Gaussian 09 GINC-KIMIK2107 CBGUSER 000032729 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.5422999999998 0 1 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7780.inp" -scrdir="/scratch/" chk=000032729.chk nprocshared=8 mem=21GB #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 000032729 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 22 22 22 9 11 13 13 16 13 19 16 19 21 10 12 23 14 24 25 15 26 27 28 29 30 31 32 33 21 34 35 17 18 36 37 20 38 39 22 40 41 42 1.8107 1.8086 1.8099 1.4482 1.4617 1.3996 1.3483 1.3428 1.3481 1.3429 1.3427 1.3427 1.1603 1.5334 1.5252 1.0976 1.5235 1.0918 1.0986 1.525 1.098 1.0986 1.0957 1.0928 1.0968 1.0947 1.0949 1.0941 1.4706 1.0964 1.0964 1.4907 1.5355 1.097 1.0971 1.5203 1.097 1.097 1.4906 1.0946 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 13 13 16 4 4 4 10 10 12 9 9 9 14 14 24 4 4 4 15 15 26 9 9 9 28 28 29 4 4 5 10 10 10 31 31 32 11 11 11 21 21 34 5 5 7 16 16 16 18 18 36 17 17 17 20 20 38 6 6 7 18 18 18 40 40 41 1 1 1 2 2 3 4 4 4 5 6 7 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 11 13 13 16 19 19 10 12 23 12 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 5 6 6 31 32 33 32 33 33 21 34 35 34 35 35 7 17 17 18 36 37 36 37 37 20 38 39 38 39 39 7 22 22 40 41 42 41 42 42 2 3 19 3 19 19 118.4159 121.2768 120.3043 113.8184 113.8247 113.3701 110.245 108.6321 110.3581 110.9427 108.8456 107.7874 112.6741 115.0416 107.4922 109.1359 107.3438 104.5493 110.8862 111.5522 109.6276 110.8926 109.2769 104.3901 111.6659 114.7037 109.1538 108.2399 107.0626 105.5835 117.1356 117.1417 125.7227 111.0929 109.9831 111.6938 107.8525 108.4884 107.5863 111.9488 109.8624 110.1072 109.1634 109.1869 106.412 126.6355 116.6786 116.6859 112.2805 109.3298 109.2212 109.6695 109.6978 106.4711 111.9824 109.8595 109.8162 109.0779 109.2357 106.7239 126.6285 116.6804 116.6912 110.9646 110.9408 110.2842 108.322 108.115 108.1118 105.5617 107.8632 110.836 105.7729 115.7495 110.6155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 21 21 15 15 2 2 -1 -2 180.0323 estimate D2E/DX2|estimate D2E/DX2 179.8928 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 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 16 16 13 13 19 19 13 13 19 19 16 16 4 4 4 12 12 12 23 23 23 4 4 4 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 7 7 7 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 13 13 19 19 16 16 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 10 12 23 10 12 23 15 26 27 15 26 27 5 6 5 6 4 6 7 17 4 5 7 22 5 17 6 22 14 24 25 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 21 34 35 21 34 35 21 34 35 18 36 37 18 36 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 1 2 3 1 2 3 119.4457 -118.7923 -0.8248 -59.9278 61.8343 179.8017 90.9766 -144.8912 -29.7694 -89.6437 34.4886 149.6103 -0.633 179.3539 -179.9948 -0.0078 -179.9826 0.0317 -0.0231 179.9842 179.9785 -0.0358 0.0324 -179.9758 0.0199 -179.9875 -0.0249 179.9832 -59.6038 66.3625 -177.6641 -179.9861 -54.0198 61.9536 61.573 -172.4606 -56.4872 45.6084 -77.9969 163.7858 166.9434 43.3381 -74.8792 -73.9776 162.4172 44.1999 -53.3987 -172.7326 67.8829 177.5126 58.1787 -61.2058 64.7487 -54.5852 -173.9697 -179.7238 -58.2653 58.6174 55.7688 177.2273 -65.89 -58.7703 62.6882 179.5708 89.9953 -31.9566 -148.0929 -89.9981 148.0499 31.9137 178.5789 57.2083 -59.8802 -59.6628 178.9667 61.8781 56.9389 -64.4316 178.4798 -60.2994 60.1699 179.9256 61.5204 -178.0103 -58.2546 177.8265 -61.7042 58.0514 -119.9992 0.1505 120.4079 59.9935 -179.8568 -59.5994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83140 LenC2= 14422 LenP2D= 43575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.31D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00186 0.00297 0.00326 0.00345 0.00429 0.00473 0.00521 0.00827 0.01095 0.01183 0.01791 0.02212 0.02421 0.02437 0.02476 0.02815 0.03501 0.03748 0.04241 0.04419 0.04487 0.04799 0.04890 0.04903 0.05201 0.05377 0.05459 0.05501 0.05557 0.05576 0.05590 0.05609 0.05627 0.05788 0.06025 0.06251 0.07124 0.08145 0.08414 0.08642 0.09309 0.09412 0.10866 0.11809 0.12077 0.12322 0.12731 0.12761 0.15667 0.15800 0.15943 0.15999 0.16001 0.16004 0.16013 0.16039 0.16056 0.16195 0.16416 0.18307 0.20732 0.21428 0.21884 0.22120 0.22258 0.23283 0.23858 0.24095 0.24863 0.24915 0.24987 0.25045 0.25094 0.25156 0.25291 0.25484 0.26034 0.27845 0.28254 0.28650 0.29250 0.29696 0.30028 0.30339 0.31623 0.33067 0.33655 0.33847 0.33859 0.33919 0.33954 0.33991 0.34021 0.34027 0.34083 0.34107 0.34143 0.34179 0.34200 0.34261 0.34275 0.34285 0.34316 0.34342 0.34449 0.34497 0.34831 0.35705 0.35938 0.37289 0.46413 0.49991 0.51870 0.52508 0.55308 0.56399 0.57591 0.58608 1.24526 RFO step: Lambda=-1.48986010D-08. 1 2 0.00077065 0.00000049 0.00000031 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 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 3.53456 3.49507 3.51453 2.84540 2.79924 2.58960 2.61111 2.57434 2.62698 2.54610 2.60343 2.57212 2.25519 2.93327 2.92080 2.09433 2.91456 2.08590 2.09428 2.94772 2.08188 2.08302 2.08837 2.08088 2.08825 2.09203 2.08749 2.08926 2.77937 2.09039 2.08859 2.84459 2.94283 2.08513 2.08992 2.91434 2.09017 2.09315 2.90360 2.08996 2.09034 2.08825 2.06856 2.14830 2.06625 2.02516 2.00743 2.00022 1.96072 1.96252 1.81294 1.96232 1.87446 1.88050 1.98438 1.89533 1.86562 1.93112 1.91381 1.86902 1.95141 1.90972 1.88640 1.89244 1.92423 1.89905 1.94239 1.93398 1.90672 1.89882 1.88484 1.89587 2.09658 2.03531 2.15129 1.94685 1.93397 1.94324 1.87686 1.88422 1.87567 1.94922 1.92552 1.89055 1.90050 1.90874 1.88831 2.17308 2.06865 2.04111 1.94602 1.90426 1.89570 1.92168 1.89297 1.90255 1.95122 1.89503 1.90399 1.92367 1.91844 1.86947 2.20906 2.05616 2.01789 1.93763 1.94278 1.93651 1.88183 1.88119 1.88136 1.89530 1.89950 1.88722 1.89459 1.96793 1.91819 3.14540 3.16334 1.96699 -2.08157 -0.05330 -1.18734 1.04728 3.07555 1.69943 -2.48695 -0.42152 -1.43003 0.66677 2.73221 0.08251 -3.05949 -3.07180 0.06937 3.13171 -0.00943 -0.00372 -3.11599 -3.12436 0.01680 -0.01238 3.11589 0.00795 3.12064 0.00075 -3.12777 -1.00194 1.15591 -3.11624 3.04652 -1.07881 0.93222 0.98087 3.13872 -1.13343 0.91809 -1.19722 2.99781 -3.13131 1.03656 -1.05160 -1.06922 3.09865 1.01049 -1.03219 -3.12265 1.07395 3.11274 1.02227 -1.06431 1.05496 -1.03551 -3.12209 -3.03217 -0.91593 1.14796 1.14412 -3.02282 -0.95894 -0.93320 1.18304 -3.03626 1.83919 -0.28716 -2.35907 -1.27530 2.88153 0.80963 3.09931 0.97336 -1.05840 -1.06763 3.08960 1.05785 1.01277 -1.11318 3.13825 -1.05613 1.04037 3.13553 1.05325 -3.13343 -1.03827 3.10991 -1.07677 1.01839 -1.96248 0.13323 2.24946 1.16725 -3.02023 -0.90399 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 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 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0.00011 0.00011 0.00011 0.00012 0.00013 0.00012 0.00018 0.00019 0.00018 0.00013 0.00013 0.00012 0.00009 0.00009 0.00008 0.00011 0.00012 0.00010 0.00079 0.00074 0.00085 0.00078 0.00072 0.00083 0.00005 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00006 -0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00005 -0.00003 -0.00007 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00015 0.00007 0.00004 -0.00006 -0.00001 0.00012 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00001 0.00003 0.00004 0.00002 -0.00008 -0.00011 -0.00009 -0.00015 -0.00011 -0.00010 -0.00016 0.00042 0.00041 0.00040 0.00042 0.00042 0.00041 0.00008 0.00014 0.00008 0.00014 -0.00016 -0.00023 0.00008 -0.00016 0.00018 0.00024 -0.00012 -0.00012 0.00003 0.00027 -0.00001 -0.00001 0.00008 0.00012 0.00013 0.00008 0.00013 0.00013 0.00009 0.00014 0.00014 0.00037 0.00030 0.00035 0.00042 0.00034 0.00039 0.00044 0.00037 0.00042 -0.00005 -0.00004 -0.00003 -0.00011 -0.00010 -0.00009 -0.00007 -0.00006 -0.00005 -0.00002 0.00003 -0.00003 -0.00005 0.00000 -0.00006 0.00000 0.00005 -0.00002 -0.00129 -0.00116 -0.00136 -0.00150 -0.00138 -0.00158 0.00012 0.00017 0.00014 0.00007 0.00012 0.00009 0.00017 0.00022 0.00019 0.00026 0.00027 0.00027 0.00023 0.00025 0.00024 0.00023 0.00025 0.00025 0.00031 0.00028 0.00035 0.00031 0.00028 0.00035 3.53462 3.49510 3.51448 2.84541 2.79924 2.58964 2.61108 2.57436 2.62700 2.54612 2.60341 2.57210 2.25520 2.93324 2.92080 2.09433 2.91457 2.08590 2.09429 2.94771 2.08189 2.08302 2.08836 2.08088 2.08826 2.09203 2.08749 2.08926 2.77934 2.09040 2.08860 2.84456 2.94286 2.08512 2.08989 2.91435 2.09018 2.09315 2.90359 2.08996 2.09034 2.08825 2.06857 2.14830 2.06625 2.02516 2.00745 2.00023 1.96078 1.96248 1.81291 1.96233 1.87449 1.88047 1.98444 1.89535 1.86561 1.93112 1.91375 1.86902 1.95140 1.90976 1.88641 1.89242 1.92424 1.89902 1.94240 1.93400 1.90670 1.89887 1.88483 1.89583 2.09660 2.03530 2.15128 1.94684 1.93393 1.94327 1.87687 1.88422 1.87566 1.94927 1.92548 1.89047 1.90052 1.90876 1.88831 2.17309 2.06868 2.04108 1.94587 1.90434 1.89574 1.92162 1.89296 1.90267 1.95123 1.89503 1.90400 1.92363 1.91844 1.86949 2.20904 2.05620 2.01788 1.93761 1.94279 1.93648 1.88184 1.88121 1.88136 1.89530 1.89948 1.88715 1.89460 1.96796 1.91823 3.14542 3.16327 1.96689 -2.08166 -0.05345 -1.18745 1.04719 3.07540 1.69985 -2.48654 -0.42112 -1.42960 0.66720 2.73261 0.08260 -3.05935 -3.07173 0.06951 3.13155 -0.00966 -0.00364 -3.11615 -3.12418 0.01704 -0.01250 3.11577 0.00798 3.12091 0.00074 -3.12779 -1.00186 1.15604 -3.11612 3.04660 -1.07869 0.93235 0.98096 3.13886 -1.13329 0.91847 -1.19692 2.99815 -3.13089 1.03690 -1.05120 -1.06878 3.09902 1.01091 -1.03224 -3.12269 1.07392 3.11263 1.02217 -1.06440 1.05489 -1.03557 -3.12214 -3.03219 -0.91590 1.14793 1.14407 -3.02282 -0.95900 -0.93320 1.18309 -3.03627 1.83790 -0.28832 -2.36044 -1.27680 2.88016 0.80804 3.09943 0.97353 -1.05826 -1.06756 3.08972 1.05793 1.01294 -1.11296 3.13843 -1.05588 1.04064 3.13580 1.05348 -3.13318 -1.03803 3.11015 -1.07652 1.01863 -1.96217 0.13351 2.24981 1.16756 -3.01995 -0.90365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.003268 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.514498e-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 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 20 22 22 22 9 11 13 13 16 13 19 16 19 21 10 12 23 14 24 25 15 26 27 28 29 30 31 32 33 21 34 35 17 18 36 37 20 38 39 22 40 41 42 1.8704 1.8495 1.8598 1.5057 1.4813 1.3704 1.3817 1.3623 1.3901 1.3473 1.3777 1.3611 1.1934 1.5522 1.5456 1.1083 1.5423 1.1038 1.1082 1.5599 1.1017 1.1023 1.1051 1.1012 1.1051 1.1071 1.1047 1.1056 1.4708 1.1062 1.1052 1.5053 1.5573 1.1034 1.1059 1.5422 1.1061 1.1076 1.5365 1.106 1.1062 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 13 13 16 4 4 4 10 10 12 9 9 9 14 14 24 4 4 4 15 15 26 9 9 9 28 28 29 4 4 5 10 10 10 31 31 32 11 11 11 21 21 34 5 5 7 16 16 16 18 18 36 17 17 17 20 20 38 6 6 7 18 18 18 40 40 41 1 1 1 2 2 3 4 4 4 5 6 7 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 11 13 13 16 19 19 10 12 23 12 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 5 6 6 31 32 33 32 33 33 21 34 35 34 35 35 7 17 17 18 36 37 36 37 37 20 38 39 38 39 39 7 22 22 40 41 42 41 42 42 2 3 19 3 19 19 118.52 123.0885 118.3876 116.0329 115.0175 114.6042 112.341 112.444 103.874 112.4328 107.3989 107.7445 113.6967 108.5947 106.8924 110.6452 109.6531 107.0869 111.8074 109.4191 108.0829 108.4286 110.2504 108.8078 111.2909 110.809 109.2473 108.7943 107.9935 108.6252 120.1252 116.6147 123.2601 111.5461 110.8083 111.3393 107.536 107.9579 107.4678 111.6819 110.324 108.3204 108.8904 109.3626 108.1922 124.5083 118.5248 116.9469 111.4989 109.1063 108.6157 110.1044 108.4592 109.0081 111.7969 108.5771 109.0905 110.2182 109.9183 107.1125 126.57 117.8095 115.6165 111.0179 111.3129 110.9536 107.821 107.7845 107.794 108.5928 108.8334 108.13 108.5518 112.754 109.9041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 21 15 2 -1 180.2181 -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 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 16 16 13 13 19 19 13 13 19 19 16 16 4 4 4 12 12 12 23 23 23 4 4 4 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 7 7 7 16 16 16 36 36 36 37 37 37 17 17 17 38 38 38 39 39 39 6 6 6 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 16 16 13 13 19 19 16 16 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 10 12 23 10 12 23 15 26 27 15 26 27 5 6 5 6 4 6 7 17 4 5 7 22 5 17 6 22 14 24 25 14 24 25 14 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 21 34 35 21 34 35 21 34 35 18 36 37 18 36 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 1 2 3 1 2 112.7003 -119.2652 -3.0538 -68.0296 60.0049 176.2163 97.3704 -142.4918 -24.1512 -81.9345 38.2033 156.5439 4.7277 -175.2961 -176.0013 3.9749 179.434 -0.5405 -0.2133 -178.5331 -179.0127 0.9627 -0.7096 178.5272 0.4555 178.7995 0.043 -179.2083 -57.407 66.2288 -178.5476 174.5527 -61.8115 53.412 56.1998 179.8356 -64.9409 52.6028 -68.5956 171.7618 -179.4111 59.3905 -60.2521 -61.2619 177.5397 57.8971 -59.1399 -178.9149 61.5329 178.3467 58.5717 -60.9805 60.4445 -59.3305 -178.8828 -173.7306 -52.4789 65.7731 65.5533 -173.1949 -54.943 -53.4684 67.7834 -173.9647 105.3778 -16.4533 -135.165 -73.0691 165.0998 46.3881 177.5773 55.7693 -60.6418 -61.1708 177.0213 60.6101 58.0274 -63.7806 179.8083 -60.5121 59.609 179.6525 60.3467 -179.5323 -59.4887 178.1848 -61.6942 58.3494 -112.4418 7.6335 128.8848 66.8784 -173.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.5422999999998 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882161 0.000000 2.926575 2.885594 0.000000 5.934433 4.977210 5.933444 0.000000 5.104568 5.218163 5.098569 2.344795 0.000000 3.718709 2.911162 3.718180 2.344667 2.399501 0.000000 3.125386 4.036490 3.116191 4.092618 2.399513 2.399578 0.000000 8.183198 5.620609 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3.537113 4.691880 5.506445 6.771504 5.293083 7.825439 4.825853 6.595492 2.519714 3.828081 3.747549 4.574736 3.895138 0.000000 7.503384 7.044068 7.043494 2.873872 2.474237 4.246397 4.679761 7.221734 2.193341 2.830300 4.216011 1.101157 2.975131 4.296863 4.646815 3.548517 4.035332 5.233496 4.871661 6.165934 6.060517 6.352019 3.085190 2.626784 3.065154 4.977192 4.601783 1.793862 0.000000 8.935489 8.183133 8.602359 3.474625 4.023125 5.457823 6.337588 7.143860 2.176270 2.814719 4.492622 1.105055 4.176859 4.220479 4.893654 5.241732 5.744218 6.807319 6.337315 7.683960 6.097842 7.776790 2.466605 3.184386 2.507563 5.453950 4.472298 1.787995 1.791913 0.000000 8.055869 7.662570 9.154184 3.415135 4.857858 5.328895 6.807206 6.388624 2.863200 2.204185 3.635035 4.267477 4.405248 1.107055 5.022503 6.066117 6.925403 7.221860 6.408413 8.406641 5.674702 7.591792 2.598153 3.117703 2.545437 3.989859 2.959082 4.965746 4.839951 4.404327 0.000000 7.816267 8.092842 9.173936 4.073591 4.620221 5.601884 6.483356 7.862163 3.545077 2.193050 4.721264 4.761679 4.606507 1.104651 6.203338 5.624518 6.184835 6.164846 6.393169 7.199523 7.053516 7.644999 3.786275 2.534063 2.525965 4.888871 4.360616 5.684181 4.967635 4.895876 1.784029 0.000000 6.363471 6.365477 7.707676 2.759401 3.710620 4.037330 5.309354 6.388626 2.877905 2.200471 3.190254 4.331934 3.271500 1.105591 4.736916 4.716663 5.651807 5.799961 4.942199 7.102835 5.562368 6.085956 3.165962 2.557748 3.109514 3.167244 3.024412 5.031477 4.579121 4.829251 1.789591 1.782070 0.000000 7.363607 5.337088 6.779366 2.729744 4.623832 3.822821 5.871779 3.200763 3.252226 4.754472 2.203512 3.482596 3.565162 5.291059 1.106187 5.635397 6.916787 8.044591 5.021112 9.378109 2.107209 5.858382 2.981860 5.286082 5.309814 3.094577 2.596671 2.775221 4.196521 4.214230 5.161894 6.387542 5.136470 0.000000 5.800241 3.566051 5.182413 2.801358 4.249325 2.614872 4.763868 3.210272 3.981815 5.305394 2.176821 4.382080 3.020046 5.676449 1.105237 4.928143 6.356472 7.399614 3.684028 8.821475 2.112496 4.230804 4.066808 5.580023 6.120440 2.453764 3.093057 3.820186 4.748019 5.348927 5.767554 6.733379 5.184892 1.791257 0.000000 6.363622 7.241882 6.156346 4.824069 2.541912 4.740557 3.357680 9.516144 4.827702 4.628560 6.238779 4.456248 3.913185 5.690807 6.902029 2.137927 1.103402 2.196336 4.434619 2.826532 8.342843 5.788016 5.931292 3.624924 5.094626 6.473966 6.884337 5.056779 3.414068 5.038545 6.670766 5.916018 5.628125 6.860935 6.585948 0.000000 5.517424 6.635457 4.906116 5.589008 3.256484 4.717541 2.644723 9.817478 5.995810 6.041355 6.826506 5.655162 4.387868 6.961755 7.282617 2.133508 1.105938 2.176891 3.947387 2.776869 8.672147 4.972667 7.082722 5.092195 6.667803 6.882371 7.664444 5.999253 4.648020 6.412070 7.934447 7.271162 6.662448 7.372783 6.706624 1.798749 0.000000 4.438776 6.516697 5.258337 5.971291 3.839747 4.872558 2.823252 10.176294 6.550403 6.183125 7.048811 6.776382 4.754591 6.586057 7.883132 2.732554 2.178530 1.106069 3.995005 2.186503 9.126690 4.780764 7.597725 5.193763 6.961012 6.778183 7.800875 7.320233 5.932518 7.549036 7.645360 6.654752 6.071734 8.258600 7.387299 3.095454 2.516875 0.000000 5.488388 7.184935 6.469751 5.329616 3.313979 4.956096 3.538083 9.954530 5.564294 4.871552 6.550571 5.867237 4.385073 5.286508 7.599500 2.779684 2.186393 1.107648 4.527196 2.183844 8.882358 5.666943 6.601923 3.822552 5.524998 6.432303 7.105816 6.624395 5.071998 6.472886 6.387038 5.193984 4.980507 7.869604 7.341234 2.527717 3.089314 1.780804 0.000000 6.744134 8.629959 6.797098 7.625907 5.258759 6.847101 4.648753 12.097613 7.865388 7.459598 8.905969 7.649066 6.481984 8.195422 9.603039 4.211952 2.832457 2.196589 5.996012 1.105962 10.971610 6.837252 8.970914 6.373582 7.962950 8.855853 9.632106 8.209197 6.613987 8.223962 9.274114 8.167981 7.947919 9.744811 9.100586 3.202146 2.588678 2.543698 3.108746 0.000000 7.483912 9.145923 7.772016 7.127969 4.880492 6.904013 5.113071 11.906640 7.055794 6.407087 8.512078 6.842685 6.210453 7.189870 9.364663 4.237193 2.829848 2.200466 6.361984 1.106163 10.763423 7.485305 8.135591 5.308458 6.734292 8.591798 9.073326 7.580911 5.839280 7.233460 8.264046 7.027855 7.148452 9.407959 9.056645 2.641219 3.138445 3.113026 2.553141 1.787613 0.000000 6.878589 9.043355 7.658769 7.773135 5.571415 7.171730 5.221066 12.361032 7.948079 7.229937 9.018743 8.008949 6.739817 7.701978 9.964199 4.718700 3.531064 2.195090 6.444694 1.105054 11.275884 7.314674 9.013314 6.140981 7.719972 8.880366 9.616288 8.735641 7.070237 8.518604 8.808531 7.459012 7.458255 10.193278 9.591284 3.835840 3.794126 2.536796 2.525787 1.786302 1.786573 0.000000 0.2060107 0.1806597 0.1108820 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= 270 270 270 270 271 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83140 LenC2= 14327 LenP2D= 43033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.49D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2197.56733900025 -2197.25040728358 0.316931716667 -2197.75254237965 -0.502135096063 -2197.95063884819 -0.198096468543 -2198.00783087720 -0.057192029008 -2198.02049460143 -0.012663724234 -2198.02184295756 -0.001348356127 -2198.02234798479 -0.000505027229 -2198.02241923442 -0.000071249632 -2198.02242299700 -0.000003762581 -2198.02247340427 -0.000050407266 -2198.02247205846 0.000001345809 -2198.02247402589 -0.000001967432 -2198.02247416102 -0.000000135135 -2198.02247424073 -0.000000079703 -2198.02247424755 -0.000000006819 -2198.02247424761 -0.000000000067 -2198.02247424759 0.000000000021 -2198.02247424766 -0.000000000066 -2198.02247425 19 2.191612090300e+03 -9.846424147593e+03 3.124289549528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 2818572288 MDV= 1999377026 LenX= 1999377026 LenY= 1999295929 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07738442e+00 2.47372046e+00 3.07924481e-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 42 17 17 17 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 -0.020727229 -0.000637035 -0.019542836 0.025143364 0.001574736 -0.005231851 -0.010196640 -0.007940372 0.025553752 -0.005807944 -0.034712511 -0.011317748 -0.011748393 0.001864176 0.003125582 0.004364936 -0.020002217 -0.001786131 -0.006668638 -0.018439947 -0.001848605 0.064695122 -0.028914928 -0.018725997 -0.029602398 0.009090034 0.012578066 0.004105322 0.020864228 -0.010871789 -0.000512499 -0.001392103 -0.014996017 0.003567768 0.019066894 0.016431439 0.049291893 0.039421179 -0.007325120 -0.001090028 0.000468090 -0.004007954 0.009609518 -0.006601312 0.006099289 -0.027464509 0.020777995 0.012906177 -0.003876845 0.001517693 0.008196046 0.000476972 -0.001194624 -0.004199672 0.015854583 -0.002395156 -0.005725246 -0.003100424 0.001743013 -0.000005117 -0.063109900 0.028515537 0.020496191 0.002777256 -0.018123072 -0.003417251 0.005955567 -0.004035991 -0.004401443 -0.001507578 -0.007356954 0.007677002 0.001902904 0.007689095 0.003492411 -0.004550030 -0.005544741 0.002946128 0.000019627 0.006471796 -0.000309791 0.003705197 -0.003654534 0.003799205 -0.003733292 -0.005091004 -0.004208815 0.002974631 0.007039199 0.002531225 0.007282651 0.001710059 -0.003194285 -0.003108456 0.002768474 -0.005493427 0.000363463 -0.007062942 -0.002478132 0.002537720 0.005167085 0.003735225 -0.002945359 -0.005546598 0.001285339 0.002008302 0.005971021 0.000964057 -0.003115316 -0.005432841 -0.000029388 0.000832829 -0.006037255 -0.003288404 0.005188718 0.004118707 -0.003295133 -0.004545557 -0.003988039 0.003816451 -0.000390635 0.005852390 0.004646448 -0.004856674 0.002412771 -0.004579884 0.064695122 0.014151010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2198.05079350288 -2198.05136347474 -0.000569971864 -2198.05136526089 -0.000001786149 -2198.05143634569 -0.000071084800 -2198.05143120002 0.000005145677 -2198.05143778111 -0.000006581096 -2198.05143767009 0.000000111018 -2198.05143783605 -0.000000165952 -2198.05143786099 -0.000000024940 -2198.05143786158 -0.000000000593 -2198.05143786175 -0.000000000175 -2198.05143786171 0.000000000048 -2198.05143786 12 2.190140159818e+03 -9.765562711439e+03 3.084859918536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 2818572288 MDV= 1999377026 LenX= 1999377026 LenY= 1999295929 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.11580 0.01082 0.49196 0.34393 0.15257 0.18588 0.33676 -0.42276 -0.33969 0.40765 0.00605 0.12217 -0.16342 -0.18489 0.57926 0.27100 0.18878 0.12818 -0.18160 0.01582 -0.51641 0.12999 0.11404 -0.11263 0.00692 -0.21952 -0.30724 0.00816 0.10011 -0.00151 -0.01806 0.02102 -0.15326 -0.15354 -0.11623 -0.06206 0.01868 -0.13229 -0.13769 0.21253 -0.57577 -0.53480 0.64913 -0.30334 -0.02573 -0.05959 0.56693 -0.03746 -0.15578 0.46730 0.27892 -0.06529 -0.26632 -0.08642 0.03427 0.05877 0.19449 0.56278 -0.13831 0.39094 1.15655 -1.62094 -1.33295 0.63581 0.37552 0.06510 -0.05969 0.55601 0.26268 -0.44099 0.25107 -0.36950 0.32486 -0.27619 0.02623 -0.12877 -0.17279 -0.31879 0.14879 -0.05717 -0.11385 -0.06059 -0.24648 0.00613 0.00737 -0.00515 0.02367 0.00892 -0.00024 -0.00135 0.00592 0.00895 -0.05285 -0.00573 0.02235 -0.05743 0.03247 0.02855 0.03043 0.01085 0.01158 0.00240 -0.05276 0.00911 0.00484 -0.12087 -0.00157 -0.02606 -0.00643 0.00645 0.00380 -0.00746 -0.01800 0.01088 -0.01060 -0.00103 0.00433 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74388 1.22396 0.97498 1.01100 1.09558 0.91342 1.79670 1.80216 1.78754 0.22785 0.22737 0.22888 0.84582 0.91577 0.72588 0.81131 0.93868 0.63148 0.74387 1.22396 0.97506 1.01050 1.09853 0.90360 1.78280 1.80103 1.80267 0.22928 0.22724 0.22719 0.66521 0.90409 0.92394 0.52788 0.90127 0.93049 0.74388 1.22396 0.97496 1.01098 1.09642 0.91076 1.79978 1.79804 1.78863 0.22747 0.22772 0.22868 0.88665 0.86320 0.74093 0.86835 0.85328 0.64417 1.15918 0.83101 0.81486 0.75151 0.96255 0.96710 1.14495 0.05625 0.07405 0.37824 1.15972 0.83024 0.88410 0.75087 0.91147 1.13977 0.89174 -0.09572 0.29952 0.29261 1.15970 0.83027 0.88381 0.73866 1.10107 0.94451 0.90157 0.20854 -0.03786 0.31226 1.15976 0.83023 0.89020 0.74699 1.05601 0.99372 0.88240 0.15476 0.00608 0.26535 1.16045 0.82962 0.95444 0.75035 1.01293 0.85514 0.83814 0.17360 0.21431 0.22258 1.17443 0.81408 0.73823 0.55234 0.93822 0.72673 0.89897 0.10260 0.04227 0.02334 1.17428 0.81423 0.72415 0.62723 0.91556 0.89610 0.85021 0.17620 0.15220 0.03760 1.17434 0.81417 0.73746 0.65135 0.80199 0.93466 0.89173 0.08237 0.18631 0.12678 1.17423 0.81428 0.72335 0.71261 0.94331 0.91874 0.85393 0.23822 0.20960 0.12703 1.17437 0.81424 0.77971 0.25900 0.87964 0.87110 0.79869 0.05639 0.10686 0.18778 1.17424 0.81437 0.72347 0.69335 0.91265 0.92228 0.87110 0.21510 0.22770 0.13684 1.17423 0.81419 0.72879 0.64259 0.85266 0.93796 0.90535 0.08878 0.15631 0.12182 1.17453 0.81395 0.78953 0.34472 0.92176 0.86391 0.72536 -0.01820 0.14824 0.19348 1.17425 0.81413 0.72629 0.66788 0.86079 0.93319 0.89224 0.07597 0.17675 0.13715 1.17431 0.81430 0.72719 0.61113 0.85213 0.93106 0.86424 0.06520 0.19413 0.13205 1.17440 0.81413 0.77852 0.26811 0.88106 0.88560 0.77978 0.23832 -0.27076 0.19887 1.17426 0.81438 0.72572 0.68345 0.87283 0.91220 0.91770 0.14555 0.21365 0.22236 1.17466 0.81380 0.78764 0.33088 0.90907 0.79775 0.79495 0.13327 0.20607 0.20278 1.17483 0.81359 0.69711 1.18609 0.75293 0.87772 0.75462 0.18315 0.17431 0.16968 0.51867 0.28663 0.50967 0.23954 0.51260 0.28813 0.50849 0.21421 0.51453 0.24537 0.51047 0.27923 0.50629 0.22847 0.50949 0.27131 0.51057 0.28676 0.51014 0.26365 0.51099 0.26483 0.50470 0.24802 0.49984 0.20255 0.51105 0.26711 0.50769 0.27014 0.51188 0.25259 0.51387 0.27724 0.51043 0.27352 0.51092 0.27744 0.51056 0.26442 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl Cl 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 0.097737 0.121379 0.112152 -0.139699 -0.064314 -0.042539 0.014512 -0.011544 -0.011218 -0.367771 -0.401150 -0.715306 0.072216 -0.691110 -0.422694 0.042736 -0.458643 -0.365737 0.251971 -0.682086 -0.150863 -0.784028 0.194702 0.250790 0.199272 0.277301 0.240095 0.210300 0.265247 0.219203 0.202672 0.226215 0.224187 0.247275 0.297603 0.221836 0.222166 0.235531 0.208888 0.216050 0.211645 0.225019 0.00000 -1.00098638e+00 2.53688552e+00 3.65111808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5443 6.4481 0.9280 6.9938 -175.8883 -156.6597 -149.6515 7.8734 3.7466 -1.5798 -15.1551 4.0735 11.0817 7.8734 3.7466 -1.5798 -167.6956 236.3539 17.2809 38.1522 134.3621 24.6447 24.1626 59.0671 7.6967 -3.1451 -7711.5614 -5861.2402 -1049.4033 97.3769 163.2255 -177.6486 -17.2321 73.2261 -5.5839 -2076.5381 -1196.1524 -1130.6064 -13.6639 24.1142 -52.9874 0 -2198.0514379 9.052E-9 9.402E-6 -11.2674688,3.0285218,8.238947,5.8536883,2.785478,-1.1745059 C01 [X(C14H20Cl3N5)] -1.0009864 2.5368855 0.3651118 @ -0.000008985 0.000000853 -0.000015079 0.000008247 -0.000003259 0.000004841 0.000003456 0.000006393 -0.000018245 0.000017432 0.000011913 0.000001536 0.000012794 -0.000001428 -0.000000474 -0.000000800 -0.000002902 0.000002996 0.000011223 0.000002368 0.000020914 0.000006684 -0.000003126 0.000006109 -0.000008592 0.000007662 -0.000019606 0.000002396 -0.000003992 0.000008333 -0.000006588 -0.000001239 0.000006134 -0.000002942 -0.000006687 0.000006046 -0.000014540 0.000007442 0.000005483 0.000001209 -0.000000581 -0.000005193 0.000014025 -0.000003675 0.000001168 -0.000016482 -0.000001433 -0.000031530 0.000011512 0.000001580 0.000041284 0.000005613 0.000003146 -0.000019583 -0.000021717 -0.000013343 -0.000011329 -0.000004993 0.000000568 0.000001401 -0.000012040 0.000005373 0.000000344 0.000002953 -0.000002595 0.000051445 0.000003771 -0.000001180 0.000001492 0.000001395 0.000001745 -0.000003919 0.000002245 -0.000000638 -0.000003337 0.000005614 0.000000480 -0.000001326 0.000002246 -0.000000198 0.000003672 0.000000056 0.000004448 -0.000001459 -0.000001107 0.000002626 -0.000000278 -0.000002807 0.000000719 -0.000002440 0.000000475 -0.000002769 0.000000486 -0.000000292 -0.000001862 0.000000228 0.000002322 -0.000000609 -0.000001578 -0.000003360 0.000003076 0.000000472 -0.000004062 0.000001667 0.000000166 -0.000005313 -0.000003198 -0.000004572 -0.000003350 -0.000004882 -0.000012983 -0.000000346 -0.000002440 0.000000043 -0.000000428 -0.000000780 0.000001242 0.000002315 0.000002388 -0.000003866 -0.000001157 -0.000000046 -0.000005205 0.000001920 -0.000001580 -0.000003833 344.5422999999998 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000032729 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H20Cl3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.5422999999998 0 1 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20931.inp" -scrdir="/scratch/" chk=000032729-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 000032729 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 35 35 35 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 34.9688527 34.9688527 34.9688527 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000056 0.079916 0.026287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.146270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.5112233633 284 644 284 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.5422999999998 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020774 0.000000 3.033684 3.011374 0.000000 5.883543 4.988539 6.105690 0.000000 5.130329 5.277683 5.188395 2.384897 0.000000 3.707275 2.932066 3.863281 2.348870 2.438972 0.000000 3.206325 4.079038 3.084953 4.121077 2.424933 2.419333 0.000000 7.944231 5.377870 7.856900 4.928764 7.037899 5.344159 7.718583 0.000000 7.219829 6.486245 7.390552 1.505720 2.888408 3.766481 5.124094 5.752330 0.000000 7.451131 7.284060 8.079827 2.540354 3.140499 4.481647 5.429423 6.950214 1.552218 0.000000 6.039410 4.571412 6.369974 1.481293 3.727760 2.699500 4.974055 3.540112 2.567355 3.613083 0.000000 7.889020 7.100179 7.515871 2.536363 3.083194 4.380611 5.325445 6.484286 1.545618 2.574749 3.661940 0.000000 4.789997 4.313734 4.940146 1.370359 1.381741 1.390137 2.751256 5.699783 2.529430 3.199007 2.449956 3.131608 0.000000 7.350320 7.282577 8.493622 3.057285 4.013224 4.774332 5.954398 6.812223 2.590833 1.542319 3.646224 3.959881 3.770915 0.000000 6.523963 4.420418 6.210465 2.518758 4.486682 3.173656 5.444213 2.664040 3.473615 4.828949 1.559866 4.051063 3.227589 5.109701 0.000000 4.421905 5.121145 4.365012 3.594408 1.362282 2.742752 1.377677 7.889185 4.249199 4.401283 4.773591 4.318721 2.327503 5.150497 5.401920 0.000000 5.369393 6.492739 5.249490 4.849941 2.465813 4.247662 2.458345 9.343831 5.177934 5.056073 6.149902 5.007297 3.714369 5.923189 6.801082 1.505294 0.000000 5.305054 7.059059 5.893244 5.697209 3.447592 5.012752 3.140539 10.218070 6.036436 5.571328 6.928678 6.136612 4.587226 6.141210 7.798450 2.531645 1.557280 0.000000 2.765485 2.824867 2.786671 3.550696 2.718584 1.347335 1.361105 6.497805 4.837428 5.369810 4.045733 5.258962 2.309100 5.711046 4.418653 2.304786 3.681179 4.347139 0.000000 6.614223 8.504745 7.032566 7.076145 4.778823 6.509417 4.521064 11.695109 7.233651 6.660977 8.375336 7.152459 6.020009 7.312918 9.218762 3.900056 2.566525 1.542200 5.802800 0.000000 7.222621 4.789770 7.038543 3.812790 5.885311 4.305273 6.664356 1.193396 4.687363 5.953839 2.508304 5.369781 4.568753 5.973202 1.470781 6.759681 8.196567 9.120170 5.504543 10.577092 0.000000 1.870409 1.849512 1.859810 4.819948 4.254687 2.471407 2.453953 6.720511 6.215909 6.795638 4.956596 6.682743 3.726960 6.968375 5.107396 3.703241 4.911284 5.393429 1.536521 6.776393 5.903198 0.000000 7.914852 6.881715 8.117201 2.072617 3.944980 4.411797 6.068614 5.207361 1.108270 2.160195 2.489779 2.159011 3.359974 2.778231 3.292323 5.295632 6.279286 7.116214 5.614350 8.324823 4.257967 6.881167 0.000000 6.972884 7.173302 7.600416 2.827148 2.495512 4.292785 4.748132 7.610436 2.172660 1.103809 4.125352 2.818428 2.988872 2.190347 5.308860 3.604448 4.067847 4.515283 4.935223 5.562045 6.552070 6.414124 3.069790 0.000000 8.533979 8.336109 9.056494 3.464493 4.002398 5.516678 6.371841 7.605259 2.153441 1.108246 4.471429 2.726003 4.192939 2.180985 5.561004 5.242613 5.703052 6.231479 6.394605 7.148551 6.642873 7.847917 2.481493 1.779175 0.000000 5.239445 3.855727 5.946458 2.119690 3.941546 2.401275 4.732625 3.655786 3.405540 4.167308 1.101684 4.577544 2.609554 3.909908 2.175635 4.775173 6.212018 6.817812 3.660866 8.324969 2.790688 4.353569 3.451063 4.540558 5.138865 0.000000 6.947936 5.543863 7.460067 2.103065 4.454817 3.740873 5.940451 3.550204 2.604229 3.485657 1.102284 3.863661 3.315793 3.284766 2.199652 5.612720 6.904789 7.607423 5.075395 9.016683 2.725585 5.995372 2.110026 4.244375 4.191851 1.792136 0.000000 8.000853 6.836033 7.292416 2.759635 3.561569 4.379194 5.509211 5.933869 2.202420 3.538501 3.592980 1.105119 3.358691 4.783022 3.537113 4.691881 5.506444 6.771505 5.293082 7.825438 4.825853 6.595492 2.519715 3.828081 3.747549 4.574736 3.895138 0.000000 7.503384 7.044068 7.043494 2.873871 2.474237 4.246396 4.679761 7.221734 2.193341 2.830300 4.216012 1.101158 2.975131 4.296863 4.646815 3.548517 4.035331 5.233496 4.871660 6.165933 6.060517 6.352019 3.085191 2.626785 3.065154 4.977192 4.601783 1.793862 0.000000 8.935489 8.183132 8.602358 3.474624 4.023125 5.457822 6.337588 7.143860 2.176269 2.814719 4.492622 1.105055 4.176858 4.220478 4.893654 5.241732 5.744218 6.807319 6.337314 7.683960 6.097842 7.776790 2.466605 3.184386 2.507563 5.453949 4.472298 1.787995 1.791914 0.000000 8.055869 7.662570 9.154184 3.415136 4.857858 5.328895 6.807206 6.388624 2.863200 2.204185 3.635035 4.267477 4.405249 1.107056 5.022503 6.066118 6.925403 7.221861 6.408413 8.406641 5.674702 7.591792 2.598152 3.117703 2.545437 3.989859 2.959083 4.965747 4.839952 4.404327 0.000000 7.816267 8.092843 9.173936 4.073591 4.620222 5.601884 6.483356 7.862163 3.545078 2.193051 4.721264 4.761680 4.606508 1.104651 6.203339 5.624519 6.184835 6.164846 6.393169 7.199523 7.053516 7.644999 3.786275 2.534063 2.525965 4.888872 4.360617 5.684182 4.967636 4.895876 1.784030 0.000000 6.363470 6.365477 7.707675 2.759401 3.710621 4.037331 5.309354 6.388626 2.877906 2.200471 3.190254 4.331934 3.271501 1.105591 4.736917 4.716663 5.651807 5.799961 4.942199 7.102835 5.562369 6.085956 3.165962 2.557748 3.109515 3.167244 3.024413 5.031477 4.579122 4.829251 1.789591 1.782071 0.000000 7.363606 5.337088 6.779366 2.729744 4.623831 3.822821 5.871778 3.200763 3.252226 4.754471 2.203511 3.482596 3.565162 5.291058 1.106187 5.635397 6.916787 8.044592 5.021111 9.378109 2.107209 5.858382 2.981860 5.286081 5.309814 3.094576 2.596670 2.775221 4.196521 4.214230 5.161894 6.387542 5.136470 0.000000 5.800241 3.566051 5.182413 2.801358 4.249325 2.614873 4.763868 3.210272 3.981815 5.305393 2.176821 4.382080 3.020046 5.676449 1.105236 4.928143 6.356472 7.399615 3.684028 8.821475 2.112495 4.230805 4.066808 5.580023 6.120440 2.453763 3.093056 3.820186 4.748019 5.348927 5.767554 6.733380 5.184892 1.791257 0.000000 6.363623 7.241882 6.156346 4.824069 2.541912 4.740557 3.357681 9.516144 4.827702 4.628560 6.238778 4.456248 3.913185 5.690807 6.902029 2.137927 1.103402 2.196337 4.434619 2.826532 8.342843 5.788016 5.931292 3.624925 5.094627 6.473966 6.884338 5.056779 3.414067 5.038545 6.670766 5.916019 5.628126 6.860935 6.585948 0.000000 5.517424 6.635458 4.906116 5.589008 3.256484 4.717540 2.644724 9.817478 5.995810 6.041354 6.826506 5.655162 4.387868 6.961755 7.282617 2.133508 1.105938 2.176891 3.947387 2.776869 8.672147 4.972667 7.082722 5.092195 6.667803 6.882371 7.664444 5.999253 4.648020 6.412070 7.934447 7.271162 6.662448 7.372783 6.706625 1.798748 0.000000 4.438776 6.516697 5.258337 5.971291 3.839747 4.872558 2.823252 10.176294 6.550404 6.183125 7.048811 6.776381 4.754591 6.586056 7.883132 2.732554 2.178530 1.106068 3.995005 2.186503 9.126690 4.780764 7.597725 5.193763 6.961013 6.778183 7.800875 7.320233 5.932518 7.549036 7.645360 6.654752 6.071734 8.258600 7.387300 3.095454 2.516875 0.000000 5.488388 7.184935 6.469751 5.329616 3.313979 4.956096 3.538084 9.954529 5.564294 4.871552 6.550571 5.867237 4.385073 5.286508 7.599500 2.779684 2.186392 1.107648 4.527196 2.183844 8.882358 5.666943 6.601923 3.822552 5.524998 6.432303 7.105817 6.624394 5.071998 6.472885 6.387038 5.193985 4.980507 7.869604 7.341234 2.527717 3.089314 1.780804 0.000000 6.744134 8.629960 6.797098 7.625908 5.258759 6.847101 4.648753 12.097612 7.865388 7.459599 8.905969 7.649066 6.481984 8.195423 9.603039 4.211952 2.832458 2.196590 5.996012 1.105962 10.971610 6.837252 8.970914 6.373583 7.962951 8.855853 9.632106 8.209197 6.613987 8.223962 9.274114 8.167982 7.947919 9.744811 9.100586 3.202146 2.588678 2.543698 3.108746 0.000000 7.483912 9.145923 7.772015 7.127969 4.880492 6.904013 5.113071 11.906640 7.055794 6.407087 8.512078 6.842686 6.210453 7.189870 9.364662 4.237193 2.829848 2.200466 6.361983 1.106162 10.763423 7.485305 8.135592 5.308459 6.734292 8.591798 9.073327 7.580910 5.839279 7.233460 8.264046 7.027855 7.148452 9.407958 9.056645 2.641219 3.138444 3.113025 2.553141 1.787613 0.000000 6.878589 9.043355 7.658769 7.773135 5.571415 7.171730 5.221066 12.361031 7.948079 7.229936 9.018743 8.008949 6.739818 7.701977 9.964199 4.718700 3.531064 2.195090 6.444693 1.105054 11.275884 7.314674 9.013314 6.140981 7.719972 8.880366 9.616288 8.735641 7.070236 8.518604 8.808531 7.459012 7.458255 10.193278 9.591284 3.835840 3.794126 2.536796 2.525786 1.786302 1.786573 0.000000 C14H20Cl3N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.5422999999998 AuxInfo=1/0/N:20,14,12,18,10,15,17,21,11,9,16,19,13,22,1,2,3,8,7,5,6,4/E:(15,16,17)/CRV:8.2,11.3,12.3,13.3,18.1,19.2,20.2,21.2/rA:42ClClClNN2N2N2N1CCCCC3CCC3CCC3CC2CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s4;s9;s4s5s6;s10;s11;s5s7;s16;s17;s6s7;s18;s8s15;s1s2s3s19;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2060107 0.1806597 0.1108820 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= 17020 NPrTT= 83140 LenC2= 14327 LenP2D= 43033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.49D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2197.61934981921 -2197.21214385573 0.407205963484 -2197.73863098101 -0.526487125282 -2197.98138817928 -0.242757198270 -2198.01332817712 -0.031939997845 -2198.04617010490 -0.032841927779 -2198.05026058609 -0.004090481182 -2198.05108520645 -0.000824620360 -2198.05121907379 -0.000133867347 -2198.05122891632 -0.000009842524 -2198.05136284983 -0.000133933514 -2198.05136218602 0.000000663811 -2198.05136334460 -0.000001158580 -2198.05136364811 -0.000000303513 -2198.05136373303 -0.000000084914 -2198.05136373955 -0.000000006519 -2198.05136374045 -0.000000000904 -2198.05136374044 0.000000000006 -2198.05136374048 -0.000000000031 -2198.05136374045 0.000000000022 -2198.05136374 20 2.190140236019e+03 -9.765563091928e+03 3.084860268805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517610. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 4.63D+02 1.17D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.29D+02 3.00D+00. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 9.45D-01 1.62D-01. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.29D-04 2.78D-03. 79 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.86D-07 3.18D-05. 13 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.76D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.57D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.024 18.907 235.903 -5.942 -4.835 163.972 469.689 40.939 386.832 -24.991 -22.076 288.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4758S 2017-04-30T19:52:16.000+02:00 -100.72386 -100.72223 -100.72207 -14.06548 -14.03453 -14.02712 -14.02280 -14.02046 -10.08441 -10.03552 -10.02027 -10.00284 -9.96776 -9.96659 -9.95609 -9.95569 -9.91160 -9.90795 -9.90595 -9.90142 -9.89771 -9.89064 -9.20253 -9.20080 -9.20069 -7.02938 -7.02757 -7.02756 -7.01424 -7.01376 -7.01255 -7.01247 -7.01222 -7.01193 -0.97595 -0.91077 -0.87146 -0.84474 -0.84276 -0.82991 -0.76352 -0.76222 -0.75184 -0.72992 -0.72754 -0.67767 -0.66952 -0.66111 -0.63474 -0.60410 -0.57510 -0.56779 -0.54032 -0.53262 -0.53215 -0.48942 -0.47291 -0.45568 -0.44979 -0.44689 -0.43922 -0.42752 -0.41820 -0.41469 -0.40715 -0.40287 -0.39518 -0.38877 -0.38593 -0.37368 -0.36854 -0.35312 -0.34661 -0.34514 -0.33628 -0.33182 -0.32519 -0.31687 -0.31356 -0.31146 -0.30686 -0.30467 -0.30140 -0.29897 -0.29812 -0.29546 -0.29445 -0.29078 -0.28833 -0.27899 -0.27478 -0.26441 -0.23278 -0.23051 -0.22655 -0.11295 -0.08962 -0.08414 -0.04479 -0.02497 -0.02095 -0.01474 0.04390 0.05397 0.05901 0.07093 0.07852 0.08397 0.09049 0.09809 0.10331 0.10765 0.11282 0.11627 0.11995 0.12326 0.12859 0.13529 0.14228 0.14694 0.15247 0.15618 0.16109 0.16376 0.17032 0.17481 0.17750 0.17913 0.18486 0.18674 0.19148 0.19793 0.19957 0.20834 0.20986 0.21515 0.21749 0.22366 0.23588 0.24680 0.25206 0.25924 0.26339 0.26979 0.27289 0.28517 0.28705 0.28940 0.29649 0.30167 0.30645 0.31251 0.31964 0.32653 0.33045 0.33625 0.33855 0.34448 0.35107 0.35643 0.36272 0.37516 0.38451 0.38721 0.39094 0.39748 0.40525 0.40981 0.41722 0.42737 0.43409 0.43940 0.44846 0.45724 0.47478 0.48521 0.49488 0.49728 0.50558 0.51910 0.53422 0.54484 0.54912 0.55279 0.55911 0.56178 0.57424 0.60968 0.61983 0.62577 0.63339 0.66124 0.66735 0.67264 0.68564 0.70173 0.71136 0.73663 0.74608 0.75596 0.75751 0.77002 0.78017 0.78402 0.79237 0.81094 0.83597 0.84849 0.85188 0.87153 0.88647 0.88879 0.91814 0.92648 0.93989 0.95240 0.96462 0.97159 0.98372 0.98820 1.01426 1.02682 1.03728 1.04868 1.06081 1.06196 1.07136 1.07860 1.10569 1.11298 1.11938 1.12728 1.13932 1.15125 1.16671 1.17450 1.19366 1.22037 1.22611 1.24545 1.26261 1.26836 1.30443 1.35132 1.37731 1.42063 1.45718 1.49609 1.53427 1.58612 5.85130 5.85415 5.87647 5.88817 5.88941 5.89885 5.90153 5.90202 5.91119 8.62759 8.69060 8.74132 22.38685 22.43014 22.43545 22.44699 22.48808 22.52081 22.55458 22.55964 22.60063 22.61959 22.63732 22.64586 22.65240 22.65819 31.45750 31.47862 31.52292 31.55864 31.56875 217.50897 217.56854 217.62658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl Cl 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 0.097815 0.121407 0.112187 -0.139542 -0.064493 -0.042709 0.014365 -0.011535 -0.011414 -0.367659 -0.401265 -0.715190 0.072416 -0.691091 -0.422702 0.042694 -0.458635 -0.365633 0.252225 -0.682146 -0.150850 -0.784204 0.194735 0.250773 0.199257 0.277314 0.240120 0.210271 0.265245 0.219172 0.202667 0.226209 0.224189 0.247270 0.297583 0.221862 0.222175 0.235517 0.208863 0.216062 0.211660 0.225019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl N N N N N C C C C C C C C C C C C C C 0.097815 0.121407 0.112187 -0.139542 -0.064493 -0.042709 0.014365 -0.011535 0.183321 0.082371 0.116169 -0.020502 0.072416 -0.038027 0.122150 0.042694 -0.014598 0.078747 0.252225 -0.029406 -0.150850 -0.784204 0.00000 -4.59616498e-01 2.69177529e+00 -3.37173758e-01 2.62023718e+02 1.89074318e+01 2.35903118e+02 -5.94228616e+00 -4.83457002e+00 1.63971546e+02 -10.8417 -5.4270 -3.5118 -0.0025 -0.0021 -0.0020 5.2282 13.5341 23.4077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.4794 13.2178 23.3584 31.4168 42.5290 47.3488 65.3177 74.9188 81.7280 96.6631 111.5646 120.2501 148.5658 152.4143 168.8473 187.7299 198.6203 205.3697 210.5977 223.2130 231.0231 237.9427 254.9899 271.7186 286.7407 296.9704 314.9967 333.5584 368.2265 376.9531 382.4931 410.5667 459.6627 472.9194 507.1667 536.2296 589.5888 627.1617 636.6792 691.1734 714.3227 742.3085 753.8879 756.7350 764.7888 788.5959 818.4971 833.9273 859.4813 877.5431 891.9253 905.3439 944.2090 958.0601 978.1778 994.6234 1006.3460 1014.5457 1039.3498 1052.0903 1060.0023 1087.6198 1100.1668 1115.6686 1132.6691 1155.6323 1176.7523 1193.0888 1225.7672 1235.4944 1262.9790 1274.2343 1275.6994 1281.1655 1290.6302 1306.4823 1315.0468 1331.2666 1337.6581 1359.4663 1362.9660 1371.3169 1383.4107 1390.0978 1392.7327 1427.9005 1446.7260 1450.7706 1457.1354 1462.7899 1466.5500 1475.5767 1476.4559 1480.2728 1484.5260 1485.4398 1490.6248 1492.3757 1553.1036 2199.3942 2975.1079 2975.8243 2986.6682 2987.0706 2992.2152 2994.5164 3003.2915 3007.7506 3037.8783 3039.6827 3053.3970 3064.6654 3071.4196 3077.5279 3078.6643 3079.3585 3081.5223 3088.5456 3107.7087 3112.3779 18.7832 3.2098 5.3524 9.2093 3.2094 5.2339 4.5721 3.1181 1.7489 4.2133 3.2013 5.3700 4.6676 6.1542 5.2073 2.7453 2.7291 2.4964 2.1469 4.0688 1.1731 1.4405 3.4682 6.0439 5.6285 5.4311 4.3660 3.4627 3.5539 3.8617 9.6425 3.5406 3.4222 5.2938 4.1969 4.4173 5.3257 6.6983 5.7904 7.9975 4.6663 1.5501 1.5654 3.0777 6.0894 1.3628 2.2667 5.4481 2.2482 1.4563 2.0406 10.8548 4.5573 1.3921 2.4970 2.5273 1.9225 4.2475 3.5045 2.8332 1.9737 2.0935 1.8382 2.5896 2.6139 2.1338 4.0607 2.5564 1.4755 1.7718 1.2811 1.3518 1.3234 1.2572 1.2225 1.5149 2.0838 1.4237 1.5221 3.1636 1.2645 1.4784 1.2743 1.2138 1.2145 5.0857 1.1212 1.2468 1.1189 1.0884 1.0775 1.0574 1.0484 1.0488 1.0666 1.0869 1.1331 4.2924 3.9387 12.4337 1.0368 1.0356 1.0608 1.0474 1.0746 1.0629 1.0585 1.0595 1.0596 1.1000 1.0968 1.1012 1.1012 1.0992 1.0997 1.0983 1.1000 1.1036 1.1063 1.0996 0.0010 0.0003 0.0017 0.0054 0.0034 0.0069 0.0115 0.0103 0.0069 0.0232 0.0235 0.0458 0.0607 0.0842 0.0875 0.0570 0.0634 0.0620 0.0561 0.1194 0.0369 0.0481 0.1329 0.2629 0.2727 0.2822 0.2552 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