Gaussian 09 GINC-KIMIK2030 CBGUSER 000242312 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4719.inp" -scrdir="/scratch/" chk=000242312.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 000242312 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 10 12 12 12 13 36 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 41 1.4731 1.3847 1.2116 1.3984 1.4319 1.0245 1.5346 1.5346 1.1074 1.1074 1.5344 1.1072 1.1072 1.5328 1.1079 1.1079 1.5353 1.107 1.107 1.5235 1.1091 1.1091 1.527 1.1077 1.1077 1.1031 1.1031 1.0959 1.0958 1.0959 1.4102 1.405 1.3954 1.0865 1.3955 1.0949 1.3987 1.09 1.3988 1.0905 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 12 12 13 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 36 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 115.2481 124.7608 117.5454 117.6938 111.3487 109.8457 109.8462 109.9382 109.9376 105.7744 111.3797 109.9228 109.9223 109.8389 109.8385 105.7873 111.1513 109.784 109.7833 110.0413 110.0424 105.905 111.4685 109.9919 109.9922 109.7586 109.7587 105.7104 110.6883 110.6588 110.6594 109.7411 109.7402 105.2146 111.6973 109.875 109.8753 109.6981 109.6983 105.828 102.8843 107.7922 107.8054 113.8764 113.876 110.0237 111.6339 111.1766 111.6335 107.3959 107.3726 107.3965 123.5016 106.9291 129.5693 117.0862 122.1686 120.7452 119.0584 121.0413 119.9003 119.0699 120.6535 120.2765 120.6341 119.4783 119.8876 120.7377 119.3488 119.9135 119.7546 120.1173 120.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 12 10 10 13 13 36 36 12 12 36 36 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 15 15 3 3 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 31 32 2 3 1 2 1 2 14 15 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 -179.9001 59.4705 -59.2651 0.0083 -179.993 -179.9988 -0.0001 0.0007 179.9994 -179.9995 0.0005 0.001 -179.999 179.9888 58.0138 -58.0371 -57.9842 -179.9592 63.9899 57.9623 -64.0127 179.9365 179.9878 58.0046 -58.0281 58.0144 -63.9688 179.9985 -58.0387 179.9782 63.9454 -179.9919 58.0275 -58.011 -57.9684 -179.949 64.0126 57.9854 -63.9952 179.9664 179.9881 -58.1246 58.1015 -58.1785 63.7088 179.9349 58.1547 -179.958 -63.7319 179.9999 -58.023 58.0222 -57.8848 64.0923 -179.8625 57.8842 179.8613 -64.0935 -179.9749 -63.6126 63.6472 57.6007 173.963 -58.7772 -57.5503 58.812 -173.9282 -60.0763 -179.9817 60.1124 177.8448 57.9394 -61.9665 62.0031 -57.9023 -177.8082 180.0 0.0001 0.0 -179.9999 180.0 0.0 0.0 180.0 0.0 -180.0 179.9998 -0.0001 0.0001 179.9999 -179.9999 0.0 0.0001 180.0 -180.0 -0.0001 -0.0001 180.0 -180.0 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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= 8712 LenP2D= 27397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.37D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00308 0.00308 0.00310 0.00331 0.00408 0.00454 0.00725 0.01270 0.01486 0.01713 0.01769 0.01776 0.01894 0.02002 0.02052 0.02083 0.02105 0.02109 0.02118 0.02128 0.02131 0.03412 0.03420 0.03426 0.03481 0.03483 0.03654 0.04768 0.04773 0.04774 0.04789 0.04811 0.04835 0.05322 0.05482 0.05561 0.05602 0.08082 0.08333 0.08395 0.08408 0.08420 0.08428 0.11097 0.12086 0.12207 0.12247 0.12265 0.12273 0.12278 0.13498 0.15417 0.15886 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16036 0.21400 0.21883 0.21901 0.21903 0.21909 0.21928 0.21956 0.22001 0.22825 0.23204 0.23527 0.24440 0.24692 0.26357 0.28835 0.28953 0.29002 0.29013 0.29479 0.29736 0.30640 0.32579 0.32692 0.32785 0.32821 0.32839 0.32849 0.32867 0.32877 0.32882 0.32895 0.32911 0.32920 0.33020 0.33346 0.33374 0.34075 0.34135 0.34159 0.34746 0.34822 0.34883 0.35151 0.35281 0.38140 0.41020 0.41428 0.42458 0.43770 0.44213 0.45464 0.45932 0.47274 0.49029 0.52817 0.82964 RFO step: Lambda=-3.72859568D-07. 1 2 0.00098310 0.00000048 0.00000012 0.00000001 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 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.81484 2.66336 2.37390 2.61944 2.68652 1.93210 2.92024 2.92026 2.09752 2.09751 2.92028 2.09802 2.09802 2.92311 2.09738 2.09738 2.92147 2.09814 2.09814 2.88879 2.09222 2.09222 2.91774 2.09621 2.09621 2.08996 2.08995 2.09097 2.08923 2.09097 2.68571 2.68385 2.66281 2.07433 2.66741 2.06346 2.67322 2.07047 2.67142 2.07091 2.06924 2.01021 2.23288 2.00164 2.04866 1.97565 1.90733 1.90735 1.90740 1.90742 1.85478 1.97670 1.90757 1.90752 1.90697 1.90696 1.85409 1.96694 1.90597 1.90600 1.91293 1.91304 1.85562 1.97752 1.90866 1.90866 1.90556 1.90554 1.85382 1.94931 1.91691 1.91699 1.90577 1.90584 1.86713 1.97134 1.90483 1.90483 1.91244 1.91245 1.85425 1.86824 1.89608 1.89608 1.95688 1.95687 1.88807 1.93668 1.94709 1.93668 1.88148 1.87764 1.88149 2.16909 1.87939 2.23470 2.04740 2.14535 2.09043 2.09850 2.09215 2.09254 2.08076 2.08767 2.11476 2.10014 2.08478 2.09827 2.11683 2.07456 2.09180 2.07971 2.10064 2.10284 -3.14035 1.02632 -1.02384 -0.00040 3.14112 -3.14141 0.00011 -0.00007 3.14145 3.14127 -0.00030 -0.00007 3.14155 3.14152 1.01107 -1.01126 -1.01156 3.14118 1.11885 1.01136 -1.11909 -3.14142 3.14091 1.01060 -1.01180 1.01085 -1.11946 3.14132 -1.01216 3.14072 1.11831 3.14139 1.01141 -1.01183 -1.01101 -3.14099 1.11896 1.01067 -1.11931 3.14064 3.14153 -1.02459 1.02430 -1.01529 1.10179 -3.13251 1.01503 3.13210 -1.10219 -3.14158 -1.00974 1.00976 -1.00987 1.12197 3.14147 1.00991 -3.14144 -1.12195 3.14081 -1.06473 1.06319 1.01729 3.09493 -1.06033 -1.01870 1.05894 -3.09632 -1.04313 -3.14145 1.04341 3.11249 1.01417 -1.08416 1.08444 -1.01388 -3.11220 -3.14154 0.00001 0.00003 3.14158 3.14155 -0.00001 -0.00002 -3.14158 -0.00002 3.14157 -3.14157 0.00002 0.00000 3.14158 3.14156 -0.00004 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14157 0.00001 -0.00018 -0.00019 0.00007 -0.00012 0.00020 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00008 0.00014 -0.00001 0.00005 -0.00001 0.00002 0.00002 0.00011 0.00000 0.00002 0.00010 0.00000 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00015 0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -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 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0.00002 0.00003 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 -0.00049 -0.00039 0.00007 -0.00029 0.00047 -0.00007 0.00003 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00015 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00010 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00016 0.00027 -0.00004 0.00008 -0.00001 0.00001 0.00003 0.00021 0.00000 0.00004 0.00048 -0.00007 0.00025 -0.00018 0.00013 -0.00004 -0.00003 -0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00010 0.00010 -0.00015 -0.00014 0.00009 0.00015 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 -0.00003 0.00010 0.00011 -0.00011 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00009 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00010 -0.00001 -0.00006 0.00003 -0.00006 0.00030 -0.00050 0.00020 -0.00006 -0.00006 0.00012 -0.00014 0.00011 0.00003 0.00000 -0.00023 0.00023 0.00007 0.00005 -0.00012 -0.00007 0.00015 -0.00008 0.00003 -0.00003 0.00001 -0.00012 -0.00013 -0.00014 -0.00003 0.00011 -0.00009 0.00006 -0.00007 0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00003 0.00006 0.00010 0.00007 0.00011 0.00000 -0.00002 0.00001 0.00003 0.00015 -0.00008 0.00000 0.00011 -0.00011 0.00007 0.00019 -0.00004 0.00001 -0.00004 0.00006 0.00005 0.00000 0.00010 -0.00003 -0.00007 0.00003 0.00001 0.00008 -0.00008 0.00003 0.00011 -0.00006 -0.00002 0.00005 -0.00011 0.00002 0.00007 -0.00003 0.00006 0.00010 0.00001 -0.00002 0.00002 -0.00007 -0.00005 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00008 -0.00007 -0.00005 0.00002 0.00003 0.00004 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 2.81436 2.66297 2.37397 2.61916 2.68699 1.93203 2.92028 2.92026 2.09753 2.09753 2.92032 2.09801 2.09801 2.92326 2.09738 2.09738 2.92150 2.09813 2.09813 2.88870 2.09222 2.09222 2.91785 2.09621 2.09621 2.09000 2.09000 2.09096 2.08923 2.09096 2.68569 2.68401 2.66308 2.07428 2.66749 2.06345 2.67324 2.07050 2.67162 2.07091 2.06929 2.01070 2.23281 2.00189 2.04848 1.97578 1.90729 1.90732 1.90739 1.90742 1.85473 1.97675 1.90759 1.90754 1.90696 1.90694 1.85405 1.96695 1.90606 1.90610 1.91278 1.91289 1.85571 1.97767 1.90862 1.90863 1.90553 1.90552 1.85377 1.94927 1.91689 1.91697 1.90586 1.90595 1.86702 1.97139 1.90484 1.90484 1.91244 1.91246 1.85416 1.86830 1.89607 1.89605 1.95686 1.95684 1.88809 1.93667 1.94719 1.93667 1.88143 1.87766 1.88143 2.16939 1.87889 2.23491 2.04734 2.14529 2.09055 2.09836 2.09226 2.09257 2.08075 2.08744 2.11500 2.10021 2.08483 2.09814 2.11676 2.07471 2.09172 2.07973 2.10061 2.10284 -3.14047 1.02618 -1.02398 -0.00043 3.14123 -3.14150 0.00016 -0.00014 3.14153 3.14128 -0.00028 -0.00008 3.14155 3.14157 1.01110 -1.01120 -1.01146 3.14125 1.11895 1.01136 -1.11911 -3.14141 3.14094 1.01075 -1.01188 1.01084 -1.11935 3.14121 -1.01209 3.14091 1.11828 3.14140 1.01137 -1.01177 -1.01096 -3.14099 1.11906 1.01065 -1.11938 3.14067 3.14154 -1.02450 1.02423 -1.01525 1.10189 -3.13256 1.01501 3.13215 -1.10230 -3.14155 -1.00967 1.00973 -1.00981 1.12208 3.14148 1.00988 -3.14142 -1.12202 3.14077 -1.06477 1.06315 1.01724 3.09489 -1.06037 -1.01873 1.05892 -3.09635 -1.04316 -3.14147 1.04340 3.11241 1.01410 -1.08421 1.08446 -1.01385 -3.11216 -3.14154 0.00001 0.00003 3.14157 3.14154 -0.00002 -0.00002 -3.14158 -0.00002 3.14157 -3.14156 0.00002 0.00000 3.14158 3.14156 -0.00004 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000033 0.004041 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.200634e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 10 12 12 12 13 36 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 14 15 16 37 17 38 18 39 18 40 41 1.4896 1.4094 1.2562 1.3861 1.4216 1.0224 1.5453 1.5453 1.11 1.11 1.5453 1.1102 1.1102 1.5468 1.1099 1.1099 1.546 1.1103 1.1103 1.5287 1.1072 1.1072 1.544 1.1093 1.1093 1.106 1.106 1.1065 1.1056 1.1065 1.4212 1.4202 1.4091 1.0977 1.4115 1.0919 1.4146 1.0956 1.4137 1.0959 1.095 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 12 12 13 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 36 36 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 2 3 3 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 115.1767 127.9348 114.6855 117.3797 113.1966 109.2818 109.2831 109.286 109.2874 106.2713 113.2566 109.2959 109.2931 109.2616 109.261 106.2318 112.6974 109.2038 109.2056 109.6029 109.6091 106.3191 113.3034 109.358 109.3584 109.1805 109.1795 106.216 111.6875 109.8309 109.8356 109.1923 109.1966 106.9786 112.9497 109.139 109.1388 109.5745 109.5751 106.2407 107.0423 108.6376 108.6372 112.1207 112.1204 108.1785 110.9636 111.5601 110.9637 107.8009 107.5806 107.8012 124.2798 107.6811 128.0391 117.3074 122.9195 119.7731 120.2351 119.8711 119.8937 119.2185 119.6144 121.167 120.3292 119.449 120.2218 121.2855 118.8634 119.8511 119.1585 120.3578 120.4837 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 12 10 10 13 13 36 36 12 12 36 36 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 15 15 3 3 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 31 32 2 3 1 2 1 2 14 15 14 15 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 -179.9287 58.8036 -58.6617 -0.0231 179.9728 -179.9896 0.0061 -0.0041 179.9916 179.9813 -0.0172 -0.0038 179.9977 179.9959 57.9299 -57.941 -57.9579 179.9761 64.1053 57.9469 -64.1191 -179.99 179.9611 57.9034 -57.9719 57.9172 -64.1406 179.9841 -57.9923 179.95 64.0747 179.9885 57.9496 -57.9736 -57.9263 -179.9652 64.1116 57.9074 -64.1315 179.9453 179.9961 -58.7046 58.6883 -58.1716 63.1277 -179.4794 58.157 179.4563 -63.1508 -179.9991 -57.8537 57.8549 -57.8612 64.2842 179.9927 57.8633 -179.9913 -64.2827 179.9554 -61.0046 60.9162 58.2867 177.3267 -60.7525 -58.367 60.673 -177.4062 -59.7669 -179.9919 59.7829 178.3323 58.1074 -62.1179 62.134 -58.0909 -178.3162 -179.997 0.0006 0.0016 179.9992 179.9973 -0.0007 -0.0012 -179.9993 -0.0009 179.9987 -179.9984 0.0012 0.0001 179.9994 179.9981 -0.0025 -0.0002 -179.9997 -179.9998 0.0007 0.0006 -179.9999 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288580 0.000000 2.236232 2.362694 0.000000 4.872199 6.578691 7.070016 0.000000 6.217488 7.685072 8.447092 1.534629 0.000000 3.737132 5.167252 5.973122 1.534592 2.534703 0.000000 7.406704 9.059103 9.596489 2.535050 1.534444 3.899436 0.000000 2.343537 4.170035 4.557456 2.530247 3.895711 1.532845 5.065296 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4.252692 4.218919 5.274389 6.441238 8.692078 9.497110 9.465474 10.888602 10.860598 11.519701 0.000000 5.113036 6.949366 7.284521 1.109956 2.180116 2.180181 2.809864 2.800613 4.252776 4.219288 5.274422 6.442541 8.694061 9.499403 9.467321 10.891044 10.862652 11.522036 1.776060 0.000000 6.549780 7.785005 8.786127 2.180480 1.110222 2.808896 2.180051 4.249655 2.810774 5.244090 4.249637 7.668056 10.134831 11.160918 10.624771 12.499611 12.026717 12.905862 3.095787 2.535728 0.000000 6.549006 7.784113 8.784708 2.180444 1.110224 2.808938 2.180044 4.249259 2.810616 5.243846 4.249519 7.667004 10.133157 11.158971 10.623178 12.497494 12.024914 12.903810 2.535574 3.095773 1.776026 0.000000 4.135042 5.232976 6.316745 2.179047 2.807107 1.109888 4.249312 2.185533 5.278574 2.777642 6.681773 5.145442 7.623678 8.714032 8.060972 10.017149 9.457957 10.359867 2.534378 3.094708 3.130765 2.578409 0.000000 4.135550 5.233952 6.317986 2.179068 2.807673 1.109885 4.249656 2.185610 5.279239 2.777622 6.682283 5.146420 7.625213 8.715728 8.062536 10.019024 9.459713 10.361772 3.094711 2.533975 2.578981 3.131753 1.776503 0.000000 7.657298 9.392030 9.850882 2.811199 2.181349 4.252968 1.110287 5.273325 2.179599 6.654438 2.801608 8.973233 11.263063 12.063781 12.009053 13.459942 13.411212 14.094498 2.582990 3.134492 3.096473 2.536596 4.443902 4.785858 0.000000 7.658145 9.392900 9.852344 2.811393 2.181353 4.253056 1.110287 5.273825 2.179586 6.654777 2.801609 8.974299 11.264762 12.065798 12.010625 13.462119 13.412994 14.096565 3.134921 2.583130 2.536475 3.096471 4.785632 4.443929 1.775945 0.000000 2.642185 4.659266 4.730969 2.814008 4.255937 2.186434 5.283915 1.107156 6.692484 2.162278 7.820102 3.976549 6.131146 6.941795 6.951594 8.323760 8.330342 8.949430 2.583694 3.137108 4.791181 4.448518 2.541581 3.101964 5.166682 5.464687 0.000000 2.642922 4.660485 4.732573 2.813953 4.256334 2.186495 5.284146 1.107156 6.693019 2.162333 7.820502 3.977840 6.133026 6.943838 6.953453 8.325951 8.332381 8.951629 3.135999 2.584299 4.449699 4.791185 3.101955 2.541896 5.464023 5.167427 1.779743 0.000000 9.054943 10.349736 11.302949 4.249951 2.808062 5.277638 2.178304 6.681515 1.109268 7.784002 2.182213 10.217880 12.671225 13.653939 13.192638 15.011778 14.596856 15.460087 4.442665 4.784388 3.131499 2.579411 5.157821 5.455675 2.533234 3.093344 6.813681 7.042295 0.000000 9.055652 10.350522 11.304213 4.250073 2.808068 5.277706 2.178302 6.681902 1.109268 7.784287 2.182221 10.218809 12.672726 13.655709 13.194064 15.013718 14.598486 15.461962 4.784422 4.442993 2.579591 3.131269 5.454791 5.158571 3.093352 2.533207 7.042153 6.814904 1.774602 0.000000 2.120107 2.711197 3.959515 4.270661 5.304622 2.832331 6.709712 2.198474 7.848773 1.105959 9.222627 2.703060 5.150926 6.342760 5.485316 7.570159 6.871103 7.807883 4.801507 4.457927 5.188480 5.486570 3.161336 2.609534 7.061307 6.832403 3.100850 2.534939 7.969985 7.768057 0.000000 2.120098 2.709537 3.958608 4.270220 5.303569 2.831623 6.708924 2.198466 7.847562 1.105955 9.221628 2.702003 5.149645 6.341580 5.483720 7.568766 6.869386 7.806252 4.457783 4.801467 5.485223 5.187129 2.608755 3.160131 6.831796 7.060900 2.535379 3.100905 7.766528 7.968650 1.791498 0.000000 10.253692 11.925301 12.458141 5.314758 4.282770 6.720478 2.842225 7.849600 2.197894 9.201693 1.106493 11.559770 13.871639 14.670118 14.598749 16.069046 16.004722 16.705244 5.494375 5.197783 4.472092 4.813506 7.068750 6.841101 3.163417 2.614659 7.983369 7.782080 3.108376 2.548260 9.347710 9.516467 0.000000 11.087788 12.558544 13.334920 6.097565 4.780714 7.359027 3.539734 8.662888 2.204727 9.903208 1.105574 12.329583 14.734425 15.629755 15.351565 17.015662 16.762877 17.557928 6.264471 6.264521 4.938544 4.938433 7.460628 7.461248 3.818346 3.818274 8.790792 8.791313 2.530881 2.530787 10.041898 10.040702 1.787339 0.000000 10.253195 11.924710 12.457125 5.314790 4.282845 6.720524 2.842351 7.849400 2.197895 9.201560 1.106492 11.559063 13.870395 14.668612 14.597569 16.067371 16.003343 16.703631 5.197780 5.494384 4.813677 4.472055 6.840847 7.069282 2.614798 3.163629 7.781470 7.983331 2.548146 3.108380 9.517302 9.346915 1.785570 1.787341 0.000000 2.279094 3.220853 1.022422 6.995732 8.449744 6.002543 9.538656 4.499924 10.960344 3.767439 12.091724 2.037285 2.098408 2.568485 3.391982 3.974100 4.540850 4.786944 6.949277 6.951112 8.697504 8.696032 6.345905 6.347071 9.506356 9.507924 4.421705 4.423241 11.148341 11.149666 4.237028 4.236524 12.108029 13.077275 12.106957 0.000000 4.597035 4.932753 2.638552 9.260860 10.741572 8.325905 11.768978 6.810253 13.221785 6.077727 14.296646 4.022650 2.186032 1.097687 3.452295 2.175376 3.912676 3.442676 9.148091 9.150454 11.002695 11.000714 8.659029 8.660658 11.682108 11.684210 6.650566 6.652540 13.430184 13.431999 6.466725 6.465821 14.268017 15.307105 14.266465 2.330202 0.000000 4.165651 2.242641 2.743313 8.880281 10.022502 7.460534 11.415904 6.391152 12.593981 4.951785 13.964150 2.757171 2.177634 3.445327 1.091937 3.927961 2.186344 3.455170 9.087186 9.088726 10.016486 10.015159 7.452414 7.453790 11.579536 11.580823 6.665395 6.667030 12.585276 12.586457 4.880868 4.879211 14.135753 14.798276 14.134796 3.752897 4.351468 0.000000 6.803301 6.466971 4.595865 11.653736 13.100779 10.616661 14.192082 9.143492 15.618299 8.224969 16.737300 5.905246 3.443079 2.168891 3.931667 1.095644 3.436005 2.182165 11.571583 11.574184 13.309411 13.307147 10.871796 10.873742 14.126418 14.128777 9.031688 9.033934 15.788815 15.790913 8.488400 8.487076 16.724350 17.731622 16.722517 4.658005 2.494853 5.023557 0.000000 6.522616 4.748322 4.655268 11.360377 12.525589 9.959181 13.908266 8.841129 15.098769 7.436890 16.462351 5.129351 3.431290 3.910854 2.164897 3.433893 1.095877 2.177515 11.529809 11.531758 12.514354 12.512627 9.944634 9.946372 14.048959 14.050644 9.047454 9.049446 15.085155 15.086719 7.357892 7.356066 16.619548 17.302817 16.618224 5.507746 5.008541 2.505780 4.345487 0.000000 7.568423 6.413487 5.354280 12.568887 13.890837 11.318004 15.149911 9.994894 16.468134 8.784556 17.725763 6.337306 3.934088 3.442451 3.453081 2.183083 2.183566 1.094997 12.611625 12.614054 13.981370 13.979214 11.427979 11.429977 15.187255 15.189427 10.039549 10.041822 16.539798 16.541783 8.862125 8.860420 17.798522 18.647883 17.796798 5.862480 4.347621 4.359763 2.519510 2.514618 0.000000 2.5035850 0.0745999 0.0727075 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= 201 203 204 204 204 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 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= 8615 LenP2D= 27072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.98D-04 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= 201 202 203 203 203 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.109016219262 -789.130306311513 -0.021290092252 -789.432892847623 -0.302586536109 -789.320092578044 0.112800269579 -789.538294052846 -0.218201474801 -789.565469398301 -0.027175345455 -789.566550321033 -0.001080922732 -789.566679474352 -0.000129153319 -789.566687665557 -0.000008191205 -789.567030596026 -0.000342930469 -789.567030230739 0.000000365286 -789.567030949021 -0.000000718281 -789.567030984375 -0.000000035354 -789.567031004970 -0.000000020596 -789.567031006058 -0.000000001088 -789.567031006107 -0.000000000050 -789.567031006094 0.000000000013 -789.567031006 17 7.861394403116e+02 -4.190363000443e+03 1.438739490622e+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. 5.90789250e-01 7.66811899e-01 1.01977180e-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 39 40 41 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001929149 0.011732265 0.000019096 -0.012897523 -0.064318947 -0.000082019 -0.009325892 -0.010127331 0.000003479 0.000245928 -0.005925187 -0.000016582 -0.000171264 0.006118030 0.000017657 0.000077794 0.004227105 0.000013993 0.001555211 -0.005774160 -0.000016903 0.001567067 -0.004304433 -0.000021166 0.001114146 0.000495441 -0.000001463 -0.002032183 0.011214010 0.000043915 0.006129667 -0.001744304 -0.000015470 -0.000132632 0.066209650 0.000113110 0.020673991 0.008519658 -0.000034087 0.001088285 -0.000967014 -0.000005610 0.006408897 -0.013389223 -0.000038194 -0.005955667 0.009843535 0.000031239 -0.005112707 -0.006669891 0.000001474 -0.011498590 -0.002207035 0.000024399 -0.000087041 -0.000206820 0.001854973 -0.000091521 -0.000197323 -0.001857015 -0.000061799 0.000047546 -0.001953071 -0.000056616 0.000035068 0.001954085 0.000273780 0.000169357 0.001414882 0.000269754 0.000178038 -0.001413738 0.000007340 0.000063104 0.002187390 0.000001486 0.000073639 -0.002189262 -0.000297355 -0.003172617 0.000746179 -0.000296653 -0.003170322 -0.000769190 -0.000913698 -0.000035380 0.001191301 -0.000920621 -0.000027862 -0.001188445 0.003823474 -0.002868247 0.000026482 0.003810498 -0.002853773 -0.000065354 -0.000868859 0.003736161 -0.005681895 0.006482689 -0.002745837 -0.000021312 -0.000846029 0.003699368 0.005709868 0.001862496 -0.004580266 -0.000011782 0.004035511 0.005741985 0.000000503 -0.000633360 0.003392449 0.000007716 -0.002347747 0.003326203 0.000011135 -0.001238991 -0.003258693 -0.000002801 -0.005570416 -0.000277949 0.000012484 0.066209650 0.009365492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.576007694759 -789.576033886712 -0.000026191953 -789.576032581001 0.000001305711 -789.576034153223 -0.000001572222 -789.576034204702 -0.000000051479 -789.576034208072 -0.000000003370 -789.576034208975 -0.000000000903 -789.576034208993 -0.000000000018 -789.576034209006 -0.000000000013 -789.576034209 9 7.854737653856e+02 -4.160465203713e+03 1.424151424988e+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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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13238 0.85934 0.94751 0.89629 0.96538 1.16603 1.28958 0.17795 0.39906 0.47845 1.13252 0.85919 0.97351 0.85571 1.29126 1.02637 1.06721 0.43552 0.22096 0.40785 1.15908 0.83119 0.82001 0.73837 0.96664 0.98531 1.18605 0.12530 0.17245 0.47792 1.17431 0.81422 0.72379 0.61940 0.85749 0.87742 0.91664 0.04627 0.14086 0.20666 1.17431 0.81422 0.72377 0.61872 0.85869 0.87797 0.91508 0.04646 0.14213 0.19989 1.17430 0.81424 0.72278 0.62195 0.85415 0.88057 0.91897 0.05469 0.13995 0.19468 1.17432 0.81424 0.72492 0.61189 0.85839 0.87678 0.91424 0.03952 0.13931 0.19901 1.17427 0.81421 0.72437 0.61728 0.85419 0.88272 0.93181 0.05377 0.13073 0.21109 1.17431 0.81428 0.72448 0.60724 0.85266 0.87941 0.91679 0.04951 0.13966 0.19814 1.17444 0.81413 0.74780 0.62164 0.73939 0.85698 0.97704 0.01644 0.09647 0.22638 1.17426 0.81436 0.72496 0.68433 0.88594 0.89690 0.91597 0.17217 0.19425 0.23258 1.17450 0.81432 0.79971 0.14210 0.82188 0.86144 0.78846 0.10127 0.08580 0.15578 1.17441 0.81413 0.76724 0.29993 0.80370 0.95738 0.80614 -0.10274 -0.20323 0.20119 1.17434 0.81413 0.74720 0.54489 0.92011 0.91130 0.79661 0.12244 0.14654 0.26729 1.17434 0.81411 0.75103 0.54976 0.93135 0.92573 0.77063 0.05442 0.14507 0.24126 1.17442 0.81416 0.75703 0.51279 0.91616 0.93306 0.75304 0.01508 0.07690 0.24340 1.17443 0.81412 0.75632 0.53063 0.91706 0.93697 0.74646 -0.01185 0.09910 0.24750 1.17440 0.81420 0.75341 0.52690 0.93645 0.90461 0.76787 0.15006 -0.02181 0.25208 0.51361 0.29239 0.51361 0.29236 0.51349 0.29602 0.51349 0.29604 0.51330 0.29140 0.51331 0.29137 0.51350 0.29829 0.51350 0.29829 0.51221 0.27573 0.51222 0.27569 0.51414 0.29051 0.51414 0.29051 0.51335 0.26000 0.51334 0.25998 0.51093 0.27930 0.51135 0.27269 0.51093 0.27930 0.49029 0.18154 0.51562 0.26251 0.50694 0.19329 0.51610 0.25801 0.51578 0.25823 0.51572 0.25581 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.311956 -0.270106 -0.462319 -0.377067 -0.371243 -0.376293 -0.352609 -0.394442 -0.356477 -0.270729 -0.695710 0.254743 0.481852 -0.444860 -0.357690 -0.196045 -0.210730 -0.258177 0.194001 0.194030 0.190484 0.190467 0.195298 0.195326 0.188210 0.188219 0.212057 0.212084 0.195352 0.195351 0.226654 0.226678 0.209768 0.215953 0.209769 0.328171 0.221872 0.299772 0.225885 0.225995 0.228463 0.00000 5.59909002e-01 8.47814581e-01 1.21961380e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4231 2.1549 0.0031 2.5825 -100.4655 -108.1969 -112.5857 -7.4385 -0.0576 0.0259 6.6172 -1.1142 -5.5030 -7.4385 -0.0576 0.0259 -200.3630 17.0633 -0.1422 -60.7951 6.6321 0.4480 -3.9220 -1.8201 0.1447 -0.1502 -18180.9545 -621.0689 -169.5780 -137.0263 14.0694 -80.0601 -0.5214 18.8329 -0.7319 -3123.3343 -3315.2798 -135.5167 0.7053 5.4142 -0.4655 0 -789.5760342 5.648E-9 5.551E-5 4.9197095,-0.8283741,-4.0913354,-5.5303325,-0.0428133,0.0192301 C01 [X(C15H23N1O2)] 0.559909 0.8478146 0.0012196 @ -0.000070100 -0.000181408 0.000001705 -0.000019036 -0.000068708 -0.000001449 0.000389617 0.000034992 -0.000001840 -0.000019205 -0.000024168 -0.000000220 -0.000010717 0.000021673 -0.000000073 0.000067281 -0.000020727 0.000000211 0.000005650 -0.000023138 0.000000260 -0.000074740 -0.000018997 0.000000085 -0.000013356 0.000011804 0.000000046 -0.000085311 0.000157436 -0.000002523 0.000009315 0.000007467 -0.000000009 0.000064124 0.000130801 0.000003465 -0.000191278 0.000020683 -0.000000285 0.000174170 0.000057668 -0.000000759 -0.000005257 -0.000092965 0.000000157 -0.000097620 -0.000024199 0.000000127 0.000025194 -0.000099134 -0.000000115 -0.000057616 0.000075304 0.000000168 0.000001450 0.000005846 0.000005603 0.000001507 0.000006084 -0.000006112 0.000002621 -0.000001566 -0.000000175 0.000002810 -0.000000967 0.000000489 -0.000017748 0.000007036 0.000008859 -0.000017374 0.000005723 -0.000008442 -0.000001301 0.000002071 0.000000842 -0.000001435 0.000002033 -0.000001220 0.000006591 0.000010279 -0.000004007 0.000007961 0.000009785 0.000003734 0.000000013 -0.000005859 -0.000002798 -0.000000093 -0.000006119 0.000003162 -0.000001690 -0.000006130 -0.000017093 -0.000000647 -0.000004867 0.000018966 0.000003448 0.000000118 -0.000008375 0.000010636 0.000005799 0.000000179 0.000003211 0.000000496 0.000007920 -0.000044859 -0.000023012 -0.000000512 -0.000010074 -0.000005856 -0.000000396 0.000021819 0.000025462 0.000000321 -0.000020135 0.000004916 -0.000000425 -0.000016966 0.000003566 0.000000466 -0.000020859 0.000000775 0.000000060 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000242312 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6063.inp" -scrdir="/scratch/" chk=000242312-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 000242312 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000395 0.000055 0.007343 0.002733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.292316e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.2639539165 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 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357726 0.000000 2.257100 2.376019 0.000000 5.000714 6.683378 7.240063 0.000000 6.358166 7.785914 8.614928 1.545326 0.000000 3.824107 5.233935 6.076838 1.545338 2.580184 0.000000 7.581608 9.195795 9.817520 2.581080 1.545345 3.963262 0.000000 2.427004 4.264941 4.672662 2.574008 3.959212 1.546842 5.155076 0.000000 8.920899 10.353948 11.174510 3.964882 2.582314 5.162498 1.545973 6.503943 0.000000 1.489552 2.768027 3.632306 3.928611 5.125229 2.545046 6.472347 1.528683 7.707543 0.000000 10.157391 11.734165 12.391054 5.157014 3.960521 6.503679 2.575940 7.730993 1.544004 9.032907 0.000000 1.409391 1.256215 1.386150 6.287771 7.560044 4.983009 8.861811 3.732102 10.140829 2.447720 11.434262 0.000000 3.646644 3.037069 1.421643 8.645088 9.996501 7.439443 11.224997 6.072747 12.565199 4.941086 13.800025 2.522975 0.000000 4.640698 4.432954 2.427910 9.537625 10.963303 8.460467 12.093952 7.004160 13.497513 6.056096 14.653034 3.756532 1.421214 0.000000 4.407130 2.961098 2.496538 9.332410 10.573033 7.993052 11.902523 6.779207 13.155218 5.448370 14.471930 3.047246 1.420235 2.457949 0.000000 5.978862 5.434064 3.728057 10.919532 12.327402 9.802524 13.483202 8.371773 14.873481 7.350111 16.046630 4.966989 2.454031 1.409100 2.836050 0.000000 5.797703 4.322842 3.766602 10.741498 11.984014 9.404171 13.313014 8.184401 14.566100 6.859683 15.883005 4.454233 2.442671 2.814990 1.411530 2.438897 0.000000 6.475503 5.399334 4.259381 11.476201 12.804768 10.234555 14.057102 8.902323 15.380488 7.706024 16.632838 5.258377 2.839094 2.449453 2.462374 1.414610 1.413653 0.000000 5.112018 6.948281 7.282787 1.109958 2.180101 2.180165 2.809930 2.799998 4.252692 4.218918 5.274389 6.441238 8.692079 9.497110 9.465474 10.888601 10.860597 11.519700 0.000000 5.113037 6.949366 7.284521 1.109956 2.180116 2.180181 2.809864 2.800612 4.252776 4.219287 5.274423 6.442541 8.694061 9.499403 9.467321 10.891043 10.862652 11.522036 1.776061 0.000000 6.549780 7.785006 8.786128 2.180480 1.110222 2.808896 2.180051 4.249655 2.810773 5.244090 4.249636 7.668057 10.134832 11.160918 10.624772 12.499611 12.026717 12.905862 3.095787 2.535728 0.000000 6.549007 7.784113 8.784709 2.180445 1.110223 2.808939 2.180044 4.249259 2.810616 5.243846 4.249519 7.667005 10.133158 11.158971 10.623178 12.497494 12.024914 12.903811 2.535574 3.095773 1.776026 0.000000 4.135042 5.232977 6.316746 2.179047 2.807107 1.109888 4.249312 2.185533 5.278574 2.777642 6.681773 5.145443 7.623679 8.714032 8.060973 10.017149 9.457957 10.359868 2.534378 3.094708 3.130766 2.578410 0.000000 4.135550 5.233952 6.317987 2.179068 2.807674 1.109884 4.249656 2.185610 5.279239 2.777621 6.682283 5.146420 7.625213 8.715727 8.062536 10.019023 9.459713 10.361772 3.094711 2.533975 2.578982 3.131754 1.776503 0.000000 7.657298 9.392030 9.850882 2.811199 2.181348 4.252968 1.110287 5.273325 2.179599 6.654438 2.801608 8.973233 11.263063 12.063781 12.009053 13.459942 13.411212 14.094498 2.582990 3.134492 3.096472 2.536596 4.443902 4.785858 0.000000 7.658145 9.392900 9.852344 2.811393 2.181353 4.253056 1.110286 5.273825 2.179585 6.654776 2.801609 8.974299 11.264762 12.065798 12.010626 13.462119 13.412994 14.096565 3.134921 2.583130 2.536474 3.096471 4.785632 4.443929 1.775945 0.000000 2.642185 4.659266 4.730969 2.814007 4.255937 2.186435 5.283915 1.107157 6.692484 2.162278 7.820102 3.976550 6.131146 6.941795 6.951594 8.323760 8.330342 8.949431 2.583694 3.137108 4.791181 4.448518 2.541581 3.101964 5.166681 5.464686 0.000000 2.642923 4.660485 4.732574 2.813952 4.256333 2.186494 5.284146 1.107155 6.693018 2.162332 7.820502 3.977841 6.133027 6.943838 6.953453 8.325952 8.332381 8.951630 3.135999 2.584298 4.449698 4.791184 3.101954 2.541895 5.464022 5.167426 1.779744 0.000000 9.054944 10.349736 11.302949 4.249951 2.808062 5.277638 2.178304 6.681516 1.109268 7.784002 2.182212 10.217880 12.671226 13.653939 13.192639 15.011778 14.596856 15.460088 4.442666 4.784388 3.131499 2.579411 5.157821 5.455676 2.533234 3.093344 6.813681 7.042294 0.000000 9.055653 10.350523 11.304214 4.250074 2.808069 5.277707 2.178301 6.681903 1.109268 7.784286 2.182221 10.218810 12.672727 13.655710 13.194065 15.013719 14.598487 15.461963 4.784423 4.442993 2.579591 3.131269 5.454792 5.158572 3.093352 2.533207 7.042154 6.814904 1.774602 0.000000 2.120108 2.711198 3.959516 4.270660 5.304623 2.832331 6.709712 2.198474 7.848772 1.105959 9.222627 2.703060 5.150927 6.342760 5.485316 7.570159 6.871103 7.807883 4.801507 4.457927 5.188481 5.486570 3.161336 2.609534 7.061307 6.832403 3.100850 2.534940 7.969985 7.768057 0.000000 2.120098 2.709538 3.958608 4.270219 5.303568 2.831622 6.708924 2.198466 7.847561 1.105954 9.221628 2.702004 5.149646 6.341580 5.483721 7.568766 6.869386 7.806252 4.457782 4.801466 5.485223 5.187129 2.608755 3.160130 6.831795 7.060899 2.535379 3.100904 7.766527 7.968649 1.791498 0.000000 10.253693 11.925302 12.458141 5.314759 4.282770 6.720478 2.842225 7.849601 2.197894 9.201693 1.106493 11.559770 13.871640 14.670118 14.598749 16.069046 16.004723 16.705244 5.494376 5.197783 4.472092 4.813506 7.068751 6.841101 3.163417 2.614659 7.983369 7.782080 3.108376 2.548260 9.347710 9.516467 0.000000 11.087789 12.558545 13.334920 6.097565 4.780714 7.359027 3.539733 8.662888 2.204727 9.903207 1.105574 12.329583 14.734426 15.629755 15.351565 17.015662 16.762877 17.557928 6.264472 6.264521 4.938543 4.938432 7.460627 7.461248 3.818347 3.818274 8.790792 8.791313 2.530880 2.530787 10.041897 10.040701 1.787339 0.000000 10.253195 11.924711 12.457125 5.314790 4.282845 6.720525 2.842350 7.849400 2.197895 9.201560 1.106493 11.559063 13.870396 14.668612 14.597569 16.067371 16.003343 16.703631 5.197780 5.494385 4.813676 4.472055 6.840847 7.069282 2.614798 3.163629 7.781469 7.983331 2.548145 3.108380 9.517302 9.346914 1.785570 1.787341 0.000000 2.279094 3.220854 1.022421 6.995732 8.449744 6.002544 9.538657 4.499924 10.960344 3.767439 12.091724 2.037286 2.098408 2.568485 3.391982 3.974099 4.540850 4.786944 6.949277 6.951112 8.697505 8.696033 6.345905 6.347071 9.506356 9.507925 4.421706 4.423242 11.148342 11.149667 4.237028 4.236524 12.108030 13.077276 12.106957 0.000000 4.597035 4.932754 2.638552 9.260860 10.741573 8.325906 11.768979 6.810253 13.221785 6.077728 14.296647 4.022650 2.186032 1.097687 3.452296 2.175375 3.912676 3.442676 9.148091 9.150455 11.002696 11.000715 8.659030 8.660658 11.682109 11.684211 6.650567 6.652542 13.430185 13.432000 6.466726 6.465821 14.268018 15.307106 14.266465 2.330202 0.000000 4.165651 2.242640 2.743314 8.880281 10.022502 7.460534 11.415904 6.391152 12.593981 4.951786 13.964150 2.757170 2.177634 3.445328 1.091938 3.927961 2.186345 3.455171 9.087185 9.088726 10.016486 10.015159 7.452414 7.453789 11.579535 11.580823 6.665395 6.667030 12.585276 12.586457 4.880868 4.879211 14.135753 14.798276 14.134796 3.752897 4.351469 0.000000 6.803300 6.466971 4.595864 11.653735 13.100779 10.616661 14.192082 9.143492 15.618299 8.224969 16.737300 5.905246 3.443078 2.168891 3.931667 1.095644 3.436005 2.182165 11.571583 11.574184 13.309411 13.307147 10.871796 10.873742 14.126418 14.128777 9.031688 9.033935 15.788816 15.790913 8.488400 8.487077 16.724350 17.731622 16.722517 4.658005 2.494852 5.023557 0.000000 6.522616 4.748322 4.655268 11.360376 12.525589 9.959181 13.908267 8.841129 15.098769 7.436891 16.462352 5.129351 3.431290 3.910854 2.164897 3.433894 1.095877 2.177515 11.529809 11.531758 12.514355 12.512628 9.944635 9.946372 14.048959 14.050644 9.047454 9.049447 15.085156 15.086719 7.357892 7.356067 16.619549 17.302817 16.618224 5.507746 5.008541 2.505781 4.345487 0.000000 7.568423 6.413487 5.354280 12.568887 13.890837 11.318004 15.149911 9.994894 16.468134 8.784556 17.725763 6.337306 3.934088 3.442452 3.453081 2.183084 2.183566 1.094997 12.611625 12.614053 13.981370 13.979215 11.427979 11.429977 15.187255 15.189427 10.039549 10.041823 16.539798 16.541783 8.862125 8.860421 17.798522 18.647883 17.796798 5.862480 4.347621 4.359763 2.519510 2.514618 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,18,16,17,8,14,15,10,13,12,3,2,1/E:(8,9)(11,12)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2s3;s3;s13;s13;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5035846 0.0745999 0.0727075 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= 8615 LenP2D= 27072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.98D-04 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= 201 202 203 203 203 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.130062019170 -789.092972030602 0.037089988568 -789.408741573948 -0.315769543346 -789.281539704852 0.127201869096 -789.528739479025 -0.247199774174 -789.574409145982 -0.045669666957 -789.575412083992 -0.001002938010 -789.575705124991 -0.000293040999 -789.575721217307 -0.000016092316 -789.575723717696 -0.000002500389 -789.576033046619 -0.000309328923 -789.576033174504 -0.000000127885 -789.576033175232 -0.000000000728 -789.576033245671 -0.000000070439 -789.576033257284 -0.000000011613 -789.576033257700 -0.000000000416 -789.576033257712 -0.000000000013 -789.576033257740 -0.000000000028 -789.576033258 18 7.854737742624e+02 -4.160465182651e+03 1.424151421215e+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=334860273. 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= 3.61D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.04D+02 2.82D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.01D-01 1.25D-01. 122 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.87D-04 1.37D-03. 64 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.31D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.77D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.15D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.644 4.682 164.526 -0.081 0.026 106.390 378.804 7.617 330.048 -0.192 0.081 176.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2117.500S 2018-01-17T15:57:25.000+01:00 -18.79970 -18.75095 -14.04676 -10.04917 -9.95789 -9.95187 -9.91040 -9.90914 -9.90548 -9.90208 -9.89947 -9.89897 -9.89683 -9.89122 -9.88804 -9.88786 -9.88631 -9.87910 -1.00868 -0.92787 -0.87307 -0.77152 -0.73592 -0.71501 -0.68920 -0.67719 -0.67147 -0.63431 -0.59494 -0.57032 -0.55800 -0.53441 -0.52118 -0.51523 -0.51086 -0.49519 -0.46995 -0.44359 -0.43864 -0.42359 -0.40501 -0.39953 -0.39421 -0.38718 -0.38480 -0.37976 -0.37504 -0.37068 -0.35619 -0.35527 -0.33440 -0.32650 -0.32516 -0.31848 -0.31828 -0.30506 -0.30314 -0.29421 -0.29397 -0.28030 -0.28029 -0.27446 -0.27329 -0.26563 -0.25064 -0.22901 -0.22653 -0.19525 -0.04319 -0.03788 0.00697 0.04759 0.06484 0.08055 0.08287 0.08983 0.09851 0.10204 0.10538 0.11591 0.12393 0.13168 0.13311 0.13640 0.14093 0.14928 0.15258 0.15864 0.16079 0.16347 0.16883 0.17284 0.17834 0.17983 0.18725 0.19372 0.19812 0.19927 0.19952 0.21040 0.21706 0.22434 0.22574 0.23000 0.23996 0.24130 0.24916 0.25227 0.26081 0.26702 0.27218 0.27817 0.28130 0.28978 0.29564 0.29868 0.30530 0.30573 0.30883 0.31619 0.31811 0.32664 0.33172 0.34041 0.34548 0.35677 0.36360 0.36780 0.36822 0.37211 0.38644 0.39387 0.39531 0.40216 0.40260 0.41851 0.42388 0.43306 0.44117 0.44301 0.44794 0.47245 0.47712 0.48350 0.48886 0.49262 0.49477 0.50943 0.51936 0.53598 0.55021 0.56483 0.59163 0.59557 0.61281 0.62302 0.63304 0.65013 0.66552 0.70502 0.72917 0.73530 0.77915 0.80505 0.83173 0.83583 0.83600 0.85904 0.88030 0.89878 0.91122 0.91988 0.93169 0.95451 0.96224 0.96550 0.97133 0.97801 1.00183 1.00846 1.01101 1.01526 1.03703 1.04513 1.08435 1.09250 1.09604 1.10539 1.11204 1.13325 1.14351 1.15991 1.16259 1.16947 1.18664 1.18948 1.22089 1.24268 1.25002 1.28774 1.31327 1.34699 1.41362 1.44020 1.48260 1.52940 1.67683 1.73338 22.28895 22.38569 22.47894 22.53396 22.54445 22.55744 22.57623 22.61191 22.63218 22.64224 22.66440 22.67352 22.67769 22.68679 22.77008 31.49527 41.51587 41.53760 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.311957 -0.270109 -0.462320 -0.377067 -0.371243 -0.376295 -0.352611 -0.394441 -0.356475 -0.270730 -0.695710 0.254753 0.481856 -0.444853 -0.357704 -0.196046 -0.210730 -0.258176 0.194001 0.194030 0.190484 0.190467 0.195298 0.195327 0.188211 0.188219 0.212057 0.212085 0.195352 0.195351 0.226654 0.226678 0.209767 0.215953 0.209769 0.328169 0.221871 0.299772 0.225886 0.225995 0.228462 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 O N C C C C C C C C C C C C C C C -0.311957 -0.270109 -0.134151 0.010964 0.009709 0.014330 0.023819 0.029700 0.034228 0.182602 -0.060221 0.254753 0.481856 -0.222982 -0.057932 0.029840 0.015265 -0.029713 0.00000 -5.63896609e-01 8.45163995e-01 3.15426355e-04 2.77643645e+02 4.68229930e+00 1.64525507e+02 -8.06903201e-02 2.59732941e-02 1.06389720e+02 -9.4589 -0.0016 0.0010 0.0015 3.3259 5.3427 17.0133 26.2966 42.8851 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 12.5437 26.2936 42.3086 48.9481 66.3987 73.4233 75.1622 88.7007 107.8174 132.0805 143.0985 150.5245 150.7761 166.4717 218.0942 227.5815 250.5156 291.7766 327.2350 342.1268 399.5629 407.1837 456.3102 484.8123 508.9300 600.2879 615.8373 642.9259 695.7317 701.4478 710.5185 723.8843 731.6850 754.7401 765.8528 795.0134 825.4693 840.0214 861.1675 887.3490 908.3577 912.6225 939.4935 971.0542 983.8203 990.6529 995.5109 1003.7759 1011.8938 1024.5642 1032.0471 1048.7530 1077.9345 1079.7979 1086.8261 1089.9159 1125.6818 1153.5715 1160.6032 1172.4585 1188.7402 1188.9590 1221.3528 1224.1826 1259.1043 1259.9891 1264.7956 1277.1901 1284.4310 1296.3793 1298.4914 1303.5383 1323.5645 1337.6130 1354.9416 1358.2045 1373.1402 1388.0905 1390.3962 1434.7172 1463.0598 1464.1470 1468.4076 1470.8774 1476.7197 1477.0705 1482.6646 1485.9176 1488.5341 1491.9073 1519.8387 1600.8769 1618.6846 1663.2808 2952.2778 2954.0084 2957.7466 2964.5427 2969.9644 2972.6971 2986.8359 2989.4327 2995.0713 3000.6742 3007.2783 3023.3519 3037.5347 3046.6399 3069.2045 3071.5322 3074.8711 3112.0902 3132.0530 3144.3177 3165.6036 3189.1946 3541.8946 4.9227 4.6113 3.2942 1.9707 4.7592 2.8716 4.3635 2.0535 2.4348 2.0304 4.3184 2.1626 4.7377 2.8705 4.6001 1.1326 4.3113 4.0299 4.3443 6.3417 3.6558 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