Gaussian 09 GINC-KIMIK2024 CBGUSER 000248719 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;s5;s6s11;s3;s4;s3;s4;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-898.inp" -scrdir="/scratch/" chk=000248719.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 000248719 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 5 6 7 13 15 8 14 16 9 11 10 12 9 23 10 24 25 26 12 27 28 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.2893 1.3812 1.3812 1.4711 1.4046 1.4065 1.4711 1.4047 1.4065 1.4649 1.4137 1.4649 1.4137 1.3433 1.0989 1.3434 1.0989 1.0932 1.0932 1.3911 1.089 1.089 1.3975 1.0886 1.3975 1.0886 1.3961 1.0893 1.3961 1.0893 1.398 1.0889 1.398 1.0889 1.3994 1.089 1.3994 1.089 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 7 7 13 8 8 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 5 12 6 6 11 3 3 17 4 4 18 3 3 19 4 4 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 11 11 11 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 5 6 13 15 15 14 16 16 9 11 11 10 12 12 9 23 23 10 24 24 7 25 25 8 26 26 12 27 27 11 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 121.8035 121.8038 121.3011 119.185 119.5108 121.302 119.1845 119.5104 119.0119 119.5837 121.4044 119.0129 119.5835 121.4036 123.5286 115.316 121.1523 123.5301 115.3156 121.1513 123.6869 114.9969 121.3139 123.6869 114.9967 121.314 118.6127 120.5575 120.8298 118.6128 120.5571 120.8301 120.0928 119.977 119.9264 120.0929 119.9775 119.9258 120.0922 119.9269 119.9798 120.0924 119.9269 119.9796 120.2146 119.8164 119.969 120.2147 119.8163 119.9689 120.2068 119.8582 119.9348 120.2069 119.8587 119.9343 119.8795 120.0945 120.0259 119.8794 120.0948 120.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 13 13 15 15 7 7 15 15 7 7 13 13 14 14 16 16 8 8 16 16 8 8 14 14 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 23 23 4 4 24 24 5 5 27 27 3 3 29 29 4 4 30 30 3 3 31 31 4 4 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 5 5 6 6 7 7 7 7 13 13 13 13 15 15 15 15 8 8 8 8 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 9 11 10 12 9 23 9 23 17 29 17 29 19 31 19 31 10 24 10 24 18 30 18 30 20 32 20 32 7 25 7 25 12 27 12 27 8 26 8 26 11 28 11 28 5 25 5 25 6 26 6 26 6 28 6 28 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 -0.0055 -179.959 -0.0078 -179.9571 -0.0047 41.2701 -139.3589 -139.377 39.994 179.6355 0.3438 0.2847 -179.0071 179.9846 0.3647 -0.6507 179.7294 41.2356 -139.3904 -139.4117 39.9623 179.6359 0.3449 0.2853 -179.0058 179.9843 0.3641 -0.6512 179.7286 -0.1379 179.3049 179.9119 -0.6453 0.031 -179.9528 179.9809 -0.0029 -0.0166 179.4261 -179.9681 -0.5254 0.0279 -179.9554 179.9792 -0.0041 179.6823 0.2734 0.3467 -179.0622 179.6825 0.2737 0.3437 -179.065 -0.0403 179.943 179.9434 -0.0733 0.192 -179.764 179.4841 -0.4719 0.1917 -179.7641 179.4831 -0.4726 0.5416 -179.6086 -179.8387 0.0111 0.5418 -179.6084 -179.8382 0.0116 -0.3051 179.8439 179.6509 -0.2001 -0.3051 179.8443 179.6506 -0.2 -0.0625 179.7887 -179.9122 -0.061 -0.0624 179.7883 -179.9121 -0.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10014 LenP2D= 31681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.92D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.01149 0.01179 0.01231 0.01650 0.01739 0.01745 0.01764 0.01910 0.01918 0.01989 0.02014 0.02028 0.02041 0.02044 0.02065 0.02067 0.02074 0.02075 0.02077 0.02093 0.02101 0.02102 0.02105 0.02112 0.02113 0.02116 0.02118 0.02120 0.02122 0.02135 0.02249 0.02383 0.02819 0.02838 0.14507 0.15698 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16018 0.16235 0.19992 0.21990 0.22000 0.22000 0.22000 0.22000 0.22001 0.22246 0.22464 0.22802 0.23466 0.23486 0.25000 0.25000 0.25000 0.25058 0.27201 0.33004 0.33806 0.33876 0.34444 0.34549 0.34858 0.34890 0.34914 0.34924 0.34929 0.34932 0.34939 0.34944 0.34976 0.35002 0.35014 0.35307 0.35613 0.36360 0.36483 0.37253 0.41195 0.41419 0.41472 0.41595 0.41706 0.43654 0.45005 0.45203 0.45336 0.45615 0.45906 0.46019 0.46159 0.46172 0.47440 0.49669 0.55809 0.56461 0.58070 RFO step: Lambda=-4.55105436D-07. 1 2 3 0.00223730 0.00000232 0.00000000 0.00000142 0.00000024 0.00000024 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 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 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 2.55989 2.63300 2.63300 2.77419 2.69731 2.69492 2.77419 2.69731 2.69492 2.76569 2.69460 2.76569 2.69460 2.59275 2.07582 2.59275 2.07582 2.07591 2.07591 2.64216 2.06999 2.06999 2.66028 2.07049 2.66028 2.07049 2.66473 2.07289 2.66473 2.07289 2.67840 2.07101 2.67840 2.07101 2.67236 2.07032 2.67236 2.07032 2.07035 2.07035 2.10165 2.10165 2.15626 2.06802 2.05891 2.15626 2.06802 2.05891 2.05198 2.11074 2.12046 2.05198 2.11074 2.12046 2.21814 2.03725 2.02779 2.21814 2.03725 2.02780 2.16129 2.01425 2.10765 2.16129 2.01425 2.10765 2.07080 2.09459 2.11780 2.07080 2.09459 2.11780 2.10911 2.09365 2.08042 2.10911 2.09365 2.08042 2.11559 2.07506 2.09253 2.11559 2.07506 2.09253 2.10174 2.09079 2.09066 2.10174 2.09078 2.09066 2.09518 2.09224 2.09576 2.09518 2.09224 2.09576 2.08583 2.09755 2.09981 2.08583 2.09755 2.09981 -0.00011 3.14155 0.00012 -3.14159 0.00014 -0.00003 3.14154 3.14148 -0.00014 3.14146 -0.00019 -0.00004 3.14149 -3.14153 0.00020 -0.00002 -3.14147 -0.00016 3.14139 3.14136 -0.00026 3.14148 -0.00019 -0.00005 3.14147 -3.14154 0.00019 -0.00001 -3.14147 0.00056 -3.14086 -3.14121 0.00056 -0.00017 3.14151 -3.14159 0.00009 0.00054 -3.14087 -3.14120 0.00058 -0.00020 3.14149 3.14155 0.00005 -3.14140 0.00001 0.00023 -3.14156 -3.14145 -0.00004 0.00018 3.14158 0.00021 -3.14148 -3.14148 0.00002 0.00003 -3.14140 -3.14150 0.00025 0.00003 -3.14141 -3.14149 0.00026 0.00010 -3.14143 3.14155 0.00003 0.00009 -3.14143 3.14154 0.00002 0.00004 -3.14137 3.14148 0.00006 0.00005 -3.14137 3.14149 0.00007 -0.00011 3.14131 3.14142 -0.00035 -0.00011 3.14132 3.14141 -0.00035 -0.00021 0.00023 0.00023 -0.00008 -0.00001 0.00002 -0.00008 -0.00001 0.00002 -0.00002 -0.00012 -0.00002 -0.00012 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00008 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00057 0.00039 0.00039 0.00014 0.00006 -0.00006 0.00014 0.00006 -0.00006 -0.00007 -0.00023 -0.00007 -0.00023 0.00015 -0.00005 0.00014 -0.00005 -0.00002 -0.00002 0.00024 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00026 -0.00004 0.00030 -0.00026 -0.00004 0.00030 0.00003 0.00015 -0.00018 0.00003 0.00015 -0.00018 -0.00010 0.00015 -0.00005 -0.00010 0.00015 -0.00005 0.00000 0.00009 -0.00009 0.00000 0.00009 -0.00009 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 -0.00001 0.00008 -0.00006 -0.00001 0.00008 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00007 0.00003 0.00003 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-0.00029 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00023 0.00001 -0.00025 0.00001 -0.00023 -0.00123 -0.00109 -0.00117 -0.00103 -0.00009 -0.00012 -0.00015 -0.00017 0.00016 -0.00010 0.00021 -0.00005 -0.00125 -0.00112 -0.00120 -0.00107 -0.00010 -0.00013 -0.00015 -0.00018 0.00017 -0.00010 0.00022 -0.00005 -0.00092 -0.00113 -0.00065 -0.00087 0.00027 0.00002 0.00000 -0.00025 -0.00087 -0.00109 -0.00063 -0.00085 0.00026 0.00000 0.00000 -0.00025 -0.00014 0.00009 -0.00028 -0.00005 -0.00015 0.00008 -0.00028 -0.00005 -0.00027 -0.00001 -0.00001 0.00025 0.00002 -0.00016 0.00005 -0.00013 0.00003 -0.00016 0.00006 -0.00013 -0.00016 -0.00010 0.00011 0.00017 -0.00016 -0.00010 0.00011 0.00017 0.00003 -0.00008 0.00022 0.00010 0.00003 -0.00008 0.00022 0.00010 0.00003 0.00015 -0.00003 0.00009 0.00003 0.00015 -0.00003 0.00009 2.55900 2.63390 2.63390 2.77404 2.69732 2.69494 2.77404 2.69732 2.69494 2.76556 2.69408 2.76556 2.69408 2.59289 2.07583 2.59289 2.07583 2.07591 2.07591 2.64257 2.06999 2.06999 2.66030 2.07052 2.66030 2.07052 2.66477 2.07288 2.66477 2.07288 2.67843 2.07100 2.67843 2.07100 2.67234 2.07033 2.67234 2.07033 2.07036 2.07036 2.10181 2.10181 2.15627 2.06800 2.05892 2.15627 2.06800 2.05892 2.05181 2.11039 2.12099 2.05181 2.11039 2.12099 2.21811 2.03744 2.02763 2.21811 2.03744 2.02763 2.16133 2.01439 2.10746 2.16133 2.01439 2.10746 2.07098 2.09469 2.11751 2.07098 2.09469 2.11751 2.10907 2.09365 2.08046 2.10908 2.09365 2.08046 2.11561 2.07507 2.09251 2.11561 2.07507 2.09251 2.10177 2.09071 2.09070 2.10177 2.09071 2.09070 2.09517 2.09230 2.09572 2.09517 2.09230 2.09572 2.08583 2.09763 2.09973 2.08583 2.09763 2.09973 0.00012 3.14155 -0.00013 -3.14158 -0.00009 -0.00126 3.14045 3.14031 -0.00118 3.14137 -0.00031 -0.00019 3.14132 -3.14137 0.00010 0.00019 -3.14152 -0.00142 3.14027 3.14016 -0.00133 3.14139 -0.00031 -0.00020 3.14129 -3.14138 0.00009 0.00021 -3.14152 -0.00036 3.14119 3.14132 -0.00031 0.00010 3.14153 -3.14159 -0.00016 -0.00033 3.14122 3.14136 -0.00027 0.00006 3.14149 3.14155 -0.00020 -3.14154 0.00009 -0.00005 3.14158 3.14159 0.00004 -0.00010 3.14154 -0.00007 -3.14149 -3.14149 0.00027 0.00006 -3.14156 -3.14145 0.00012 0.00006 -3.14157 -3.14143 0.00013 -0.00006 -3.14152 -3.14153 0.00020 -0.00007 -3.14153 -3.14154 0.00019 0.00008 -3.14146 -3.14149 0.00016 0.00008 -3.14146 -3.14147 0.00017 -0.00008 3.14146 3.14138 -0.00027 -0.00007 3.14147 3.14138 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000034 0.009098 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.183269e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 5 6 7 13 15 8 14 16 9 11 10 12 9 23 10 24 25 26 12 27 28 17 29 18 30 19 31 20 32 21 33 22 34 21 35 22 36 37 38 1.3546 1.3933 1.3933 1.468 1.4274 1.4261 1.468 1.4274 1.4261 1.4635 1.4259 1.4635 1.4259 1.372 1.0985 1.372 1.0985 1.0985 1.0985 1.3982 1.0954 1.0954 1.4078 1.0957 1.4078 1.0957 1.4101 1.0969 1.4101 1.0969 1.4173 1.0959 1.4173 1.0959 1.4141 1.0956 1.4141 1.0956 1.0956 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 1 7 7 13 8 8 14 1 1 9 2 2 10 3 3 9 4 4 10 5 5 7 6 6 8 5 5 12 6 6 11 3 3 17 4 4 18 3 3 19 4 4 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 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 11 11 11 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 5 6 13 15 15 14 16 16 9 11 11 10 12 12 9 23 23 10 24 24 7 25 25 8 26 26 12 27 27 11 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 21 35 35 22 36 36 19 37 37 20 38 38 120.4156 120.4156 123.5446 118.4886 117.9668 123.5445 118.4886 117.9669 117.57 120.9363 121.4937 117.57 120.9363 121.4937 127.0902 116.7258 116.184 127.0901 116.7258 116.1841 123.8329 115.4079 120.7592 123.8329 115.4079 120.7592 118.6481 120.011 121.3409 118.6481 120.011 121.3409 120.8431 119.9576 119.1993 120.8431 119.9576 119.1993 121.2146 118.8921 119.8933 121.2146 118.8921 119.8933 120.421 119.7932 119.7859 120.421 119.7932 119.7859 120.0452 119.8768 120.0781 120.0452 119.8768 120.0781 119.5093 120.1805 120.3102 119.5093 120.1805 120.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 1 1 13 13 15 15 7 7 15 15 7 7 13 13 14 14 16 16 8 8 16 16 8 8 14 14 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 3 3 23 23 4 4 24 24 5 5 27 27 3 3 29 29 4 4 30 30 3 3 31 31 4 4 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 5 5 6 6 7 7 7 7 13 13 13 13 15 15 15 15 8 8 8 8 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 9 11 10 12 9 23 9 23 17 29 17 29 19 31 19 31 10 24 10 24 18 30 18 30 20 32 20 32 7 25 7 25 12 27 12 27 8 26 8 26 11 28 11 28 5 25 5 25 6 26 6 26 6 28 6 28 21 33 21 33 22 34 22 34 21 35 21 35 22 36 22 36 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 -0.0061 179.9973 0.007 -180.0 0.0083 -0.0015 179.9967 179.9936 -0.0082 179.9926 -0.0107 -0.0025 179.9942 -179.9965 0.0115 -0.0012 -179.9932 -0.0094 179.9886 179.9869 -0.015 179.9937 -0.0106 -0.0027 179.993 -179.9973 0.0107 -0.0007 -179.9928 0.0318 180.0421 180.022 0.0323 -0.01 179.9951 -179.9998 0.0052 0.031 180.0413 180.0227 0.033 -0.0112 179.9943 179.9974 0.0028 -179.9889 0.0003 0.0129 180.0021 180.0083 -0.0026 0.0102 179.9994 0.0118 -179.9937 -179.9933 0.0012 0.0018 -179.9892 -179.9949 0.0141 0.0016 -179.9897 -179.9941 0.0146 0.0055 -179.9905 -180.0025 0.0015 0.0051 -179.9906 -180.0029 0.0014 0.0025 -179.9875 -180.0064 0.0035 0.0028 -179.9875 -180.0059 0.0038 -0.0062 179.9838 179.9898 -0.0202 -0.0061 179.9842 179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 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4.338001 10.021100 0.000000 1.393322 2.384846 3.890380 6.545812 0.000000 2.384847 1.393322 6.545814 3.890379 2.765426 0.000000 2.873901 4.228413 1.468040 8.562802 2.502079 5.089157 0.000000 4.228412 2.873901 8.562803 1.468040 5.089156 2.502078 7.101660 0.000000 2.443540 3.698279 2.543026 7.967180 1.463539 4.227785 1.372022 6.502541 0.000000 3.698280 2.443540 7.967181 2.543024 4.227785 1.463539 6.502541 1.372022 5.688895 0.000000 2.453025 2.812711 5.064056 6.297290 1.425922 2.428949 3.792569 4.930813 2.521031 3.782810 0.000000 2.812712 2.453025 6.297291 5.064055 2.428949 1.425922 4.930813 3.792570 3.782810 2.521032 1.398171 0.000000 5.319912 6.659118 1.427353 10.986948 4.548875 7.310407 2.551131 9.518942 3.085671 8.768841 5.449448 6.801062 0.000000 6.659115 5.319909 10.986945 1.427352 7.310402 4.548870 9.518938 2.551129 8.768836 3.085667 6.801057 5.449444 11.842577 0.000000 5.108345 6.414170 1.426090 10.646189 4.981425 7.451918 2.487179 9.223150 3.790401 8.806562 6.274306 7.409241 2.445452 11.726873 0.000000 6.414171 5.108347 10.646191 1.426090 7.451919 4.981426 9.223152 2.487180 8.806563 3.790400 7.409242 6.274306 11.726877 2.445453 11.107326 0.000000 6.669918 8.018682 2.465662 12.354648 5.952626 8.710793 3.831335 10.887625 4.490491 10.166817 6.846849 8.205333 1.407760 13.235504 2.818335 13.053231 0.000000 8.018679 6.669915 12.354646 2.465662 8.710789 5.952622 10.887622 3.831333 10.166813 4.490487 8.205329 6.846844 13.235504 1.407760 13.053227 2.818335 14.624922 0.000000 6.506297 7.820064 2.471132 12.055747 6.293299 8.833393 3.793989 10.633240 5.005309 10.202716 7.523612 8.719583 2.826777 13.135183 1.410116 12.502607 2.446065 14.463191 0.000000 7.820065 6.506298 12.055750 2.471132 8.833393 6.293299 10.633242 3.793988 10.202717 5.005308 8.719583 7.523612 13.135188 2.826777 12.502607 1.410116 14.463195 2.446065 13.894141 0.000000 7.185620 8.535761 2.857224 12.852489 6.708873 9.398991 4.324238 11.400721 5.293561 10.824153 7.776003 9.076038 2.451794 13.841066 2.446443 13.417456 1.417349 15.204270 1.414150 14.822620 0.000000 8.535760 7.185619 12.852489 2.857224 9.398989 6.708871 11.400721 4.324237 10.824151 5.293558 9.076035 7.776000 13.841068 2.451794 13.417455 2.446443 15.204273 1.417349 14.822619 1.414150 15.669211 0.000000 2.476053 3.759999 2.193681 8.002703 2.681468 4.851359 1.098476 6.571296 2.102179 6.167991 4.099922 5.007338 3.504141 9.070616 2.656261 8.526843 4.659293 10.399591 4.064979 9.932130 4.890632 10.795054 0.000000 3.759999 2.476053 8.002704 2.193681 4.851360 2.681469 6.571297 1.098476 6.167991 2.102180 5.007339 4.099923 9.070619 3.504140 8.526841 2.656262 10.399594 4.659292 9.932128 4.064979 10.795055 4.890632 5.910631 0.000000 3.408268 4.553189 2.828304 8.685071 2.174472 4.830803 2.151944 7.239983 1.098525 6.283858 2.689092 4.079142 2.824806 9.363077 4.229248 9.624283 4.194380 10.770453 5.248067 11.001579 5.239956 11.527963 3.094074 7.024632 0.000000 4.553190 3.408269 8.685073 2.828302 4.830804 2.174473 7.239984 2.151944 6.283859 1.098526 4.079143 2.689093 9.363083 2.824800 9.624284 4.229246 10.770459 4.194373 11.001580 5.248063 11.527967 5.239950 7.024632 3.094075 6.728920 0.000000 3.439733 3.907604 5.186708 7.234093 2.189887 3.437052 4.124581 5.918935 2.754681 4.693056 1.095394 2.178985 5.278214 7.609991 6.517103 8.405908 6.622714 8.998522 7.650336 9.684332 7.701803 9.953938 4.673720 6.069832 2.461857 4.810040 0.000000 3.907605 3.439733 7.234095 5.186707 3.437052 2.189887 5.918935 4.124581 4.693055 2.754681 2.178985 1.095394 7.609995 5.278209 8.405908 6.517103 8.998527 6.622709 9.684333 7.650335 9.953942 7.701799 6.069831 4.673721 4.810039 2.461859 2.537664 0.000000 5.228482 6.507300 2.190817 10.762098 4.218832 6.959634 2.799167 9.301298 2.809472 8.421402 4.869342 6.261049 1.095657 11.506673 3.444664 11.615637 2.164992 12.911841 3.922340 13.012186 3.438291 13.616898 3.879071 8.973888 2.181949 8.905625 4.515200 6.964312 0.000000 6.507294 5.228477 10.762093 2.190817 6.959628 4.218825 9.301292 2.799164 8.421395 2.809466 6.261042 4.869334 11.506670 1.095657 11.615630 3.444664 12.911839 2.164992 13.012179 3.922340 13.616894 3.438291 8.973882 3.879068 8.905617 2.181941 6.964305 4.515193 11.078925 0.000000 4.817825 6.033140 2.179131 10.114530 4.995549 7.202559 2.676718 8.734945 4.048421 8.471773 6.380557 7.370391 3.438910 11.274450 1.096925 10.456231 3.915259 12.557963 2.175654 11.831845 3.439848 12.820760 2.374307 7.948406 4.720063 9.369356 6.797090 8.420482 4.352626 11.260475 0.000000 6.033144 4.817828 10.114535 2.179131 7.202562 4.995552 8.734950 2.676720 8.471776 4.048422 7.370394 6.380559 11.274456 3.438911 10.456233 1.096925 12.557968 3.915259 11.831847 2.175654 12.820763 3.439848 7.948409 2.374309 9.369358 4.720063 8.420484 6.797092 11.260484 4.352627 9.734975 0.000000 7.478428 8.808556 3.455684 13.122587 6.621930 9.384855 4.719113 11.655127 5.167825 10.848271 7.354364 8.743379 2.171638 13.932198 3.914268 13.890763 1.095933 15.332557 3.439062 15.297927 2.180183 15.979364 5.629870 11.234771 4.665409 11.374402 6.977532 9.448231 2.486818 13.541116 5.011192 13.446070 0.000000 8.808552 7.478424 13.122584 3.455684 9.384850 6.621924 11.655123 4.719111 10.848266 5.167819 8.743372 7.354358 13.932197 2.171638 13.890758 3.914268 15.332556 1.095933 15.297922 3.439062 15.979361 2.180184 11.234767 5.629868 11.374395 4.665400 9.448224 6.977524 13.541116 2.486818 13.446064 5.011192 15.992306 0.000000 7.212562 8.479893 3.459736 12.613101 7.155194 9.581035 4.661062 11.224327 5.945203 10.902501 8.443510 9.582251 3.922337 13.756689 2.174352 12.953584 3.441205 15.051628 1.095566 14.324150 2.180145 15.322988 4.736694 10.450392 6.277268 11.755504 8.641793 10.579992 5.017906 13.705104 2.502550 12.214037 4.347335 15.927447 0.000000 8.479895 7.212564 12.613105 3.459736 9.581037 7.155194 11.224331 4.661063 10.902504 5.945202 9.582251 8.443510 13.756695 3.922337 12.953587 2.174352 15.051633 3.441205 14.324152 1.095566 15.322991 2.180145 10.450396 4.736695 11.755505 6.277265 10.579992 8.641792 13.705112 5.017906 12.214038 2.502550 15.927453 4.347335 14.681082 0.000000 8.279456 9.628635 3.952804 13.941322 7.796723 10.493469 5.419753 12.491539 6.372661 11.919632 8.839439 10.152507 3.443471 14.935898 3.440782 14.489605 2.184140 16.297846 2.182647 15.892738 1.095583 16.753373 5.965074 11.874502 6.263798 12.619502 8.721124 11.014520 4.339407 14.711679 4.346719 13.875391 2.512546 17.074858 2.516147 16.376265 0.000000 9.628634 8.279455 13.941323 3.952803 10.493467 7.796721 12.491539 5.419752 11.919630 6.372657 10.152504 8.839436 14.935900 3.443471 14.489604 3.440781 16.297848 2.184141 15.892737 2.182647 16.753374 1.095583 11.874502 5.965074 12.619498 6.263792 11.014516 8.721119 14.711684 4.339407 13.875389 4.346719 17.074861 2.512546 16.376262 2.516146 17.835947 0.000000 1.1444528 0.0700231 0.0659858 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 9920 LenP2D= 31471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.78D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.677866886416 -879.767910593369 -0.090043706953 -879.892838475138 -0.124927881770 -879.244690193769 0.648148281370 -879.891293565599 -0.646603371830 -879.959961759071 -0.068668193472 -879.961384169358 -0.001422410287 -879.961440283524 -0.000056114166 -879.961517135459 -0.000076851936 -879.961521804155 -0.000004668696 -879.961590727897 -0.000068923742 -879.961590803362 -0.000000075465 -879.961590916219 -0.000000112857 -879.961591003007 -0.000000086788 -879.961591013590 -0.000000010583 -879.961591013935 -0.000000000345 -879.961591013983 -0.000000000048 -879.961591014003 -0.000000000020 -879.961591014 18 8.763707229761e+02 -4.867524930671e+03 1.699546096006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95875625e-04 -1.23652544e+00 2.48618178e-04 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 7 7 6 6 6 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 -0.054978889 0.013768180 0.000229674 0.054982844 0.013767057 -0.000218698 0.014232726 0.000443678 -0.000085833 -0.014239153 0.000447932 0.000089513 -0.004565948 -0.009833451 0.000424231 0.004569188 -0.009835159 -0.000423670 -0.016505869 0.020800156 -0.000791147 0.016509037 0.020795383 0.000827312 0.022281416 -0.013450896 0.002807117 -0.022282595 -0.013437782 -0.002841836 -0.005986472 -0.003585840 -0.000036330 0.005985724 -0.003585643 0.000020747 -0.001327903 -0.007574027 0.002916499 0.001333293 -0.007567961 -0.002929228 0.000746751 0.007091462 -0.001654923 -0.000746797 0.007082862 0.001664296 -0.004064364 -0.007956085 0.005934596 0.004057868 -0.007949465 -0.005949663 -0.004084433 0.007493394 -0.006710821 0.004089684 0.007481896 0.006722103 -0.011131876 0.000979925 -0.000626283 0.011130560 0.000980873 0.000629841 0.005341245 -0.003771678 -0.002914810 -0.005340750 -0.003777945 0.002905272 -0.003562832 -0.001867602 -0.000587722 0.003561283 -0.001868803 0.000597092 -0.002866853 -0.003486086 0.000027314 0.002866069 -0.003486536 -0.000025636 0.002819077 -0.002410992 0.003248426 -0.002818855 -0.002406778 -0.003253264 0.003205517 0.002537289 -0.002188709 -0.003206921 0.002535262 0.002193974 -0.002745741 -0.002717637 0.002933766 0.002744738 -0.002712313 -0.002937960 -0.002167859 0.003055135 -0.002726610 0.002167059 0.003050643 0.002730758 -0.005098056 0.000485957 0.000154838 0.005098083 0.000485596 -0.000154227 0.054982844 0.009962476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.978924073998 -879.979067373577 -0.000143299579 -879.979067033337 0.000000340240 -879.979131665039 -0.000064631702 -879.979130144044 0.000001520994 -879.979132200493 -0.000002056448 -879.979132198028 0.000000002465 -879.979132205712 -0.000000007684 -879.979132206164 -0.000000000453 -879.979132206191 -0.000000000026 -879.979132206220 -0.000000000030 -879.979132206 11 8.753988673032e+02 -4.837283809080e+03 1.684995997590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.16003 0.82991 0.90877 0.82333 0.89644 1.11511 0.81629 0.04147 0.26695 0.27612 1.16003 0.82991 0.90877 0.82333 0.89645 1.11510 0.81629 0.04149 0.26694 0.27612 1.17438 0.81393 0.75835 0.41651 0.91170 0.91946 0.76666 -0.15498 -0.30118 0.21341 1.17438 0.81393 0.75835 0.41651 0.91171 0.91946 0.76666 -0.15498 -0.30119 0.21341 1.17441 0.81389 0.77089 0.38532 0.92465 0.87597 0.76798 -0.08211 -0.01103 0.21700 1.17441 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0.000006860 0.000003894 -0.000006643 -0.000006837 0.000003897 0.000006647 -0.000003545 -0.000004364 0.000006546 0.000003546 -0.000004310 -0.000006591 0.000003285 0.000005086 -0.000009799 -0.000003297 0.000005010 0.000009817 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;s5;s6s11;s3;s4;s3;s4;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248719 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;s5;s6s11;s3;s4;s3;s4;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1518.inp" -scrdir="/scratch/" chk=000248719-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 000248719 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 14 14 12 12 12 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 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 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 2 2 0 0 0 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 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| 0.000352 0.000080 0.003086 0.001352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.346758e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.9097696149 252 592 252 75 75 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 38 38 38 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;s5;s6s11;s3;s4;s3;s4;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.354637 0.000000 4.338003 5.691504 0.000000 5.691502 4.338001 10.021101 0.000000 1.393322 2.384846 3.890380 6.545812 0.000000 2.384847 1.393322 6.545814 3.890379 2.765426 0.000000 2.873901 4.228413 1.468041 8.562802 2.502078 5.089157 0.000000 4.228412 2.873900 8.562803 1.468040 5.089156 2.502078 7.101660 0.000000 2.443541 3.698280 2.543026 7.967180 1.463539 4.227785 1.372022 6.502541 0.000000 3.698280 2.443540 7.967181 2.543024 4.227785 1.463539 6.502542 1.372022 5.688895 0.000000 2.453026 2.812712 5.064056 6.297290 1.425922 2.428949 3.792569 4.930813 2.521032 3.782810 0.000000 2.812713 2.453026 6.297292 5.064055 2.428949 1.425922 4.930813 3.792570 3.782810 2.521032 1.398171 0.000000 5.319913 6.659119 1.427352 10.986948 4.548875 7.310407 2.551131 9.518942 3.085671 8.768841 5.449448 6.801062 0.000000 6.659115 5.319909 10.986945 1.427352 7.310402 4.548870 9.518939 2.551129 8.768837 3.085667 6.801058 5.449444 11.842578 0.000000 5.108345 6.414171 1.426091 10.646189 4.981425 7.451919 2.487180 9.223150 3.790401 8.806562 6.274306 7.409242 2.445453 11.726873 0.000000 6.414171 5.108346 10.646192 1.426091 7.451919 4.981426 9.223152 2.487180 8.806563 3.790400 7.409242 6.274307 11.726878 2.445453 11.107326 0.000000 6.669919 8.018683 2.465662 12.354648 5.952627 8.710794 3.831335 10.887625 4.490491 10.166818 6.846850 8.205334 1.407760 13.235504 2.818336 13.053231 0.000000 8.018679 6.669915 12.354646 2.465661 8.710789 5.952622 10.887622 3.831333 10.166813 4.490486 8.205328 6.846844 13.235504 1.407760 13.053227 2.818335 14.624922 0.000000 6.506297 7.820065 2.471132 12.055747 6.293299 8.833393 3.793988 10.633239 5.005309 10.202716 7.523612 8.719583 2.826777 13.135184 1.410116 12.502607 2.446065 14.463191 0.000000 7.820066 6.506298 12.055751 2.471133 8.833393 6.293299 10.633242 3.793989 10.202717 5.005308 8.719583 7.523612 13.135189 2.826777 12.502607 1.410116 14.463196 2.446065 13.894141 0.000000 7.185620 8.535762 2.857224 12.852489 6.708874 9.398992 4.324239 11.400721 5.293561 10.824153 7.776003 9.076038 2.451794 13.841066 2.446443 13.417457 1.417350 15.204271 1.414149 14.822621 0.000000 8.535760 7.185619 12.852489 2.857224 9.398989 6.708871 11.400721 4.324238 10.824151 5.293558 9.076035 7.776000 13.841068 2.451793 13.417455 2.446443 15.204273 1.417349 14.822619 1.414150 15.669212 0.000000 2.476053 3.760000 2.193682 8.002703 2.681468 4.851360 1.098476 6.571296 2.102180 6.167991 4.099922 5.007339 3.504142 9.070616 2.656261 8.526843 4.659293 10.399591 4.064978 9.932131 4.890632 10.795055 0.000000 3.760000 2.476054 8.002705 2.193681 4.851360 2.681470 6.571298 1.098475 6.167992 2.102180 5.007339 4.099924 9.070620 3.504140 8.526841 2.656262 10.399594 4.659292 9.932129 4.064979 10.795055 4.890632 5.910632 0.000000 3.408268 4.553189 2.828303 8.685071 2.174473 4.830803 2.151944 7.239983 1.098525 6.283858 2.689092 4.079142 2.824806 9.363077 4.229248 9.624284 4.194380 10.770453 5.248066 11.001579 5.239956 11.527963 3.094074 7.024632 0.000000 4.553190 3.408268 8.685073 2.828301 4.830804 2.174472 7.239984 2.151944 6.283859 1.098525 4.079143 2.689093 9.363082 2.824800 9.624283 4.229246 10.770459 4.194373 11.001579 5.248064 11.527967 5.239950 7.024632 3.094075 6.728920 0.000000 3.439733 3.907605 5.186707 7.234094 2.189887 3.437053 4.124580 5.918936 2.754681 4.693057 1.095394 2.178986 5.278213 7.609991 6.517103 8.405909 6.622714 8.998522 7.650336 9.684333 7.701803 9.953939 4.673720 6.069833 2.461857 4.810041 0.000000 3.907605 3.439732 7.234094 5.186707 3.437052 2.189887 5.918935 4.124582 4.693055 2.754682 2.178985 1.095393 7.609995 5.278210 8.405907 6.517103 8.998527 6.622709 9.684332 7.650336 9.953942 7.701799 6.069831 4.673722 4.810039 2.461859 2.537664 0.000000 5.228482 6.507300 2.190817 10.762098 4.218832 6.959634 2.799166 9.301297 2.809471 8.421402 4.869341 6.261048 1.095657 11.506673 3.444664 11.615636 2.164992 12.911841 3.922340 13.012186 3.438291 13.616898 3.879071 8.973888 2.181949 8.905624 4.515199 6.964311 0.000000 6.507294 5.228477 10.762093 2.190817 6.959628 4.218825 9.301292 2.799164 8.421396 2.809466 6.261042 4.869335 11.506671 1.095656 11.615630 3.444664 12.911839 2.164992 13.012179 3.922340 13.616894 3.438290 8.973882 3.879068 8.905617 2.181941 6.964306 4.515194 11.078925 0.000000 4.817825 6.033141 2.179131 10.114531 4.995550 7.202560 2.676719 8.734945 4.048421 8.471773 6.380557 7.370391 3.438911 11.274450 1.096925 10.456231 3.915260 12.557963 2.175654 11.831846 3.439848 12.820760 2.374307 7.948406 4.720063 9.369356 6.797090 8.420482 4.352627 11.260476 0.000000 6.033144 4.817828 10.114535 2.179132 7.202562 4.995552 8.734950 2.676720 8.471776 4.048422 7.370394 6.380560 11.274456 3.438911 10.456233 1.096926 12.557969 3.915259 11.831847 2.175655 12.820763 3.439848 7.948410 2.374308 9.369358 4.720063 8.420485 6.797092 11.260484 4.352627 9.734975 0.000000 7.478428 8.808556 3.455684 13.122587 6.621930 9.384856 4.719113 11.655127 5.167824 10.848271 7.354365 8.743379 2.171638 13.932198 3.914269 13.890764 1.095932 15.332557 3.439062 15.297927 2.180184 15.979364 5.629870 11.234771 4.665408 11.374402 6.977531 9.448230 2.486818 13.541116 5.011192 13.446071 0.000000 8.808552 7.478424 13.122584 3.455684 9.384850 6.621924 11.655123 4.719112 10.848266 5.167819 8.743372 7.354358 13.932197 2.171638 13.890759 3.914268 15.332557 1.095933 15.297922 3.439062 15.979361 2.180183 11.234767 5.629868 11.374395 4.665401 9.448224 6.977525 13.541116 2.486818 13.446064 5.011192 15.992306 0.000000 7.212562 8.479893 3.459736 12.613101 7.155194 9.581036 4.661062 11.224326 5.945202 10.902501 8.443510 9.582251 3.922337 13.756689 2.174352 12.953584 3.441206 15.051627 1.095567 14.324150 2.180145 15.322988 4.736693 10.450392 6.277267 11.755504 8.641792 10.579991 5.017906 13.705104 2.502549 12.214037 4.347335 15.927447 0.000000 8.479895 7.212564 12.613106 3.459736 9.581037 7.155194 11.224331 4.661063 10.902504 5.945201 9.582251 8.443511 13.756695 3.922336 12.953587 2.174352 15.051634 3.441205 14.324152 1.095565 15.322992 2.180145 10.450396 4.736695 11.755505 6.277264 10.579992 8.641792 13.705112 5.017905 12.214039 2.502550 15.927454 4.347335 14.681082 0.000000 8.279456 9.628636 3.952804 13.941322 7.796724 10.493469 5.419753 12.491539 6.372660 11.919632 8.839439 10.152507 3.443471 14.935898 3.440782 14.489606 2.184140 16.297846 2.182647 15.892739 1.095583 16.753374 5.965074 11.874503 6.263797 12.619501 8.721123 11.014519 4.339407 14.711680 4.346719 13.875392 2.512546 17.074858 2.516147 16.376265 0.000000 9.628634 8.279454 13.941323 3.952803 10.493466 7.796720 12.491538 5.419752 11.919630 6.372657 10.152503 8.839435 14.935900 3.443471 14.489604 3.440781 16.297848 2.184140 15.892736 2.182646 16.753374 1.095583 11.874502 5.965073 12.619498 6.263791 11.014516 8.721119 14.711683 4.339406 13.875389 4.346719 17.074860 2.512546 16.376261 2.516146 17.835947 0.000000 C20H16N2 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 0 268.2273999999999 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,8,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:38N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s4;s5s7;s6s8;s5;s6s11;s3;s4;s3;s4;s13;s14;s15;s16;s17s19;s18s20;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1444527 0.0700231 0.0659858 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 9920 LenP2D= 31471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.78D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.713920445029 -879.799800902182 -0.085880457153 -878.854872210260 0.944928691922 -879.927182549694 -1.072310339434 -879.975938028409 -0.048755478715 -879.976661031140 -0.000723002731 -879.979014411778 -0.002353380638 -879.979055624204 -0.000041212425 -879.979066315398 -0.000010691195 -879.979131526706 -0.000065211308 -879.979130122802 0.000001403904 -879.979132104543 -0.000001981741 -879.979132106507 -0.000000001964 -879.979132141824 -0.000000035316 -879.979132146644 -0.000000004820 -879.979132146825 -0.000000000181 -879.979132146819 0.000000000005 -879.979132147 17 8.753988645258e+02 -4.837283713333e+03 1.684995947046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227845. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.07D+03 5.18D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.99D+02 4.45D+00. 114 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.59D+00 1.21D-01. 114 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.24D-03 3.31D-03. 88 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.08D-07 3.65D-05. 17 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 8.69D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.45D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 709.295 0.000 238.370 0.015 0.004 87.262 1261.800 0.000 553.135 0.022 0.013 130.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.600S 2018-01-27T03:48:13.000+01:00 -14.02995 -14.02989 -9.95289 -9.95287 -9.93350 -9.93314 -9.92242 -9.92242 -9.91278 -9.91277 -9.91255 -9.91255 -9.91226 -9.91226 -9.91153 -9.91153 -9.91143 -9.91143 -9.91096 -9.91096 -9.90999 -9.90999 -0.93163 -0.78632 -0.78419 -0.77296 -0.75728 -0.72347 -0.71125 -0.68032 -0.68000 -0.67419 -0.65304 -0.61035 -0.60007 -0.56368 -0.55726 -0.54811 -0.54317 -0.51734 -0.50608 -0.47822 -0.46375 -0.45984 -0.44535 -0.43465 -0.41643 -0.41477 -0.39981 -0.39853 -0.39029 -0.38936 -0.38430 -0.37721 -0.37706 -0.36720 -0.35761 -0.33959 -0.33697 -0.33571 -0.33357 -0.31012 -0.30978 -0.30810 -0.30054 -0.30001 -0.28044 -0.27152 -0.25975 -0.25467 -0.23176 -0.23173 -0.21281 -0.18578 -0.17757 -0.10584 -0.09030 -0.06488 -0.04238 -0.04156 -0.02752 0.00648 0.03239 0.08302 0.08359 0.08466 0.09051 0.09818 0.10603 0.10806 0.10895 0.11605 0.12810 0.12825 0.13261 0.13640 0.13722 0.13741 0.15608 0.16070 0.17277 0.17298 0.19296 0.19539 0.20756 0.20946 0.21070 0.21464 0.22196 0.23408 0.23585 0.24499 0.25195 0.25374 0.26271 0.26311 0.26702 0.27036 0.27311 0.27785 0.28939 0.29052 0.29072 0.30688 0.30697 0.31393 0.31576 0.31610 0.32425 0.33522 0.33801 0.34031 0.34298 0.35151 0.35604 0.36165 0.36306 0.36317 0.36602 0.37017 0.37314 0.38485 0.38610 0.38662 0.38716 0.39407 0.40247 0.40281 0.40665 0.41088 0.42659 0.42797 0.43471 0.43487 0.44024 0.44468 0.44879 0.46182 0.46566 0.46715 0.47425 0.48537 0.49618 0.49765 0.49776 0.50711 0.51170 0.53622 0.55495 0.55725 0.57035 0.57560 0.58635 0.59510 0.60685 0.61190 0.61766 0.63976 0.64445 0.65569 0.65578 0.66854 0.67022 0.68497 0.69768 0.70385 0.72001 0.72635 0.74427 0.79620 0.85507 0.87394 0.88518 0.89940 0.90397 0.91002 0.91458 0.92410 0.93021 0.93931 0.94623 0.95740 0.96001 0.97973 0.99297 1.01554 1.03410 1.04192 1.06448 1.10200 1.13120 1.13461 1.14673 1.14819 1.16249 1.19135 1.19537 1.23360 1.27574 1.28953 1.29693 1.33263 1.34739 1.35872 1.37713 1.44403 1.46993 1.48128 1.48332 1.59513 22.25590 22.35430 22.42153 22.47532 22.50051 22.52046 22.54865 22.54885 22.55521 22.60681 22.61158 22.66507 22.66783 22.69162 22.69179 22.75119 22.75735 22.76249 22.78213 22.78951 31.45909 31.59824 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 N N C C C 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 -0.134433 -0.134433 0.481759 0.481759 0.163040 0.163040 -0.306939 -0.306940 -0.307253 -0.307253 -0.280612 -0.280612 -0.381711 -0.381711 -0.394017 -0.394017 -0.238426 -0.238426 -0.238307 -0.238308 -0.240024 -0.240023 0.282207 0.282208 0.211506 0.211505 0.236592 0.236592 0.223485 0.223485 0.237188 0.237188 0.226112 0.226112 0.229057 0.229057 0.230775 0.230775 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 N N C C C C C C C C C C C C C C C C C C C C -0.134433 -0.134433 0.481759 0.481759 0.163040 0.163040 -0.024732 -0.024732 -0.095748 -0.095748 -0.044020 -0.044020 -0.158225 -0.158225 -0.156828 -0.156829 -0.012314 -0.012314 -0.009250 -0.009251 -0.009248 -0.009248 0.00000 -1.50551659e-06 1.18582990e+00 5.47488004e-05 7.09294661e+02 5.34778331e-05 2.38370167e+02 1.51377640e-02 4.47397464e-03 8.72615684e+01 -6.0086 -5.3039 -3.4395 -0.0007 -0.0004 0.0009 23.2182 26.1145 30.1786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0952 26.0976 30.1786 42.6071 62.5127 79.2069 97.6814 118.4813 138.1227 191.7500 227.2498 230.0356 256.0286 269.8939 329.8912 349.4618 393.9445 403.0690 404.2743 452.8451 476.2891 493.7676 510.1207 525.9990 554.9975 591.0441 615.1814 615.2487 638.7821 652.0328 693.6040 694.2099 753.2539 765.9695 786.3967 810.3649 819.3975 831.1325 845.5936 846.7176 849.3876 870.0990 882.4798 897.4148 923.6176 924.1354 974.9679 977.2967 977.9077 979.9285 987.8273 987.9570 993.2975 993.3081 1008.9076 1009.4357 1025.4838 1025.5771 1081.4469 1083.2790 1113.6398 1147.5791 1173.0408 1173.0506 1190.6757 1191.0667 1204.3320 1209.5837 1221.2105 1221.7870 1273.3815 1300.0776 1307.3233 1321.2752 1330.7787 1336.8409 1357.5191 1376.1313 1385.6821 1388.6815 1439.7224 1441.0875 1481.8841 1485.3397 1517.9416 1555.4586 1580.1251 1580.7074 1608.7434 1609.6804 1636.5598 1643.1722 3104.0848 3104.5205 3118.0207 3118.2427 3122.7233 3122.7530 3126.7791 3126.9007 3128.1576 3139.7074 3139.7268 3149.7377 3149.7450 3152.0994 3165.7333 3165.8693 5.4344 3.5754 5.7312 4.3759 5.3899 5.0258 5.7265 3.2356 5.8215 2.5012 6.6552 5.9795 2.5406 3.3473 5.1872 3.5194 4.7608 2.7682 2.9961 4.6241 2.8626 4.4914 3.2681 7.0746 3.2690 6.0520 6.4408 6.4549 8.7682 5.8982 1.7367 1.6927 2.2453 1.6944 3.1851 5.6339 6.4173 1.5312 1.2847 1.2715 4.6902 4.1453 1.7819 1.7780 1.4659 1.4862 4.8968 1.3825 1.3819 1.3984 6.1790 6.1863 1.2944 1.2957 1.2193 1.2172 2.2061 2.1983 1.6711 1.6221 1.7820 4.0098 1.0641 1.0675 1.1198 1.1404 2.6774 2.3439 1.2695 1.5837 3.2570 1.7977 1.5232 1.6552 1.3527 1.3322 2.5210 3.6576 7.1189 5.7207 2.3356 2.3195 2.2732 2.3387 4.0993 6.2793 5.6353 5.6505 5.8749 5.9381 5.4664 5.6704 1.0920 1.0921 1.0874 1.0873 1.0855 1.0854 1.0871 1.0869 1.0881 1.0915 1.0915 1.0963 1.0963 1.0988 1.1016 1.1016 0.0017 0.0014 0.0031 0.0047 0.0124 0.0186 0.0322 0.0268 0.0654 0.0542 0.2025 0.1864 0.0981 0.1437 0.3326 0.2532 0.4353 0.2650 0.2885 0.5587 0.3826 0.6452 0.5011 1.1532 0.5933 1.2456 1.4361 1.4396 2.1080 1.4774 0.4923 0.4806 0.7506 0.5857 1.1605 2.1798 2.5386 0.6232 0.5412 0.5371 1.9937 1.8490 0.8176 0.8436 0.7368 0.7478 2.7425 0.7780 0.7786 0.7912 3.5525 3.5576 0.7524 0.7532 0.7312 0.7307 1.3669 1.3623 1.1515 1.1215 1.3021 3.1112 0.8627 0.8655 0.9354 0.9532 2.2880 2.0205 1.1155 1.3929 3.1116 1.7902 1.5338 1.7025 1.4114 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