105866 4.624757 2.665325 4.897522 6.039258 7.025968 4.581847 7.510006 8.147909 5.478038 8.904162 6.464120 9.435019 9.804637 4.926066 4.136209 2.465435 2.521783 4.210500 3.764400 1.801126 0.000000 11.997521 8.794375 4.880607 2.120098 7.120222 8.965997 4.604994 4.086428 3.412578 2.695093 6.256990 1.104717 6.877294 8.143140 8.506047 6.587539 9.270844 9.388578 7.603640 10.671842 8.707309 10.765365 11.377606 5.535983 4.769544 4.215961 4.779863 3.660563 3.799021 3.130076 2.424601 0.000000 11.217442 8.653868 4.595188 2.176919 6.659621 8.745655 4.247387 4.240585 2.803781 2.804394 5.884859 1.119425 6.522682 7.908089 8.011176 6.097286 8.924436 8.736905 7.168004 10.294434 8.405699 10.122786 10.859055 4.937327 4.779462 4.744353 4.932618 3.093101 2.661947 2.667187 3.101533 1.800142 0.000000 11.279463 8.979458 4.875713 2.118636 6.813700 9.486203 4.092669 4.587245 2.698119 3.408043 6.241016 1.104511 7.170720 8.488799 8.207729 7.073299 9.192151 8.858223 8.274224 10.553795 9.373989 10.258504 11.058021 4.806734 4.247140 4.711033 5.512793 2.422877 3.131166 3.801463 3.659833 1.786627 1.799463 0.000000 8.328450 4.619396 2.775128 4.393786 3.899214 3.923065 4.003519 2.928225 4.279810 3.309708 2.770244 5.340881 2.175425 3.416444 4.702346 1.095254 5.059705 5.763455 2.186010 6.294852 3.430725 6.851278 7.117334 4.331057 4.866348 3.990445 2.506292 5.359207 3.870317 2.670895 3.999960 5.787248 5.128690 6.237422 0.000000 2.929945 4.647113 4.706726 6.978150 2.621001 6.232795 4.555457 6.156480 5.740468 7.068835 3.865421 8.186343 4.775812 5.099584 2.169333 5.763367 3.425811 1.092631 6.815455 3.921604 6.990376 2.183217 3.459408 3.597735 4.931764 6.498201 6.528832 6.024798 5.675789 7.093430 8.099623 9.075866 8.314476 8.361745 5.924050 0.000000 9.562689 5.267786 5.091271 6.673540 5.797342 3.419208 6.456776 4.930656 6.778495 5.360427 4.738277 7.490060 3.449409 3.849493 6.155363 2.188185 5.973970 7.253748 1.093667 6.909635 2.180169 8.016002 7.899471 6.770880 7.211833 5.832449 4.058475 7.870782 6.362027 4.704292 5.675892 7.710160 7.203423 8.490471 2.540425 7.675992 0.000000 4.983570 2.611875 6.482655 9.341191 4.656291 3.894773 7.312487 7.278826 8.732142 8.705465 5.130613 10.766734 4.760915 3.623669 3.457132 5.867873 2.154166 3.922365 6.044290 1.093619 5.161125 3.424876 2.189770 6.982979 7.457375 7.442080 6.946144 9.428097 8.826661 8.796733 9.379316 11.290706 11.007536 11.306002 6.786015 5.014651 7.056983 0.000000 9.274196 4.436449 6.177508 8.318783 6.203844 2.090024 7.627776 6.105397 8.360013 7.012859 5.383338 9.375740 3.885728 3.292729 6.090942 3.433285 5.337381 7.225883 2.192383 5.900432 1.095366 7.622782 7.066047 7.854266 8.170627 6.724476 5.126476 9.431315 8.144212 6.652135 7.290124 9.566298 9.291698 10.330074 4.358875 7.958335 2.534860 5.666031 0.000000 2.929086 4.614456 7.608225 10.393405 5.364498 6.029715 8.069755 8.730683 9.468240 10.032770 6.287461 11.767438 6.313718 5.552125 3.968803 7.400048 3.437601 3.454705 7.777195 2.187385 7.140920 2.184453 1.092800 7.417864 8.260498 8.948757 8.629025 9.970747 9.466736 10.064953 10.876315 12.469627 11.944705 12.142563 8.119135 4.359785 8.729621 2.543317 7.701939 0.000000 C17H17ClN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.6610999999998 AuxInfo=1/0/N:12,19,16,23,20,21,9,10,7,8,18,22,13,15,17,11,14,1,6,5,4,3,2/E:(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:40ClONNN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3s5;s4;s11;s2s6s13;s5;s13;s2s15;s15;s16;s17;s6s19;s1s18;s20s22;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s16;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3461008 0.1418846 0.1075584 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= 15576 NPrTT= 79139 LenC2= 13259 LenP2D= 41955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.46D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1410.61760249897 -1410.62618269135 -0.008580192385 -1410.81434460114 -0.188161909783 -1410.84108095766 -0.026736356529 -1410.91352156058 -0.072440602916 -1410.91916604268 -0.005644482100 -1410.92060798499 -0.001441942308 -1410.92078158516 -0.000173600169 -1410.92079682251 -0.000015237352 -1410.92088862213 -0.000091799618 -1410.92088851890 0.000000103232 -1410.92088902652 -0.000000507625 -1410.92088923678 -0.000000210260 -1410.92088927981 -0.000000043027 -1410.92088928514 -0.000000005331 -1410.92088928549 -0.000000000348 -1410.92088928547 0.000000000020 -1410.92088928546 0.000000000004 -1410.92088929 18 1.405055424031e+03 -7.261251879718e+03 2.467649204391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447783. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 8.40D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.23D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.32D-01 1.14D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 7.60D-04 2.90D-03. 91 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.96D-07 2.74D-05. 15 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.12D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.04D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.967 -15.684 248.218 -11.125 -1.693 136.686 598.087 -29.709 466.780 -37.046 -16.476 262.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4430.300S 2017-10-25T22:34:19.000+02:00 -100.69489 -18.79928 -14.03983 -14.01924 -14.00371 -13.99469 -10.01173 -9.99653 -9.96693 -9.96207 -9.95988 -9.95290 -9.95143 -9.94730 -9.94625 -9.93751 -9.93636 -9.93229 -9.93201 -9.92240 -9.91559 -9.91490 -9.91259 -9.17392 -6.99967 -6.98594 -6.98566 -0.99151 -0.90685 -0.88633 -0.86017 -0.83221 -0.79985 -0.76365 -0.75360 -0.71742 -0.71156 -0.69638 -0.67206 -0.65892 -0.62536 -0.60628 -0.59633 -0.58667 -0.56875 -0.55045 -0.54337 -0.51155 -0.49275 -0.48854 -0.47171 -0.45746 -0.44752 -0.43629 -0.43127 -0.42797 -0.42165 -0.41717 -0.41640 -0.40672 -0.40124 -0.39105 -0.38389 -0.37264 -0.37026 -0.36016 -0.35414 -0.34855 -0.34185 -0.34009 -0.33070 -0.32895 -0.32036 -0.31920 -0.31506 -0.28628 -0.27564 -0.26808 -0.26193 -0.25153 -0.24273 -0.22916 -0.21324 -0.21141 -0.18344 -0.17756 -0.09568 -0.07408 -0.04875 -0.03845 -0.00882 -0.00350 0.05319 0.05905 0.06036 0.07526 0.08297 0.08512 0.09605 0.10496 0.10957 0.11706 0.11871 0.12210 0.12471 0.12915 0.13273 0.13379 0.14760 0.15393 0.15926 0.16076 0.16270 0.16366 0.17149 0.17633 0.17818 0.18399 0.19349 0.20191 0.20594 0.20755 0.21281 0.21782 0.21940 0.23248 0.23661 0.23768 0.24343 0.25016 0.26037 0.26534 0.27010 0.28028 0.28912 0.29188 0.29766 0.30766 0.31525 0.32010 0.32425 0.32494 0.32835 0.33268 0.33826 0.34314 0.34975 0.35216 0.35560 0.36392 0.37035 0.37243 0.37524 0.37929 0.38107 0.38584 0.39420 0.39890 0.40340 0.40682 0.41737 0.42485 0.42850 0.43448 0.44076 0.45621 0.46617 0.47715 0.47804 0.49463 0.50390 0.50860 0.52181 0.52875 0.53909 0.54080 0.55660 0.56889 0.57818 0.58433 0.59934 0.60284 0.61338 0.62954 0.63672 0.63772 0.65813 0.66215 0.66715 0.68336 0.70163 0.70710 0.71885 0.75267 0.75895 0.77778 0.79708 0.80178 0.80436 0.82722 0.84531 0.85759 0.86421 0.87051 0.89127 0.90468 0.91657 0.92316 0.92623 0.95074 0.96344 0.97174 0.98159 0.98817 1.00697 1.02063 1.02774 1.03733 1.05052 1.05206 1.06261 1.09733 1.10613 1.13182 1.13754 1.14244 1.14695 1.16383 1.18282 1.19069 1.20439 1.21962 1.22676 1.25085 1.25654 1.27339 1.30675 1.35318 1.42170 1.45631 1.48452 1.49996 1.50992 1.55050 1.75562 5.88318 5.91577 5.91854 8.81390 22.26930 22.34295 22.46525 22.48896 22.51676 22.55679 22.56049 22.56672 22.57776 22.58619 22.61464 22.63523 22.65207 22.66163 22.68031 22.71470 22.77169 31.50829 31.51143 31.52181 31.58805 41.55190 217.71555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.070160 -0.268200 -0.159650 -0.061525 -0.116390 0.049664 -0.372507 -0.392466 -0.375780 -0.364749 0.137189 -0.613744 0.139578 -0.091324 0.174788 -0.282065 0.205170 -0.340026 -0.182573 -0.330551 -0.338685 -0.084433 -0.231953 0.258427 0.226493 0.243977 0.238489 0.219873 0.187400 0.176722 0.219039 0.225247 0.189738 0.227865 0.271110 0.274636 0.236949 0.265345 0.251114 0.257970 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 17 18 19 20 21 22 23 Cl O N N N N C C C C C C C C C C C C C C C C C -0.070160 -0.268200 -0.159650 -0.061525 -0.116390 0.049664 0.112413 0.090001 0.031493 0.031013 0.137189 0.029106 0.139578 -0.091324 0.174788 -0.010955 0.205170 -0.065390 0.054376 -0.065206 -0.087571 -0.084433 0.026016 0.00000 -2.59354642e+00 4.48324957e-01 9.87036113e-01 3.39966925e+02 -1.56841002e+01 2.48217783e+02 -1.11251337e+01 -1.69292374e+00 1.36685943e+02 -6.2113 -3.1679 -0.0013 -0.0012 0.0010 2.0095 29.6902 36.4970 52.1023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6590 36.4955 52.0908 66.4389 77.8628 104.6803 129.2085 157.1262 175.6917 193.0051 225.9911 236.2566 251.5541 266.0867 302.4289 304.3897 321.5808 326.6047 363.7262 376.1841 385.6867 397.1569 428.5324 447.5369 463.6792 474.4445 509.1167 521.2829 562.6142 579.0650 585.6212 601.4122 633.3480 658.5712 670.4874 692.7591 706.1879 744.1086 756.2159 781.5602 808.3050 813.3304 831.0594 839.1760 857.2061 870.9443 901.8610 934.9056 939.8260 944.3002 984.8974 1002.7178 1014.7865 1047.8687 1051.6071 1061.9582 1067.3424 1071.9643 1079.2401 1094.6526 1124.3017 1140.9818 1147.7764 1152.3770 1160.9586 1185.8531 1192.6750 1214.4597 1237.1232 1242.1921 1247.2136 1275.4807 1282.7347 1290.9839 1317.0654 1329.7943 1350.5532 1354.0082 1358.3073 1371.6063 1378.2664 1397.8811 1418.7981 1431.2447 1435.9997 1454.7387 1455.1500 1460.9784 1463.5073 1469.6936 1474.7949 1481.6296 1534.1712 1549.7962 1573.5134 1577.2933 1599.2911 2824.4612 2846.9969 2867.5391 2960.6867 2975.3193 3022.9191 3032.4640 3036.5858 3080.5478 3098.5054 3101.3408 3139.0094 3145.4776 3165.1563 3174.5235 3179.3518 3185.1021 4.0362 5.8492 3.9778 5.1806 5.1064 7.1781 4.4591 3.5906 3.7942 6.3202 1.5707 2.4495 2.9668 5.8075 6.4999 3.1643 2.3257 4.6553 3.1789 6.5581 4.8540 2.2751 5.6362 3.9940 4.2245 2.7526 4.8197 4.7426 5.7319 4.2945 5.3372 4.0643 4.9486 5.0892 5.7335 6.5957 4.2237 3.6782 4.7763 3.5377 1.7156 1.3713 5.4436 1.6581 4.7964 1.4632 4.3344 1.3363 1.9908 1.5676 1.3830 2.5142 2.8631 1.6674 2.3588 1.9747 1.7047 2.4200 1.9032 2.2160 1.5456 1.6975 2.5983 2.3164 2.7001 2.6069 1.0710 2.7213 1.5169 2.1359 1.6513 2.1044 1.7582 1.4927 10.1706 1.2801 1.4473 4.6140 1.4337 1.5851 2.8546 2.6475 2.4633 1.1749 3.1503 1.3609 1.7033 1.0769 1.2036 1.1175 1.1028 1.0533 5.6876 7.2498 6.9018 9.3264 8.1850 1.0708 1.0684 1.0579 1.0698 1.0686 1.0737 1.0874 1.0898 1.1011 1.0915 1.0932 1.0877 1.0927 1.0887 1.0997 1.0928 1.0976 0.0021 0.0046 0.0064 0.0135 0.0182 0.0463 0.0439 0.0522 0.0690 0.1387 0.0473 0.0806 0.1106 0.2423 0.3503 0.1727 0.1417 0.2926 0.2478 0.5468 0.4254 0.2114 0.6098 0.4713 0.5351 0.3651 0.7360 0.7593 1.0690 0.8484 1.0784 0.8661 1.1695 1.3005 1.5186 1.8650 1.2410 1.1999 1.6093 1.2732 0.6604 0.5345 2.2151 0.6880 2.0765 0.6540 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