Gaussian 09 GINC-KIMIK2028 CBGUSER 000013292 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:8,9,10,11,18,16,17,14,15,12,5,6,13,7,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.2/rA:41ONN2NCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2s3s4;s5;s5;s6;s6;s1;s12;s13;s13;s14;s15;s16s17;s5;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19466.inp" -scrdir="/scratch/" chk=000013292.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013292 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 4 12 5 7 20 6 7 7 34 8 9 19 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.3867 1.4224 1.4432 1.3876 1.0143 1.457 1.3043 1.3859 1.0143 1.5229 1.5232 1.0956 1.5215 1.5213 1.0958 1.095 1.0959 1.0956 1.0957 1.0951 1.0959 1.0951 1.0956 1.0957 1.0951 1.0944 1.096 1.5005 1.0982 1.0982 1.3904 1.3905 1.395 1.0864 1.3948 1.0866 1.3947 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 7 6 1 1 7 2 2 2 8 8 9 3 3 3 10 10 11 2 2 3 5 5 5 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 7 20 20 7 7 34 34 8 9 19 9 19 19 10 11 21 11 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 106.4252 124.9814 114.0387 120.2787 117.5041 118.0918 115.697 123.0623 109.2382 109.5122 111.8774 111.3657 108.3323 106.5065 108.9331 108.9434 113.3287 111.7589 103.9955 109.8514 120.8261 113.8165 125.3567 110.9257 111.4131 110.8058 108.0534 107.9729 107.5206 110.7655 110.9508 111.4367 108.0168 107.4759 108.0452 111.0881 110.7142 111.2345 108.1221 108.1182 107.4189 110.7524 111.9237 111.0627 107.792 107.8754 107.2516 109.0513 110.1726 110.1845 109.9581 109.9644 107.4981 119.6727 119.6825 120.6448 119.6776 120.9412 119.381 119.6729 120.9262 119.4007 119.9968 120.0003 120.0028 120.0006 120.0043 119.9951 120.0073 119.9964 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 4 7 7 7 20 20 20 5 5 20 20 7 7 7 6 6 1 1 34 34 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 12 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 34 13 35 36 8 9 19 8 9 19 3 4 3 4 10 11 21 2 4 2 3 2 3 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 120.0038 -79.413 179.9982 59.2291 -59.2176 -118.9106 118.8781 1.0307 70.7136 -51.4977 -169.3451 -149.9006 30.3736 19.9157 -159.8101 148.9299 -88.924 33.6923 -0.0034 179.689 171.4516 -8.2597 12.3944 -167.3169 179.9604 -59.6193 60.0466 -58.9489 61.4714 -178.8627 57.8607 178.281 -62.0531 -59.4722 -179.4311 60.126 179.5974 59.6385 -60.8044 61.6809 -58.278 -178.7209 179.9084 -59.9437 59.4162 59.4811 179.629 -61.0111 -58.963 61.1849 -179.4552 -179.1012 60.5848 -59.255 -58.6799 -178.9939 61.1662 56.2149 -64.0991 176.061 -89.9772 89.9983 30.9231 -149.1013 149.1039 -30.9206 179.9839 0.1208 0.0086 -179.8545 -179.9807 -0.1371 -0.0054 179.8382 -0.0019 -179.9621 179.8633 -0.0969 -0.0044 179.9605 -179.8504 0.1145 -0.0078 -179.9761 179.9523 -0.0159 0.011 179.9793 -179.9539 0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10362 LenP2D= 32452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 9.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00194 0.00460 0.00477 0.00477 0.00497 0.00948 0.01097 0.01218 0.01291 0.01514 0.01634 0.02156 0.02157 0.02159 0.02165 0.02169 0.02179 0.02194 0.02210 0.02593 0.02951 0.03300 0.03825 0.04238 0.04706 0.04847 0.05227 0.05518 0.05546 0.05583 0.05611 0.05646 0.05674 0.05771 0.05776 0.06098 0.06456 0.07084 0.07519 0.11053 0.13736 0.13979 0.14828 0.15846 0.15891 0.15979 0.15989 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16013 0.16015 0.16023 0.16074 0.16129 0.16280 0.16784 0.17087 0.18204 0.20466 0.21842 0.21986 0.22017 0.22435 0.23253 0.23452 0.24438 0.25261 0.26959 0.29364 0.30027 0.30296 0.30506 0.30717 0.31620 0.32840 0.33902 0.34011 0.34126 0.34132 0.34140 0.34149 0.34168 0.34177 0.34187 0.34201 0.34216 0.34234 0.34251 0.34297 0.34309 0.34522 0.35211 0.35238 0.35269 0.35275 0.35296 0.36416 0.39127 0.39942 0.42327 0.42708 0.44560 0.45358 0.46463 0.46549 0.47114 0.47310 0.48102 0.49636 0.50346 0.73454 RFO step: Lambda=-3.22171853D-08. 1 2 3 0.00135023 0.00000102 0.00000000 0.00000033 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.76226 2.83048 2.80278 2.65745 1.92787 2.80350 2.47841 2.71422 1.94306 2.92969 2.91894 2.09234 2.91520 2.93328 2.11852 2.08991 2.08941 2.08948 2.08668 2.08683 2.09368 2.09033 2.08671 2.08830 2.09030 2.09090 2.08774 2.85485 2.09229 2.08767 2.67452 2.68319 2.67355 2.07348 2.66638 2.07194 2.67116 2.07123 2.67714 2.07158 2.07159 1.90640 2.20719 2.03430 2.02399 2.09052 2.00421 1.85044 2.01101 1.95698 1.90557 1.86677 1.93672 1.90057 1.89497 1.88950 1.92644 1.95231 1.93538 1.87318 1.88677 2.22582 1.95466 2.10060 1.93311 1.92875 1.94906 1.89017 1.88501 1.87555 1.93742 1.93039 1.93351 1.89183 1.89295 1.87594 1.93937 1.92994 1.91528 1.89782 1.89871 1.88149 1.93732 1.95132 1.91042 1.89286 1.89419 1.87587 1.85544 1.90884 1.87260 1.96288 1.93989 1.92071 2.11931 2.07741 2.08638 2.10079 2.08976 2.09263 2.09529 2.06115 2.12669 2.09365 2.09404 2.09548 2.09908 2.09260 2.09151 2.09111 2.09521 2.09686 1.56964 -2.47221 -2.83093 1.32890 -0.75402 -1.69950 2.43005 0.38277 1.65240 -0.50124 -2.54852 -2.79443 0.27700 0.13794 -3.07381 2.63643 -1.52548 0.57607 0.04911 -3.01709 2.95345 -0.25261 0.79530 -2.41076 3.08433 -1.10414 0.98264 -1.06282 1.03190 3.11868 1.02201 3.11673 -1.07968 -1.03920 -3.13991 1.06501 3.07837 0.97765 -1.10061 0.99019 -1.11053 3.09440 3.13697 -1.03696 1.03636 1.02121 3.13047 -1.07940 -1.03601 1.07325 -3.13662 -3.10679 1.06024 -1.01627 -1.01294 -3.12909 1.07758 1.03599 -1.08016 3.12651 -2.13143 1.02439 -0.04290 3.11291 2.11950 -1.00787 -3.11584 0.02793 0.01146 -3.12796 3.12356 -0.02884 -0.00408 3.12670 -0.00974 3.13813 3.12968 -0.00564 -0.00501 3.13833 -3.13537 0.00797 0.00059 -3.13718 3.13590 -0.00187 0.00677 -3.13865 -3.13657 0.00120 -0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00018 0.00000 0.00004 0.00001 0.00001 -0.00005 0.00007 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00002 0.00010 -0.00009 0.00000 -0.00001 -0.00002 -0.00011 -0.00004 -0.00001 0.00000 0.00001 0.00009 -0.00005 -0.00004 0.00005 -0.00002 -0.00004 0.00010 -0.00006 -0.00005 0.00007 -0.00003 -0.00002 -0.00007 0.00001 0.00001 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-0.00034 -0.00037 -0.00044 -0.00034 -0.00036 -0.00043 -0.00050 -0.00053 -0.00060 -0.00005 -0.00006 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00021 0.00027 0.00020 0.00013 0.00019 0.00012 0.00019 0.00024 0.00017 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00015 -0.00016 -0.00018 0.00017 0.00021 0.00020 0.00025 0.00011 0.00015 0.00003 0.00000 -0.00001 -0.00004 -0.00004 0.00004 0.00000 0.00008 -0.00003 0.00001 0.00001 0.00004 0.00005 0.00005 -0.00003 -0.00004 0.00008 -0.00002 0.00004 -0.00006 -0.00009 0.00001 -0.00008 0.00001 2.76215 2.83026 2.80275 2.65751 1.92786 2.80348 2.47840 2.71428 1.94308 2.92968 2.91897 2.09235 2.91520 2.93339 2.11850 2.08990 2.08941 2.08947 2.08667 2.08683 2.09367 2.09031 2.08670 2.08830 2.09028 2.09089 2.08772 2.85484 2.09232 2.08767 2.67454 2.68318 2.67352 2.07348 2.66638 2.07193 2.67116 2.07123 2.67713 2.07158 2.07159 1.90646 2.20715 2.03437 2.02392 2.09060 2.00414 1.85042 2.01081 1.95694 1.90560 1.86687 1.93669 1.90068 1.89480 1.88947 1.92656 1.95229 1.93531 1.87321 1.88674 2.22578 1.95483 2.10047 1.93312 1.92867 1.94907 1.89018 1.88507 1.87553 1.93740 1.93037 1.93349 1.89186 1.89298 1.87594 1.93941 1.92992 1.91520 1.89785 1.89874 1.88148 1.93721 1.95132 1.91038 1.89293 1.89424 1.87590 1.85548 1.90887 1.87263 1.96283 1.93992 1.92064 2.11927 2.07746 2.08636 2.10080 2.08972 2.09267 2.09531 2.06114 2.12669 2.09366 2.09404 2.09547 2.09907 2.09261 2.09150 2.09111 2.09522 2.09685 1.57040 -2.47177 -2.83049 1.32935 -0.75352 -1.69932 2.43025 0.38311 1.65278 -0.50083 -2.54798 -2.79521 0.27603 0.13698 -3.07497 2.63706 -1.52488 0.57670 0.04837 -3.01762 2.95218 -0.25406 0.79429 -2.41195 3.08399 -1.10450 0.98220 -1.06316 1.03154 3.11825 1.02151 3.11620 -1.08028 -1.03925 -3.13998 1.06497 3.07835 0.97763 -1.10061 0.99017 -1.11056 3.09439 3.13718 -1.03669 1.03656 1.02135 3.13066 -1.07928 -1.03582 1.07349 -3.13645 -3.10691 1.06011 -1.01641 -1.01307 -3.12923 1.07743 1.03583 -1.08033 3.12633 -2.13126 1.02460 -0.04270 3.11316 2.11961 -1.00772 -3.11581 0.02793 0.01145 -3.12800 3.12352 -0.02881 -0.00408 3.12678 -0.00976 3.13814 3.12968 -0.00559 -0.00496 3.13838 -3.13540 0.00793 0.00067 -3.13720 3.13594 -0.00193 0.00668 -3.13864 -3.13665 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005879 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.255336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 4 12 5 7 20 6 7 7 34 8 9 19 10 11 21 22 23 24 25 26 27 28 29 30 31 32 33 13 35 36 14 15 16 37 17 38 18 39 18 40 41 1.4617 1.4978 1.4832 1.4063 1.0202 1.4835 1.3115 1.4363 1.0282 1.5503 1.5446 1.1072 1.5427 1.5522 1.1211 1.1059 1.1057 1.1057 1.1042 1.1043 1.1079 1.1062 1.1042 1.1051 1.1061 1.1065 1.1048 1.5107 1.1072 1.1047 1.4153 1.4199 1.4148 1.0972 1.411 1.0964 1.4135 1.096 1.4167 1.0962 1.0962 -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 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 4 5 5 7 6 1 1 7 2 2 2 8 8 9 3 3 3 10 10 11 2 2 3 5 5 5 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 6 6 6 31 31 32 1 1 1 13 13 35 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 7 20 20 7 7 34 34 8 9 19 9 19 19 10 11 21 11 21 21 3 4 4 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 35 36 35 36 36 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 109.2285 126.4627 116.5567 115.966 119.7779 114.8329 106.0222 115.2221 112.1267 109.1811 106.9583 110.9656 108.8948 108.574 108.2604 110.3772 111.8591 110.8891 107.3253 108.1041 127.5303 111.994 120.3555 110.7591 110.5093 111.673 108.2985 108.003 107.461 111.0063 110.6032 110.7817 108.394 108.458 107.4834 111.1175 110.5776 109.7373 108.7369 108.7881 107.8014 111.0003 111.8022 109.4592 108.453 108.5289 107.4795 106.309 109.3686 107.2923 112.4645 111.1474 110.0487 121.4276 119.0265 119.5409 120.3663 119.7345 119.8991 120.0515 118.0954 121.8501 119.9575 119.9796 120.062 120.2682 119.8972 119.8346 119.8118 120.0465 120.1414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 4 4 4 7 7 7 20 20 20 5 5 20 20 7 7 7 6 6 1 1 34 34 2 2 2 9 9 9 19 19 19 2 2 2 8 8 8 19 19 19 3 3 3 11 11 11 21 21 21 3 3 3 10 10 10 21 21 21 1 1 35 35 36 36 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 12 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 34 13 35 36 8 9 19 8 9 19 3 4 3 4 10 11 21 2 4 2 3 2 3 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 89.9338 -141.6471 -162.2001 76.1402 -43.2022 -97.374 139.2315 21.9309 94.6757 -28.7188 -146.0194 -160.1092 15.871 7.9032 -176.1166 151.0565 -87.4036 33.0061 2.8137 -172.8664 169.2203 -14.4735 45.5676 -138.1262 176.719 -63.2625 56.3011 -60.8949 59.1236 178.6872 58.5569 178.5755 -61.861 -59.5415 -179.9038 61.0207 176.3775 56.0152 -63.0603 56.7337 -63.6286 177.2959 179.7351 -59.4134 59.3788 58.5112 179.3627 -61.845 -59.3589 61.4926 -179.7151 -178.0061 60.7474 -58.228 -58.0373 -179.2837 61.7408 59.3576 -61.8888 179.1357 -122.1219 58.693 -2.4583 178.3566 121.4386 -57.7465 -178.5245 1.6001 0.6566 -179.2188 178.967 -1.6527 -0.2338 179.1465 -0.558 179.8018 179.3172 -0.323 -0.287 179.8129 -179.6435 0.4565 0.034 -179.7471 179.6739 -0.1072 0.3876 -179.8314 -179.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 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2.796752 6.947570 5.380744 6.652380 7.884968 9.046246 8.092368 10.235731 9.396988 10.394176 3.100263 3.031217 5.093749 1.792604 0.000000 4.213337 2.777381 4.567252 3.068250 2.211842 5.415843 3.345486 1.105707 3.522301 6.850014 5.568440 5.412756 6.613913 7.652860 6.979908 8.851230 8.269031 9.125764 2.550973 3.486508 5.345978 1.789288 1.782907 0.000000 5.756289 2.730385 4.588922 4.384065 2.197278 4.630307 3.778051 3.516116 1.104223 5.684039 5.482128 6.041081 7.438511 8.558732 7.822029 9.841810 9.205324 10.131282 2.497152 2.747930 3.745600 3.811658 3.827531 4.378701 0.000000 6.352728 3.433040 5.718725 4.904142 2.192227 5.973464 4.634604 2.771506 1.104303 7.207079 6.584181 6.868418 8.331526 9.375425 8.831423 10.714443 10.237501 11.103883 2.536067 3.643087 5.209257 2.581871 3.099657 3.803724 1.791187 0.000000 6.296396 2.740450 4.993544 4.868429 2.197227 4.894315 4.122472 2.832373 1.107930 6.209593 5.239353 6.947045 8.283126 9.497353 8.496069 10.734909 9.856107 10.897200 3.097171 2.462571 4.071617 3.215635 2.626850 3.839078 1.794853 1.783855 0.000000 5.976020 4.993644 3.427249 5.750355 6.346207 2.198398 4.527849 7.474747 6.586264 1.106158 2.797827 5.926604 6.218454 7.493908 5.500194 8.074298 6.269390 7.535460 6.662423 4.504734 2.502047 8.446191 7.477732 7.600711 6.083417 7.664750 6.510901 0.000000 4.819982 4.496121 2.703766 4.703114 5.717224 2.190112 3.755162 6.991317 6.102052 1.104242 3.513034 4.446146 4.818811 6.027280 4.383967 6.735610 5.317376 6.431050 5.743290 4.346638 2.507288 7.875001 7.258702 7.059351 5.497538 7.107196 6.332486 1.796569 0.000000 4.774469 4.911695 2.691031 4.946989 6.324187 2.180003 3.995332 7.324723 6.960045 1.105081 2.803386 4.718538 4.717431 5.982954 3.811104 6.450915 4.510992 5.822495 6.480787 4.731125 3.084604 8.328307 7.469819 7.193771 6.587296 8.018995 7.050894 1.797826 1.785127 0.000000 6.039646 4.274573 3.456621 5.570480 5.660724 2.205351 4.204227 6.353019 5.988281 2.794869 1.106139 6.604754 7.056569 8.455723 6.295900 9.113980 7.153952 8.539418 6.332546 3.550201 2.521185 7.409546 6.028726 6.453154 5.897153 7.077816 5.582959 2.587813 3.810212 3.154334 0.000000 4.966713 3.006501 2.782487 4.336714 4.344693 2.215716 3.070187 4.771759 4.960663 3.522768 1.106459 5.855140 6.494865 7.901835 5.934736 8.704039 6.963198 8.294774 5.085233 2.442490 2.549984 5.861103 4.438406 4.764068 5.150695 5.998205 4.603834 3.818514 4.376007 3.821517 1.795157 0.000000 4.852648 4.169408 2.726124 4.732274 5.626850 2.184606 3.618626 6.164295 6.388169 2.800560 1.104782 5.548830 5.782701 7.156815 4.896635 7.720064 5.685063 7.082474 6.134150 3.823019 3.096277 7.263819 6.005574 5.957183 6.408917 7.450978 6.193743 3.156897 3.811499 2.601215 1.794653 1.783010 0.000000 2.005880 2.575384 3.186130 1.028223 2.714772 4.472019 2.092570 2.896538 4.236704 5.622459 5.022432 3.190813 4.385494 5.418436 4.881402 6.638160 6.200320 6.973589 2.403810 3.544312 4.689964 3.574922 3.699048 2.244959 4.621251 4.763290 4.834744 6.575850 5.660555 5.795584 6.064053 4.609133 5.201026 0.000000 2.137604 4.908289 4.101967 2.794807 5.201932 5.453975 3.838174 5.983402 6.338594 5.774916 6.576364 1.107194 2.187792 2.678541 3.465061 4.089749 4.638188 4.890145 4.386144 5.758642 5.812300 6.438743 6.889302 5.548214 6.157715 6.826419 7.185674 6.851103 5.285758 5.754403 7.549517 6.716146 6.572247 3.394982 0.000000 2.108952 4.031085 2.657118 2.494023 4.745545 3.833534 2.829808 5.802384 5.726533 3.990727 5.097579 1.104749 2.169554 3.290293 2.826388 4.490998 4.160061 4.840125 4.190746 4.662814 4.234214 6.474949 6.523547 5.534270 5.386401 6.449793 6.421039 5.054898 3.474797 4.047283 5.980713 5.429190 5.160376 3.462262 1.812457 0.000000 3.821268 7.176055 5.881552 4.975530 7.591312 7.170355 5.951096 8.261694 8.761374 7.126616 8.197062 2.767910 2.178861 1.097239 3.443948 2.180172 3.921504 3.442408 6.800813 7.969439 7.737552 8.717689 9.141357 7.680449 8.550724 9.253455 9.581237 8.189466 6.619655 6.792348 9.149189 8.493700 7.928085 5.485270 2.430288 3.553921 0.000000 2.746983 5.030463 2.776033 3.721110 6.192631 3.699973 3.654663 6.921952 7.325486 3.572006 4.330108 2.692791 2.164375 3.430956 1.096421 3.926675 2.196764 3.457341 6.011274 5.403233 4.667983 7.827608 7.360781 6.416068 7.162186 8.219829 7.709067 4.590093 3.657998 2.897867 5.207966 4.871505 3.807682 4.472305 3.775708 2.724274 4.332598 0.000000 5.612604 9.097400 7.357777 6.971618 9.742941 8.486308 7.748342 10.370193 10.950197 8.136103 9.330913 4.730206 3.447106 2.180053 3.926690 1.096048 3.443116 2.179800 9.071590 9.778025 9.250900 10.936430 11.146972 9.699917 10.722108 11.546797 11.670162 9.112613 7.733452 7.511093 10.207121 9.785366 8.814508 7.495506 4.779675 5.402252 2.509417 5.022671 0.000000 4.953887 7.534776 5.229106 6.152650 8.713528 5.863488 6.174511 9.351662 9.857099 5.313208 6.216004 4.700595 3.445319 3.920527 2.175908 3.441239 1.096231 2.180356 8.513750 7.841126 6.903125 10.256374 9.752028 8.744450 9.670637 10.755576 10.205505 6.090925 5.429829 4.321596 6.899912 6.882826 5.411824 6.801285 5.601809 4.912645 5.017711 2.536063 4.348058 0.000000 6.041448 9.243913 7.109573 7.429107 10.204483 7.970994 7.837807 10.825656 11.409486 7.412794 8.533394 5.442691 3.932364 3.442699 3.444986 2.179791 2.183663 1.096239 9.770809 9.728574 8.917188 11.587262 11.405180 10.142638 11.190992 12.183294 11.934717 8.251659 7.257775 6.535292 9.282606 9.132386 7.805921 8.019094 5.968090 5.913733 4.348310 4.367170 2.511455 2.512517 0.000000 0.6496916 0.1971861 0.1627866 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10492 LenP2D= 32883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.180902359192 -785.220626449302 -0.039724090111 -785.499045009583 -0.278418560280 -785.396504428552 0.102540581031 -785.604793090459 -0.208288661907 -785.614873653330 -0.010080562872 -785.615391066736 -0.000517413406 -785.615428120566 -0.000037053830 -785.615432062932 -0.000003942366 -785.615429338715 0.000002724217 -785.615429552793 -0.000000214078 -785.615429709572 -0.000000156779 -785.615429864962 -0.000000155390 -785.615429874830 -0.000000009868 -785.615429875375 -0.000000000545 -785.615429875584 -0.000000000209 -785.615429875601 -0.000000000017 -785.615429876 17 7.829135045697e+02 -4.445963620246e+03 1.569105570383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71227361e-01 1.42311001e+00 -4.85910257e-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 41 8 7 7 7 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 1 1 1 1 1 1 0.007428763 -0.012318528 0.028797187 0.000497691 0.015663854 0.002476166 0.025658024 -0.000708088 0.002666158 -0.019865699 0.002020013 -0.006070047 -0.011312125 0.009988405 0.000211311 0.010792631 -0.009991222 -0.003770148 -0.020197363 -0.016806296 -0.000477630 -0.001081594 0.011654389 0.003386503 -0.003078945 0.001459840 -0.009587615 0.004322480 -0.008603639 -0.002266154 -0.008236290 -0.005567090 0.006880762 0.026717403 0.003795320 -0.028943390 -0.021328084 0.007669303 -0.002546976 0.006366447 0.008778305 0.006439733 0.000648389 -0.011897471 -0.006436248 0.007650360 0.007693145 0.006961658 0.003061153 -0.011054207 -0.004592084 0.012037980 -0.003860641 0.001889897 0.008576487 -0.002097230 -0.000664509 0.002471161 -0.005916012 0.000314310 -0.011764300 0.009126223 -0.004909518 -0.003169194 0.007366481 -0.001317229 -0.005546967 -0.003117853 0.001626932 0.003611481 0.000407905 0.005301507 0.002826323 -0.003265938 -0.004054858 -0.002985270 0.005826852 -0.002916157 -0.006523857 -0.002441274 0.002873191 -0.006608767 -0.004466497 -0.000808797 0.002147454 0.002183978 -0.005121957 0.004740473 -0.001918050 0.003539440 -0.006713492 -0.004999740 0.000334621 -0.001514847 0.006576373 0.004815810 0.005248382 -0.001648995 0.001122466 -0.002977059 0.004022570 0.007877534 -0.000694590 0.009706459 0.000559941 -0.004637805 -0.002663795 -0.004950896 -0.003777180 0.005641216 0.001786651 -0.005860671 -0.002179098 -0.002285477 0.004539326 0.003750043 0.003368910 0.002050223 -0.005799172 -0.002401765 0.006481469 -0.002009840 0.000890767 0.028943390 0.008253419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.647711262613 -785.647742384003 -0.000031121390 -785.647741892793 0.000000491209 -785.647742555956 -0.000000663163 -785.647742583553 -0.000000027597 -785.647742593781 -0.000000010228 -785.647742594251 -0.000000000470 -785.647742594296 -0.000000000045 -785.647742594292 0.000000000005 -785.647742594 9 7.816105016530e+02 -4.452461168066e+03 1.573368372852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 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 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 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1.49396 -1.12659 0.12925 -0.37559 1.62085 0.59850 -0.22111 -0.26472 2.47588 0.49720 1.41613 0.26370 -0.66887 -0.85605 -1.77702 -0.12107 0.10714 -0.08997 0.01350 0.00250 0.02581 -0.10780 -0.02977 -0.05625 -0.00186 -0.02481 -0.00173 -0.00461 0.05418 0.02625 0.04002 0.00794 -0.00689 -0.00347 0.01033 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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|41 H 1S|2S 1.13264 0.85903 0.96935 0.94496 0.85256 1.38761 1.08613 0.17855 0.47619 0.34998 1.15910 0.83125 0.81252 0.72842 0.94870 0.95438 1.21707 0.12837 0.13522 0.50321 1.15967 0.83041 0.86735 0.76684 1.09150 0.89310 0.95841 0.27958 -0.05570 0.30454 1.15950 0.83073 0.85276 0.79369 0.79262 1.00851 1.17576 0.08726 0.21749 0.41157 1.17438 0.81424 0.73309 0.55061 0.90508 0.78894 0.88370 0.09534 0.05986 0.05987 1.17440 0.81420 0.73271 0.56005 0.86403 0.83111 0.87976 0.13129 0.04509 0.08706 1.17443 0.81447 0.78383 0.20636 0.82144 0.88791 0.82380 0.09966 -0.02870 0.19372 1.17428 0.81430 0.72803 0.67743 0.91268 0.90855 0.87810 0.21938 0.19086 0.14890 1.17425 0.81431 0.72471 0.70150 0.88210 0.92320 0.90177 0.15700 0.24245 0.18764 1.17428 0.81426 0.72786 0.68520 0.90031 0.88902 0.90962 0.18586 0.17952 0.21660 1.17428 0.81431 0.72819 0.67470 0.91498 0.90412 0.87843 0.23205 0.20427 0.15276 1.17442 0.81403 0.74726 0.68438 0.86282 0.95543 0.77177 0.08843 0.20467 0.09646 1.17439 0.81401 0.75789 0.39244 0.90255 0.88763 0.79856 -0.16168 -0.14890 0.13973 1.17441 0.81406 0.75268 0.55204 0.91551 0.90267 0.78933 0.07942 0.22015 0.25207 1.17441 0.81399 0.75559 0.56893 0.95598 0.87927 0.77049 0.14894 0.08619 0.18894 1.17442 0.81417 0.75558 0.51406 0.93026 0.88793 0.78564 0.12505 0.03355 0.20052 1.17442 0.81415 0.75545 0.51682 0.91328 0.90404 0.78682 -0.05549 0.17650 0.23694 1.17443 0.81418 0.75622 0.52640 0.92908 0.88747 0.78274 0.09207 0.06560 0.21010 0.51489 0.24422 0.49732 0.19132 0.51645 0.32624 0.50957 0.27666 0.50915 0.27825 0.51286 0.27630 0.50956 0.25375 0.50943 0.26781 0.50930 0.28731 0.51098 0.29562 0.51064 0.26915 0.50888 0.27385 0.51014 0.28475 0.51259 0.28064 0.50811 0.26068 0.49970 0.20376 0.51619 0.28153 0.51019 0.25882 0.51655 0.25453 0.50795 0.20486 0.51651 0.26103 0.51639 0.26129 0.51638 0.25962 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 41 O N N N 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 H H H H H H -0.236991 -0.418217 -0.095703 -0.329891 -0.065102 -0.119700 0.223070 -0.652515 -0.708933 -0.682526 -0.678080 -0.399663 0.443389 -0.452348 -0.342717 -0.221166 -0.222915 -0.238282 0.240890 0.311361 0.157311 0.213775 0.212595 0.210848 0.236689 0.222752 0.203391 0.193408 0.220209 0.217273 0.205107 0.206778 0.231208 0.296539 0.202278 0.230988 0.228924 0.287189 0.222460 0.222312 0.224006 0.00000 -1.50099004e+00 5.78568573e-01 -3.80816892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8151 1.4706 -0.9679 4.2018 -90.1497 -101.5867 -112.9378 -4.2983 -0.4161 -2.9384 11.4084 -0.0286 -11.3798 -4.2983 -0.4161 -2.9384 51.5973 1.6544 2.9141 14.5868 12.4050 -1.2727 13.9551 -0.0619 6.3178 -16.1835 -6115.2625 -2066.1616 -484.5750 338.5112 -20.0526 361.1573 -7.0598 -49.0082 12.5318 -1362.5925 -1259.3915 -433.2635 -64.4498 1.0227 131.9907 0 -785.6477426 4.428E-9 1.574E-5 8.4818328,-0.0212634,-8.4605694,-3.1957078,-0.3093426,-2.1845915 C01 [X(C14H23N3O1)] -1.50099 0.5785686 -0.3808169 @ -0.000043338 0.000017872 -0.000024375 -0.000047098 -0.000007680 0.000039643 0.000001867 -0.000008386 -0.000048557 0.000100410 -0.000039443 -0.000026053 0.000036554 -0.000006018 0.000013523 0.000006116 0.000016818 0.000002853 0.000005450 0.000034433 0.000026282 -0.000004616 -0.000000159 -0.000004803 -0.000011349 0.000004408 -0.000005365 -0.000009439 -0.000003843 -0.000000362 -0.000012584 -0.000016658 0.000027152 0.000000860 -0.000010923 0.000022373 -0.000021720 -0.000007348 -0.000003474 0.000014054 0.000003588 0.000001215 0.000004844 0.000011202 -0.000004166 -0.000005615 0.000006986 -0.000009853 0.000001431 -0.000003937 -0.000004160 -0.000000990 -0.000002951 0.000003778 -0.000016172 -0.000001303 -0.000004413 0.000004699 0.000005238 -0.000011829 0.000012689 -0.000002057 0.000005334 0.000000775 -0.000002273 0.000006122 0.000000291 -0.000000954 0.000002098 0.000000200 -0.000004627 0.000004202 -0.000000192 0.000000894 0.000002710 -0.000002099 0.000000855 0.000002925 0.000001005 0.000001761 0.000000859 0.000003703 0.000001757 -0.000001956 0.000000015 0.000000369 0.000001589 0.000000886 -0.000000379 -0.000000756 0.000003093 0.000002332 -0.000005506 0.000005894 -0.000005591 -0.000001303 -0.000001683 0.000002793 -0.000006899 -0.000025896 0.000004954 0.000011861 0.000003738 0.000003824 0.000001105 -0.000005792 0.000007917 0.000003409 -0.000003413 -0.000000050 -0.000003058 0.000001618 -0.000001789 -0.000001631 -0.000000323 -0.000000734 -0.000002039 0.000002964 -0.000000323 -0.000003275 -0.000000838 -0.000000575 -0.000005202 226.1692999999999 AuxInfo=1/0/N:8,9,10,11,18,16,17,14,15,12,5,6,13,7,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.2/rA:41ONN2NCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2s3s4;s5;s5;s6;s6;s1;s12;s13;s13;s14;s15;s16s17;s5;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000013292 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:8,9,10,11,18,16,17,14,15,12,5,6,13,7,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.2/rA:41ONN2NCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2s3s4;s5;s5;s6;s6;s1;s12;s13;s13;s14;s15;s16s17;s5;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18384.inp" -scrdir="/scratch/" chk=000013292-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 000013292 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 16 14 14 14 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 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| 0.000181 0.000053 0.075480 0.027020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.119987e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.8345335977 226 524 226 68 68 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 41 41 41 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 0 226.1692999999999 AuxInfo=1/0/N:8,9,10,11,18,16,17,14,15,12,5,6,13,7,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.2/rA:41ONN2NCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2s3s4;s5;s5;s6;s6;s1;s12;s13;s13;s14;s15;s16s17;s5;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674038 0.000000 2.737430 2.438181 0.000000 1.461725 2.356569 2.384740 0.000000 4.310536 1.483167 3.790157 2.850355 0.000000 4.219726 2.910682 1.483547 3.749298 4.347750 0.000000 2.441935 1.406263 1.311518 1.436301 2.580008 2.419424 0.000000 4.832850 2.517034 4.732620 3.496570 1.550327 5.364262 3.490715 0.000000 5.688246 2.468011 4.727118 4.239610 1.544634 4.888300 3.727630 2.550115 0.000000 4.894241 4.325916 2.452530 4.757217 5.696105 1.542655 3.635379 6.822251 6.141460 0.000000 4.970813 3.481935 2.492782 4.540124 4.929273 1.552222 3.228108 5.587896 5.500489 2.548879 0.000000 1.497827 4.453098 3.203111 2.412930 5.051424 4.559903 3.199920 5.868905 6.224417 4.830336 5.630598 0.000000 2.407617 5.675259 3.954848 3.687079 6.438407 5.190383 4.312492 7.174563 7.634847 5.141895 6.116894 1.510719 0.000000 3.535031 6.953899 5.357330 4.830931 7.572483 6.585419 5.631466 8.258092 8.770302 6.442979 7.526260 2.552460 1.415297 0.000000 2.935820 5.809595 3.691413 4.162451 6.832533 4.708632 4.404712 7.546565 8.008478 4.484235 5.420754 2.525857 1.419883 2.449640 0.000000 4.692746 8.123496 6.303232 6.064868 8.852853 7.416321 6.752828 9.504674 10.062419 7.086867 8.237984 3.848897 2.455429 1.414779 2.830645 0.000000 4.252220 7.163653 4.961740 5.540849 8.223713 5.812271 5.764674 8.887027 9.401785 5.368964 6.369340 3.826150 2.452249 2.824304 1.410990 2.448696 0.000000 4.983037 8.215820 6.140674 6.362890 9.140562 7.087178 6.810449 9.785926 10.345473 6.625390 7.735833 4.346494 2.836126 2.448849 2.452140 1.413514 1.416683 0.000000 3.877364 2.093726 3.909103 2.471700 1.107219 4.713863 2.675429 2.177429 2.168261 5.901743 5.528632 4.427565 5.894035 6.906261 6.496957 8.247367 7.902680 8.685054 0.000000 4.485098 1.020183 2.658145 3.281525 2.143251 2.571701 2.067519 3.078237 2.571518 4.034214 2.945611 5.208495 6.331532 7.666039 6.290682 8.767849 7.590712 8.736638 2.945309 0.000000 4.780629 2.621408 2.167069 4.011697 3.901042 1.121072 2.627950 5.067528 4.116919 2.160236 2.178917 5.063533 5.907242 7.271013 5.612673 8.208735 6.782011 7.998187 4.348261 2.065705 0.000000 5.550267 3.471158 5.708001 4.235642 2.200459 6.370765 4.427609 1.105933 2.814926 7.792380 6.669279 6.496413 7.859994 8.839070 8.371776 10.134394 9.723028 10.533181 2.516064 4.037324 5.999978 0.000000 5.544322 2.812764 5.041561 4.244387 2.197079 5.426970 3.938726 1.105669 2.796753 6.947569 5.380744 6.652380 7.884967 9.046246 8.092368 10.235730 9.396988 10.394175 3.100263 3.031218 5.093749 1.792604 0.000000 4.213337 2.777382 4.567253 3.068250 2.211842 5.415843 3.345485 1.105707 3.522301 6.850014 5.568440 5.412756 6.613913 7.652860 6.979908 8.851230 8.269031 9.125763 2.550973 3.486508 5.345977 1.789289 1.782907 0.000000 5.756290 2.730385 4.588922 4.384065 2.197278 4.630308 3.778051 3.516116 1.104223 5.684039 5.482128 6.041081 7.438511 8.558733 7.822030 9.841810 9.205324 10.131283 2.497153 2.747931 3.745601 3.811658 3.827531 4.378701 0.000000 6.352729 3.433040 5.718725 4.904142 2.192227 5.973464 4.634603 2.771505 1.104302 7.207078 6.584181 6.868418 8.331527 9.375426 8.831423 10.714444 10.237501 11.103884 2.536068 3.643088 5.209256 2.581871 3.099657 3.803725 1.791187 0.000000 6.296397 2.740450 4.993544 4.868429 2.197227 4.894316 4.122472 2.832374 1.107931 6.209592 5.239353 6.947046 8.283126 9.497354 8.496070 10.734909 9.856108 10.897201 3.097171 2.462571 4.071617 3.215635 2.626851 3.839079 1.794853 1.783855 0.000000 5.976021 4.993643 3.427249 5.750355 6.346208 2.198398 4.527849 7.474747 6.586263 1.106158 2.797827 5.926603 6.218454 7.493908 5.500195 8.074299 6.269391 7.535461 6.662423 4.504733 2.502047 8.446191 7.477732 7.600711 6.083417 7.664750 6.510900 0.000000 4.819982 4.496121 2.703766 4.703114 5.717224 2.190112 3.755163 6.991317 6.102051 1.104242 3.513034 4.446146 4.818811 6.027280 4.383967 6.735611 5.317377 6.431050 5.743290 4.346638 2.507288 7.875001 7.258702 7.059350 5.497538 7.107196 6.332486 1.796570 0.000000 4.774469 4.911695 2.691030 4.946989 6.324187 2.180003 3.995332 7.324723 6.960045 1.105082 2.803386 4.718537 4.717431 5.982954 3.811105 6.450915 4.510993 5.822495 6.480787 4.731124 3.084603 8.328307 7.469818 7.193771 6.587296 8.018995 7.050894 1.797826 1.785127 0.000000 6.039646 4.274572 3.456621 5.570480 5.660724 2.205351 4.204227 6.353018 5.988281 2.794869 1.106139 6.604754 7.056569 8.455723 6.295900 9.113980 7.153952 8.539418 6.332546 3.550201 2.521185 7.409546 6.028726 6.453153 5.897153 7.077815 5.582959 2.587813 3.810212 3.154334 0.000000 4.966713 3.006501 2.782487 4.336713 4.344693 2.215716 3.070187 4.771758 4.960663 3.522768 1.106460 5.855140 6.494865 7.901835 5.934736 8.704039 6.963198 8.294775 5.085233 2.442490 2.549983 5.861103 4.438405 4.764068 5.150695 5.998204 4.603834 3.818514 4.376007 3.821517 1.795157 0.000000 4.852649 4.169408 2.726124 4.732275 5.626850 2.184606 3.618626 6.164295 6.388170 2.800561 1.104782 5.548831 5.782701 7.156816 4.896636 7.720064 5.685063 7.082475 6.134151 3.823019 3.096276 7.263819 6.005574 5.957183 6.408917 7.450978 6.193743 3.156897 3.811499 2.601215 1.794652 1.783010 0.000000 2.005881 2.575384 3.186131 1.028223 2.714772 4.472019 2.092570 2.896537 4.236703 5.622459 5.022432 3.190814 4.385494 5.418437 4.881402 6.638161 6.200320 6.973590 2.403809 3.544312 4.689963 3.574921 3.699047 2.244959 4.621251 4.763290 4.834743 6.575851 5.660555 5.795584 6.064053 4.609133 5.201027 0.000000 2.137604 4.908289 4.101967 2.794807 5.201932 5.453975 3.838174 5.983402 6.338594 5.774915 6.576364 1.107194 2.187792 2.678541 3.465060 4.089749 4.638188 4.890145 4.386143 5.758642 5.812300 6.438743 6.889302 5.548214 6.157715 6.826420 7.185674 6.851103 5.285758 5.754403 7.549517 6.716145 6.572248 3.394983 0.000000 2.108952 4.031086 2.657118 2.494023 4.745545 3.833534 2.829808 5.802383 5.726532 3.990726 5.097578 1.104748 2.169554 3.290293 2.826388 4.490998 4.160061 4.840126 4.190745 4.662814 4.234213 6.474949 6.523546 5.534269 5.386401 6.449793 6.421039 5.054898 3.474797 4.047284 5.980712 5.429190 5.160376 3.462263 1.812456 0.000000 3.821268 7.176056 5.881552 4.975531 7.591312 7.170355 5.951096 8.261694 8.761374 7.126616 8.197062 2.767910 2.178861 1.097239 3.443947 2.180172 3.921504 3.442408 6.800813 7.969439 7.737552 8.717689 9.141357 7.680449 8.550725 9.253456 9.581237 8.189467 6.619655 6.792348 9.149189 8.493700 7.928085 5.485271 2.430288 3.553921 0.000000 2.746983 5.030463 2.776033 3.721110 6.192631 3.699973 3.654663 6.921952 7.325486 3.572005 4.330108 2.692791 2.164375 3.430956 1.096422 3.926676 2.196765 3.457341 6.011273 5.403232 4.667983 7.827608 7.360781 6.416067 7.162186 8.219829 7.709067 4.590093 3.657998 2.897866 5.207965 4.871504 3.807682 4.472305 3.775708 2.724274 4.332599 0.000000 5.612604 9.097401 7.357777 6.971618 9.742942 8.486307 7.748342 10.370193 10.950196 8.136103 9.330913 4.730206 3.447106 2.180053 3.926690 1.096048 3.443116 2.179799 9.071589 9.778025 9.250900 10.936430 11.146971 9.699917 10.722108 11.546797 11.670162 9.112613 7.733452 7.511093 10.207121 9.785366 8.814508 7.495507 4.779675 5.402252 2.509416 5.022672 0.000000 4.953887 7.534777 5.229105 6.152650 8.713528 5.863487 6.174511 9.351661 9.857099 5.313208 6.216003 4.700594 3.445319 3.920527 2.175908 3.441239 1.096232 2.180357 8.513749 7.841125 6.903124 10.256374 9.752028 8.744450 9.670637 10.755576 10.205505 6.090925 5.429829 4.321595 6.899911 6.882826 5.411824 6.801286 5.601808 4.912645 5.017711 2.536063 4.348058 0.000000 6.041447 9.243913 7.109572 7.429106 10.204483 7.970993 7.837807 10.825655 11.409485 7.412794 8.533393 5.442691 3.932364 3.442699 3.444986 2.179791 2.183662 1.096238 9.770808 9.728574 8.917188 11.587262 11.405179 10.142638 11.190992 12.183293 11.934716 8.251658 7.257774 6.535291 9.282605 9.132386 7.805922 8.019095 5.968090 5.913732 4.348309 4.367170 2.511455 2.512517 0.000000 C14H23N3O 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 0 226.1692999999999 AuxInfo=1/0/N:8,9,10,11,18,16,17,14,15,12,5,6,13,7,2,3,4,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.2/rA:41ONN2NCCC3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s2s3s4;s5;s5;s6;s6;s1;s12;s13;s13;s14;s15;s16s17;s5;s2;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6496917 0.1971861 0.1627866 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= 11935 NPrTT= 59787 LenC2= 10492 LenP2D= 32883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.02D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.258894980518 -785.301556075801 -0.042661095283 -785.532087983996 -0.230531908195 -784.678045977590 0.854042006406 -785.554109815752 -0.876063838162 -785.647217353838 -0.093107538087 -785.647579588170 -0.000362234332 -785.647688536592 -0.000108948421 -785.647707004667 -0.000018468075 -785.647709681384 -0.000002676717 -785.647709343390 0.000000337994 -785.647710047101 -0.000000703711 -785.647710183369 -0.000000136268 -785.647710214371 -0.000000031002 -785.647710216112 -0.000000001741 -785.647710216141 -0.000000000029 -785.647710216152 -0.000000000010 -785.647710216 17 7.816106820842e+02 -4.452461263226e+03 1.573368337328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860126. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.17D+02 6.87D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.75D+01 2.04D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.04D-01 7.24D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.36D-05 7.35D-04. 62 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 9.37D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.95D-13 7.68D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.94D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.361 8.460 186.874 -0.899 -11.300 121.526 371.821 17.252 333.890 -5.119 -34.214 199.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3046.400S 2017-04-21T01:16:58.000+02:00 -18.78533 -14.04318 -14.01288 -13.95359 -9.98567 -9.95078 -9.93132 -9.92300 -9.90151 -9.90028 -9.89645 -9.89621 -9.89599 -9.89576 -9.89325 -9.88638 -9.87771 -9.86949 -0.96556 -0.87719 -0.80154 -0.77351 -0.75532 -0.70767 -0.68259 -0.67456 -0.66100 -0.63157 -0.60600 -0.59884 -0.55588 -0.54652 -0.53303 -0.51449 -0.50722 -0.47755 -0.45080 -0.44700 -0.43143 -0.41632 -0.41020 -0.40187 -0.39567 -0.38507 -0.37916 -0.36850 -0.36135 -0.36042 -0.35306 -0.34925 -0.34534 -0.33864 -0.32755 -0.32171 -0.31337 -0.31114 -0.30853 -0.30149 -0.29367 -0.28739 -0.28546 -0.27979 -0.23051 -0.21418 -0.20786 -0.18854 -0.18568 -0.17412 -0.03447 -0.02484 0.00661 0.03188 0.05761 0.06192 0.08904 0.09474 0.09887 0.10878 0.11253 0.11391 0.11880 0.12076 0.12375 0.13437 0.13935 0.14157 0.14282 0.14997 0.15148 0.15609 0.16005 0.16873 0.16987 0.17342 0.17722 0.18491 0.19109 0.19323 0.19588 0.20026 0.21088 0.21861 0.22163 0.22332 0.22962 0.23779 0.24677 0.24982 0.26618 0.27020 0.27720 0.28080 0.28944 0.29058 0.29138 0.30156 0.30417 0.31446 0.31936 0.32945 0.33561 0.34062 0.34921 0.35048 0.35909 0.36883 0.37219 0.37701 0.38020 0.38479 0.39217 0.39809 0.40504 0.41436 0.42138 0.42782 0.43369 0.44211 0.44273 0.45027 0.45391 0.46059 0.47648 0.48194 0.48820 0.50385 0.52316 0.53379 0.54434 0.57812 0.60806 0.62189 0.62711 0.64229 0.65409 0.66644 0.67420 0.69137 0.70942 0.72556 0.73804 0.76254 0.77177 0.78323 0.82886 0.84316 0.86054 0.87701 0.89591 0.90586 0.92756 0.92792 0.94209 0.95180 0.96127 0.96440 0.98334 1.00004 1.01986 1.02604 1.03428 1.04752 1.05035 1.06274 1.08571 1.09401 1.10356 1.11090 1.12323 1.13155 1.14140 1.15112 1.15904 1.18201 1.18727 1.20103 1.24258 1.24619 1.28865 1.29077 1.33724 1.36862 1.38868 1.43760 1.49054 1.50691 1.58152 1.73732 22.31906 22.41092 22.49667 22.53040 22.54234 22.56863 22.61447 22.62251 22.62823 22.64616 22.65650 22.66753 22.69670 22.79287 31.45723 31.52930 31.60813 41.51701 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 41 O N N N 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 H H H H H H -0.236981 -0.418285 -0.095727 -0.329955 -0.065023 -0.119268 0.223065 -0.652657 -0.708856 -0.682519 -0.678270 -0.399714 0.443472 -0.452438 -0.342611 -0.221101 -0.223035 -0.238284 0.240882 0.311360 0.157207 0.213820 0.212622 0.210871 0.236670 0.222733 0.203364 0.193387 0.220179 0.217243 0.205116 0.206793 0.231211 0.296543 0.202287 0.230991 0.228954 0.287140 0.222444 0.222364 0.224006 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 O N N N C C C C C C C C C C C C C C -0.236981 -0.106925 -0.095727 -0.033412 0.175859 0.037938 0.223065 -0.015344 -0.046088 -0.051710 -0.035150 0.033563 0.443472 -0.223484 -0.055470 0.001343 -0.000671 -0.014278 0.00000 -1.58427864e+00 -3.08669596e-01 3.55622033e-01 2.40361219e+02 8.45960387e+00 1.86873778e+02 -8.98869501e-01 -1.12997271e+01 1.21525932e+02 -9.3682 -4.7319 -0.0005 -0.0004 0.0005 4.3258 16.9375 22.6685 33.5256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7547 22.5695 33.4183 37.1118 50.0991 71.2467 77.8125 91.9594 129.2668 140.2372 174.8045 194.8162 200.4573 235.8768 241.4609 254.9315 269.4073 295.4784 325.3690 350.8326 362.2318 374.9015 390.4142 406.0527 424.4436 444.6597 458.3581 486.4392 530.7114 569.2432 594.6596 616.4328 659.3787 677.0321 704.3796 748.1356 780.2142 824.7933 846.7817 858.9439 876.9044 894.6613 914.3535 915.1367 926.3376 938.2549 941.2978 959.5763 981.6670 986.7417 990.4487 1004.8121 1026.8369 1030.2338 1051.6047 1084.3566 1121.2485 1129.6671 1130.9184 1157.8373 1170.3662 1172.1969 1175.2606 1183.7257 1186.3617 1227.2161 1293.8473 1303.0272 1313.7846 1323.2884 1341.8306 1346.7724 1355.8580 1369.9576 1375.6621 1386.4633 1388.2423 1391.5573 1411.7227 1435.5819 1439.7738 1454.8926 1460.5512 1464.3469 1465.6376 1466.1694 1470.4643 1479.7205 1483.8306 1484.4499 1486.0892 1593.9614 1616.3678 1627.4084 2839.5032 2971.6821 2973.4976 2975.8831 2980.1703 2985.1828 3003.1279 3054.7776 3064.2276 3068.6173 3071.1498 3077.4255 3081.4315 3083.4649 3087.6262 3093.1830 3115.4918 3122.5710 3134.8562 3145.4735 3159.7437 3461.1573 3564.8164 4.1234 4.1635 3.1928 2.9762 2.6327 3.6693 3.5830 4.2727 3.8958 3.5144 3.7657 1.0410 1.0338 1.2283 1.1382 3.5858 3.0286 2.9980 2.2109 1.8934 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