Gaussian 09 GINC-KIMIK2035 CBGUSER 000037743 EM64L-G09RevD.01 6-May-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 273.62969999999984 0 1 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2976.inp" -scrdir="/scratch/" chk=000037743.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037743 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 14 16 13 5 7 8 6 21 22 12 13 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 14 34 35 15 36 37 16 17 18 19 38 20 39 20 40 1.7212 1.4279 1.3721 1.2275 1.4627 1.4697 1.4696 1.5278 1.0987 1.0985 1.5292 1.5222 1.0959 1.5297 1.0929 1.0978 1.5295 1.0981 1.0967 1.5243 1.0976 1.096 1.5246 1.0958 1.0975 1.097 1.0955 1.5239 1.0969 1.097 1.489 1.0987 1.0962 1.4033 1.4021 1.3996 1.3954 1.0871 1.3942 1.0882 1.3923 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 7 4 4 4 6 6 21 5 5 5 12 12 13 4 4 4 9 9 24 4 4 4 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 6 6 6 14 14 34 3 3 6 2 2 2 12 12 36 13 13 16 2 2 15 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 7 8 8 6 21 22 21 22 22 12 13 23 13 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 6 15 15 12 36 37 36 37 37 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 18 19 19 113.5926 110.4662 110.4712 111.1904 111.0027 111.1418 109.3001 109.8812 109.0011 106.3834 110.7379 111.2685 109.427 110.5228 110.4689 104.2341 111.1492 112.447 110.9821 104.7805 109.6738 107.5659 111.1449 110.8544 109.8343 109.5552 108.0485 107.2856 111.3205 109.6019 109.7929 109.4348 109.6319 106.9576 111.3371 109.7469 109.5477 109.7089 109.4489 106.949 110.4589 109.4927 110.1078 109.4928 110.0968 107.1273 113.2884 109.0497 111.3269 107.6986 108.5036 106.704 122.8521 119.6616 117.4816 111.2053 111.6105 107.3108 111.622 109.0558 105.7653 122.9591 117.4905 119.5149 125.3161 114.9964 119.6801 120.3098 121.1633 118.5119 120.415 119.5014 120.0744 120.0746 119.1272 120.7935 120.0229 120.0262 119.9506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 12 12 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 3 3 6 6 13 13 17 17 13 13 16 16 2 2 15 15 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 36 37 15 18 6 21 22 6 21 22 9 24 25 9 24 25 10 26 27 10 26 27 12 13 23 12 13 23 12 13 23 14 34 35 14 34 35 14 34 35 3 15 3 15 3 15 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 2 36 37 2 36 37 2 36 37 16 17 16 17 2 18 2 18 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 18 92.414 -32.9535 -148.3938 -42.7923 138.2067 -60.9042 61.7131 178.8327 175.6496 -61.7331 55.3865 177.9988 60.8832 -59.6589 -58.9726 -176.0882 63.3697 -178.017 59.8845 -58.5026 58.9573 -63.1412 178.4717 -56.8133 179.8441 65.1945 179.8426 56.5 -58.1495 63.6271 -59.7155 -174.3651 -168.7248 71.3561 -46.1115 -44.953 -164.8721 77.6603 69.8796 -50.0395 -167.5071 19.8728 -159.3331 -103.5927 77.2015 137.71 -41.4959 55.8177 -65.3902 177.4028 177.5187 56.3108 -60.8962 -67.279 171.5131 54.3061 -55.7958 -177.4578 65.4042 67.0539 -54.608 -171.7461 -176.37 61.9681 -55.17 -52.3192 68.3357 -174.1306 68.9864 -170.3588 -52.8251 -173.9978 -53.343 64.1907 52.3161 -68.3387 174.134 174.0001 53.3453 -64.182 -68.9417 170.4035 52.8763 -42.3456 83.0156 -160.4894 78.3415 -156.2973 -39.8023 -166.511 -41.1498 75.3453 154.7628 -27.4165 -26.0049 151.8158 -3.9713 174.9866 178.2503 -2.7918 -176.4227 2.1472 1.4761 -179.9541 -178.6098 0.287 2.3284 -178.7748 0.3362 179.5552 -178.2712 0.9479 179.2732 -0.5149 0.3827 -179.4054 179.3888 -0.8231 0.1829 179.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11656 LenP2D= 37238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00468 0.00604 0.00639 0.00665 0.01015 0.01026 0.01623 0.01709 0.01819 0.01880 0.02084 0.02113 0.02134 0.02156 0.02168 0.02176 0.02191 0.02308 0.03087 0.03213 0.03496 0.04079 0.04107 0.04353 0.04560 0.04715 0.04830 0.04983 0.05086 0.05112 0.05350 0.05627 0.05682 0.05891 0.05948 0.06141 0.06769 0.07018 0.07920 0.08014 0.08091 0.08304 0.08489 0.08635 0.09065 0.09319 0.09334 0.09485 0.11724 0.11991 0.12315 0.12859 0.13097 0.14792 0.15235 0.15648 0.15994 0.16015 0.16103 0.17101 0.19326 0.20053 0.20435 0.21159 0.21459 0.22847 0.23877 0.24687 0.24969 0.25074 0.26046 0.27802 0.28104 0.28449 0.29119 0.29165 0.29384 0.29623 0.30411 0.31049 0.33654 0.33772 0.33825 0.33843 0.33871 0.33917 0.33955 0.33982 0.34028 0.34040 0.34077 0.34124 0.34148 0.34163 0.34181 0.34247 0.34423 0.34745 0.34953 0.35110 0.35141 0.35552 0.36295 0.38051 0.40220 0.40568 0.41839 0.44031 0.45805 0.46856 0.48397 0.48681 0.90031 RFO step: Lambda=-2.94757892D-08. 1 2 0.00125796 0.00000092 0.00000052 0.00000006 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 A75 A76 A77 A78 A79 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 3.44014 2.82633 2.64775 2.39513 2.80232 2.81063 2.81098 2.92216 2.11552 2.08798 2.94132 2.90406 2.09494 2.91445 2.08913 2.12291 2.91411 2.12219 2.09006 2.91928 2.09274 2.09194 2.92049 2.09201 2.09277 2.09733 2.09070 2.89681 2.08377 2.09357 2.83779 2.09349 2.08300 2.70089 2.69056 2.67628 2.65449 2.06920 2.64944 2.06465 2.67179 2.06513 2.02814 1.96788 1.94533 1.93857 1.96969 1.95405 1.89264 1.89996 1.88826 1.85457 1.94578 1.93158 1.92298 1.94929 1.85634 1.85414 1.94282 1.90308 1.93072 1.91091 1.90607 1.86869 1.94209 1.93676 1.88816 1.90115 1.92299 1.87144 1.93507 1.89889 1.90702 1.91072 1.93252 1.87844 1.93190 1.90868 1.89751 1.93337 1.91135 1.87996 1.91782 1.90896 1.92997 1.90863 1.93030 1.86735 1.96111 1.88117 1.90991 1.94941 1.89458 1.86505 2.12390 2.10749 2.04833 1.96851 1.87948 1.81236 1.94302 1.94804 1.90663 2.16704 2.05144 2.06058 2.16481 2.01063 2.10733 2.12867 2.04871 2.10529 2.07268 2.07967 2.13038 2.05866 2.11787 2.10652 2.07176 2.07490 2.13627 1.54038 -0.61039 -2.63101 -0.59518 2.51551 -1.24443 0.90654 2.94709 2.84461 -1.28760 0.75294 3.06446 0.95445 -1.09615 -1.02094 -3.13095 1.10164 -3.04738 1.11582 -0.93262 1.02554 -1.09445 3.14030 -0.92839 -3.10929 1.12848 -3.10910 0.99318 -1.05223 1.16580 -1.01510 -3.06052 -2.95465 1.17331 -0.84875 -0.78367 -2.93889 1.32223 1.23194 -0.92327 -2.94534 0.30758 -2.74525 -1.87133 1.35902 2.39489 -0.65795 0.98444 -1.11775 3.11910 3.08985 0.98767 -1.05867 -1.15242 3.02858 0.98225 -0.99190 -3.12667 1.10822 1.14873 -0.98604 -3.03434 -3.08616 1.06226 -0.98604 -0.94168 1.15364 -3.07745 1.15346 -3.03441 -0.98231 -3.06142 -0.96610 1.08599 0.94471 -1.15081 3.08029 3.06498 0.96946 -1.08262 -1.14713 3.04054 0.98845 -0.73062 1.38441 -2.76320 1.38597 -2.78219 -0.64661 -2.84534 -0.73031 1.40527 2.83511 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0.00066 0.00049 0.00051 0.00054 0.00037 0.00060 0.00063 0.00046 0.00025 0.00026 0.00032 0.00033 0.00016 0.00008 0.00016 0.00008 -0.00013 -0.00004 -0.00012 -0.00003 -0.00005 -0.00005 0.00002 0.00002 0.00007 0.00011 -0.00003 0.00001 -0.00004 -0.00008 -0.00004 -0.00009 -0.00001 0.00004 -0.00005 0.00000 0.00012 -0.00007 0.00020 0.00006 0.00002 -0.00006 0.00003 -0.00005 -0.00004 -0.00001 0.00005 -0.00008 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00010 -0.00002 0.00001 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 -0.00008 0.00001 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00007 0.00004 0.00015 0.00002 -0.00008 0.00003 0.00002 0.00007 -0.00001 -0.00004 -0.00008 0.00009 0.00004 -0.00009 -0.00012 0.00016 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00013 -0.00019 0.00000 0.00022 -0.00001 0.00013 -0.00005 -0.00003 0.00010 0.00005 0.00007 0.00006 -0.00021 0.00000 0.00005 -0.00006 0.00011 -0.00004 -0.00013 0.00003 0.00010 -0.00001 -0.00002 0.00003 -0.00008 0.00005 0.00003 0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00019 0.00037 0.00025 -0.00104 -0.00098 -0.00147 -0.00141 -0.00143 -0.00164 -0.00158 -0.00160 -0.00027 -0.00036 -0.00031 -0.00003 -0.00011 -0.00006 0.00017 0.00017 0.00019 -0.00002 -0.00002 0.00001 -0.00086 -0.00076 -0.00103 -0.00090 -0.00080 -0.00108 -0.00089 -0.00079 -0.00106 -0.00118 -0.00124 -0.00128 -0.00119 -0.00124 -0.00129 -0.00111 -0.00116 -0.00121 0.00025 0.00001 0.00035 0.00010 0.00044 0.00020 0.00005 0.00008 0.00004 0.00012 0.00015 0.00011 0.00008 0.00011 0.00007 0.00006 0.00007 0.00004 0.00008 0.00009 0.00006 0.00005 0.00006 0.00003 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 -0.00006 -0.00005 -0.00003 -0.00006 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00004 0.00122 0.00119 0.00110 0.00104 0.00101 0.00092 0.00131 0.00129 0.00120 0.00039 0.00044 0.00063 0.00068 0.00023 0.00016 0.00016 0.00010 -0.00014 -0.00006 -0.00009 0.00000 -0.00009 -0.00017 -0.00003 -0.00011 0.00002 -0.00004 -0.00007 -0.00013 -0.00004 -0.00004 0.00004 0.00004 0.00005 0.00005 0.00010 0.00010 3.44026 2.82626 2.64795 2.39519 2.80234 2.81057 2.81101 2.92211 2.11548 2.08797 2.94137 2.90397 2.09493 2.91444 2.08912 2.12293 2.91408 2.12220 2.09005 2.91929 2.09273 2.09193 2.92049 2.09201 2.09275 2.09732 2.09070 2.89691 2.08375 2.09359 2.83770 2.09347 2.08299 2.70089 2.69055 2.67620 2.65450 2.06920 2.64948 2.06464 2.67175 2.06512 2.02807 1.96792 1.94548 1.93859 1.96961 1.95408 1.89266 1.90003 1.88825 1.85453 1.94571 1.93167 1.92301 1.94920 1.85622 1.85430 1.94280 1.90312 1.93071 1.91097 1.90606 1.86864 1.94210 1.93678 1.88816 1.90114 1.92301 1.87141 1.93505 1.89889 1.90705 1.91071 1.93251 1.87846 1.93189 1.90869 1.89753 1.93335 1.91133 1.87997 1.91783 1.90896 1.92994 1.90864 1.93031 1.86735 1.96098 1.88098 1.90991 1.94963 1.89456 1.86518 2.12385 2.10746 2.04843 1.96856 1.87954 1.81242 1.94281 1.94804 1.90668 2.16698 2.05155 2.06053 2.16468 2.01066 2.10743 2.12866 2.04870 2.10532 2.07260 2.07971 2.13041 2.05867 2.11790 2.10648 2.07171 2.07491 2.13631 1.54057 -0.61002 -2.63076 -0.59623 2.51453 -1.24590 0.90513 2.94566 2.84296 -1.28918 0.75134 3.06418 0.95409 -1.09646 -1.02097 -3.13106 1.10157 -3.04721 1.11598 -0.93243 1.02553 -1.09446 3.14031 -0.92925 -3.11004 1.12745 -3.11000 0.99239 -1.05331 1.16491 -1.01589 -3.06158 -2.95583 1.17208 -0.85003 -0.78486 -2.94013 1.32094 1.23084 -0.92444 -2.94655 0.30783 -2.74525 -1.87098 1.35912 2.39533 -0.65775 0.98448 -1.11767 3.11914 3.08997 0.98781 -1.05856 -1.15234 3.02870 0.98232 -0.99184 -3.12659 1.10826 1.14880 -0.98595 -3.03428 -3.08611 1.06232 -0.98601 -0.94171 1.15363 -3.07749 1.15341 -3.03444 -0.98237 -3.06148 -0.96614 1.08593 0.94470 -1.15084 3.08026 3.06498 0.96944 -1.08265 -1.14715 3.04050 0.98841 -0.72940 1.38560 -2.76209 1.38701 -2.78118 -0.64569 -2.84402 -0.72902 1.40647 2.83550 -0.40570 -0.39373 2.64826 -0.19927 2.97479 3.04240 -0.06673 -2.99094 0.11647 0.05728 -3.11849 -3.08551 0.02417 0.02635 3.13602 -0.00712 3.11685 -3.11344 0.01053 -3.13929 0.02664 0.03519 -3.08207 3.12972 -0.03625 0.00564 3.12285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.005737 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.987751e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 14 16 13 5 7 8 6 21 22 12 13 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 14 34 35 15 36 37 16 17 18 19 38 20 39 20 40 1.8204 1.4956 1.4011 1.2674 1.4829 1.4873 1.4875 1.5463 1.1195 1.1049 1.5565 1.5368 1.1086 1.5423 1.1055 1.1234 1.5421 1.123 1.106 1.5448 1.1074 1.107 1.5455 1.107 1.1074 1.1099 1.1063 1.5329 1.1027 1.1079 1.5017 1.1078 1.1023 1.4292 1.4238 1.4162 1.4047 1.095 1.402 1.0926 1.4138 1.0928 -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 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 14 5 5 7 4 4 4 6 6 21 5 5 5 12 12 13 4 4 4 9 9 24 4 4 4 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 6 6 6 14 14 34 3 3 6 2 2 2 12 12 36 13 13 16 2 2 15 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 7 8 8 6 21 22 21 22 22 12 13 23 13 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 14 34 35 34 35 35 6 15 15 12 36 37 36 37 37 16 17 17 15 18 18 19 38 38 20 39 39 20 40 40 18 19 19 116.2036 112.7511 111.4591 111.0719 112.8551 111.9588 108.4404 108.8597 108.1894 106.2592 111.4853 110.6715 110.1784 111.6862 106.3602 106.2342 111.3153 109.0385 110.6221 109.4873 109.2098 107.0678 111.2736 110.9683 108.1839 108.9281 110.1792 107.2254 110.8714 108.7984 109.264 109.4763 110.7253 107.627 110.6896 109.3591 108.7192 110.7739 109.5123 107.7137 109.8831 109.3755 110.5791 109.3564 110.598 106.9915 112.3636 107.7831 109.4299 111.6932 108.5513 106.8594 121.6905 120.7501 117.3609 112.7871 107.6861 103.8404 111.3266 111.6144 109.242 124.1621 117.539 118.0623 124.0343 115.2006 120.7413 121.9638 117.3826 120.6242 118.7556 119.1561 122.062 117.9527 121.3449 120.6946 118.7029 118.8832 122.3995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 4 4 4 21 21 21 22 22 22 5 5 5 13 13 13 23 23 23 5 5 12 12 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 3 3 6 6 13 13 17 17 13 13 16 16 2 2 15 15 15 15 38 38 16 16 39 39 17 17 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 16 16 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 36 37 15 18 6 21 22 6 21 22 9 24 25 9 24 25 10 26 27 10 26 27 12 13 23 12 13 23 12 13 23 14 34 35 14 34 35 14 34 35 3 15 3 15 3 15 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 2 36 37 2 36 37 2 36 37 16 17 16 17 2 18 2 18 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 88.2573 -34.9725 -150.7459 -34.1015 144.1282 -71.3008 51.941 168.8557 162.984 -73.7742 43.1405 175.5804 54.6857 -62.8049 -58.4956 -179.3903 63.1191 -174.6019 63.9316 -53.4351 58.7592 -62.7073 179.926 -53.1925 -178.149 64.6574 -178.1382 56.9053 -60.2883 66.7953 -58.1612 -175.3547 -169.2892 67.226 -48.6299 -44.9011 -168.3859 75.7582 70.5852 -52.8996 -168.7554 17.6232 -157.2915 -107.2193 77.866 137.2172 -37.6975 56.404 -64.0421 178.7114 177.0352 56.5891 -60.6574 -66.0288 173.5251 56.2786 -56.8318 -179.1449 63.4961 65.8172 -56.4959 -173.8549 -176.8239 60.863 -56.496 -53.9542 66.0987 -176.3251 66.0885 -173.8586 -56.2825 -175.4066 -55.3537 62.2225 54.128 -65.9365 176.4877 175.6107 55.5462 -62.0295 -65.7256 174.21 56.6342 -41.8614 79.3206 -158.3196 79.4103 -159.4078 -37.0479 -163.0257 -41.8438 80.5161 162.4398 -23.27 -22.595 151.6951 -11.4301 170.4336 174.3074 -3.8289 -171.3598 6.6766 3.2872 -178.6764 -176.7817 1.3943 1.5114 179.6874 -0.4089 178.5844 -178.3827 0.6106 -179.8661 1.5285 2.0135 -176.5919 179.3173 -2.0796 0.3172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.62969999999984 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.033716 0.000000 6.685933 4.165358 0.000000 9.184943 4.857301 4.243509 0.000000 8.242959 4.324932 2.801630 1.462715 0.000000 6.859224 2.824427 2.418891 2.464908 1.527835 0.000000 8.908813 4.794578 4.969002 1.469663 2.408890 2.896859 0.000000 10.522186 6.306151 5.069188 1.469555 2.408874 3.770660 2.425050 0.000000 10.104406 5.817988 6.438264 2.474255 3.773190 4.283732 1.529651 2.900705 0.000000 11.596275 7.153874 6.518304 2.473998 3.773011 4.936220 2.900358 1.529525 2.504463 0.000000 11.413204 7.131592 7.080102 2.922618 4.291482 5.211766 2.521676 2.522023 1.524307 1.524552 0.000000 7.188517 2.436308 3.351112 2.915269 2.515453 1.529245 3.477154 4.242341 4.506248 5.138730 5.505615 0.000000 6.007501 3.010470 1.227486 3.812237 2.517661 1.522205 4.288922 4.925456 5.745149 6.250023 6.608431 2.507564 0.000000 6.142377 1.427926 3.831955 4.395278 3.881690 2.550246 4.730239 5.758196 5.711484 6.614839 6.864863 1.523943 2.876054 0.000000 4.521915 2.465330 2.352226 5.011324 3.863798 2.574147 5.185658 6.248240 6.592409 7.483708 7.650684 3.239685 1.489030 2.900553 0.000000 4.007455 1.372051 3.602138 5.367717 4.512261 3.013877 5.334763 6.752937 6.563773 7.796551 7.807672 3.184692 2.541662 2.343021 1.403296 0.000000 3.999640 3.715992 2.803057 6.131373 4.867523 3.793352 6.282667 7.250598 7.742650 8.571754 8.737155 4.606453 2.471912 4.235925 1.402056 2.423546 0.000000 2.703261 2.337573 4.761170 6.684160 5.856981 4.376847 6.495203 8.080312 7.662410 9.086918 8.978809 4.528917 3.809657 3.496078 2.423444 1.399584 2.787668 0.000000 2.701710 4.165628 4.190006 7.314896 6.138375 4.947848 7.301370 8.504498 8.700132 9.763686 9.804451 5.614768 3.765211 4.957499 2.426473 2.797855 1.395435 2.412542 0.000000 1.721202 3.632012 4.996492 7.551219 6.554750 5.182218 7.390597 8.868408 8.661353 9.991606 9.909774 5.584100 4.286905 4.662852 2.800737 2.424519 2.415132 1.394185 1.392272 0.000000 8.271956 4.911648 2.827175 2.122702 1.098671 2.164033 2.690556 2.690742 4.117860 4.117750 4.508615 3.469315 2.735348 4.696091 4.012114 4.850709 4.765139 6.100478 6.041048 6.611646 0.000000 8.722983 4.830016 2.633758 2.099602 1.098484 2.152630 3.361411 2.612105 4.569890 4.032399 4.876760 2.773932 2.747205 4.113986 4.216021 4.983010 5.148452 6.359558 6.489819 7.005642 1.759140 0.000000 6.458121 2.636003 3.138746 2.754723 2.156152 1.095873 2.588747 4.123795 3.973030 5.140553 5.091453 2.170627 2.082880 2.889610 2.629791 2.815813 3.798509 4.028321 4.774278 4.865196 2.478542 3.057071 0.000000 8.026226 3.886538 4.851379 2.140317 2.702506 2.562745 1.092909 3.392178 2.094582 3.877681 3.422522 3.018546 3.949407 4.024310 4.584460 4.507112 5.745672 5.590277 6.636706 6.566950 3.088128 3.711536 1.973977 0.000000 8.925665 5.315948 5.022636 2.126173 2.673276 3.285999 1.097830 2.720317 2.162356 3.327413 2.823215 4.224210 4.443261 5.419525 5.307574 5.618819 6.219222 6.704538 7.226956 7.436586 2.485393 3.673112 2.844639 1.767456 0.000000 10.614146 6.776086 5.128043 2.124686 2.673247 4.114472 2.716680 1.098077 3.323882 2.160914 2.820061 4.905224 5.091270 6.381239 6.400086 7.043598 7.243769 8.322516 8.499903 8.977288 2.485423 2.964287 4.350872 3.736582 2.550355 0.000000 10.870366 6.625908 4.964640 2.110961 2.646262 4.042883 3.376270 1.096742 3.887542 2.140499 3.454782 4.366551 5.025907 5.877688 6.445888 7.043401 7.420156 8.417813 8.736537 9.176243 3.034730 2.370049 4.639528 4.228969 3.722147 1.767569 0.000000 10.181182 5.603281 6.686500 2.768284 4.096317 4.411105 2.161299 3.342619 1.097643 2.814152 2.154474 4.250586 5.929061 5.368873 6.728437 6.538707 7.984951 7.638682 8.911282 8.755877 4.679806 4.780818 4.198632 2.389933 3.064931 4.027037 4.147812 0.000000 10.118087 6.128859 7.088211 3.417056 4.565690 4.902850 2.162511 3.880438 1.096004 3.452748 2.155768 5.205774 6.306960 6.252788 6.979446 6.846565 8.073037 7.805913 8.910295 8.786543 4.770833 5.467688 4.367968 2.422960 2.458202 4.116077 4.915325 1.762896 0.000000 12.557852 8.195895 7.211417 3.416243 4.564820 5.857763 3.880057 2.161635 3.453103 1.095763 2.156783 6.125176 7.079509 7.623550 8.375354 8.782035 9.395886 10.084809 10.627635 10.936346 4.770225 4.688814 6.104166 4.906246 4.120177 2.457396 2.481072 3.819039 4.281052 0.000000 11.759968 7.066668 6.768167 2.767269 4.095326 5.088208 3.341856 2.160375 2.813948 1.097481 2.154748 4.958866 6.451839 6.382459 7.660963 7.854578 8.844510 9.158507 10.020838 10.159381 4.678945 4.230774 5.386213 4.136095 4.029480 3.063559 2.434572 2.680909 3.818806 1.762475 0.000000 11.571527 7.613910 7.243949 3.374135 4.547628 5.556000 2.827968 2.828421 2.154740 2.154956 1.097007 6.109079 6.839346 7.469414 7.871641 8.138585 8.834958 9.268941 9.895721 10.088263 4.497054 5.188733 5.348786 3.785388 2.688606 2.685126 3.814373 3.056003 2.441646 2.442973 3.056215 0.000000 12.259870 7.880350 8.109843 3.895583 5.313509 6.162245 3.470220 3.470370 2.161428 2.161503 1.095491 6.291807 7.602239 7.597214 8.606117 8.660925 9.735415 9.801404 10.768507 10.795234 5.591925 5.853868 6.022595 4.236831 3.831132 3.828177 4.277865 2.445050 2.519577 2.520586 2.445560 1.763902 0.000000 7.774288 2.817342 4.326014 2.669011 2.840045 2.153320 2.992304 4.018032 3.727701 4.617590 4.822740 1.096906 3.438307 2.131192 4.099065 3.830499 5.486775 5.078803 6.416645 6.246718 3.818058 3.273086 2.432458 2.486121 3.920725 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0.15350 1.17429 0.81417 0.73308 0.61130 0.82456 0.88653 0.94316 0.03177 0.12856 0.22599 1.17424 0.81420 0.72380 0.61360 0.86288 0.89065 0.92797 0.05931 0.15492 0.20210 1.17424 0.81421 0.72434 0.61119 0.89029 0.88393 0.90750 0.12975 0.10815 0.16486 1.17425 0.81426 0.72524 0.59573 0.89113 0.88944 0.89963 0.13827 0.12493 0.15781 1.17424 0.81413 0.72916 0.60095 0.89198 0.92286 0.87203 0.09030 0.19852 0.09718 1.17455 0.81360 0.78660 0.37228 0.94044 0.87620 0.67703 0.07840 0.06278 0.18228 1.17433 0.81411 0.74228 0.63089 0.88650 0.92749 0.80728 0.10147 0.20916 0.10791 1.17425 0.81378 0.74910 0.41727 0.90831 0.90663 0.83877 -0.00264 -0.14695 0.18048 1.17437 0.81377 0.77364 0.28908 0.86458 0.88511 0.81663 -0.04573 0.03099 0.14231 1.17437 0.81395 0.75565 0.55065 0.89363 0.94146 0.78495 0.05527 0.19225 0.19377 1.17429 0.81397 0.74652 0.54476 0.88844 0.93988 0.82475 0.03436 0.21145 0.17134 1.17432 0.81404 0.74900 0.52331 0.92283 0.89845 0.82240 0.11779 -0.01274 0.22007 1.17438 0.81393 0.75479 0.61281 0.82010 0.93427 0.84393 -0.02013 0.01969 0.20151 0.51971 0.27374 0.51693 0.23441 0.51832 0.20483 0.52507 0.25408 0.52001 0.28992 0.52017 0.30269 0.52084 0.25960 0.51661 0.27485 0.51881 0.28432 0.51876 0.28429 0.51664 0.27456 0.51860 0.28556 0.52041 0.26135 0.51534 0.23089 0.51423 0.25583 0.51848 0.25712 0.51959 0.24137 0.51333 0.20508 0.51053 0.20845 0.51547 0.22535 -1.8277 -1.0797 0.1420 2.1276 -125.4040 -132.2198 -120.8724 2.7029 1.6440 -3.7776 0.7614 -6.0544 5.2930 2.7029 1.6440 -3.7776 -123.6174 6.4763 39.2904 -23.1673 34.6395 -1.9744 -22.4098 9.9078 0.6347 -12.9664 -9900.8595 -1250.4672 -749.2204 210.0570 98.2537 118.9498 -41.8240 109.6019 -31.8841 -1761.9916 -1774.9249 -314.3596 -51.8291 7.4134 51.9130 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 0 273.62969999999984 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151834 0.000000 6.855593 4.281421 0.000000 9.321897 4.997705 4.265661 0.000000 8.326618 4.409057 2.799314 1.482922 0.000000 6.965479 2.886290 2.452446 2.524185 1.546340 0.000000 9.201654 5.153318 5.103971 1.487324 2.473280 3.118862 0.000000 10.690219 6.424837 5.052978 1.487505 2.454729 3.824192 2.452691 0.000000 10.415226 6.150318 6.557758 2.501662 3.837222 4.462806 1.542258 2.928695 0.000000 11.788725 7.277681 6.515659 2.501042 3.824159 4.994814 2.930515 1.542082 2.529596 0.000000 11.726195 7.412815 7.153300 2.953672 4.359986 5.364853 2.542178 2.539776 1.544819 1.545457 0.000000 7.385430 2.522442 3.448808 2.973617 2.564539 1.556478 3.713187 4.220143 4.677049 5.097683 5.598252 0.000000 6.131209 3.067130 1.267446 3.868246 2.535853 1.536761 4.500757 4.969404 5.930552 6.302974 6.761792 2.559689 0.000000 6.383751 1.495629 3.942524 4.465365 3.925757 2.566733 5.008203 5.751036 5.936696 6.590645 7.002592 1.532925 2.917552 0.000000 4.641808 2.499507 2.409941 5.087512 3.888492 2.595760 5.446947 6.325536 6.837036 7.575241 7.867017 3.303230 1.501695 2.959639 0.000000 4.099230 1.401129 3.709113 5.473066 4.562950 3.056866 5.633499 6.858590 6.847630 7.914262 8.061358 3.286808 2.590035 2.459820 1.429248 0.000000 4.092416 3.760727 2.852843 6.216167 4.901526 3.834868 6.535479 7.351300 7.993824 8.692655 8.973401 4.691605 2.501868 4.318860 1.423784 2.446326 0.000000 2.780515 2.378792 4.881359 6.784815 5.902140 4.424625 6.779302 8.195055 7.947092 9.218389 9.245688 4.649597 3.871322 3.650965 2.473413 1.416225 2.824442 0.000000 2.792747 4.237933 4.257226 7.400340 6.167539 4.997230 7.552891 8.611798 8.962598 9.897195 10.056742 5.734270 3.810551 5.099730 2.473429 2.841491 1.404697 2.467570 0.000000 1.820442 3.667576 5.069781 7.609463 6.556210 5.198773 7.620632 8.949594 8.902930 10.096398 10.141553 5.683451 4.313190 4.801073 2.821468 2.425241 2.415371 1.402026 1.413849 0.000000 8.273016 4.967928 2.801959 2.166534 1.119486 2.182563 2.708814 2.858819 4.178606 4.281185 4.635213 3.525465 2.744481 4.737443 4.009108 4.856790 4.764799 6.085091 6.010743 6.544882 0.000000 8.829061 4.923397 2.594253 2.111034 1.104913 2.163029 3.405544 2.558482 4.609623 4.003547 4.874373 2.838941 2.738596 4.171386 4.223264 5.044211 5.156060 6.424487 6.508552 7.018758 1.779528 0.000000 6.512520 2.633738 3.208384 2.829558 2.191528 1.108594 2.855748 4.257608 4.192142 5.276718 5.325258 2.150271 2.131472 2.854982 2.664738 2.807217 3.868457 4.015760 4.826462 4.845968 2.521756 3.087308 0.000000 8.259540 4.273446 4.938736 2.122977 2.678317 2.731784 1.105518 3.405479 2.176763 3.928977 3.497575 3.302971 4.104845 4.365553 4.795784 4.782900 5.925140 5.841102 6.818427 6.741941 2.951906 3.724532 2.139030 0.000000 9.346403 5.796734 5.210477 2.156643 2.774104 3.602592 1.123397 2.749215 2.186483 3.360440 2.833273 4.528025 4.755124 5.790070 5.696557 6.047218 6.598707 7.123787 7.603820 7.798541 2.537575 3.705031 3.280069 1.792545 0.000000 10.887123 7.007455 5.168056 2.160882 2.765228 4.262735 2.750917 1.123015 3.353874 2.182360 2.823940 4.977249 5.229962 6.478675 6.587431 7.259593 7.452671 8.548213 8.711777 9.166407 2.713798 2.913740 4.610929 3.754400 2.569146 0.000000 10.903723 6.591042 4.828309 2.112525 2.631047 3.970972 3.398765 1.106013 3.928362 2.185857 3.502037 4.209257 4.931110 5.715390 6.371689 7.001619 7.373208 8.389630 8.699537 9.115789 3.170327 2.252132 4.650211 4.220592 3.744826 1.794452 0.000000 10.396973 5.826436 6.760150 2.774830 4.121512 4.502463 2.169259 3.347668 1.107428 2.814987 2.180290 4.343149 6.033310 5.506072 6.873910 6.718789 8.139890 7.819904 9.080054 8.900042 4.702832 4.816448 4.281449 2.474954 3.095439 4.045417 4.164233 0.000000 10.511002 6.556929 7.251188 3.449699 4.640276 5.130587 2.174986 3.924812 1.107006 3.499475 2.195976 5.439679 6.550721 6.566234 7.303354 7.216745 8.401442 8.181133 9.254310 9.115674 4.819761 5.518006 4.646857 2.508443 2.484312 4.161420 4.970159 1.787268 0.000000 12.768805 8.311093 7.187362 3.450200 4.623393 5.916361 3.928865 2.176090 3.499883 1.107046 2.197187 6.055990 7.126064 7.564871 8.466840 8.900458 9.523764 10.224359 10.772081 11.053520 4.974803 4.633829 6.268742 4.972907 4.172021 2.482443 2.521802 3.837391 4.357318 0.000000 11.826598 7.050078 6.711269 2.768360 4.102747 5.047113 3.342797 2.168087 2.812555 1.107445 2.181328 4.806683 6.409929 6.229981 7.634621 7.843572 8.851543 9.158369 10.038317 10.139755 4.792998 4.205377 5.386379 4.157105 4.045594 3.091895 2.483883 2.645051 3.836320 1.788303 0.000000 11.944894 7.953821 7.310884 3.382171 4.602079 5.735776 2.830917 2.826339 2.180796 2.181109 1.109860 6.229565 7.018499 7.649603 8.134703 8.446605 9.118403 9.596918 10.198284 10.377817 4.611766 5.141726 5.647303 3.837030 2.664625 2.651820 3.838293 3.093332 2.499529 2.501788 3.094196 0.000000 12.590676 8.171574 8.197014 3.950244 5.398424 6.322662 3.506358 3.504864 2.193622 2.194425 1.106349 6.391385 7.764256 7.742123 8.831753 8.925928 9.982142 10.082755 11.035696 11.043542 5.730205 5.877830 6.252637 4.343057 3.848198 3.838864 4.350993 2.503158 2.559877 2.560240 2.506812 1.781418 0.000000 7.994487 2.963304 4.394251 2.673864 2.837769 2.164924 3.188639 3.947667 3.868522 4.529625 4.875737 1.102682 3.483697 2.194397 4.180050 3.962175 5.585575 5.230700 6.554386 6.370962 3.825277 3.293261 2.398087 2.779841 4.171837 4.807743 4.119580 3.375659 4.617277 5.557011 4.141844 5.618440 5.563645 0.000000 8.163151 3.442299 3.465492 3.130925 2.716945 2.190261 4.215725 4.067313 5.098381 4.968467 5.757523 1.107872 2.934471 2.158210 3.901835 4.103538 5.192183 5.480892 6.337891 6.428208 3.765932 2.551201 3.067321 4.059770 5.019969 4.896077 3.774985 4.746550 5.997745 5.807010 4.593789 6.419871 6.531711 1.775356 0.000000 6.231821 2.114455 3.615245 5.081612 4.300115 2.996212 5.799570 6.254793 6.830491 7.229067 7.790955 2.193710 2.815879 1.107826 2.773757 2.554730 3.957489 3.682463 4.766826 4.630308 5.051630 4.317995 3.499308 5.236682 6.497770 6.932893 6.057000 6.456480 7.514303 8.131473 6.889386 8.394549 8.577881 3.096107 2.406136 0.000000 6.926368 2.059288 5.009128 5.022363 4.744050 3.502901 5.510704 6.265955 6.199932 6.895739 7.283706 2.193104 4.013294 1.102276 4.000407 3.275440 5.327169 4.243555 5.980641 5.502063 5.640745 4.975080 3.702794 4.862143 6.410591 7.104978 6.230047 5.587851 6.812305 7.880088 6.378540 8.045443 7.897080 2.435200 2.655043 1.801987 0.000000 4.969008 4.646197 2.491345 6.299788 4.881489 4.108376 6.734898 7.266639 8.246886 8.699072 9.074695 5.118548 2.649521 4.982268 2.158747 3.427337 1.094971 3.919108 2.176964 3.419351 4.600453 4.988263 4.310846 6.280472 6.683048 7.252552 7.211733 8.488440 8.707329 9.436830 8.942160 9.133780 10.126793 6.055577 5.457098 4.541578 6.040197 0.000000 2.934329 2.564491 5.838559 7.290972 6.577902 5.069054 7.182323 8.745380 8.200364 9.637036 9.579228 5.060044 4.751883 3.920986 3.455579 2.169581 3.916456 1.092567 3.463289 2.187615 6.847866 7.150945 4.569794 6.173792 7.614262 9.174219 8.986226 7.968031 8.365184 10.683151 9.497095 9.999698 10.334525 5.480625 5.941150 4.098726 4.249193 5.011039 0.000000 2.925131 5.329826 4.920008 8.291065 7.006235 5.946776 8.438220 9.437776 9.880139 10.771362 10.932277 6.762650 4.679723 6.164396 3.467012 3.934235 2.182771 3.452989 1.092819 2.184177 6.737404 7.301294 5.795623 7.743683 8.392398 9.450587 9.508896 10.059952 10.147432 11.606663 10.969386 11.002683 11.935634 7.602960 7.315690 5.767935 7.049612 2.530989 4.362752 0.000000 0.7563577 0.1203559 0.1159664 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= 233 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11577 LenP2D= 36793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.57D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1285.35596146303 -1285.40165390700 -0.045692443979 -1285.64086474403 -0.239210837021 -1282.44114722491 3.199717519113 -1285.34463649335 -2.903489268439 -1285.72082000014 -0.376183506788 -1285.74480087445 -0.023980874305 -1285.74617566844 -0.001374793990 -1285.74655306499 -0.000377396553 -1285.74656164279 -0.000008577805 -1285.74656375460 -0.000002111809 -1285.74673923006 -0.000175475454 -1285.74673981410 -0.000000584044 -1285.74673971097 0.000000103131 -1285.74673984723 -0.000000136257 -1285.74673985167 -0.000000004446 -1285.74673985209 -0.000000000419 -1285.74673985217 -0.000000000077 -1285.74673985215 0.000000000022 -1285.74673985 19 1.281697967754e+03 -6.360162622984e+03 2.120963245620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19075986e-01 -4.24796569e-01 5.58608470e-02 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 17 8 8 7 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 0.038427516 -0.018026821 -0.009857162 0.004287187 -0.018436816 -0.004176950 -0.007836162 0.056320128 0.002498307 0.002776772 -0.003594850 0.004216877 0.003552787 0.001161130 0.008367252 0.003850306 0.011163816 -0.003557367 -0.010536968 -0.015515716 0.005038828 -0.007693782 -0.005170839 0.009708611 -0.003413120 -0.001320600 -0.002408879 -0.002973415 0.001744477 0.000897980 -0.003648288 -0.002021792 -0.000563622 -0.001464312 -0.011995620 0.006639236 0.003444937 -0.037647155 0.002412271 -0.020815555 0.006591880 0.025730093 -0.014613122 0.007603290 0.003508547 0.019272628 -0.006374485 -0.016970307 0.010268777 0.000173015 -0.003162314 0.007193005 -0.011619474 0.001093893 0.005360019 0.017620304 -0.007799418 -0.029709506 0.007313237 0.008234302 0.002577104 0.006391668 -0.012256500 -0.000518804 0.003160379 0.003157491 0.000068324 -0.008650302 -0.000831967 0.009692765 0.002108871 0.003275971 0.000981482 0.005944774 -0.014122912 -0.000734044 0.007018193 -0.013524770 0.003929059 0.004879696 0.004295762 0.001588850 -0.001840423 0.006131412 0.002391035 -0.005089186 -0.005342208 -0.005597667 0.005416482 -0.000477964 0.001382332 -0.001751842 0.006166010 -0.000853080 0.002810330 -0.007612653 -0.006174156 -0.004222615 -0.000172525 -0.006350727 -0.000641714 -0.002149433 -0.003170230 0.005749384 0.002058256 0.006415613 0.005650280 -0.001923097 0.000253955 -0.006613821 0.001725812 -0.005266931 0.003974909 0.001714673 -0.001030659 -0.003546268 0.002553714 0.004686078 0.001284094 -0.002515248 0.056320128 0.010576060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1285.76806590872 -1285.76808648255 -0.000020573826 -1285.76808641573 0.000000066820 -1285.76808659089 -0.000000175164 -1285.76808659956 -0.000000008673 -1285.76808660339 -0.000000003824 -1285.76808660354 -0.000000000154 -1285.76808660356 -0.000000000013 -1285.76808660355 0.000000000009 -1285.76808660 9 1.280326736430e+03 -6.296848866382e+03 2.090196958458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 -100.711826 -18.805605 -18.759351 -13.987956 -9.995405 -9.990672 -9.983040 -9.965924 -9.932833 -9.929682 -9.928590 -9.927483 -9.919308 -9.918971 -9.916668 -9.915296 -9.911377 -9.891485 -9.891273 -9.890127 -9.190837 -7.016595 -7.002993 -7.002400 -0.981526 -0.954191 -0.841380 -0.820699 -0.773017 -0.749549 -0.718138 -0.703091 -0.694248 -0.678216 -0.660304 -0.605258 -0.597040 -0.569309 -0.559894 -0.551029 -0.529707 -0.509269 -0.489262 -0.466490 -0.458108 -0.454377 -0.438039 -0.432759 -0.414345 -0.411647 -0.403549 -0.400467 -0.396998 -0.385141 -0.377410 -0.372837 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57.385913 57.383203 80.072380 105.843490 105.841605 561.924205 1.280326736430D+03 PT3875.400S Sat May 6 18:14:35 2017 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 Cl O O N 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 0.007383 -0.234010 -0.176508 -0.041340 -0.449691 -0.211554 -0.380785 -0.373403 -0.423663 -0.408457 -0.410701 -0.391349 0.035835 -0.401417 0.161009 0.255251 -0.355946 -0.349755 -0.229464 -0.155276 0.206545 0.248663 0.276846 0.220849 0.190072 0.177136 0.219564 0.208532 0.196864 0.196946 0.208798 0.195842 0.218245 0.253775 0.229940 0.224395 0.239038 0.281590 0.281019 0.259184 0.00000 -9.99067 -9.98304 -9.96592 -9.93283 -9.92968 -9.92859 -9.92748 -9.91931 -9.91897 -9.91667 -9.91530 -9.91138 -9.89148 -9.89127 -9.89013 -9.19084 -7.01659 -7.00299 -7.00240 -0.98153 -0.95419 -0.84138 -0.82070 -0.77302 -0.74955 -0.71814 -0.70309 -0.69425 -0.67822 -0.66030 -0.60526 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 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 0.74384 1.22402 0.97466 1.01027 1.08926 0.92914 1.78647 1.79988 1.80112 0.22861 0.22748 0.22782 0.71578 0.88732 0.89835 0.65180 0.90235 0.94754 1.13234 0.85935 0.94469 0.91232 1.15590 1.16135 1.10576 0.33166 0.35836 0.30158 1.13254 0.85915 0.97553 0.86948 1.34429 1.06144 0.95965 0.44126 0.21165 0.35330 1.15941 0.83085 0.82857 0.77377 0.89569 0.97223 1.13942 0.05852 0.12672 0.29287 1.17433 0.81412 0.72940 0.65913 0.81341 0.87529 0.94254 0.03289 0.09777 0.27465 1.17429 0.81396 0.72205 0.61038 0.86869 0.89419 0.87439 0.05034 0.09516 0.10125 1.17434 0.81420 0.73045 0.63159 0.92037 0.85916 0.84780 0.13262 0.10558 0.14531 1.17435 0.81419 0.73194 0.62559 0.81642 0.87308 0.93389 0.04089 0.13022 0.22042 1.17429 0.81423 0.72367 0.62530 0.85344 0.88311 0.92312 0.05394 0.15131 0.19787 1.17429 0.81422 0.72355 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-5.6348 6.3479 3.9253 1.8023 -3.0448 -159.5063 5.6372 41.5939 -25.9842 40.2054 1.5404 -29.1846 10.0972 2.5993 -14.2151 -10492.5816 -1260.8513 -800.3452 230.6796 100.8119 101.9190 -33.7911 95.9111 -30.8248 -1840.1439 -1866.8105 -324.6465 -56.5555 4.9058 48.9225 0 -1285.7680866 5.704E-9 1.883E-5 -0.5301579,-4.1893629,4.7195208,2.9183639,1.3399467,-2.2637079 C01 [X(C16H20Cl1N1O2)] -0.9201391 -0.4046593 0.2356433 @ 0.000033060 -0.000016078 -0.000007274 -0.000073909 -0.000022904 0.000024663 -0.000002143 0.000013528 0.000000935 0.000004104 -0.000034555 -0.000008607 0.000030465 0.000000555 -0.000004190 -0.000009408 0.000028647 -0.000027525 0.000001422 0.000014836 0.000013936 -0.000028920 0.000005683 -0.000000815 0.000009562 -0.000004733 -0.000006832 0.000014303 0.000012165 0.000000597 -0.000003374 0.000000090 0.000001766 -0.000026190 0.000000419 0.000028933 0.000014643 -0.000054916 -0.000001175 0.000056737 -0.000019691 -0.000008370 -0.000025199 0.000022125 -0.000000865 0.000077861 0.000049171 -0.000038001 -0.000003532 -0.000001112 0.000000728 -0.000015967 -0.000026389 0.000016942 0.000012122 -0.000023735 0.000006335 -0.000046853 0.000057737 0.000005343 -0.000005188 -0.000001924 0.000007972 -0.000000749 -0.000005029 -0.000005110 0.000000293 0.000000520 0.000010696 -0.000008275 -0.000002506 -0.000004295 0.000003347 -0.000003068 0.000003464 0.000003141 -0.000005348 0.000006281 0.000001628 -0.000005113 -0.000005808 -0.000001659 0.000002522 -0.000002416 -0.000003470 0.000001962 0.000008720 0.000001656 -0.000006380 0.000000583 -0.000004388 0.000002425 -0.000007031 0.000002692 -0.000003700 0.000006232 0.000003451 0.000000619 -0.000003280 -0.000000329 0.000008180 -0.000007811 0.000008478 0.000004002 -0.000004230 -0.000018370 0.000001773 -0.000000982 -0.000002022 0.000007331 0.000001005 0.000000656 -0.000002171 -0.000000008 0.000002846 0.000009536 -0.000000638 -0.000002522 -0.000004472 0.000000132 273.62969999999984 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000037743 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8932.inp" -scrdir="/scratch/" chk=000037743-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 000037743 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000067 0.055107 0.018608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.688973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.5570411107 248 572 248 78 78 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 40 40 40 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 0 273.62969999999984 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.151834 0.000000 6.855593 4.281421 0.000000 9.321898 4.997705 4.265662 0.000000 8.326618 4.409058 2.799314 1.482922 0.000000 6.965479 2.886290 2.452446 2.524185 1.546340 0.000000 9.201654 5.153319 5.103972 1.487324 2.473281 3.118863 0.000000 10.690219 6.424837 5.052979 1.487505 2.454729 3.824192 2.452691 0.000000 10.415225 6.150318 6.557758 2.501662 3.837222 4.462805 1.542257 2.928694 0.000000 11.788725 7.277681 6.515660 2.501042 3.824159 4.994814 2.930515 1.542082 2.529596 0.000000 11.726195 7.412815 7.153300 2.953672 4.359986 5.364853 2.542178 2.539776 1.544819 1.545458 0.000000 7.385430 2.522442 3.448808 2.973617 2.564539 1.556479 3.713188 4.220143 4.677048 5.097682 5.598252 0.000000 6.131208 3.067129 1.267446 3.868247 2.535854 1.536761 4.500758 4.969404 5.930551 6.302975 6.761792 2.559690 0.000000 6.383750 1.495629 3.942524 4.465365 3.925757 2.566733 5.008203 5.751036 5.936696 6.590645 7.002592 1.532925 2.917551 0.000000 4.641808 2.499507 2.409940 5.087511 3.888492 2.595760 5.446948 6.325536 6.837035 7.575240 7.867017 3.303230 1.501693 2.959638 0.000000 4.099230 1.401129 3.709113 5.473067 4.562951 3.056867 5.633500 6.858590 6.847630 7.914262 8.061358 3.286809 2.590035 2.459820 1.429249 0.000000 4.092416 3.760727 2.852842 6.216167 4.901526 3.834868 6.535479 7.351300 7.993824 8.692655 8.973401 4.691606 2.501868 4.318860 1.423785 2.446326 0.000000 2.780515 2.378793 4.881359 6.784816 5.902141 4.424625 6.779303 8.195055 7.947092 9.218390 9.245689 4.649597 3.871322 3.650965 2.473414 1.416225 2.824443 0.000000 2.792747 4.237933 4.257225 7.400340 6.167540 4.997230 7.552892 8.611798 8.962598 9.897195 10.056743 5.734271 3.810551 5.099730 2.473430 2.841491 1.404697 2.467571 0.000000 1.820442 3.667576 5.069781 7.609463 6.556210 5.198772 7.620632 8.949593 8.902930 10.096398 10.141553 5.683451 4.313189 4.801072 2.821468 2.425241 2.415371 1.402025 1.413849 0.000000 8.273016 4.967928 2.801959 2.166533 1.119485 2.182563 2.708814 2.858819 4.178605 4.281185 4.635212 3.525465 2.744481 4.737442 4.009107 4.856790 4.764798 6.085092 6.010743 6.544882 0.000000 8.829062 4.923397 2.594254 2.111033 1.104913 2.163029 3.405545 2.558482 4.609622 4.003547 4.874373 2.838942 2.738597 4.171386 4.223264 5.044212 5.156060 6.424488 6.508552 7.018759 1.779528 0.000000 6.512520 2.633738 3.208384 2.829559 2.191529 1.108594 2.855748 4.257608 4.192142 5.276718 5.325258 2.150271 2.131472 2.854982 2.664738 2.807217 3.868457 4.015760 4.826463 4.845968 2.521756 3.087308 0.000000 8.259540 4.273446 4.938736 2.122977 2.678316 2.731784 1.105518 3.405479 2.176762 3.928977 3.497575 3.302971 4.104845 4.365553 4.795784 4.782900 5.925140 5.841102 6.818427 6.741940 2.951905 3.724532 2.139030 0.000000 9.346403 5.796734 5.210477 2.156643 2.774103 3.602592 1.123397 2.749215 2.186483 3.360441 2.833274 4.528025 4.755123 5.790070 5.696557 6.047219 6.598706 7.123788 7.603820 7.798540 2.537575 3.705031 3.280069 1.792545 0.000000 10.887123 7.007456 5.168057 2.160882 2.765229 4.262735 2.750917 1.123016 3.353873 2.182360 2.823940 4.977249 5.229962 6.478675 6.587431 7.259593 7.452671 8.548214 8.711778 9.166408 2.713799 2.913741 4.610929 3.754400 2.569146 0.000000 10.903723 6.591042 4.828310 2.112525 2.631047 3.970971 3.398765 1.106013 3.928362 2.185857 3.502037 4.209258 4.931110 5.715390 6.371688 7.001619 7.373208 8.389630 8.699537 9.115788 3.170326 2.252132 4.650211 4.220592 3.744826 1.794453 0.000000 10.396973 5.826436 6.760150 2.774830 4.121513 4.502463 2.169259 3.347667 1.107429 2.814987 2.180290 4.343149 6.033310 5.506073 6.873910 6.718789 8.139890 7.819905 9.080055 8.900042 4.702832 4.816448 4.281449 2.474954 3.095440 4.045417 4.164233 0.000000 10.511003 6.556930 7.251189 3.449700 4.640276 5.130588 2.174986 3.924812 1.107006 3.499476 2.195976 5.439679 6.550721 6.566234 7.303354 7.216746 8.401443 8.181133 9.254311 9.115674 4.819761 5.518006 4.646857 2.508444 2.484313 4.161421 4.970160 1.787268 0.000000 12.768805 8.311093 7.187363 3.450200 4.623393 5.916361 3.928866 2.176091 3.499884 1.107046 2.197187 6.055990 7.126064 7.564872 8.466840 8.900459 9.523764 10.224360 10.772081 11.053520 4.974804 4.633829 6.268742 4.972907 4.172022 2.482442 2.521802 3.837391 4.357318 0.000000 11.826599 7.050078 6.711269 2.768360 4.102747 5.047113 3.342797 2.168087 2.812556 1.107444 2.181329 4.806683 6.409930 6.229981 7.634620 7.843573 8.851544 9.158369 10.038317 10.139755 4.792998 4.205377 5.386379 4.157105 4.045595 3.091895 2.483883 2.645051 3.836321 1.788303 0.000000 11.944895 7.953821 7.310885 3.382171 4.602079 5.735776 2.830917 2.826339 2.180796 2.181110 1.109859 6.229566 7.018499 7.649603 8.134703 8.446606 9.118404 9.596919 10.198284 10.377817 4.611767 5.141726 5.647303 3.837030 2.664626 2.651821 3.838293 3.093331 2.499529 2.501788 3.094196 0.000000 12.590676 8.171574 8.197014 3.950244 5.398424 6.322662 3.506358 3.504864 2.193622 2.194425 1.106349 6.391384 7.764256 7.742123 8.831752 8.925928 9.982142 10.082756 11.035696 11.043542 5.730205 5.877830 6.252637 4.343057 3.848199 3.838864 4.350994 2.503158 2.559877 2.560240 2.506812 1.781417 0.000000 7.994487 2.963304 4.394251 2.673865 2.837770 2.164925 3.188639 3.947667 3.868522 4.529625 4.875737 1.102681 3.483696 2.194397 4.180049 3.962175 5.585575 5.230700 6.554386 6.370962 3.825277 3.293262 2.398087 2.779841 4.171837 4.807743 4.119580 3.375659 4.617277 5.557012 4.141844 5.618441 5.563645 0.000000 8.163151 3.442298 3.465492 3.130926 2.716945 2.190262 4.215726 4.067313 5.098381 4.968467 5.757524 1.107872 2.934471 2.158210 3.901835 4.103539 5.192183 5.480892 6.337891 6.428208 3.765931 2.551201 3.067321 4.059770 5.019969 4.896077 3.774985 4.746551 5.997746 5.807011 4.593790 6.419871 6.531711 1.775357 0.000000 6.231821 2.114455 3.615245 5.081612 4.300115 2.996213 5.799570 6.254793 6.830491 7.229066 7.790955 2.193710 2.815879 1.107825 2.773756 2.554730 3.957489 3.682464 4.766826 4.630308 5.051629 4.317995 3.499308 5.236681 6.497769 6.932893 6.057000 6.456480 7.514303 8.131473 6.889385 8.394549 8.577881 3.096107 2.406135 0.000000 6.926369 2.059289 5.009129 5.022363 4.744051 3.502902 5.510705 6.265955 6.199932 6.895739 7.283707 2.193104 4.013294 1.102277 4.000407 3.275441 5.327170 4.243556 5.980642 5.502063 5.640745 4.975080 3.702794 4.862143 6.410592 7.104979 6.230047 5.587851 6.812306 7.880088 6.378540 8.045443 7.897080 2.435200 2.655044 1.801988 0.000000 4.969008 4.646197 2.491345 6.299789 4.881490 4.108376 6.734899 7.266639 8.246886 8.699072 9.074695 5.118549 2.649522 4.982268 2.158747 3.427337 1.094971 3.919108 2.176964 3.419351 4.600454 4.988264 4.310847 6.280472 6.683048 7.252553 7.211733 8.488440 8.707329 9.436831 8.942160 9.133781 10.126794 6.055577 5.457098 4.541579 6.040199 0.000000 2.934329 2.564492 5.838559 7.290972 6.577902 5.069054 7.182323 8.745380 8.200364 9.637036 9.579229 5.060044 4.751883 3.920987 3.455580 2.169581 3.916456 1.092567 3.463290 2.187614 6.847867 7.150946 4.569794 6.173792 7.614263 9.174219 8.986227 7.968032 8.365184 10.683152 9.497096 9.999699 10.334525 5.480625 5.941150 4.098727 4.249194 5.011040 0.000000 2.925132 5.329826 4.920008 8.291065 7.006235 5.946775 8.438220 9.437775 9.880139 10.771362 10.932277 6.762651 4.679722 6.164396 3.467013 3.934234 2.182771 3.452989 1.092818 2.184178 6.737403 7.301294 5.795623 7.743683 8.392398 9.450587 9.508895 10.059952 10.147432 11.606663 10.969386 11.002683 11.935634 7.602960 7.315690 5.767936 7.049613 2.530989 4.362752 0.000000 C16H20ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:11,9,10,19,17,12,7,8,14,18,5,6,20,15,16,13,1,4,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,10.3,13.3,14.3,15.3,16.3,19.1/rA:40ClOO1NCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s7;s8;s9s10;s6;s3s6;s2s12;s13;s2s15;s15;s16;s17;s1s18s19;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7563576 0.1203559 0.1159664 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67640 LenC2= 11577 LenP2D= 36793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.57D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1285.40541912474 -1284.81194091275 0.593478211993 -1285.16274327356 -0.350802360819 -1285.54125999078 -0.378516717213 -1285.74833185973 -0.207071868955 -1285.75458119047 -0.006249330742 -1285.76580725318 -0.011226062708 -1285.76757681242 -0.001769559239 -1285.76764328786 -0.000066475434 -1285.76764986630 -0.000006578448 -1285.76809427690 -0.000444410598 -1285.76809496357 -0.000000686671 -1285.76809467047 0.000000293106 -1285.76809543139 -0.000000760918 -1285.76809545914 -0.000000027759 -1285.76809546205 -0.000000002904 -1285.76809546259 -0.000000000543 -1285.76809546263 -0.000000000035 -1285.76809546265 -0.000000000023 -1285.76809546 19 1.280326742411e+03 -6.296848727281e+03 2.090196848296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.04D+02 1.18D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.43D+02 2.16D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.55D-01 1.31D-01. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.10D-04 2.84D-03. 76 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 9.14D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.98D-12 3.10D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.46D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 563 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.574 -15.864 175.895 -25.771 -11.078 140.751 410.277 -49.871 373.537 -60.655 -38.019 245.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3616.600S Sat May 6 18:29:46 2017 -100.71183 -18.80561 -18.75935 -13.98796 -9.99541 -9.99067 -9.98304 -9.96592 -9.93283 -9.92968 -9.92859 -9.92748 -9.91931 -9.91897 -9.91667 -9.91530 -9.91137 -9.89149 -9.89127 -9.89013 -9.19084 -7.01660 -7.00300 -7.00240 -0.98153 -0.95419 -0.84138 -0.82070 -0.77302 -0.74955 -0.71814 -0.70309 -0.69425 -0.67822 -0.66030 -0.60526 -0.59704 -0.56931 -0.55989 -0.55103 -0.52971 -0.50927 -0.48926 -0.46649 -0.45811 -0.45438 -0.43804 -0.43276 -0.41434 -0.41165 -0.40355 -0.40047 -0.39700 -0.38514 -0.37741 -0.37284 -0.36761 -0.36193 -0.35583 -0.35091 -0.34603 -0.34101 -0.33137 -0.32852 -0.31336 -0.30437 -0.30160 -0.29914 -0.28878 -0.28126 -0.27699 -0.27271 -0.27063 -0.26911 -0.23566 -0.21816 -0.20850 -0.16552 -0.09929 -0.05517 -0.02708 -0.02171 0.03333 0.07349 0.08087 0.08950 0.09159 0.09766 0.10191 0.10414 0.10854 0.11461 0.12127 0.12696 0.13353 0.13413 0.14000 0.14790 0.15202 0.15388 0.15782 0.16162 0.16975 0.17183 0.17881 0.18121 0.18702 0.19621 0.19745 0.20262 0.20712 0.21320 0.22016 0.22739 0.22927 0.23302 0.23888 0.24650 0.25436 0.26081 0.26568 0.27281 0.28170 0.28305 0.29076 0.29676 0.29935 0.30246 0.31156 0.31954 0.32437 0.33083 0.33755 0.34311 0.34802 0.35289 0.36026 0.36344 0.36838 0.37360 0.37667 0.38988 0.39434 0.40473 0.41096 0.41779 0.42412 0.42991 0.43319 0.44138 0.44496 0.45717 0.46330 0.47153 0.47637 0.49132 0.49924 0.50596 0.51351 0.52203 0.53875 0.54870 0.55615 0.57512 0.58385 0.58840 0.60713 0.62004 0.63448 0.66617 0.68309 0.68667 0.69539 0.74201 0.75385 0.77122 0.79342 0.79957 0.83327 0.83779 0.84505 0.85337 0.85963 0.87747 0.89371 0.89840 0.92988 0.93499 0.95258 0.95747 0.97902 0.98406 0.99032 1.00257 1.01078 1.02562 1.03847 1.04472 1.06044 1.09051 1.09950 1.10795 1.12172 1.12715 1.13936 1.14225 1.15501 1.16869 1.18111 1.19347 1.20450 1.21250 1.22062 1.24498 1.26930 1.29954 1.37807 1.41391 1.41915 1.45828 1.49212 1.60419 1.68046 1.78116 5.86659 5.90022 5.90179 8.80208 22.29518 22.46461 22.49485 22.51378 22.55890 22.56297 22.58722 22.59235 22.62087 22.65162 22.66957 22.67408 22.67548 22.68371 22.69374 22.75984 31.56314 41.53829 41.55322 217.70403 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 Cl O O N 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 -0.045697 -0.263327 -0.208278 -0.077950 -0.413652 -0.204525 -0.361355 -0.361169 -0.400558 -0.394146 -0.398064 -0.380929 0.059869 -0.364968 0.160562 0.235610 -0.347933 -0.340240 -0.249670 -0.084520 0.201854 0.238320 0.265789 0.210731 0.176424 0.169907 0.214064 0.201664 0.194509 0.193666 0.201906 0.190640 0.214635 0.256438 0.220746 0.224476 0.237778 0.281961 0.283404 0.262029 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 Cl O O N C C C C C C C C C C C C C C C C -0.045697 -0.263327 -0.208278 -0.077950 0.026521 0.061264 0.025799 0.022802 -0.004385 0.001426 0.007211 0.096256 0.059869 0.097286 0.160562 0.235610 -0.065972 -0.056837 0.012359 -0.084520 0.00000 -9.13090468e-01 -4.16300005e-01 2.42602106e-01 2.72574258e+02 -1.58637103e+01 1.75895223e+02 -2.57705984e+01 -1.10778095e+01 1.40750781e+02 -6.5496 0.0004 0.0012 0.0018 2.3737 7.4891 30.7144 38.5967 47.4329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7803 37.6811 47.3925 66.9825 88.1136 115.0682 136.3129 160.1555 178.6304 184.9751 229.1522 234.1374 271.6240 279.5399 293.3237 314.7370 327.9210 356.6489 367.3080 386.3172 437.0144 448.1535 453.1577 475.0987 513.1800 546.9320 562.2074 590.9750 608.0097 660.9685 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