Gaussian 09 GINC-KIMIK2068 CBGUSER 000161776 EM64L-G09RevD.01 5-Sep-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 262.20139999999986 0 1 AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9574.inp" -scrdir="/scratch/" chk=000161776.chk nprocshared=4 mem=3GB #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 000161776 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 21 6 10 15 16 18 38 21 41 42 6 7 11 22 9 23 8 24 25 10 14 26 13 29 30 27 28 12 17 13 16 18 21 31 32 33 34 35 19 20 36 37 20 39 40 1.2276 1.484 1.4737 1.466 1.3781 1.38 1.0105 1.3784 1.0151 1.0146 1.5915 1.5346 1.5198 1.1003 1.5774 1.1022 1.5303 1.0943 1.0985 1.5326 1.5284 1.0995 1.4904 1.0957 1.0969 1.0978 1.0988 1.4006 1.4011 1.4088 1.3821 1.3753 1.5002 1.0968 1.0974 1.0965 1.0943 1.0958 1.394 1.4044 1.0862 1.0809 1.4039 1.0838 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 6 10 16 16 18 21 21 41 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 24 7 7 7 10 10 14 6 6 6 13 13 29 2 2 2 8 8 27 5 5 12 11 11 13 9 9 12 8 8 8 21 21 31 2 2 2 33 33 34 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 1 1 4 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 15 15 18 38 38 41 42 42 7 11 22 11 22 22 5 9 23 9 23 23 8 24 25 24 25 25 10 14 26 14 26 26 13 29 30 29 30 30 8 27 28 27 28 28 12 17 17 13 16 16 12 18 18 21 31 32 31 32 32 33 34 35 34 35 35 12 19 19 20 36 36 13 37 37 20 39 39 19 40 40 4 14 14 110.9806 112.8719 108.9013 110.2763 124.9774 124.7459 122.8586 120.7216 116.4168 110.1173 111.1267 107.809 113.2324 108.111 106.1827 109.767 112.3386 108.5994 112.1981 107.2887 106.408 110.6569 109.2932 109.8259 110.1987 110.0772 106.7059 110.7096 110.5653 108.0814 110.6933 108.2569 108.4375 110.6523 110.4814 109.8736 108.5316 109.0819 108.1626 111.9279 109.2962 110.4385 107.8601 110.1822 106.9726 116.7537 127.129 116.0112 127.6826 123.0366 109.2803 119.6842 133.4961 106.8197 112.5217 110.0655 109.5748 107.3 110.0766 107.1401 110.7586 111.3112 112.092 105.3118 108.117 108.9752 105.9089 132.7149 121.376 121.0611 120.7398 118.1987 107.7144 120.3269 131.9585 116.4844 122.0474 121.4658 122.01 119.029 118.96 123.762 125.0167 111.2212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 38 38 16 16 38 38 41 41 42 42 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 7 7 22 22 2 2 2 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 6 6 29 29 30 30 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 8 8 31 31 32 32 3 3 12 12 11 11 36 36 16 16 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 5 9 23 5 9 23 8 27 28 8 27 28 33 34 35 33 34 35 12 19 12 19 13 37 13 37 1 14 1 14 2 9 23 2 9 23 2 9 23 8 24 25 8 24 25 8 24 25 12 17 12 17 12 17 13 29 30 13 29 30 13 29 30 10 14 26 10 14 26 10 14 26 2 27 28 2 27 28 2 27 28 21 31 32 21 31 32 21 31 32 12 18 12 18 12 18 13 16 13 16 20 36 20 36 9 18 9 18 3 19 3 19 3 37 3 37 1 4 1 4 1 4 20 39 20 39 19 40 19 40 17 40 17 40 59.2311 -175.1979 -57.7782 -178.2002 -52.6292 64.7905 -60.35 -179.7718 62.8059 174.8092 55.3874 -62.0349 -175.7789 67.4134 -54.9321 -52.055 -168.8627 68.7919 -0.1501 179.6691 -179.958 -0.1388 0.217 -179.9405 -179.9745 -0.132 -179.3251 0.809 0.0199 -179.846 -56.4444 177.9043 61.383 177.2638 51.6125 -64.9087 61.2907 -64.3606 179.1181 53.8845 175.4137 -67.8451 178.9813 -59.4895 57.2517 -63.6637 57.8655 174.6067 -27.9381 155.981 -152.4889 31.4302 89.0332 -87.0477 -173.3479 66.4297 -52.8344 -49.1134 -169.3358 71.4 67.9361 -52.2862 -171.5504 -54.0318 -177.0791 64.3765 -175.0256 61.9272 -56.6172 67.5499 -55.4974 -174.0418 57.0097 177.273 -66.291 179.9829 -59.7539 56.6822 -61.2919 58.9714 175.4074 -58.3847 -178.001 64.4257 178.5585 58.9422 -58.6311 59.9427 -59.6736 -177.2469 23.981 -155.8965 145.362 -34.5155 -97.0031 83.1194 2.2883 -178.0143 178.8121 -1.4905 177.7343 -2.01 1.6283 -178.116 -0.0736 179.8335 -179.8049 0.1023 -179.7184 0.4372 0.0279 -179.8166 179.6974 -0.1198 -0.1914 179.9914 -29.6949 150.169 91.5147 -88.6214 -152.2231 27.6407 -179.2909 0.1548 0.5055 179.9512 -0.7698 179.5974 178.9809 -0.652 -0.3379 179.2952 -179.7871 -0.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12619 LenP2D= 40656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.97D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00319 0.00551 0.00607 0.00781 0.00867 0.00976 0.01192 0.01473 0.01627 0.01795 0.01953 0.01971 0.02035 0.02048 0.02057 0.02072 0.02088 0.02111 0.02122 0.02181 0.02238 0.02402 0.02903 0.03482 0.03532 0.03678 0.04095 0.04175 0.04360 0.04514 0.04816 0.04940 0.05132 0.05437 0.05564 0.05663 0.05893 0.05946 0.06052 0.06999 0.07527 0.08084 0.08326 0.09003 0.09259 0.09312 0.09547 0.10500 0.12827 0.13580 0.14950 0.15245 0.15759 0.15989 0.16000 0.16000 0.16001 0.16007 0.16016 0.16035 0.16124 0.16251 0.16529 0.18898 0.19750 0.20413 0.21328 0.22058 0.22238 0.23417 0.23546 0.24452 0.24757 0.24833 0.25374 0.26396 0.27981 0.28152 0.28744 0.29736 0.30278 0.32415 0.33075 0.33578 0.33663 0.33695 0.33797 0.33857 0.33921 0.33991 0.34017 0.34073 0.34102 0.34132 0.34215 0.34329 0.34501 0.34677 0.35049 0.35335 0.35566 0.35584 0.35975 0.36106 0.38905 0.40864 0.41574 0.44109 0.44684 0.45095 0.45200 0.45466 0.45924 0.46606 0.46749 0.48687 0.49692 0.52233 0.84997 RFO step: Lambda=-2.29722306D-08. 1 2 0.00093460 0.00000098 0.00000062 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.39306 2.82390 2.80431 2.79654 2.64995 2.67687 1.92217 2.62264 1.92380 1.92789 2.97703 2.91934 2.89196 2.10202 2.95394 2.12684 2.91357 2.09025 2.09958 2.90997 2.92357 2.09187 2.85003 2.08729 2.09727 2.09230 2.12679 2.66704 2.66385 2.71450 2.69443 2.63178 2.90049 2.09584 2.09440 2.08735 2.08181 2.11692 2.67356 2.70525 2.06989 2.05747 2.67138 2.07016 2.07188 1.95368 1.99277 1.92413 1.90966 2.19460 2.17892 2.13185 2.06879 2.08253 1.93556 1.94150 1.84144 1.97073 1.87826 1.88996 1.90244 1.93063 1.92329 1.96375 1.86872 1.87386 1.94044 1.91484 1.90602 1.91251 1.91684 1.87191 1.91092 1.95480 1.89668 1.93156 1.88792 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0.00012 0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00006 0.00010 0.00014 0.00011 -0.00007 -0.00003 -0.00006 0.00000 0.00002 0.00001 0.00019 0.00021 0.00020 -0.00003 -0.00001 -0.00001 -0.00019 -0.00017 -0.00018 -0.00050 -0.00056 -0.00036 -0.00043 0.00070 0.00020 0.00057 0.00006 -0.00011 -0.00005 0.00005 0.00012 -0.00011 -0.00010 -0.00013 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00011 0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00006 0.00015 0.00019 0.00020 0.00024 0.00020 0.00024 0.00005 0.00003 0.00001 0.00005 0.00003 0.00000 0.00008 0.00007 0.00004 0.00006 0.00005 0.00013 0.00004 0.00003 0.00012 0.00008 0.00007 0.00016 -0.00008 -0.00007 -0.00007 -0.00014 -0.00012 -0.00013 -0.00015 -0.00014 -0.00014 0.00031 0.00041 0.00039 0.00030 0.00040 0.00038 0.00027 0.00037 0.00035 -0.00008 -0.00055 -0.00008 -0.00056 -0.00009 -0.00057 -0.00018 0.00005 -0.00021 0.00002 -0.00004 -0.00006 0.00000 -0.00002 0.00014 0.00050 -0.00006 0.00029 -0.00007 -0.00001 0.00013 0.00018 -0.00016 0.00041 -0.00060 -0.00003 -0.00245 -0.00251 -0.00250 -0.00257 -0.00244 -0.00251 0.00007 0.00016 0.00000 0.00009 -0.00002 -0.00010 0.00000 -0.00007 0.00002 0.00010 -0.00007 0.00000 2.39306 2.82393 2.80434 2.79657 2.64994 2.67687 1.92217 2.62262 1.92379 1.92790 2.97702 2.91935 2.89196 2.10202 2.95393 2.12683 2.91357 2.09027 2.09958 2.90992 2.92365 2.09188 2.85003 2.08730 2.09726 2.09230 2.12678 2.66704 2.66386 2.71450 2.69443 2.63180 2.90045 2.09583 2.09440 2.08735 2.08182 2.11691 2.67356 2.70524 2.06989 2.05747 2.67139 2.07016 2.07188 1.95364 1.99268 1.92409 1.90967 2.19459 2.17891 2.13187 2.06880 2.08250 1.93551 1.94151 1.84149 1.97074 1.87827 1.88993 1.90243 1.93061 1.92328 1.96380 1.86873 1.87385 1.94046 1.91483 1.90602 1.91254 1.91685 1.87186 1.91095 1.95472 1.89671 1.93160 1.88795 1.88018 1.91933 1.92273 1.87901 1.92925 1.94281 1.86954 1.95211 1.88268 1.94099 1.91115 1.90411 1.87078 2.02177 2.23016 2.03084 2.22188 2.15248 1.90881 2.07737 2.35001 1.85575 1.95317 1.90578 1.92776 1.86542 1.93798 1.87055 1.89752 1.93727 1.97899 1.87344 1.88277 1.89027 1.84857 2.33473 2.09989 2.10625 2.10832 2.06861 1.90196 2.10264 2.27859 2.03445 2.14030 2.10843 2.14243 2.06958 2.07116 2.12142 2.14195 2.01971 1.02668 -3.08856 -1.01925 -3.05515 -0.88721 1.18210 -1.06084 3.11967 1.07294 2.98408 0.88141 -1.16533 -3.09027 1.13607 -0.99628 -0.87356 -2.93040 1.22043 0.00456 -3.13634 -3.14158 0.00070 -0.00607 3.13471 3.14003 -0.00238 3.11883 -0.03826 -0.01706 3.10904 -0.97251 -3.12073 1.10773 3.10193 0.95370 -1.10102 1.05629 -1.09194 3.13652 0.95070 3.06905 -1.16717 -3.14000 -1.02164 1.02532 -1.05525 1.06310 3.11007 -0.50634 2.66768 -2.69559 0.47843 1.50959 -1.59958 -3.03247 1.12005 -0.91300 -0.90009 -3.03076 1.21938 1.15160 -0.97907 -3.01212 -0.94166 -3.09105 1.11709 -3.06135 1.07245 -1.00260 1.16987 -0.97952 -3.05458 0.99088 3.07687 -1.16386 -3.12930 -1.04331 0.99915 -1.07333 1.01266 3.05512 -1.18923 3.03228 0.97951 2.95627 0.89460 -1.15817 0.89556 -1.16612 3.06430 0.43114 -2.69837 2.55794 -0.57157 -1.64974 1.50394 0.03911 -3.10940 -3.13108 0.00360 3.10193 -0.03371 -0.00709 3.14045 0.00074 3.13337 -3.13474 -0.00211 -3.13728 0.00373 -0.00152 3.13950 3.13549 -0.00518 0.00491 -3.13576 -0.79594 2.36135 1.28964 -1.83625 -2.95896 0.19833 3.13362 -0.00660 -0.00721 3.13576 0.00361 -3.13423 3.13939 0.00155 0.00374 3.14158 -3.13920 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.008993 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.690983e-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 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 21 6 10 15 16 18 38 21 41 42 6 7 11 22 9 23 8 24 25 10 14 26 13 29 30 27 28 12 17 13 16 18 21 31 32 33 34 35 19 20 36 37 20 39 40 1.2664 1.4943 1.484 1.4799 1.4023 1.4165 1.0172 1.3878 1.018 1.0202 1.5754 1.5448 1.5304 1.1123 1.5632 1.1255 1.5418 1.1061 1.1111 1.5399 1.5471 1.107 1.5082 1.1045 1.1098 1.1072 1.1255 1.4113 1.4097 1.4365 1.4258 1.3927 1.5349 1.1091 1.1083 1.1046 1.1016 1.1202 1.4148 1.4316 1.0953 1.0888 1.4136 1.0955 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 6 10 16 16 18 21 21 41 6 6 6 7 7 11 2 2 2 5 5 9 5 5 5 8 8 24 7 7 7 10 10 14 6 6 6 13 13 29 2 2 2 8 8 27 5 5 12 11 11 13 9 9 12 8 8 8 21 21 31 2 2 2 33 33 34 3 3 12 11 11 20 3 3 13 16 16 20 17 17 19 1 1 4 2 2 2 3 3 3 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 15 15 18 38 38 41 42 42 7 11 22 11 22 22 5 9 23 9 23 23 8 24 25 24 25 25 10 14 26 14 26 26 13 29 30 29 30 30 8 27 28 27 28 28 12 17 17 13 16 16 12 18 18 21 31 32 31 32 32 33 34 35 34 35 35 12 19 19 20 36 36 13 37 37 20 39 39 19 40 40 4 14 14 111.9377 114.1772 110.2447 109.4155 125.7411 124.8428 122.1462 118.5329 119.3201 110.8995 111.24 105.507 112.9146 107.6161 108.2865 109.0017 110.6172 110.1962 112.5145 107.0696 107.3643 111.179 109.7123 109.2071 109.5786 109.8266 107.2528 109.4877 112.0018 108.6716 110.6701 108.17 107.7293 109.9702 110.1653 107.6573 110.5364 111.3178 107.1164 111.8467 107.8686 111.2122 109.503 109.0969 107.1875 115.8382 127.7794 116.3585 127.3041 123.3284 109.3665 119.0242 134.6463 106.3266 111.9134 109.192 110.4536 106.8836 111.0311 107.1738 108.7194 110.9976 113.3893 107.3413 107.8734 108.3031 105.9152 133.7707 120.3141 120.6786 120.7976 118.523 108.9748 120.4723 130.5528 116.5657 122.6306 120.8037 122.7527 118.5781 118.6689 121.5466 122.73 115.7171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 10 10 10 15 15 15 6 6 6 15 15 15 6 6 6 10 10 10 18 18 38 38 16 16 38 38 41 41 42 42 7 7 7 11 11 11 22 22 22 6 6 6 11 11 11 22 22 22 6 6 7 7 22 22 2 2 2 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 7 7 7 14 14 14 26 26 26 7 7 7 10 10 10 26 26 26 6 6 29 29 30 30 5 5 17 17 5 5 12 12 11 11 16 16 11 11 13 13 9 9 12 12 8 8 31 31 32 32 3 3 12 12 11 11 36 36 16 16 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 12 12 12 12 17 17 17 17 13 13 13 13 16 16 16 16 18 18 18 18 21 21 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 5 9 23 5 9 23 8 27 28 8 27 28 33 34 35 33 34 35 12 19 12 19 13 37 13 37 1 14 1 14 2 9 23 2 9 23 2 9 23 8 24 25 8 24 25 8 24 25 12 17 12 17 12 17 13 29 30 13 29 30 13 29 30 10 14 26 10 14 26 10 14 26 2 27 28 2 27 28 2 27 28 21 31 32 21 31 32 21 31 32 12 18 12 18 12 18 13 16 13 16 20 36 20 36 9 18 9 18 3 19 3 19 3 37 3 37 1 4 1 4 1 4 20 39 20 39 19 40 19 40 17 40 17 58.8187 -176.9695 -58.4048 -175.0437 -50.832 67.7327 -60.7817 178.7429 61.4742 170.9644 50.489 -66.7797 -177.0578 65.0925 -57.0822 -50.0402 -167.8899 69.9354 0.2901 -179.6668 -179.9787 0.0645 -0.388 179.5944 179.8778 -0.1399 178.7022 -2.1895 -0.9806 178.1278 -55.7141 -178.7992 63.4753 177.7325 54.6474 -63.0782 60.5262 -62.5588 179.7156 54.4704 175.8405 -66.8728 -179.9081 -58.5379 58.7488 -60.4599 60.9103 178.1969 -29.0196 152.8357 -154.4574 27.3978 86.4822 -91.6626 -173.7503 64.172 -52.3111 -51.5741 -173.6518 69.8651 65.9771 -56.1006 -172.5837 -53.9565 -177.1067 63.9967 -175.4048 61.445 -57.4516 67.0236 -56.1266 -175.0232 56.7775 176.2953 -66.6806 -179.2877 -59.7699 57.2543 -61.4884 58.0294 175.0536 -68.1555 173.7134 56.0998 169.3645 51.2335 -66.3801 51.296 -66.835 175.5514 24.7068 -154.5733 146.5638 -32.7163 -94.5181 86.2018 2.2508 -178.1582 -179.3856 0.2054 177.7299 -1.928 -0.4066 179.9356 0.034 179.5003 -179.6037 -0.1374 -179.7492 0.2147 -0.094 179.8699 179.6598 -0.3201 0.3158 -179.6642 -45.4637 135.4396 74.0341 -105.0626 -169.3959 11.5073 179.5391 -0.3875 -0.4128 179.6606 0.2081 -179.5727 179.8736 0.0928 0.2129 179.9935 -179.8591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267992 0.000000 8.796200 6.022003 0.000000 2.299570 6.105779 9.735329 0.000000 4.375290 2.516457 4.660143 5.478724 0.000000 5.482191 1.483978 4.619832 6.320453 1.591506 0.000000 3.162522 2.944951 5.962247 3.961663 1.534601 2.562798 0.000000 2.884832 2.491508 7.114967 3.670410 2.520648 2.938551 1.530288 0.000000 6.825977 2.543573 3.701057 7.846260 2.630211 1.577396 3.973461 4.425249 0.000000 4.373538 1.473734 7.019193 4.851439 2.920608 2.437251 2.519787 1.532581 3.852491 0.000000 5.257949 3.858881 3.551756 6.262721 1.519813 2.566387 2.550459 3.892259 3.008812 4.335748 0.000000 6.611506 4.251958 2.203078 7.596954 2.487557 2.811984 3.778185 4.966407 2.507114 5.066207 1.400596 0.000000 7.321272 3.839957 2.225025 8.324759 2.956267 2.523466 4.383059 5.249941 1.490417 4.960542 2.521637 1.408786 0.000000 2.423029 3.834453 8.396797 2.376465 3.875383 4.335719 2.514168 1.528415 5.877513 2.517998 5.063249 6.240077 6.642494 0.000000 6.601965 1.466023 6.530495 7.239081 3.851033 2.458163 4.323229 3.771968 2.932739 2.391835 5.021129 5.113474 4.356287 4.907509 0.000000 7.657139 5.618875 1.378100 8.584710 3.792464 4.163624 4.956152 6.255326 3.678821 6.412326 2.445925 1.382105 2.276117 7.448031 6.400754 0.000000 5.194778 5.091262 4.116882 6.113445 2.616000 3.888394 3.061723 4.556855 4.400127 5.313741 1.401072 2.376094 3.729371 5.447368 6.326635 2.770521 0.000000 8.634554 5.119259 1.380012 9.611179 4.294069 3.850000 5.699124 6.618193 2.633319 6.279670 3.601534 2.235460 1.375267 7.990498 5.426330 2.263122 4.568027 0.000000 7.643041 6.548129 2.539389 8.497971 4.385374 5.111452 5.267974 6.713954 4.908342 7.129681 2.871497 2.420637 3.601435 7.735833 7.484066 1.393953 2.456286 3.636904 0.000000 6.484200 6.289336 3.725536 7.313982 3.884452 4.962143 4.442450 5.947317 5.163412 6.621884 2.442504 2.740695 4.133858 6.809653 7.417292 2.378931 1.404410 4.575091 1.403859 0.000000 1.227628 5.008582 8.886316 1.378436 4.414916 5.293935 2.977275 2.518535 6.776238 3.865478 5.369385 6.697061 7.341760 1.500161 6.230866 7.782889 5.400552 8.669541 7.829211 6.710744 0.000000 4.276190 2.747103 5.009020 5.790803 1.100280 2.194228 2.148343 2.766709 2.876947 3.294155 2.110106 2.944951 3.301624 4.183574 4.107454 4.197560 3.063210 4.599653 4.787282 4.289583 4.578882 0.000000 5.849866 2.111969 4.646833 6.300079 2.188690 1.102201 2.778226 3.274414 2.164544 2.652645 2.817326 2.994742 2.790065 4.432413 2.738503 4.203995 4.006396 3.966190 5.098323 4.981120 5.463639 3.081753 0.000000 2.522700 3.921537 6.340090 3.604146 2.159223 3.513994 1.094317 2.166963 4.778630 3.470778 2.789432 4.164987 5.000299 2.774432 5.345515 5.189449 2.830570 6.262150 5.246225 4.201684 2.640779 2.453750 3.792212 0.000000 3.745236 3.392376 5.977049 3.917385 2.169173 2.856808 1.098535 2.168580 4.290528 2.826547 2.782162 3.910543 4.564073 2.722910 4.581859 4.968535 3.151030 5.793820 5.209931 4.401467 3.267467 3.061442 2.626767 1.759387 0.000000 2.691406 2.734970 7.381849 4.082058 2.770984 3.325738 2.143616 1.099496 4.605518 2.147903 4.182755 5.240520 5.483978 2.146606 4.043609 6.539795 4.847021 6.854425 7.010931 6.241976 2.750744 2.561575 3.945537 2.454718 3.059183 0.000000 4.642313 2.108617 8.005846 5.081190 3.909107 3.386933 3.455251 2.141477 4.647122 1.097785 5.373817 6.087745 5.883179 2.726908 2.589831 7.450172 6.341440 7.184152 8.193425 7.672698 4.115036 4.095230 3.658194 4.282964 3.813450 2.440858 0.000000 4.881994 2.123695 7.076143 4.881206 3.346162 2.717020 2.818099 2.172100 4.150847 1.098761 4.550986 5.219846 5.135501 2.738448 2.661617 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3.070357 4.717977 4.949171 3.509099 2.179822 6.405894 2.703937 6.035865 7.145023 7.382408 1.109073 4.970538 8.457193 6.525511 8.758328 8.831204 7.935062 2.138846 4.888880 5.132299 3.841798 3.764018 2.529218 2.474859 2.982247 6.843371 6.520479 0.000000 3.349883 4.212499 8.534949 2.554217 4.213389 4.569716 2.788558 2.195494 6.130895 2.845253 5.235757 6.388873 6.833224 1.108311 5.204545 7.568806 5.528445 8.146890 7.794900 6.850445 2.192069 4.745023 4.429824 3.139512 2.544724 3.087552 3.215013 2.599780 6.603715 6.510983 1.784459 0.000000 6.556635 2.111708 7.677508 7.413404 4.610879 3.433122 4.868245 3.988300 3.946012 2.583495 5.938770 6.155136 5.420597 4.942854 1.104580 7.512806 7.195633 6.520988 8.561449 8.385637 6.279072 4.678797 3.799572 5.846410 5.193107 4.121753 2.233442 3.013860 3.674310 3.950496 4.703706 5.269938 0.000000 7.313813 2.138220 6.278044 8.265204 4.204504 2.814012 5.003447 4.613290 2.610113 3.391109 5.250312 5.093071 4.077116 5.896721 1.101647 6.345794 6.631447 5.007913 7.550978 7.634435 7.126243 4.235973 3.308907 5.977717 5.359153 4.697872 3.545838 3.810565 2.130416 2.581482 5.935365 6.202756 1.777392 0.000000 7.192684 2.181998 6.609473 7.647330 4.270748 2.797589 4.674987 4.276603 3.242202 2.820918 5.298194 5.302153 4.513924 5.280564 1.120227 6.539607 6.564118 5.485409 7.625401 7.597675 6.700501 4.704481 2.682319 5.765855 4.678033 4.757994 3.066729 2.692277 2.721549 3.731511 5.324799 5.287654 1.798485 1.801014 0.000000 5.018234 5.332123 5.282194 5.087243 2.920613 4.338215 2.807778 4.278130 5.148893 5.280145 2.183575 3.407199 4.711763 4.947764 6.700308 3.915795 1.095337 5.662060 3.467427 2.178674 4.817456 3.370010 4.438042 2.242493 2.903753 4.586629 6.275873 5.427105 6.120176 5.503993 6.020375 4.992681 7.420631 7.100435 6.941856 0.000000 9.895057 5.648772 2.180881 10.573775 5.211150 4.534775 6.649451 7.451930 3.169918 6.933108 4.685955 3.337236 2.257566 8.882446 5.703484 3.322660 5.706547 1.088765 4.685744 5.691751 9.733998 5.445835 4.633157 7.282358 6.757644 7.653286 7.732104 7.052857 3.085003 3.594362 9.483483 8.955484 6.749168 5.104739 5.693913 6.742172 0.000000 10.261845 7.068072 1.017169 10.698653 5.722620 5.666627 7.021112 8.216289 4.731135 8.102486 4.561058 3.244325 3.261182 9.516780 7.529005 2.160418 4.974031 2.165092 2.981610 4.331217 10.092399 6.061053 5.626133 7.359708 7.007310 8.477559 9.076059 8.143016 5.066534 5.221368 10.334490 9.495536 8.612771 7.158587 7.494435 6.064762 2.551916 0.000000 9.252520 7.660142 2.976932 9.386827 5.534130 6.200754 6.396829 7.872475 5.939216 8.274916 4.010891 3.473310 4.543023 8.891169 8.578036 2.207523 3.486866 4.294564 1.095482 2.187355 9.079184 5.950242 6.112416 6.325828 6.298186 8.175384 9.349582 8.284518 6.648804 6.432835 9.894704 8.807803 9.599519 8.525950 8.604236 4.360899 5.157727 2.995830 0.000000 7.428533 7.248636 4.720592 7.354617 4.814121 5.965806 5.135217 6.658734 6.293726 7.458719 3.447943 3.863044 5.284013 7.378889 8.458957 3.402693 2.180145 5.674313 2.165077 1.096394 7.251764 5.245831 5.917080 4.714507 5.037733 6.969163 8.515447 7.492237 7.194047 6.731819 8.458731 7.299100 9.337331 8.672045 8.576197 2.479057 6.721166 5.141093 2.500709 0.000000 3.238271 6.291336 9.830966 1.018029 5.660390 6.447038 4.118102 3.937033 7.974202 5.012349 6.355458 7.678617 8.434445 2.647617 7.419022 8.662995 6.148762 9.706606 8.530181 7.331134 2.113291 6.096170 6.329663 3.827995 3.884933 4.511233 5.345193 4.859459 8.597057 8.310064 3.240480 2.283031 7.486567 8.369025 7.542546 5.286117 10.628572 10.736986 9.438466 7.453327 0.000000 2.544335 7.016701 10.354031 1.020198 6.119395 7.174823 4.673619 4.517465 8.608266 5.870311 6.766453 8.166421 9.020607 3.413309 8.279106 9.110012 6.405576 10.304061 8.860302 7.560138 2.078347 6.287620 7.288075 4.027486 4.786194 4.704865 6.148911 6.012608 9.370947 8.760558 3.946018 3.572728 8.316071 9.129433 8.601328 5.411706 11.270058 11.253370 9.741204 7.563884 1.759079 0.000000 0.5000779 0.1942318 0.1457280 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12563 LenP2D= 40370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.29D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.296109298010 -898.300302740156 -0.004193442146 -898.573413711527 -0.273110971370 -898.399916199158 0.173497512369 -898.681360267557 -0.281444068400 -898.701823357710 -0.020463090153 -898.703544709180 -0.001721351470 -898.703736226311 -0.000191517131 -898.703755235847 -0.000019009536 -898.703759976041 -0.000004740194 -898.703891309671 -0.000131333630 -898.703897306416 -0.000005996745 -898.703896247759 0.000001058657 -898.703897503458 -0.000001255699 -898.703897540697 -0.000000037239 -898.703897541551 -0.000000000855 -898.703897541718 -0.000000000166 -898.703897541748 -0.000000000030 -898.703897542 18 8.954009767455e+02 -5.452138426229e+03 1.978565335618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18384216e-01 -5.12134745e-01 1.70499163e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008527596 0.019888260 -0.046732716 0.001667908 -0.000970001 -0.008266374 -0.029316236 0.013330652 0.004022553 0.010086169 0.014313877 0.006618749 -0.004393413 -0.007507220 0.008822364 -0.009468213 0.006737843 -0.017417309 -0.005022876 -0.002234933 -0.002648112 -0.000452487 0.001941412 0.000244215 0.009046856 -0.000139275 0.003335209 0.002328526 0.004952501 -0.012740558 0.005595608 0.000863494 -0.001139122 0.028921684 -0.003448379 -0.002499045 0.010901509 -0.018141795 -0.001103250 -0.006308181 -0.014916427 0.000081896 -0.002108716 -0.004967559 -0.009976968 -0.019072191 0.015957194 0.004000067 0.015270424 -0.005179340 -0.000905431 -0.003704885 -0.016845666 -0.000067409 -0.001857145 0.010777980 0.000616118 -0.012012342 0.009227333 0.001940286 0.011487532 -0.009616294 0.040953970 0.002669617 -0.005416229 -0.006618261 -0.002274293 0.003999554 0.014041801 0.002633319 0.004563505 -0.003373739 -0.001689197 -0.000113225 0.007974085 0.000206193 -0.000994363 -0.004673292 0.002496244 -0.006511898 -0.001963107 -0.000004295 0.002456684 0.016067529 0.002086401 -0.007416500 0.001269148 0.005374608 -0.004039413 -0.006775975 0.005488080 -0.006726060 -0.001251498 -0.000051879 -0.000622438 0.006684073 0.006705358 -0.000031518 -0.000730309 -0.006088741 -0.000697052 -0.001474991 -0.003502782 -0.002910133 0.014730548 0.006237588 0.002223834 -0.000013934 -0.001443094 -0.005421726 -0.000150225 -0.005929923 0.001432887 0.000699044 -0.005958164 0.005515565 0.001276809 0.000230991 0.005479573 0.000292485 -0.001689522 -0.003390532 0.001688890 0.001441555 0.004595829 -0.004838212 0.046732716 0.009692706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.718358593893 -898.719550312884 -0.001191718991 -898.719549442320 0.000000870565 -898.719552622525 -0.000003180206 -898.719556313838 -0.000003691313 -898.719474130088 0.000082183750 -898.719478194277 -0.000004064189 -898.719478016580 0.000000177697 -898.719478220666 -0.000000204086 -898.719478222552 -0.000000001886 -898.719478222865 -0.000000000313 -898.719478222983 -0.000000000117 -898.719478222971 0.000000000012 -898.719478223 13 8.942003935933e+02 -5.409460828693e+03 1.957871837756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727784 -14.035291 -14.022146 -13.983202 -10.002381 -9.927932 -9.923689 -9.922806 -9.911821 -9.906372 -9.905233 -9.897363 -9.897256 -9.897035 -9.896405 -9.893648 -9.892565 -9.890039 -9.884860 -9.884377 -9.882264 -0.940576 -0.886372 -0.836476 -0.824982 -0.764807 -0.733540 -0.728137 -0.693015 -0.664776 -0.653158 -0.643485 -0.620634 -0.600155 -0.571830 -0.546802 -0.536572 -0.528586 -0.518072 -0.494221 -0.486145 -0.480280 -0.463414 -0.435899 -0.427706 -0.421194 -0.412103 -0.406530 -0.404109 -0.389894 -0.380761 -0.379108 -0.369786 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|42 H 1S|2S 1.13252 0.85919 0.97359 0.85226 1.08269 1.26098 1.03456 0.40123 0.44713 0.21558 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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 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.259731 -0.085773 -0.405372 -0.617242 -0.167585 -0.051414 -0.535138 0.006644 -0.627531 -0.469573 0.376105 -0.219312 0.372366 -0.578857 -0.650247 0.230304 -0.456244 -0.455605 -0.374945 -0.215502 0.220929 0.253202 0.200488 0.233891 0.200546 0.272694 0.209627 0.168277 0.222172 0.237774 0.234158 0.204700 0.219800 0.245505 0.187633 0.225791 0.262876 0.300945 0.225544 0.212920 0.312888 0.332289 0.00000 -5.37671788e-01 -1.99802632e-01 1.77420426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3666 -0.5078 4.5096 4.7394 -99.3703 -112.3293 -132.1493 5.3118 17.8699 5.2078 15.2460 2.2870 -17.5330 5.3118 17.8699 5.2078 -154.1359 39.8000 2.3652 11.2130 41.7139 94.8539 -8.0483 4.6863 11.1588 22.3695 -5505.9196 -2485.4558 -335.0332 170.5615 343.0296 118.5674 16.6362 77.1191 2.7426 -1267.2997 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AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000161776 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10427.inp" -scrdir="/scratch/" chk=000161776-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161776 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000106 0.000021 0.019046 0.002962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.118780e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.6691040727 252 588 252 76 76 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 42 42 42 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 0 262.20139999999986 AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.317562 0.000000 9.297787 6.073793 0.000000 2.317058 6.160219 9.775320 0.000000 4.731197 2.499576 4.717597 5.443956 0.000000 5.725232 1.494345 4.664708 6.366402 1.575376 0.000000 3.566713 2.934227 6.041109 3.937789 1.544847 2.569966 0.000000 2.978768 2.504832 7.208392 3.680944 2.546510 2.978226 1.541793 0.000000 7.018091 2.514274 3.782412 7.848423 2.609826 1.563159 3.970007 4.429657 0.000000 4.392121 1.483977 7.099265 4.950565 2.924489 2.468242 2.516441 1.539892 3.848798 0.000000 5.735387 3.860549 3.616066 6.200184 1.530362 2.563325 2.563120 3.922317 3.029876 4.353188 0.000000 7.054600 4.256057 2.257425 7.569583 2.493302 2.808070 3.800757 5.005206 2.537751 5.093231 1.411339 0.000000 7.662536 3.832767 2.286713 8.335520 2.958613 2.515628 4.408782 5.286071 1.508174 4.982872 2.551973 1.436451 0.000000 2.461973 3.865221 8.527007 2.476006 3.929334 4.398749 2.560824 1.547085 5.909660 2.539018 5.123066 6.312066 6.712257 0.000000 6.600402 1.479865 6.599466 7.375072 3.857194 2.496896 4.349411 3.806657 2.914647 2.431463 5.053206 5.144142 4.362249 4.964429 0.000000 8.200111 5.665076 1.402291 8.587328 3.845256 4.200504 5.023952 6.339154 3.751174 6.482947 2.497234 1.425832 2.335541 7.566394 6.471283 0.000000 5.793108 5.094128 4.187557 5.995791 2.640515 3.885581 3.069804 4.581530 4.431818 5.322110 1.409650 2.397000 3.773889 5.495773 6.360447 2.821526 0.000000 9.014089 5.131308 1.416540 9.639651 4.312339 3.859314 5.740969 6.671963 2.676969 6.320309 3.639681 2.264439 1.392678 8.079321 5.448811 2.300788 4.620060 0.000000 8.256205 6.592407 2.590932 8.457685 4.438821 5.146329 5.327837 6.789052 4.984105 7.192309 2.915683 2.463940 3.671965 7.843146 7.559204 1.414789 2.497480 3.700216 0.000000 7.133318 6.314154 3.779860 7.227505 3.927667 4.977668 4.482798 6.001812 5.215475 6.659235 2.468949 2.766892 4.188198 6.892341 7.472878 2.406009 1.431555 4.628217 1.413634 0.000000 1.266351 5.049721 9.126489 1.387840 4.549451 5.416158 3.135755 2.553765 6.856883 3.902606 5.543031 6.874355 7.493149 1.534873 6.285831 8.022469 5.598010 8.847363 8.077930 6.949920 0.000000 4.535392 2.687250 5.070733 5.704390 1.112343 2.157805 2.159622 2.763010 2.813357 3.260798 2.155821 2.964260 3.286304 4.211791 4.045359 4.270577 3.154199 4.605571 4.879457 4.390959 4.651018 0.000000 6.186032 2.158942 4.672032 6.425606 2.188471 1.125476 2.808841 3.352075 2.181805 2.725343 2.802648 2.977288 2.784147 4.536309 2.837734 4.216161 3.973520 3.966733 5.103039 4.962471 5.659253 3.076783 0.000000 3.055417 3.923571 6.418849 3.478860 2.182379 3.529479 1.106115 2.177975 4.781876 3.477900 2.803253 4.188434 5.030964 2.815102 5.377368 5.255389 2.844180 6.307634 5.303065 4.244785 2.801452 2.493580 3.825908 0.000000 4.224339 3.376207 6.067175 3.980280 2.179523 2.857678 1.111050 2.184851 4.299605 2.816301 2.799001 3.942568 4.602646 2.778465 4.617409 5.044186 3.146869 5.848024 5.274489 4.436611 3.497202 3.081789 2.637397 1.785192 0.000000 2.626782 2.749710 7.467585 4.022505 2.806038 3.365923 2.166865 1.106972 4.596371 2.158653 4.220310 5.277513 5.509459 2.159141 4.052117 6.622365 4.895323 6.896795 7.091686 6.313567 2.701599 2.561845 4.023314 2.479607 3.089141 0.000000 4.539680 2.106269 8.074171 5.242439 3.924223 3.409753 3.479164 2.176138 4.618452 1.107196 5.401187 6.112431 5.887859 2.773706 2.575338 7.519142 6.370711 7.204445 8.263308 7.727206 4.132390 4.067447 3.723574 4.321807 3.829559 2.473228 0.000000 4.978743 2.162734 7.172381 5.027438 3.354236 2.762803 2.808574 2.184472 4.185455 1.125451 4.567396 5.257652 5.184072 2.753912 2.766873 6.565290 5.456749 6.447282 7.236197 6.721267 4.231177 3.977995 2.537992 3.824174 2.646355 3.089249 1.796932 0.000000 7.805738 2.805198 4.216379 8.549459 3.560948 2.203157 4.766901 5.050849 1.104548 4.161959 4.008801 3.396681 2.159487 6.461514 2.619166 4.453575 5.392810 2.930669 5.759786 6.110059 7.562999 3.833731 2.486793 5.680693 4.962621 5.293220 4.804560 4.354832 0.000000 6.914018 2.674212 4.305814 8.056441 2.905496 2.174308 4.289839 4.567596 1.109828 4.088695 3.485364 3.107390 2.173316 6.105208 3.092162 4.289690 4.852163 3.204510 5.485524 5.675934 6.945261 2.662405 3.086026 4.988009 4.856688 4.464429 4.701595 4.677250 1.781381 0.000000 2.845922 4.101024 9.331348 3.070357 4.717977 4.949171 3.509099 2.179822 6.405894 2.703936 6.035865 7.145023 7.382408 1.109074 4.970538 8.457193 6.525512 8.758327 8.831204 7.935062 2.138846 4.888880 5.132299 3.841798 3.764018 2.529217 2.474859 2.982248 6.843371 6.520478 0.000000 3.349883 4.212498 8.534949 2.554217 4.213389 4.569716 2.788558 2.195494 6.130895 2.845253 5.235756 6.388873 6.833225 1.108312 5.204545 7.568806 5.528445 8.146890 7.794900 6.850445 2.192069 4.745024 4.429824 3.139512 2.544724 3.087553 3.215013 2.599781 6.603715 6.510983 1.784459 0.000000 6.556635 2.111708 7.677508 7.413403 4.610878 3.433122 4.868246 3.988300 3.946012 2.583495 5.938770 6.155136 5.420597 4.942854 1.104580 7.512805 7.195632 6.520987 8.561448 8.385637 6.279072 4.678797 3.799572 5.846410 5.193106 4.121752 2.233442 3.013859 3.674310 3.950495 4.703706 5.269938 0.000000 7.313813 2.138221 6.278044 8.265204 4.204503 2.814012 5.003447 4.613290 2.610112 3.391109 5.250312 5.093072 4.077116 5.896722 1.101647 6.345795 6.631447 5.007914 7.550978 7.634435 7.126243 4.235973 3.308908 5.977718 5.359153 4.697872 3.545838 3.810564 2.130416 2.581482 5.935365 6.202756 1.777392 0.000000 7.192683 2.181998 6.609474 7.647330 4.270748 2.797590 4.674988 4.276603 3.242203 2.820918 5.298194 5.302154 4.513925 5.280564 1.120227 6.539608 6.564118 5.485409 7.625401 7.597676 6.700501 4.704481 2.682320 5.765856 4.678033 4.757994 3.066729 2.692276 2.721549 3.731511 5.324799 5.287654 1.798484 1.801014 0.000000 5.018234 5.332123 5.282194 5.087243 2.920613 4.338215 2.807778 4.278130 5.148894 5.280145 2.183574 3.407198 4.711763 4.947763 6.700308 3.915795 1.095338 5.662060 3.467427 2.178675 4.817457 3.370010 4.438041 2.242493 2.903753 4.586630 6.275873 5.427105 6.120176 5.503993 6.020375 4.992681 7.420631 7.100436 6.941857 0.000000 9.895056 5.648771 2.180882 10.573775 5.211150 4.534775 6.649452 7.451931 3.169918 6.933108 4.685956 3.337236 2.257566 8.882445 5.703483 3.322661 5.706547 1.088766 4.685745 5.691752 9.733998 5.445835 4.633157 7.282359 6.757644 7.653286 7.732104 7.052856 3.085003 3.594361 9.483482 8.955484 6.749167 5.104739 5.693913 6.742173 0.000000 10.261845 7.068071 1.017169 10.698653 5.722621 5.666627 7.021113 8.216290 4.731135 8.102486 4.561058 3.244326 3.261182 9.516780 7.529005 2.160418 4.974031 2.165092 2.981610 4.331217 10.092400 6.061053 5.626134 7.359709 7.007310 8.477560 9.076059 8.143017 5.066535 5.221368 10.334490 9.495536 8.612771 7.158587 7.494435 6.064763 2.551917 0.000000 9.252520 7.660141 2.976932 9.386827 5.534130 6.200753 6.396829 7.872475 5.939216 8.274916 4.010890 3.473310 4.543022 8.891168 8.578036 2.207523 3.486865 4.294564 1.095481 2.187355 9.079184 5.950241 6.112416 6.325828 6.298185 8.175384 9.349582 8.284517 6.648804 6.432834 9.894704 8.807802 9.599519 8.525950 8.604236 4.360899 5.157728 2.995831 0.000000 7.428534 7.248637 4.720592 7.354617 4.814122 5.965806 5.135217 6.658734 6.293727 7.458720 3.447944 3.863044 5.284013 7.378889 8.458957 3.402693 2.180146 5.674313 2.165077 1.096394 7.251765 5.245832 5.917080 4.714508 5.037734 6.969164 8.515448 7.492238 7.194048 6.731819 8.458731 7.299100 9.337331 8.672046 8.576198 2.479058 6.721167 5.141093 2.500708 0.000000 3.238271 6.291336 9.830966 1.018029 5.660390 6.447038 4.118101 3.937033 7.974203 5.012349 6.355457 7.678617 8.434445 2.647618 7.419022 8.662995 6.148762 9.706606 8.530181 7.331135 2.113291 6.096171 6.329662 3.827995 3.884933 4.511233 5.345193 4.859459 8.597057 8.310064 3.240480 2.283031 7.486567 8.369025 7.542546 5.286117 10.628572 10.736986 9.438465 7.453327 0.000000 2.544336 7.016702 10.354031 1.020198 6.119395 7.174823 4.673619 4.517466 8.608266 5.870311 6.766453 8.166421 9.020608 3.413309 8.279106 9.110012 6.405576 10.304061 8.860302 7.560139 2.078347 6.287621 7.288075 4.027486 4.786194 4.704865 6.148911 6.012609 9.370948 8.760558 3.946018 3.572729 8.316072 9.129434 8.601328 5.411706 11.270058 11.253371 9.741204 7.563885 1.759080 0.000000 C17H21N3O 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 0 262.20139999999986 AuxInfo=1/0/N:15,20,17,19,7,14,9,18,10,8,13,11,5,16,6,21,12,4,3,2,1/CRV:2.3,3.3,4.3,8.3,11.3,12.3,14.3,16.3,17.3,21.1/rA:42O1NNNCCCCCCC3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s7;s6;s2s8;s5;s11;s9s12;s8;s2;s3s12;s11;s3s13;s16;s17s19;s1s4s14;s5;s6;s7;s7;s8;s10;s10;s9;s9;s14;s14;s15;s15;s15;s17;s18;s3;s19;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5000779 0.1942318 0.1457280 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= 14196 NPrTT= 72135 LenC2= 12563 LenP2D= 40370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.29D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -898.330996140516 -898.277118362942 0.053877777573 -898.572753318000 -0.295634955058 -898.447168917693 0.125584400307 -898.679560138826 -0.232391221132 -898.717616357289 -0.038056218464 -898.719252614302 -0.001636257012 -898.719569412357 -0.000316798056 -898.719605749239 -0.000036336882 -898.719612735829 -0.000006986590 -898.719485002666 0.000127733163 -898.719490165535 -0.000005162869 -898.719488010646 0.000002154889 -898.719490550673 -0.000002540027 -898.719490650652 -0.000000099979 -898.719490652801 -0.000000002150 -898.719490652905 -0.000000000103 -898.719490652954 -0.000000000049 -898.719490652958 -0.000000000005 -898.719490653 19 8.942003305695e+02 -5.409460740144e+03 1.957871814849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.96D+02 1.28D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.43D+02 2.98D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.01D-01 6.68D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.77D-04 1.42D-03. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.66D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.91D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.64D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.068 -7.432 230.244 -0.108 7.505 127.855 412.045 -34.405 416.379 8.990 25.349 253.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6109.300S Tue Sep 5 09:58:51 2017 -18.72778 -14.03529 -14.02215 -13.98321 -10.00238 -9.92793 -9.92369 -9.92281 -9.91182 -9.90637 -9.90523 -9.89736 -9.89725 -9.89703 -9.89641 -9.89365 -9.89256 -9.89004 -9.88486 -9.88438 -9.88226 -0.94058 -0.88637 -0.83648 -0.82498 -0.76481 -0.73354 -0.72814 -0.69301 -0.66478 -0.65316 -0.64348 -0.62063 -0.60015 -0.57183 -0.54680 -0.53657 -0.52859 -0.51807 -0.49422 -0.48614 -0.48028 -0.46341 -0.43590 -0.42771 -0.42120 -0.41210 -0.40653 -0.40411 -0.38989 -0.38076 -0.37911 -0.36979 -0.36165 -0.35883 -0.35360 -0.34432 -0.34172 -0.33549 -0.32816 -0.32508 -0.31674 -0.30866 -0.30692 -0.29463 -0.28858 -0.28016 -0.27374 -0.26256 -0.25583 -0.22780 -0.22630 -0.19802 -0.19161 -0.16783 -0.15834 -0.03393 -0.01947 -0.00210 0.03273 0.05040 0.05560 0.08040 0.08701 0.09714 0.10104 0.10805 0.11057 0.11253 0.12045 0.12294 0.12941 0.13552 0.13657 0.14353 0.14505 0.15379 0.15668 0.15845 0.16357 0.16771 0.17277 0.17957 0.18331 0.18559 0.19918 0.20222 0.20381 0.21465 0.22131 0.22340 0.22690 0.23141 0.23654 0.24105 0.24308 0.25565 0.26119 0.26820 0.27398 0.28169 0.28882 0.29218 0.30019 0.30137 0.31232 0.32146 0.33184 0.33541 0.34423 0.34643 0.35582 0.35737 0.36284 0.37197 0.37360 0.37506 0.37716 0.38140 0.39456 0.39603 0.40028 0.40541 0.41297 0.41797 0.42166 0.42682 0.43550 0.44101 0.44287 0.45205 0.46417 0.47102 0.47997 0.49154 0.49613 0.50255 0.50596 0.51752 0.51895 0.53729 0.54547 0.55129 0.56297 0.57249 0.58533 0.58925 0.59024 0.60876 0.61289 0.61795 0.63700 0.64612 0.66968 0.68341 0.70464 0.71047 0.75295 0.76265 0.78402 0.79874 0.81218 0.82026 0.82573 0.83878 0.85303 0.86527 0.86893 0.88117 0.90197 0.91037 0.91515 0.92856 0.95771 0.95968 0.96505 0.98021 0.98615 0.99722 1.01208 1.02981 1.04699 1.07620 1.08031 1.09118 1.10557 1.11033 1.11769 1.12841 1.14053 1.16581 1.17190 1.18688 1.19577 1.20116 1.21069 1.23606 1.24408 1.28180 1.29618 1.31506 1.34699 1.39097 1.39333 1.46241 1.47928 1.49022 1.54125 1.60816 1.63671 1.71310 22.34639 22.45405 22.52580 22.54605 22.58120 22.59199 22.60638 22.63008 22.65112 22.65628 22.68252 22.70187 22.71802 22.72185 22.75810 22.78989 22.83652 31.44307 31.50156 31.58372 41.56779 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 42 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.259726 -0.085777 -0.405365 -0.617224 -0.167653 -0.051500 -0.535147 0.006667 -0.627461 -0.469552 0.376266 -0.219371 0.372378 -0.578883 -0.650229 0.230313 -0.456302 -0.455611 -0.374955 -0.215528 0.220909 0.253220 0.200512 0.233893 0.200548 0.272690 0.209622 0.168285 0.222158 0.237763 0.234165 0.204709 0.219795 0.245499 0.187633 0.225794 0.262872 0.300945 0.225547 0.212927 0.312887 0.332288 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.259726 -0.085777 -0.104421 0.027952 0.085567 0.149011 -0.100707 0.279356 -0.167540 -0.091645 0.376266 -0.219371 0.372378 -0.140009 0.002698 0.230313 -0.230508 -0.192740 -0.149408 -0.002601 0.220909 0.00000 -5.47409150e-01 1.70486139e-01 -1.77429283e+00 2.43067798e+02 -7.43245295e+00 2.30243976e+02 -1.08146589e-01 7.50545859e+00 1.27855192e+02 -0.9410 0.0001 0.0003 0.0004 7.8824 15.5733 24.6372 32.6153 47.9955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2410 32.5396 47.9678 77.1440 85.7829 133.3193 152.0995 187.9808 198.4206 212.5921 221.9366 262.5251 285.3933 299.6017 312.7956 328.3143 372.5419 390.6533 414.5153 446.7329 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