Gaussian 09 GINC-KIMIK2029 CBGUSER 000266217 EM64L-G09RevD.01 4-Mar-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 254.18269999999984 0 1 AuxInfo=1/0/N:13,12,10,11,19,18,8,9,17,16,7,15,14,20,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:41O1NN2N2NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s9;s10s11;s2;s4;s14;s14;s15;s16;s17s18;s1s5s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15473.inp" -scrdir="/scratch/" chk=000266217.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 000266217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 13 4 14 6 20 39 40 41 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 32 33 34 15 16 17 20 18 35 19 36 19 37 38 1.2185 1.3306 1.5046 1.489 1.2786 1.4367 1.4294 1.419 1.0306 1.0338 1.0311 1.542 1.5403 1.1271 1.5341 1.1052 1.1088 1.5356 1.1063 1.106 1.535 1.1065 1.1079 1.5352 1.1075 1.1062 1.1061 1.1069 1.1022 1.1033 1.109 1.4096 1.4122 1.404 1.4921 1.3915 1.0906 1.3935 1.0917 1.4023 1.0904 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 3 6 6 20 5 5 40 2 2 2 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 2 2 2 32 32 33 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 5 2 2 2 3 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 13 13 4 14 20 39 39 40 41 41 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 15 16 16 17 20 20 18 35 35 19 36 36 19 37 37 18 38 38 5 15 15 124.4288 112.4617 118.9659 119.135 116.7233 119.1181 110.3618 118.8706 110.1998 107.2708 105.0639 111.0889 110.0918 106.7871 111.3802 108.7411 108.6016 110.0341 110.736 109.8112 110.0478 109.9362 106.2079 109.5863 110.146 111.0122 110.2643 109.4041 106.3847 111.5839 109.6445 109.7251 109.9928 109.8783 105.8553 111.2521 109.9628 109.6773 109.8514 110.0024 105.9583 111.3678 109.8641 109.7653 109.8848 109.792 106.0264 111.3914 108.9042 111.8558 109.3768 107.6663 107.5483 125.2201 114.9631 119.6044 119.6844 122.5725 117.6878 119.9345 119.2689 120.7947 120.4061 119.4207 120.1728 120.4722 119.7981 119.7296 119.8947 120.1129 119.9912 119.7148 125.5476 114.4785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 3 3 3 13 13 13 3 3 3 7 7 7 2 3 3 20 20 39 39 6 6 39 39 2 2 2 9 9 9 21 21 21 2 2 2 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 16 16 4 4 15 15 14 14 20 20 14 14 17 17 14 14 35 35 15 15 36 36 16 16 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 7 7 7 7 7 7 13 13 13 13 13 13 4 14 14 6 6 6 6 20 20 20 20 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 4 4 8 9 21 8 9 21 32 33 34 32 33 34 14 15 16 40 41 40 41 1 15 1 15 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 10 30 31 17 20 17 20 18 35 18 35 19 36 19 36 1 5 1 5 19 37 19 37 18 38 18 38 17 38 17 38 10.5783 167.3188 81.7783 -154.3658 -36.6477 -73.5691 50.2869 168.0049 -114.9056 124.378 5.6441 43.2373 -77.4791 163.787 174.9986 44.1249 -141.2193 -12.4497 101.4035 130.3232 -115.8236 -16.021 169.5047 -155.6548 29.8709 -179.5149 58.6008 -58.3751 57.3665 -64.5179 178.5062 -62.2747 175.841 58.8651 178.2545 56.7804 -60.7865 -58.0588 -179.5329 62.9002 61.6651 -59.809 -177.3759 -55.3412 -177.4562 66.6844 66.9511 -55.1639 -171.0232 -176.4061 61.4789 -54.3804 56.8389 -65.0937 178.7675 178.2419 56.3093 -59.8296 -65.0881 172.9793 56.8404 54.9713 176.9561 -66.8285 176.8855 -61.1297 55.0857 -66.9661 55.0188 171.2342 -55.7417 -177.7145 66.0426 66.2556 -55.7173 -171.9601 -177.4813 60.5459 -55.697 174.0104 -3.2224 -0.4164 -177.6493 -174.996 4.5072 -0.0167 179.4865 0.7316 -179.0397 178.0982 -1.6731 101.4124 -84.4872 -75.8728 98.2276 0.1424 -179.9712 -179.3531 0.5333 -0.6083 179.7863 179.1613 -0.4442 0.1688 179.7747 -179.7177 -0.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 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= 13203 NPrTT= 66913 LenC2= 11600 LenP2D= 36738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.09D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00341 0.00403 0.00470 0.00486 0.00579 0.00708 0.00846 0.01334 0.01481 0.01543 0.01756 0.01846 0.01860 0.01954 0.02035 0.02069 0.02096 0.02113 0.02124 0.02149 0.03393 0.03659 0.03779 0.03945 0.04092 0.04189 0.04733 0.04770 0.04815 0.04995 0.05365 0.05515 0.05555 0.05761 0.06002 0.06521 0.07115 0.07467 0.07802 0.07913 0.08053 0.08104 0.08116 0.08206 0.08532 0.11835 0.12006 0.12221 0.14724 0.15060 0.15804 0.15891 0.15944 0.15975 0.15997 0.16050 0.16078 0.16234 0.16569 0.16831 0.17701 0.21143 0.21928 0.22148 0.22988 0.23943 0.24430 0.24602 0.24926 0.25206 0.26261 0.26563 0.27288 0.27305 0.27907 0.28748 0.28867 0.29271 0.30995 0.31672 0.32727 0.32824 0.32863 0.32895 0.32935 0.32970 0.32998 0.33000 0.33014 0.33041 0.33114 0.33295 0.33422 0.33525 0.33679 0.34638 0.34739 0.34777 0.35024 0.38690 0.39906 0.41103 0.41292 0.42156 0.42470 0.42695 0.43626 0.43851 0.45397 0.45711 0.46657 0.47573 0.63049 0.70045 0.86684 1.44688 RFO step: Lambda=-7.53203786D-08. 1 2 0.00074240 0.00000046 0.00000047 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.42257 2.57939 2.81466 2.77498 2.47938 2.70895 2.70055 2.60679 1.97858 1.95567 1.95038 2.93652 2.92011 2.09224 2.92359 2.09687 2.08832 2.92901 2.09222 2.09527 2.92350 2.09116 2.09608 2.92476 2.09611 2.09154 2.09146 2.09733 2.09107 2.08669 2.08031 2.73315 2.70191 2.69290 2.86607 2.65111 2.06875 2.65604 2.06877 2.67415 2.07001 2.06937 2.12556 2.01240 2.12727 2.01392 2.08250 2.09108 2.04690 2.07682 1.87880 1.91637 1.90819 1.93570 1.95886 1.83661 1.94514 1.87863 1.90372 1.92770 1.90834 1.90932 1.91113 1.92729 1.87933 1.91764 1.91992 1.92646 1.92597 1.89765 1.87572 1.94453 1.91554 1.90313 1.92744 1.90819 1.86304 1.94673 1.90684 1.91132 1.90733 1.92575 1.86394 1.93985 1.92401 1.90752 1.92031 1.90593 1.86456 1.93546 1.94095 1.89795 1.89643 1.88794 1.90416 2.29909 1.91500 2.06465 2.05390 2.27145 1.95697 2.13917 2.03404 2.10996 2.14624 2.02879 2.10800 2.08085 2.09456 2.10760 2.08068 2.09547 2.10694 2.10764 2.11735 2.05737 0.08434 3.02694 1.47216 -2.62268 -0.55441 -1.45738 0.73097 2.79924 -2.04549 2.12540 0.02830 0.89690 -1.21540 2.97069 -3.13041 0.50864 -2.73840 -0.29965 1.77607 2.44947 -1.75800 -0.13590 3.04880 -2.87833 0.30637 -3.09350 1.08553 -0.96863 0.99367 -1.11049 3.11853 -1.09307 3.08596 1.03180 3.10202 0.97839 -1.08856 -0.99800 -3.12163 1.09460 1.07379 -1.04984 -3.11679 -0.96654 -3.10692 1.14120 1.13596 -1.00443 -3.03950 -3.08076 1.06204 -0.97302 0.98513 -1.12540 3.12191 3.10514 0.99461 -1.04127 -1.12493 3.04773 1.01186 0.95985 3.09388 -1.14498 3.09339 -1.05577 0.98855 -1.14491 0.98911 3.03344 -0.97126 -3.10744 1.13450 1.13898 -0.99719 -3.03844 -3.09974 1.04727 -0.99397 3.02327 -0.06966 -0.00556 -3.09849 -3.08126 0.05432 -0.02900 3.10658 0.03395 -3.08933 3.13539 0.01210 2.70152 -0.48343 -0.39355 2.70468 0.03584 -3.12565 -3.09948 0.02221 -0.02787 3.12865 3.09461 -0.03206 -0.00733 3.11924 -3.12887 -0.00230 -0.00006 0.00001 -0.00002 0.00003 0.00003 0.00005 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00006 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 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-0.00002 -0.00005 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00004 0.00001 0.00002 0.00003 0.00003 0.00003 0.00005 0.00004 0.00007 0.00003 0.00003 0.00005 0.00002 0.00006 0.00009 0.00005 -0.00047 -0.00088 -0.00032 -0.00073 0.00029 0.00014 0.00018 0.00003 0.00020 0.00022 0.00054 0.00056 0.00045 0.00044 0.00006 0.00005 0.00011 0.00007 0.00026 0.00022 0.00008 0.00000 0.00006 -0.00002 -0.00024 -0.00016 -0.00020 -0.00012 2.42243 2.57942 2.81463 2.77508 2.47940 2.70908 2.70056 2.60685 1.97882 1.95564 1.95036 2.93646 2.92010 2.09227 2.92363 2.09684 2.08832 2.92903 2.09220 2.09526 2.92350 2.09116 2.09607 2.92477 2.09610 2.09153 2.09146 2.09731 2.09111 2.08665 2.08029 2.73315 2.70191 2.69288 2.86609 2.65110 2.06875 2.65603 2.06877 2.67412 2.07000 2.06936 2.12537 2.01233 2.12743 2.01390 2.08259 2.09115 2.04673 2.07667 1.87882 1.91611 1.90804 1.93565 1.95888 1.83658 1.94515 1.87864 1.90374 1.92763 1.90839 1.90935 1.91112 1.92726 1.87937 1.91763 1.91991 1.92642 1.92598 1.89765 1.87577 1.94454 1.91555 1.90312 1.92742 1.90819 1.86306 1.94670 1.90684 1.91131 1.90733 1.92575 1.86396 1.93986 1.92398 1.90752 1.92033 1.90591 1.86460 1.93561 1.94084 1.89793 1.89642 1.88793 1.90416 2.29916 1.91496 2.06462 2.05390 2.27149 1.95694 2.13920 2.03399 2.10998 2.14626 2.02871 2.10807 2.08084 2.09460 2.10757 2.08068 2.09550 2.10691 2.10785 2.11734 2.05718 0.08450 3.02657 1.47194 -2.62291 -0.55461 -1.45701 0.73133 2.79963 -2.04381 2.12706 0.03004 0.89801 -1.21431 2.97186 -3.13028 0.50903 -2.73815 -0.30096 1.77444 2.44745 -1.76033 -0.13595 3.04877 -2.87766 0.30705 -3.09340 1.08566 -0.96859 0.99376 -1.11037 3.11857 -1.09302 3.08603 1.03179 3.10196 0.97833 -1.08865 -0.99809 -3.12172 1.09448 1.07374 -1.04989 -3.11687 -0.96659 -3.10695 1.14114 1.13591 -1.00445 -3.03954 -3.08079 1.06204 -0.97305 0.98511 -1.12541 3.12188 3.10511 0.99459 -1.04131 -1.12489 3.04778 1.01188 0.95987 3.09390 -1.14494 3.09340 -1.05575 0.98859 -1.14489 0.98914 3.03348 -0.97123 -3.10737 1.13453 1.13900 -0.99714 -3.03842 -3.09968 1.04736 -0.99392 3.02280 -0.07054 -0.00588 -3.09922 -3.08097 0.05446 -0.02882 3.10661 0.03415 -3.08911 3.13593 0.01267 2.70197 -0.48299 -0.39350 2.70473 0.03595 -3.12558 -3.09922 0.02243 -0.02778 3.12866 3.09467 -0.03208 -0.00757 3.11908 -3.12907 -0.00242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000013 0.003706 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 3 7 13 4 14 6 20 39 40 41 8 9 21 10 22 23 11 24 25 12 26 27 12 28 29 30 31 32 33 34 15 16 17 20 18 35 19 36 19 37 38 1.282 1.365 1.4895 1.4685 1.312 1.4335 1.4291 1.3795 1.047 1.0349 1.0321 1.5539 1.5453 1.1072 1.5471 1.1096 1.1051 1.55 1.1072 1.1088 1.547 1.1066 1.1092 1.5477 1.1092 1.1068 1.1068 1.1099 1.1065 1.1042 1.1009 1.4463 1.4298 1.425 1.5167 1.4029 1.0947 1.4055 1.0947 1.4151 1.0954 1.0951 -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 = 0.0001|-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 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 3 3 7 2 3 6 6 20 5 5 40 2 2 2 8 8 9 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 10 10 10 11 11 30 2 2 2 32 32 33 4 4 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 5 2 2 2 3 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 13 13 4 14 20 39 39 40 41 41 8 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 15 16 16 17 20 20 18 35 35 19 36 36 19 37 37 18 38 38 5 15 15 121.7853 115.3019 121.8837 115.3892 119.3186 119.81 117.279 118.9928 107.6476 109.7996 109.3312 110.9072 112.2344 105.2301 111.4481 107.6374 109.0751 110.4493 109.34 109.3959 109.4999 110.4257 107.6777 109.8727 110.0034 110.3781 110.3499 108.7272 107.4707 111.4133 109.7525 109.0414 110.4344 109.3313 106.7445 111.5395 109.2538 109.5103 109.2818 110.3371 106.7959 111.1452 110.2379 109.2927 110.0258 109.2018 106.8316 110.8937 111.208 108.7447 108.6572 108.1712 109.1006 131.7284 109.7214 118.296 117.6797 130.1445 112.1262 122.5652 116.5421 120.8918 122.9707 116.2413 120.7796 119.2242 120.0093 120.7565 119.2142 120.0616 120.7187 120.7588 121.3151 117.8788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 13 3 3 3 13 13 13 3 3 3 7 7 7 2 3 3 20 20 39 39 6 6 39 39 2 2 2 9 9 9 21 21 21 2 2 2 8 8 8 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 4 4 16 16 4 4 15 15 14 14 20 20 14 14 17 17 14 14 35 35 15 15 36 36 16 16 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 7 7 7 7 7 7 13 13 13 13 13 13 4 14 14 6 6 6 6 20 20 20 20 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 4 4 8 9 21 8 9 21 32 33 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.18269999999984 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5.422286 5.392449 7.823986 8.484497 2.976496 2.556270 2.561111 1.547049 1.547716 0.000000 6.067048 1.468454 2.394317 3.580859 3.895195 4.187258 2.585607 3.347015 3.011031 4.738480 4.507958 4.999243 0.000000 3.784004 3.594599 2.370302 1.433515 3.145754 4.544625 4.143232 4.609878 5.542826 5.616623 6.393400 6.712293 4.761662 0.000000 2.442291 4.431305 3.090332 2.628082 2.481885 3.805266 5.250392 5.579611 6.671821 6.724190 7.644927 7.885446 5.310777 1.446320 0.000000 4.878319 4.571448 3.535295 2.341481 4.543158 5.952196 4.763785 5.236365 6.068615 5.917395 6.651866 6.999928 5.886782 1.429787 2.469137 0.000000 2.769173 5.815367 4.478110 3.846666 3.664399 4.850336 6.534562 6.812172 7.961007 7.828439 8.835371 9.052048 6.730969 2.457103 1.425023 2.786052 0.000000 5.049937 5.922854 4.797737 3.677739 5.272001 6.652159 6.161221 6.552406 7.467771 7.174146 8.005296 8.311830 7.184034 2.484308 2.872177 1.402908 2.433001 0.000000 4.160452 6.454027 5.183282 4.273210 4.913571 6.182232 6.937360 7.250411 8.322507 8.049480 9.014683 9.263255 7.552420 2.863886 2.487200 2.430877 1.405518 1.415098 0.000000 1.281967 4.522506 3.272748 3.380362 1.379453 2.430047 5.609639 5.844905 6.983234 7.182136 8.127957 8.307256 5.008064 2.687113 1.516661 3.932843 2.441113 4.373384 3.781758 0.000000 6.753727 2.076221 2.574134 2.291857 5.194992 6.211216 1.107164 2.164050 2.175284 2.777178 2.772974 3.336520 3.426111 3.624783 4.915318 3.960993 6.073646 5.349942 6.276390 5.565358 0.000000 7.036926 2.773091 3.703171 4.068023 5.538709 5.951495 2.188158 1.109613 2.830078 2.184221 3.395295 2.839190 3.108435 5.335893 6.128693 6.136388 7.424209 7.442087 8.015390 6.131940 3.083661 0.000000 5.983677 2.719188 3.024821 2.859187 4.854855 5.589270 2.185527 1.105093 3.511796 2.192731 3.980440 3.516009 3.692044 3.931697 4.789662 4.596077 5.956620 5.826373 6.420686 5.080636 2.482360 1.788068 0.000000 8.353671 2.751275 3.858284 4.277808 6.333994 7.056884 2.187252 3.520521 1.107154 3.999129 2.195838 3.521789 3.170770 5.629192 6.769311 6.104344 8.030723 7.478813 8.353682 7.124405 2.513676 3.837052 4.349873 0.000000 8.394912 2.806557 4.161793 4.775057 6.401396 6.854569 2.193263 2.835798 1.108772 3.394758 2.176073 2.827176 2.755755 6.202722 7.188340 6.896811 8.542806 8.299089 9.044099 7.281090 3.099731 2.653491 3.840633 1.786686 0.000000 8.440155 4.682393 5.372076 5.135697 7.369892 8.000418 3.508121 2.185230 3.996252 1.106594 3.515374 2.193927 5.443122 6.226028 7.215091 6.541199 8.265654 7.714100 8.511772 7.597044 3.788669 2.502110 2.535260 5.044361 4.216237 0.000000 8.148485 4.167977 4.712011 4.195932 7.023140 7.919889 2.821236 2.177969 3.412572 1.109200 2.836250 2.181690 5.280978 5.265845 6.481093 5.310149 7.458675 6.502589 7.496649 7.162217 2.594404 3.093692 2.492991 4.239920 4.081859 1.778239 0.000000 9.325695 4.165972 5.054074 4.857983 7.698377 8.598581 2.802817 3.393638 2.183254 2.832792 1.109215 2.181645 5.061132 6.116406 7.466457 6.146639 8.548368 7.442740 8.562926 8.144961 2.583590 4.074724 4.208255 2.506606 3.090219 3.844833 2.665489 0.000000 10.251838 4.691504 5.869905 6.024339 8.412679 9.086672 3.494180 3.988994 2.184777 3.514754 1.106793 2.193422 5.103234 7.397971 8.643088 7.653140 9.850180 9.003880 10.030495 9.083810 3.784919 4.222677 5.029777 2.526490 2.491485 4.360456 3.845728 1.779003 0.000000 10.261037 5.420663 6.403243 6.237489 8.831496 9.535617 3.975907 3.516302 3.519273 2.191538 2.189407 1.106755 6.097736 7.491503 8.714876 7.616759 9.805596 8.868330 9.899565 9.234612 4.149772 3.850109 4.358045 4.360919 3.834030 2.541228 2.501211 2.500738 2.534117 0.000000 9.598726 4.603741 5.767003 5.948881 8.004723 8.488897 3.400238 2.840544 2.838894 2.181679 2.181084 1.109858 4.913607 7.307146 8.370052 7.761885 9.607306 9.096874 9.951107 8.606618 4.035692 2.673184 3.852471 3.847426 2.653360 2.503671 3.094419 3.093825 2.503439 1.779901 0.000000 6.432154 2.130682 3.121344 4.197408 4.422193 4.501111 2.838654 3.105883 3.185171 4.466526 4.524071 4.714709 1.106547 5.399706 5.900174 6.536575 7.321843 7.836195 8.182028 5.492508 3.853959 2.518450 3.519094 3.641238 2.641444 4.999749 5.200711 5.248394 5.092988 5.817690 4.421058 0.000000 6.989927 2.132803 3.151072 4.278404 4.738688 5.012166 2.966532 3.977997 2.846707 5.182123 4.377238 5.129564 1.104226 5.487669 6.125144 6.503789 7.521337 7.819035 8.271195 5.894320 3.764331 3.755107 4.518464 2.710997 2.498194 5.981289 5.719114 4.962594 4.763310 6.193178 5.014685 1.795977 0.000000 5.348658 2.099332 2.413409 3.719482 3.104942 3.222946 3.477250 4.165480 4.070048 5.642944 5.572932 6.043434 1.100851 4.644546 4.908704 5.908584 6.306742 7.097471 7.270911 4.361318 4.171322 3.930833 4.275086 4.123933 3.851579 6.288167 6.128842 6.056783 6.186146 7.141951 5.963791 1.787762 1.796312 0.000000 5.847416 4.449155 3.684395 2.431845 5.245851 6.638192 4.332891 4.876128 5.506685 5.336911 5.904210 6.311287 5.863333 2.154440 3.443491 1.094738 3.880002 2.177988 3.432142 4.825633 3.374169 5.875846 4.394800 5.530079 6.436286 6.037602 4.613849 5.281956 6.881005 6.840461 7.165282 6.500208 6.374440 6.077507 0.000000 2.325108 6.549276 5.205075 4.749029 3.831702 4.781432 7.382589 7.592744 8.817537 8.679608 9.758918 9.930358 7.310622 3.431857 2.146790 3.879766 1.094745 3.433276 2.179163 2.516174 7.017090 8.104544 6.701694 8.901938 9.318133 9.053719 8.379490 9.534667 10.771188 10.715831 10.418244 7.855947 8.135211 6.758635 4.973016 0.000000 6.110462 6.722663 5.693510 4.507935 6.353703 7.741725 6.791357 7.185884 8.013472 7.617697 8.388443 8.709437 8.046789 3.469560 3.967511 2.169155 3.432597 1.095402 2.188109 5.467778 5.876319 8.147146 6.509686 7.996360 8.920830 8.156399 6.824683 7.707019 9.359395 9.153818 9.576927 8.703609 8.621848 8.039623 2.512925 4.351074 0.000000 4.760280 7.547807 6.269680 5.366558 5.816474 7.009433 8.020504 8.299611 9.401540 9.048999 10.056497 10.285612 8.629941 3.958847 3.470459 3.429637 2.171781 2.187424 1.095062 4.610119 7.336290 9.068515 7.443209 9.421002 10.135227 9.470559 8.455126 9.566020 11.072329 10.883258 10.993189 9.255962 9.347324 8.312774 4.349176 2.514482 2.534660 0.000000 3.234996 2.718662 1.679917 2.550744 1.047017 2.123682 4.061894 4.615470 5.231488 6.079828 6.554554 6.926573 2.993495 2.795073 2.652310 4.195015 4.010908 5.153076 5.079482 2.097439 4.250567 4.788370 4.191032 5.289477 5.427212 6.670131 6.233791 6.712289 7.402692 7.943688 7.132716 3.646293 3.813667 2.335928 4.715774 4.425308 6.188330 6.078506 0.000000 2.308061 5.183259 4.378578 5.048196 2.002490 1.034899 6.442349 6.483952 7.623019 7.968376 8.916149 8.966910 4.989648 4.876867 3.948298 6.244316 4.814938 6.812471 6.195800 2.459178 6.799670 6.338146 5.861892 7.858902 7.558958 8.241747 8.272786 9.223175 9.764951 9.989019 8.962353 5.161364 5.892355 4.101380 7.008566 4.574722 7.906590 6.938539 2.862161 0.000000 3.212762 5.083556 4.329721 5.217705 2.026495 1.032099 6.518515 6.927133 7.499083 8.459646 8.931644 9.253678 4.680485 5.133291 4.332582 6.498656 5.256920 7.125051 6.585981 2.987121 6.876086 6.795902 6.500982 7.509723 7.421963 8.915293 8.760969 9.232402 9.674939 10.319562 9.253044 5.102407 5.345090 3.621109 7.209852 5.098098 8.204013 7.353343 2.691909 1.686238 0.000000 0.5232986 0.1866159 0.1509793 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13203 NPrTT= 66913 LenC2= 11549 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.09D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -893.408427040090 -893.031115977217 0.377311062873 -893.553988113501 -0.522872136284 -893.675183519820 -0.121195406319 -893.765057249649 -0.089873729828 -893.807521948814 -0.042464699165 -893.812804890476 -0.005282941663 -893.814639617175 -0.001834726699 -893.814805466297 -0.000165849122 -893.814813371172 -0.000007904875 -893.815127202299 -0.000313831127 -893.815127898954 -0.000000696656 -893.815127816671 0.000000082284 -893.815128188489 -0.000000371819 -893.815128223559 -0.000000035070 -893.815128227990 -0.000000004430 -893.815128228492 -0.000000000502 -893.815128228597 -0.000000000106 -893.815128228614 -0.000000000016 -893.815128229 19 8.900483033481e+02 -5.217154167318e+03 1.865917630530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10200543e+00 6.39054203e-01 -5.81885085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010848281 -0.065817160 0.027937478 0.020900391 -0.013854486 -0.007542148 -0.026247043 -0.007902962 -0.030139139 -0.000000117 0.017000540 0.035584730 0.005614921 0.012468496 0.006822401 -0.006064339 -0.012679469 -0.006537441 -0.008927824 0.008188246 -0.001458313 -0.008620034 -0.003755827 0.005129761 -0.001797597 0.004633775 -0.002091399 0.002080172 -0.005524080 0.006223678 0.006246847 0.004775698 -0.001370346 0.006539159 -0.000042493 0.004745507 0.000308466 0.008624482 -0.004296071 0.016490054 0.002597233 0.000250131 0.001184748 -0.000909938 -0.004954442 0.006174168 0.000815864 0.001514649 -0.003930335 -0.006822492 -0.003701601 -0.006075203 0.008748025 0.006028472 -0.010633357 0.002169415 0.004270913 -0.008834977 0.052434205 -0.043684153 0.001529854 -0.008474546 -0.008540584 0.002497694 0.000318985 -0.002466761 0.000518986 0.001706745 -0.000724956 -0.001338688 0.000535155 0.000227332 0.000504330 -0.002306754 0.000490492 -0.000007105 -0.000710915 0.000188440 -0.000592512 0.001581856 -0.000619513 -0.001603676 -0.000177926 0.001032502 0.000729118 0.000338180 -0.000607740 0.000643285 0.000242179 0.000762578 -0.000378900 -0.000984118 -0.002038818 0.002248923 -0.000990566 0.001343144 0.002845606 -0.001835127 -0.001361395 0.000174743 0.003489983 0.008543672 0.003219419 0.000333662 0.000286328 -0.001166654 -0.002033781 -0.001051148 -0.001169730 0.002868413 0.002078499 -0.004591148 -0.000118079 0.001320506 -0.003171889 -0.003009648 0.008368485 0.004419117 0.003387179 0.006294338 -0.000567155 0.000692053 -0.006258067 0.065817160 0.011470192 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.836223888947 -893.836249774811 -0.000025885864 -893.836249464330 0.000000310481 -893.836249899573 -0.000000435243 -893.836250046408 -0.000000146835 -893.836250074713 -0.000000028305 -893.836250076606 -0.000000001893 -893.836250076820 -0.000000000213 -893.836250076895 -0.000000000075 -893.836250077 9 8.894584160991e+02 -5.182207900693e+03 1.848690063215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.714241 -14.086613 -14.070400 -14.027747 -14.022618 -14.009981 -9.984331 -9.948505 -9.945814 -9.942266 -9.920858 -9.909231 -9.906724 -9.903919 -9.903653 -9.902891 -9.901774 -9.899699 -9.899655 -9.899309 -0.991410 -0.936629 -0.869475 -0.861154 -0.779292 -0.762487 -0.726065 -0.710540 -0.688050 -0.680717 -0.677625 -0.650061 -0.598420 -0.573461 -0.559407 -0.546423 -0.528868 -0.511117 -0.508995 -0.496033 -0.466352 -0.457307 -0.439842 -0.432854 -0.430328 -0.417961 -0.413727 -0.400638 -0.399764 -0.390840 -0.379407 -0.371929 -0.369871 -0.366968 -0.350969 -0.348610 -0.345003 -0.341302 -0.327116 -0.320103 -0.312507 -0.311126 -0.308897 -0.298338 -0.289081 -0.281147 -0.276924 -0.248909 -0.241711 -0.222129 -0.208883 -0.191932 -0.186042 -0.175881 -0.088871 -0.050915 -0.019647 0.021050 0.061630 0.066475 0.075128 0.081492 0.090370 0.095151 0.101213 0.107394 0.109064 0.112519 0.117744 0.121265 0.124910 0.130888 0.140087 0.143714 0.145880 0.153899 0.159104 0.162485 0.167793 0.173204 0.175771 0.179038 0.185095 0.193946 0.195105 0.200779 0.204491 0.207074 0.215554 0.216796 0.222953 0.234601 0.239108 0.247217 0.249813 0.259293 0.263798 0.272014 0.284371 0.286600 0.291045 0.297649 0.306336 0.311306 0.316504 0.322952 0.329878 0.338017 0.343629 0.351650 0.359239 0.360769 0.365656 0.374569 0.378327 0.385284 0.385631 0.397498 0.400820 0.405074 0.412042 0.419549 0.424112 0.429718 0.436166 0.446204 0.448393 0.456944 0.460129 0.466685 0.480143 0.483598 0.489963 0.507757 0.516341 0.521849 0.525705 0.534596 0.539332 0.575327 0.590446 0.591238 0.615593 0.626025 0.631333 0.646047 0.669019 0.676338 0.679763 0.705161 0.712987 0.726807 0.739094 0.762408 0.788249 0.802040 0.821665 0.836016 0.846783 0.874581 0.880774 0.898373 0.918785 0.932880 0.938614 0.949398 0.955485 0.970125 0.982507 0.987158 1.004709 1.013810 1.028823 1.037659 1.054891 1.060229 1.079684 1.100818 1.107139 1.109397 1.126576 1.136817 1.137291 1.158292 1.179212 1.195949 1.198732 1.215625 1.223611 1.250721 1.272424 1.305469 1.313321 1.365236 1.389497 1.418242 1.430199 1.471294 1.473628 1.529942 1.566850 1.706894 22.279693 22.447862 22.519185 22.543476 22.579501 22.587677 22.594408 22.604549 22.652233 22.662008 22.673882 22.678720 22.685924 22.777617 31.375422 31.432624 31.509001 31.516802 31.568846 41.578394 29.118213 22.046901 22.046274 22.045184 22.044867 22.050257 15.956752 15.955834 15.958536 15.956743 15.954845 15.957261 15.955642 15.958291 15.954313 15.955551 15.957478 15.954310 15.958528 15.958337 2.076407 2.253819 2.325223 1.971570 1.550038 1.401316 1.933852 1.699080 1.474601 1.409716 1.696701 1.696031 1.644460 1.645677 1.369268 1.599965 1.571804 1.464728 1.199330 1.302555 1.579201 1.278259 1.300348 1.188243 1.417717 1.326085 1.262276 1.009108 1.124932 1.348080 1.381602 1.246506 1.265205 1.316561 1.320032 1.759812 1.332956 1.337497 1.704139 1.373797 1.271948 1.274439 1.277709 1.644762 1.184691 1.338716 1.317042 1.374584 1.689432 1.485759 2.004140 2.035716 1.976855 1.950802 2.025719 1.666233 1.685606 1.943939 1.506531 1.759183 1.280826 1.431267 1.032969 1.213374 1.250756 1.336709 1.351657 1.678348 1.396564 1.386389 1.337625 1.408531 1.435152 1.223532 1.712983 1.358215 1.297205 1.454589 1.438465 1.418227 1.363729 1.399549 1.677633 1.369425 1.405375 1.425117 1.613622 1.811051 1.215121 1.236694 1.427403 1.327059 1.338730 1.446825 1.673662 1.476988 1.795899 1.281743 1.788681 1.397583 2.079466 1.523399 1.359866 1.747098 1.654948 1.671120 1.632378 1.849036 1.488937 1.664041 1.940936 1.653597 1.505974 1.609583 1.932136 1.992035 1.782150 1.795357 1.817562 2.359422 1.835559 1.899321 2.195226 2.247971 2.398316 2.154581 2.503366 2.095327 2.299512 2.398787 2.116498 2.452268 2.242800 2.185362 2.209714 2.357638 1.924403 2.597688 2.021344 2.109906 2.163113 2.239742 1.765974 2.769623 2.528911 2.250593 2.161176 2.052230 1.796963 2.212569 2.144304 2.278659 2.361251 2.360227 2.195227 2.299717 2.440784 2.914844 2.595103 2.682898 2.743907 2.948814 2.889960 2.849516 3.044487 3.053177 2.972978 2.946754 2.989398 2.945745 2.972837 2.800068 2.738961 2.818848 2.911124 2.791692 2.604788 2.899413 2.694705 2.659262 2.674652 2.895198 2.762791 2.744117 2.738186 2.779054 2.701306 2.804200 2.811183 2.707302 3.228426 2.959425 3.065678 3.085388 3.136541 3.180696 3.586694 3.469580 3.171096 3.821242 3.628849 5.152344 57.414401 57.420150 57.408116 57.396838 57.403970 57.409811 57.411994 57.404830 57.369437 57.381443 57.394435 57.388847 57.394866 57.381042 80.104868 80.080320 80.065896 80.065358 80.042632 105.844662 8.894584160991D+02 PT7615.200S Sun Mar 4 06:56:49 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.219005 -0.093704 -0.043688 -0.163757 -0.342092 -0.532300 -0.022174 -0.428661 -0.442949 -0.397454 -0.402676 -0.396655 -0.655762 0.063096 0.222343 -0.362592 -0.359898 -0.212854 -0.246628 0.066198 0.248647 0.189510 0.242186 0.218233 0.206436 0.206109 0.206816 0.202419 0.204449 0.204926 0.194174 0.225186 0.237289 0.288883 0.250126 0.250789 0.231191 0.234112 0.331595 0.303007 0.295126 0.00000 -14.00998 -9.98433 -9.94851 -9.94581 -9.94227 -9.92086 -9.90923 -9.90672 -9.90392 -9.90365 -9.90289 -9.90177 -9.89970 -9.89965 -9.89931 -0.99141 -0.93663 -0.86948 -0.86115 -0.77929 -0.76249 -0.72607 -0.71054 -0.68805 -0.68072 -0.67763 -0.65006 -0.59842 -0.57346 -0.55941 -0.54642 -0.52887 -0.51112 -0.50899 -0.49603 -0.46635 -0.45731 -0.43984 -0.43285 -0.43033 -0.41796 -0.41373 -0.40064 -0.39976 -0.39084 -0.37941 -0.37193 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0.78825 0.80204 0.82166 0.83602 0.84678 0.87458 0.88077 0.89837 0.91878 0.93288 0.93861 0.94940 0.95548 0.97012 0.98251 0.98716 1.00471 1.01381 1.02882 1.03766 1.05489 1.06023 1.07968 1.10082 1.10714 1.10940 1.12658 1.13682 1.13729 1.15829 1.17921 1.19595 1.19873 1.21563 1.22361 1.25072 1.27242 1.30547 1.31332 1.36524 1.38950 1.41824 1.43020 1.47129 1.47363 1.52994 1.56685 1.70689 22.27969 22.44786 22.51919 22.54348 22.57950 22.58768 22.59441 22.60455 22.65223 22.66201 22.67388 22.67872 22.68592 22.77762 31.37542 31.43262 31.50900 31.51680 31.56885 41.57839 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 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 -18.71424 -14.08661 -14.07040 -14.02775 -14.02262 -14.00998 -9.98433 -9.94851 -9.94581 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13251 0.85923 0.96820 0.86633 1.07696 1.06439 1.23673 0.34404 0.31752 0.45575 1.15927 0.83097 0.82824 0.73278 0.88997 1.14435 0.99732 0.02702 0.34498 0.11345 1.15995 0.83012 0.89843 0.84027 0.92014 0.89505 1.02814 0.12502 0.30476 0.13216 1.15980 0.83016 0.88592 0.83275 0.99965 0.92866 0.95906 0.17293 0.28568 0.08574 1.15927 0.83096 0.83466 0.74629 1.06426 1.01556 0.98653 0.28051 0.25095 0.22136 1.15947 0.83096 0.85309 0.79617 1.21991 0.88925 0.90668 0.54324 0.17281 0.16007 1.17435 0.81409 0.73269 0.55801 0.85287 0.90807 0.83263 0.01663 0.09479 0.01322 1.17429 0.81422 0.72414 0.62646 0.91357 0.87061 0.87485 0.18150 0.13446 0.10671 1.17428 0.81420 0.72076 0.64964 0.86721 0.90857 0.88793 0.10094 0.17630 0.14119 1.17430 0.81427 0.72293 0.62776 0.86558 0.91004 0.87937 0.08570 0.17221 0.13807 1.17430 0.81424 0.72200 0.63222 0.89775 0.88476 0.87039 0.15943 0.13809 0.10389 1.17430 0.81429 0.72306 0.62651 0.88046 0.87459 0.89856 0.13365 0.11532 0.15131 1.17422 0.81437 0.73590 0.70721 0.96563 0.92495 0.81020 0.20913 0.17837 0.11581 1.17440 0.81391 0.76155 0.40914 0.82574 0.86507 0.87527 0.04235 0.08372 0.04351 1.17436 0.81391 0.75027 0.47714 0.90094 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-0.321648 -0.068348 -0.134048 -0.140353 -0.390357 -0.531661 0.002631 -0.420803 -0.441014 -0.390234 -0.397073 -0.392041 -0.635790 0.105331 0.154290 -0.355153 -0.332386 -0.218831 -0.245215 0.133137 0.256166 0.187355 0.237033 0.213448 0.198518 0.207029 0.202776 0.200554 0.205141 0.205626 0.191418 0.234860 0.241715 0.261205 0.242213 0.279861 0.229333 0.231882 0.388561 0.311787 0.293085 0.00000 2.20116675e+00 1.00455395e+00 -2.65109957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5948 2.5533 -0.6738 6.1867 -116.4673 -125.3536 -109.1507 -8.9542 -4.9597 3.7937 0.5232 -8.3631 7.8399 -8.9542 -4.9597 3.7937 60.9251 63.2835 9.1108 31.8877 58.4634 32.2477 -12.1548 15.5141 21.4898 -12.7507 -6693.4124 -1200.4465 -1628.3156 -551.9043 -246.3037 -433.3373 -381.3057 -11.2489 -319.5800 -1440.2849 -1311.3958 -450.3784 -96.3547 -25.5504 -106.5471 0 -893.8362501 9.586E-9 2.175E-5 0.3889934,-6.2177583,5.8287649,-6.6572162,-3.6873823,2.8205015 C01 [X(C14H21N5O1)] 2.2011667 1.004554 -0.26511 @ 0.000028999 0.000068627 -0.000004939 0.000061015 0.000016408 0.000034598 0.000000827 0.000005735 -0.000037477 0.000042911 0.000004088 0.000038586 -0.000104716 -0.000007528 -0.000031678 0.000028887 0.000018469 -0.000022119 -0.000011968 -0.000010483 0.000016624 -0.000026939 -0.000014797 -0.000046081 0.000007003 0.000003848 -0.000002623 0.000001951 -0.000008278 0.000023845 0.000007183 0.000004933 0.000022376 0.000006932 -0.000025172 0.000009076 -0.000021905 -0.000002439 -0.000024519 -0.000034674 0.000008343 -0.000006017 -0.000007751 -0.000015275 0.000010003 -0.000020536 -0.000002904 -0.000015798 0.000008929 0.000012202 0.000001595 -0.000004268 -0.000011057 0.000006585 0.000009432 0.000008055 -0.000007381 -0.000039756 -0.000036497 -0.000044142 -0.000009399 0.000005518 0.000016002 -0.000003471 0.000001869 0.000004842 -0.000000676 -0.000006142 -0.000001239 0.000004299 -0.000002506 0.000021530 -0.000001493 -0.000002371 0.000013685 -0.000004145 -0.000017765 -0.000002733 -0.000003118 -0.000019128 0.000000974 0.000003217 -0.000017550 0.000015285 0.000000661 -0.000012685 0.000018442 -0.000008025 -0.000021656 0.000012282 -0.000008758 -0.000008341 0.000006726 0.000006213 -0.000001196 -0.000013395 0.000009027 0.000009373 0.000011525 0.000007158 0.000015158 -0.000003930 0.000003748 -0.000010552 0.000008276 0.000003981 -0.000001041 -0.000020787 -0.000006084 -0.000005212 -0.000006308 0.000003500 -0.000006462 -0.000000061 0.000074025 0.000026504 0.000016478 0.000007104 0.000028440 -0.000024817 -0.000009322 0.000029467 0.000006711 254.18269999999984 AuxInfo=1/0/N:13,12,10,11,19,18,8,9,17,16,7,15,14,20,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:41O1NN2N2NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s9;s10s11;s2;s4;s14;s14;s15;s16;s17s18;s1s5s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266217 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H21N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.18269999999984 0 1 AuxInfo=1/0/N:13,12,10,11,19,18,8,9,17,16,7,15,14,20,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:41O1NN2N2NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s9;s10s11;s2;s4;s14;s14;s15;s16;s17s18;s1s5s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16498.inp" -scrdir="/scratch/" chk=000266217-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 000266217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000355 0.000091 0.075731 0.026926 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.703932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.2231703187 242 564 242 74 74 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 0 254.18269999999984 AuxInfo=1/0/N:13,12,10,11,19,18,8,9,17,16,7,15,14,20,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:41O1NN2N2NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s9;s10s11;s2;s4;s14;s14;s15;s16;s17s18;s1s5s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695163 0.000000 4.502886 1.364956 0.000000 4.582253 2.262797 1.312031 0.000000 2.314120 3.725141 2.657858 3.296508 0.000000 2.753569 4.470342 3.712164 4.556677 1.429068 0.000000 6.762278 1.489454 2.494662 2.715230 5.028190 5.832035 0.000000 6.828627 2.507010 3.279579 3.330742 5.415051 6.082381 1.553939 0.000000 8.157666 2.519544 3.751796 4.121799 6.244592 6.918072 1.545254 2.560976 0.000000 8.146719 3.868117 4.636479 4.415207 6.879062 7.606227 2.547177 1.547096 2.994612 0.000000 9.281706 3.871557 4.974735 5.028226 7.544121 8.286615 2.533482 2.983758 1.549965 2.552696 0.000000 9.346843 4.376379 5.422287 5.392449 7.823987 8.484498 2.976496 2.556270 2.561112 1.547050 1.547716 0.000000 6.067047 1.468454 2.394317 3.580859 3.895195 4.187257 2.585607 3.347015 3.011031 4.738480 4.507958 4.999244 0.000000 3.784004 3.594598 2.370301 1.433515 3.145754 4.544625 4.143232 4.609878 5.542825 5.616623 6.393399 6.712294 4.761661 0.000000 2.442292 4.431305 3.090332 2.628083 2.481885 3.805266 5.250393 5.579611 6.671821 6.724191 7.644927 7.885447 5.310777 1.446321 0.000000 4.878320 4.571447 3.535295 2.341480 4.543158 5.952196 4.763786 5.236366 6.068615 5.917395 6.651866 6.999929 5.886782 1.429787 2.469137 0.000000 2.769174 5.815367 4.478110 3.846665 3.664399 4.850336 6.534563 6.812173 7.961006 7.828440 8.835371 9.052048 6.730968 2.457104 1.425022 2.786052 0.000000 5.049937 5.922853 4.797736 3.677738 5.272001 6.652159 6.161220 6.552406 7.467771 7.174146 8.005296 8.311830 7.184033 2.484308 2.872177 1.402908 2.433001 0.000000 4.160453 6.454026 5.183282 4.273210 4.913571 6.182232 6.937361 7.250411 8.322507 8.049481 9.014683 9.263256 7.552420 2.863887 2.487200 2.430878 1.405518 1.415098 0.000000 1.281967 4.522506 3.272748 3.380362 1.379453 2.430046 5.609639 5.844905 6.983234 7.182137 8.127956 8.307257 5.008064 2.687113 1.516661 3.932844 2.441113 4.373383 3.781758 0.000000 6.753727 2.076221 2.574134 2.291857 5.194992 6.211216 1.107164 2.164050 2.175284 2.777178 2.772974 3.336521 3.426110 3.624782 4.915318 3.960993 6.073646 5.349941 6.276390 5.565358 0.000000 7.036926 2.773091 3.703171 4.068023 5.538709 5.951495 2.188157 1.109613 2.830077 2.184221 3.395295 2.839190 3.108435 5.335892 6.128693 6.136387 7.424209 7.442086 8.015390 6.131940 3.083660 0.000000 5.983677 2.719188 3.024821 2.859187 4.854856 5.589270 2.185528 1.105093 3.511796 2.192732 3.980440 3.516010 3.692044 3.931697 4.789662 4.596077 5.956620 5.826372 6.420686 5.080636 2.482360 1.788068 0.000000 8.353671 2.751275 3.858284 4.277808 6.333994 7.056884 2.187251 3.520520 1.107154 3.999129 2.195837 3.521789 3.170770 5.629191 6.769311 6.104344 8.030723 7.478812 8.353682 7.124404 2.513676 3.837051 4.349873 0.000000 8.394912 2.806557 4.161793 4.775058 6.401397 6.854569 2.193263 2.835798 1.108771 3.394759 2.176073 2.827177 2.755755 6.202722 7.188340 6.896811 8.542806 8.299088 9.044099 7.281090 3.099731 2.653491 3.840633 1.786686 0.000000 8.440156 4.682394 5.372076 5.135697 7.369892 8.000418 3.508121 2.185230 3.996252 1.106593 3.515374 2.193927 5.443122 6.226028 7.215092 6.541200 8.265654 7.714100 8.511773 7.597044 3.788668 2.502111 2.535260 5.044361 4.216238 0.000000 8.148485 4.167978 4.712011 4.195933 7.023140 7.919890 2.821236 2.177969 3.412573 1.109201 2.836251 2.181690 5.280978 5.265845 6.481094 5.310149 7.458675 6.502589 7.496650 7.162217 2.594404 3.093692 2.492992 4.239920 4.081860 1.778239 0.000000 9.325695 4.165971 5.054074 4.857983 7.698378 8.598581 2.802817 3.393638 2.183255 2.832792 1.109215 2.181645 5.061131 6.116405 7.466457 6.146639 8.548368 7.442740 8.562926 8.144961 2.583590 4.074724 4.208255 2.506606 3.090218 3.844833 2.665489 0.000000 10.251838 4.691504 5.869906 6.024339 8.412680 9.086672 3.494180 3.988994 2.184778 3.514754 1.106793 2.193422 5.103235 7.397971 8.643089 7.653140 9.850180 9.003879 10.030496 9.083810 3.784919 4.222677 5.029777 2.526491 2.491485 4.360456 3.845728 1.779003 0.000000 10.261037 5.420664 6.403243 6.237490 8.831497 9.535617 3.975907 3.516302 3.519274 2.191538 2.189408 1.106755 6.097736 7.491503 8.714877 7.616759 9.805596 8.868330 9.899566 9.234613 4.149772 3.850110 4.358046 4.360919 3.834030 2.541228 2.501211 2.500739 2.534117 0.000000 9.598726 4.603741 5.767003 5.948881 8.004724 8.488897 3.400237 2.840544 2.838894 2.181678 2.181084 1.109858 4.913607 7.307145 8.370052 7.761884 9.607306 9.096874 9.951106 8.606618 4.035692 2.673184 3.852471 3.847426 2.653360 2.503671 3.094419 3.093824 2.503438 1.779900 0.000000 6.432154 2.130682 3.121344 4.197409 4.422193 4.501111 2.838653 3.105883 3.185170 4.466526 4.524070 4.714709 1.106547 5.399706 5.900175 6.536575 7.321843 7.836194 8.182028 5.492508 3.853959 2.518450 3.519095 3.641238 2.641444 4.999749 5.200711 5.248393 5.092989 5.817691 4.421058 0.000000 6.989928 2.132804 3.151072 4.278405 4.738689 5.012166 2.966533 3.977997 2.846706 5.182124 4.377237 5.129564 1.104228 5.487669 6.125145 6.503789 7.521337 7.819035 8.271196 5.894320 3.764331 3.755106 4.518465 2.710997 2.498193 5.981290 5.719114 4.962594 4.763310 6.193179 5.014685 1.795977 0.000000 5.348658 2.099332 2.413409 3.719483 3.104943 3.222946 3.477250 4.165480 4.070047 5.642944 5.572931 6.043434 1.100850 4.644546 4.908704 5.908584 6.306742 7.097470 7.270911 4.361318 4.171322 3.930832 4.275086 4.123932 3.851579 6.288167 6.128842 6.056782 6.186146 7.141951 5.963791 1.787761 1.796312 0.000000 5.847417 4.449154 3.684395 2.431844 5.245851 6.638192 4.332891 4.876128 5.506685 5.336911 5.904209 6.311287 5.863332 2.154440 3.443491 1.094738 3.880002 2.177988 3.432143 4.825633 3.374169 5.875845 4.394800 5.530078 6.436285 6.037602 4.613849 5.281955 6.881004 6.840461 7.165281 6.500208 6.374439 6.077507 0.000000 2.325108 6.549276 5.205074 4.749029 3.831701 4.781432 7.382589 7.592745 8.817536 8.679608 9.758918 9.930359 7.310621 3.431858 2.146789 3.879766 1.094746 3.433277 2.179163 2.516174 7.017090 8.104544 6.701694 8.901938 9.318133 9.053719 8.379491 9.534667 10.771188 10.715831 10.418244 7.855947 8.135211 6.758635 4.973017 0.000000 6.110462 6.722663 5.693510 4.507935 6.353703 7.741724 6.791357 7.185884 8.013471 7.617698 8.388443 8.709438 8.046788 3.469560 3.967511 2.169155 3.432597 1.095402 2.188109 5.467778 5.876319 8.147146 6.509686 7.996360 8.920830 8.156400 6.824683 7.707019 9.359395 9.153819 9.576926 8.703609 8.621848 8.039623 2.512925 4.351074 0.000000 4.760281 7.547806 6.269679 5.366557 5.816474 7.009433 8.020504 8.299611 9.401540 9.048999 10.056496 10.285612 8.629940 3.958847 3.470458 3.429637 2.171781 2.187424 1.095061 4.610119 7.336289 9.068514 7.443208 9.421002 10.135227 9.470559 8.455125 9.566020 11.072328 10.883258 10.993188 9.255962 9.347324 8.312774 4.349176 2.514482 2.534659 0.000000 3.234995 2.718662 1.679918 2.550744 1.047017 2.123681 4.061894 4.615471 5.231488 6.079829 6.554554 6.926574 2.993494 2.795073 2.652310 4.195016 4.010908 5.153076 5.079482 2.097438 4.250568 4.788370 4.191032 5.289477 5.427212 6.670132 6.233792 6.712289 7.402692 7.943689 7.132716 3.646292 3.813667 2.335928 4.715774 4.425308 6.188330 6.078506 0.000000 2.308061 5.183259 4.378578 5.048197 2.002490 1.034899 6.442350 6.483952 7.623018 7.968377 8.916149 8.966910 4.989647 4.876867 3.948299 6.244316 4.814938 6.812471 6.195800 2.459178 6.799670 6.338146 5.861892 7.858901 7.558958 8.241747 8.272786 9.223175 9.764951 9.989020 8.962353 5.161364 5.892355 4.101380 7.008566 4.574722 7.906590 6.938540 2.862161 0.000000 3.212761 5.083556 4.329721 5.217705 2.026495 1.032098 6.518515 6.927134 7.499083 8.459646 8.931644 9.253679 4.680485 5.133290 4.332582 6.498656 5.256919 7.125050 6.585980 2.987120 6.876086 6.795902 6.500982 7.509723 7.421963 8.915293 8.760969 9.232402 9.674939 10.319562 9.253044 5.102407 5.345091 3.621110 7.209852 5.098097 8.204013 7.353343 2.691908 1.686238 0.000000 C14H21N5O 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 0 254.18269999999984 AuxInfo=1/0/N:13,12,10,11,19,18,8,9,17,16,7,15,14,20,6,5,4,3,2,1/E:(3,4)(7,8)/CRV:5.3,6.3,9.3,10.3,12.3,13.3,14.3,17.2,18.2,20.1/rA:41O1NN2N2NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;;s5;s2;s7;s7;s8;s9;s10s11;s2;s4;s14;s14;s15;s16;s17s18;s1s5s15;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s16;s17;s18;s19;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5232986 0.1866159 0.1509793 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= 13203 NPrTT= 66913 LenC2= 11549 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.09D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -893.403144023191 -892.689460101888 0.713683921303 -893.315682519555 -0.626222417667 -891.635203653781 1.680478865775 -893.728716662732 -2.093513008951 -893.734410415932 -0.005693753200 -893.831098605901 -0.096688189969 -893.834814449643 -0.003715843742 -893.835783589848 -0.000969140205 -893.835922856664 -0.000139266816 -893.835941489265 -0.000018632601 -893.836100743084 -0.000159253819 -893.836077572630 0.000023170454 -893.836102258801 -0.000024686171 -893.836103355066 -0.000001096264 -893.836103349740 0.000000005325 -893.836103430925 -0.000000081185 -893.836103433523 -0.000000002598 -893.836103433765 -0.000000000243 -893.836103433733 0.000000000033 -893.836103434 20 8.894591024881e+02 -5.182208321254e+03 1.848689945013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469298. 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= 29403 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= 1.24D-14 1.00D-09 XBig12= 7.33D+02 1.62D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.75D+02 2.19D+00. 123 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 7.06D-01 8.01D-02. 123 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.52D-04 1.29D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.90D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 6.81D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.22D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.267 -33.034 234.370 16.023 3.643 124.330 517.271 -114.042 480.214 62.084 4.091 212.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3612.900S Sun Mar 4 07:12:01 2018 -18.71424 -14.08662 -14.07042 -14.02776 -14.02262 -14.00998 -9.98433 -9.94851 -9.94580 -9.94227 -9.92085 -9.90922 -9.90673 -9.90391 -9.90366 -9.90289 -9.90176 -9.89970 -9.89963 -9.89929 -0.99142 -0.93663 -0.86948 -0.86116 -0.77929 -0.76247 -0.72606 -0.71054 -0.68805 -0.68072 -0.67762 -0.65006 -0.59842 -0.57346 -0.55941 -0.54642 -0.52887 -0.51112 -0.50899 -0.49603 -0.46635 -0.45729 -0.43984 -0.43285 -0.43033 -0.41796 -0.41371 -0.40064 -0.39976 -0.39084 -0.37941 -0.37193 -0.36987 -0.36697 -0.35097 -0.34862 -0.34501 -0.34131 -0.32712 -0.32011 -0.31251 -0.31113 -0.30890 -0.29834 -0.28908 -0.28115 -0.27692 -0.24892 -0.24171 -0.22213 -0.20889 -0.19194 -0.18605 -0.17588 -0.08887 -0.05092 -0.01965 0.02105 0.06163 0.06649 0.07514 0.08152 0.09037 0.09516 0.10123 0.10739 0.10908 0.11252 0.11774 0.12127 0.12493 0.13089 0.14009 0.14371 0.14588 0.15389 0.15910 0.16247 0.16779 0.17320 0.17577 0.17904 0.18509 0.19394 0.19511 0.20078 0.20449 0.20708 0.21556 0.21678 0.22294 0.23460 0.23910 0.24720 0.24979 0.25926 0.26378 0.27202 0.28437 0.28660 0.29105 0.29767 0.30628 0.31131 0.31647 0.32299 0.32988 0.33801 0.34363 0.35166 0.35924 0.36077 0.36575 0.37456 0.37832 0.38526 0.38564 0.39751 0.40082 0.40507 0.41202 0.41954 0.42410 0.42970 0.43615 0.44623 0.44839 0.45694 0.46013 0.46669 0.48014 0.48360 0.48996 0.50776 0.51636 0.52187 0.52569 0.53459 0.53935 0.57532 0.59043 0.59123 0.61558 0.62603 0.63132 0.64605 0.66902 0.67634 0.67977 0.70515 0.71302 0.72690 0.73907 0.76241 0.78826 0.80204 0.82166 0.83606 0.84682 0.87458 0.88078 0.89839 0.91879 0.93288 0.93862 0.94941 0.95548 0.97011 0.98252 0.98716 1.00473 1.01381 1.02882 1.03765 1.05490 1.06022 1.07968 1.10082 1.10715 1.10940 1.12657 1.13683 1.13728 1.15829 1.17921 1.19595 1.19872 1.21562 1.22360 1.25071 1.27241 1.30548 1.31332 1.36524 1.38948 1.41825 1.43020 1.47130 1.47362 1.52996 1.56687 1.70687 22.27969 22.44788 22.51918 22.54348 22.57950 22.58769 22.59442 22.60455 22.65225 22.66202 22.67388 22.67873 22.68593 22.77762 31.37541 31.43263 31.50899 31.51679 31.56884 41.57840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.321602 -0.068390 -0.134002 -0.140347 -0.390259 -0.531635 0.002924 -0.420620 -0.440860 -0.390238 -0.397123 -0.391868 -0.635714 0.105161 0.154630 -0.355196 -0.332499 -0.218837 -0.245208 0.132885 0.256026 0.187237 0.237002 0.213420 0.198415 0.207006 0.202700 0.200489 0.205130 0.205606 0.191332 0.234840 0.241709 0.261198 0.242245 0.279855 0.229332 0.231875 0.388513 0.311794 0.293073 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 O N N N N N C C C C C C C C C C C C C C -0.321602 -0.068390 -0.134002 -0.140347 -0.001746 0.073232 0.258950 0.003620 -0.029024 0.019467 0.008496 0.005070 0.102032 0.105161 0.154630 -0.112951 -0.052644 0.010494 -0.013333 0.132885 0.00000 -2.30649019e+00 -4.97151964e-03 -7.77408226e-01 2.85267194e+02 -3.30342183e+01 2.34370484e+02 1.60230865e+01 3.64281171e+00 1.24330314e+02 -11.5627 -3.5174 -0.0004 0.0004 0.0005 6.6458 16.3905 30.1546 52.3454 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 14.9362 29.5286 52.3190 58.7038 79.1342 100.6390 117.3314 132.3026 154.7511 172.0147 181.4334 187.9297 223.6485 232.0534 267.9864 283.9091 294.8006 306.2210 332.3656 340.2676 383.4219 400.1321 419.1667 430.3164 459.5367 484.8926 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