Gaussian 09 GINC-KIMIK2034 CBGUSER 000227160 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 289.09459999999984 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24230.inp" -scrdir="/scratch/" chk=000227160.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227160 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 9 13 14 5 6 10 7 21 22 8 11 8 15 16 10 12 23 12 24 25 19 26 27 20 28 29 17 30 18 31 18 32 33 34 35 36 37 1.7813 1.7814 1.4126 1.4484 1.4483 1.5145 1.4131 1.3839 1.5144 1.0939 1.0939 1.4471 1.3848 1.413 1.3838 1.3848 1.3959 1.4056 1.0824 1.3982 1.085 1.0844 1.5205 1.0995 1.0954 1.5206 1.0994 1.0955 1.3961 1.0843 1.3981 1.0849 1.4056 1.0868 1.0869 1.0941 1.0946 1.094 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 3 3 3 19 19 26 3 3 3 20 20 28 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 6 10 10 7 21 22 21 22 22 8 11 11 8 15 15 7 16 16 10 12 12 9 23 23 12 24 24 11 25 25 19 26 27 26 27 27 20 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 120.3503 120.3487 119.2979 110.4928 128.0101 121.4971 101.7555 110.7464 110.737 110.7535 110.7514 111.6918 108.6267 120.5267 130.8466 110.4966 128.0013 121.5021 108.6284 130.8412 120.5303 119.669 119.5193 120.8117 117.9583 117.5265 124.5046 118.2664 121.5751 120.1579 120.9397 123.4071 115.6395 111.0244 108.3285 113.5777 107.5668 112.756 103.0139 111.0208 108.4719 113.4302 107.6275 112.6084 103.1455 117.9531 121.3203 120.7266 118.2569 121.6482 120.0948 120.8052 119.6996 119.4952 120.9523 119.6138 119.4339 111.4218 107.2187 107.4368 111.5736 111.2528 107.7192 111.4268 107.2337 107.4458 111.5983 111.203 107.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 24 24 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 8 8 31 31 15 15 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 10 12 10 12 19 26 27 19 26 27 20 28 29 20 28 29 7 21 22 7 21 22 8 11 8 11 9 23 9 23 8 15 8 15 8 15 7 16 7 16 12 24 12 24 6 16 6 16 17 30 17 30 18 31 18 31 4 23 4 23 11 25 11 25 9 25 9 25 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 17 33 17 33 16 33 16 33 -179.983 0.0048 -0.6352 179.3526 89.7725 -152.3262 -38.535 -89.5821 28.3191 142.1103 89.7726 -152.1666 -38.207 -90.8728 27.1881 141.1476 0.0062 -117.7598 117.7659 179.9874 62.2213 -62.253 -0.0032 179.9824 -179.9857 -0.0001 -179.9889 1.143 -0.0096 -178.8777 -0.0073 179.9975 117.7536 -62.2416 -117.7565 62.2482 -0.0017 179.9927 -179.9853 0.0091 0.0149 -179.7005 179.9969 0.2815 0.0058 -179.9892 -179.9985 0.0064 179.984 0.0009 -0.0108 -179.9939 -179.9905 -0.0007 0.0034 179.9932 179.9921 -1.226 0.0045 178.7864 -179.9771 -1.3819 0.0105 178.6057 -0.0201 -178.7193 179.6995 1.0002 179.6398 -60.554 59.7737 61.277 -178.9167 -58.589 -51.6111 68.1952 -171.4771 179.6357 -60.5186 59.7886 61.0642 -179.0901 -58.7829 -51.9409 67.9047 -171.788 0.0056 -179.9975 179.9888 -0.0143 -0.0084 179.997 -179.9984 0.0071 0.004 179.9985 -179.9928 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 11119 LenP2D= 35081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00494 0.00497 0.00895 0.01050 0.01175 0.01185 0.01375 0.01549 0.01753 0.01853 0.01909 0.01977 0.02016 0.02057 0.02080 0.02088 0.02096 0.02163 0.02206 0.02207 0.02219 0.02223 0.02229 0.02520 0.04014 0.04437 0.04876 0.04892 0.05496 0.05509 0.05620 0.05826 0.05845 0.06803 0.08504 0.09150 0.09248 0.09305 0.12738 0.12896 0.14642 0.15462 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16022 0.16149 0.19232 0.21905 0.21989 0.22260 0.22332 0.22487 0.22584 0.23066 0.23536 0.24340 0.24553 0.24696 0.24975 0.25003 0.25050 0.26934 0.27644 0.29422 0.30243 0.30298 0.30328 0.33739 0.33868 0.34191 0.34276 0.34284 0.34299 0.34349 0.34369 0.34590 0.34803 0.35172 0.35214 0.35399 0.35441 0.35504 0.35553 0.35884 0.37679 0.37894 0.38342 0.38477 0.40690 0.42365 0.42777 0.43340 0.44186 0.45743 0.45967 0.46979 0.47452 0.47570 0.47939 0.53381 RFO step: Lambda=-8.41547829D-07. 1 2 0.00103694 0.00000087 0.00000150 0.00000136 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 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 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 3.57563 3.57656 2.67785 2.78234 2.78165 2.88333 2.69607 2.64744 2.88384 2.09375 2.09386 2.78311 2.66592 2.70245 2.65471 2.67040 2.70651 2.70660 2.06816 2.66266 2.07085 2.06696 2.91275 2.08668 2.08631 2.91270 2.08697 2.08660 2.68124 2.07185 2.67334 2.07110 2.67795 2.07061 2.07108 2.07716 2.07881 2.07708 2.07871 2.12009 2.11939 2.04363 1.91661 2.24553 2.12104 1.79659 1.95236 1.95332 1.95286 1.95318 1.85806 1.90026 2.07844 2.30448 1.91819 2.26029 2.10471 1.89313 2.28966 2.10040 2.11057 2.10906 2.06356 2.09119 2.08127 2.11072 2.09262 2.11050 2.08004 2.11948 2.10102 2.06268 1.93506 1.90658 1.93747 1.90269 1.91986 1.86035 1.93497 1.90729 1.93745 1.90330 1.91879 1.86023 2.07736 2.10930 2.09652 2.07464 2.11044 2.09810 2.10222 2.09179 2.08917 2.10704 2.08969 2.08646 1.90859 1.84922 1.84694 1.96320 1.95929 1.92945 1.90868 1.84884 1.84682 1.96354 1.95968 1.92907 3.09664 -0.04535 -0.05827 3.08293 1.46683 -2.71918 -0.67266 -1.66200 0.43518 2.48170 1.48671 -2.69813 -0.65134 -1.66764 0.43070 2.47750 -0.00250 -2.10194 2.09779 -3.13936 1.04439 -1.03907 0.00255 -3.14018 3.13981 -0.00292 -3.13888 0.00694 0.00793 -3.12943 0.00157 -3.13905 2.10066 -1.03995 -2.09883 1.04374 -0.00150 3.13927 3.14142 -0.00099 -0.00418 -3.13937 3.13597 0.00078 -0.00013 -3.14101 3.14058 -0.00030 3.14067 -0.00079 0.00015 -3.14132 -3.14041 0.00051 0.00028 3.14121 3.13545 -0.01045 -0.00576 3.13153 3.14071 -0.00591 -0.00127 3.13530 0.00626 -3.13041 3.14157 0.00489 -3.12354 -1.07403 1.11534 1.06015 3.10966 -0.98415 -0.97386 1.07565 -3.01816 -3.11980 -1.07050 1.11893 1.06267 3.11197 -0.98178 -0.97095 1.07835 -3.01540 0.00001 -3.14155 3.14147 -0.00009 -0.00013 3.14114 -3.14106 0.00021 -0.00002 -3.14129 3.14155 0.00027 0.00001 0.00001 0.00039 -0.00013 -0.00010 0.00012 0.00002 0.00015 0.00014 -0.00004 -0.00003 0.00008 0.00002 0.00004 0.00005 0.00005 -0.00001 -0.00005 0.00000 0.00016 0.00002 -0.00001 -0.00013 0.00009 0.00007 -0.00011 0.00007 0.00009 0.00006 0.00003 0.00007 0.00004 0.00005 0.00003 0.00002 0.00004 0.00007 0.00003 0.00007 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00008 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00001 0.00004 0.00004 -0.00006 -0.00004 0.00001 0.00001 0.00003 0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 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 -0.00050 -0.00050 0.00001 -0.00017 -0.00016 0.00007 0.00001 0.00005 0.00007 -0.00007 -0.00007 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00017 -0.00019 0.00001 0.00010 -0.00003 0.00002 -0.00012 0.00015 -0.00007 -0.00014 0.00014 -0.00007 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00005 0.00001 -0.00008 -0.00013 0.00021 0.00004 0.00000 -0.00004 -0.00008 -0.00010 -0.00012 -0.00011 -0.00012 0.00049 -0.00001 0.00007 -0.00006 0.00004 -0.00008 0.00004 0.00001 0.00000 -0.00001 -0.00011 -0.00013 0.00024 -0.00011 -0.00014 0.00024 -0.00006 0.00005 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0.00008 0.00038 -0.00012 -0.00032 -0.00002 -0.00052 0.00001 0.00031 -0.00019 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00033 0.00035 0.00086 -0.00027 -0.00017 0.00034 0.00003 0.00026 0.00041 -0.00012 -0.00008 0.00014 0.00000 0.00007 0.00006 0.00005 -0.00003 -0.00009 -0.00002 0.00026 0.00006 -0.00007 -0.00045 0.00014 0.00028 -0.00035 0.00008 0.00036 0.00008 0.00007 0.00011 0.00010 0.00008 0.00008 0.00004 0.00007 0.00020 0.00003 0.00017 0.00005 0.00008 -0.00013 0.00004 0.00002 -0.00006 -0.00017 -0.00015 -0.00015 -0.00012 -0.00016 0.00070 0.00008 0.00000 -0.00008 0.00008 -0.00014 0.00006 -0.00003 0.00005 -0.00002 0.00008 0.00002 -0.00010 0.00010 -0.00042 0.00031 -0.00004 0.00005 -0.00002 0.00010 0.00024 -0.00034 -0.00009 -0.00011 0.00011 0.00012 0.00050 -0.00055 -0.00001 -0.00028 0.00023 -0.00019 0.00078 -0.00057 -0.00004 0.00002 0.00002 -0.00002 0.00014 -0.00013 0.00000 0.00007 -0.00007 0.00002 0.00004 -0.00006 0.00003 -0.00034 -0.00013 0.00013 0.00038 -0.00014 0.00009 -0.00039 -0.00016 0.00017 0.00042 -0.00019 0.00122 0.00022 0.00085 -0.00014 -0.00141 -0.00139 -0.00206 -0.00106 -0.00104 -0.00171 0.00048 0.00006 -0.00068 0.00013 -0.00029 -0.00102 -0.00015 0.00017 -0.00052 -0.00005 0.00027 -0.00042 0.00015 0.00005 0.00006 -0.00004 -0.00006 -0.00028 0.00005 -0.00017 0.00009 0.00007 -0.00024 -0.00026 0.00045 0.00043 -0.00009 -0.00013 0.00003 -0.00002 -0.00020 0.00028 -0.00032 0.00016 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00080 -0.00058 0.00017 0.00039 0.00055 0.00030 -0.00042 -0.00067 0.00044 0.00069 -0.00003 0.00021 0.00020 -0.00012 0.00010 0.00031 0.00000 0.00022 0.00062 0.00030 0.00052 0.00015 -0.00017 0.00004 0.00063 0.00030 0.00051 0.00098 0.00066 0.00087 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00017 -0.00015 0.00087 -0.00043 -0.00034 0.00041 0.00005 0.00031 0.00049 -0.00019 -0.00014 0.00011 0.00000 0.00006 0.00005 0.00001 -0.00020 -0.00028 -0.00001 0.00036 0.00003 -0.00005 -0.00057 0.00030 0.00021 -0.00049 0.00022 0.00029 0.00008 0.00004 0.00012 0.00009 0.00009 0.00007 0.00002 0.00011 0.00021 0.00008 0.00018 -0.00003 -0.00006 0.00008 0.00008 0.00002 -0.00010 -0.00024 -0.00025 -0.00027 -0.00022 -0.00028 0.00118 0.00007 0.00007 -0.00014 0.00011 -0.00022 0.00010 -0.00002 0.00005 -0.00003 -0.00003 -0.00011 0.00013 0.00000 -0.00055 0.00056 -0.00010 0.00010 0.00000 0.00000 0.00045 -0.00045 -0.00006 0.00003 0.00009 0.00031 0.00054 -0.00093 -0.00001 -0.00009 0.00019 0.00005 0.00077 -0.00095 -0.00009 0.00003 0.00006 -0.00001 0.00021 -0.00019 0.00002 0.00010 -0.00012 0.00001 0.00007 -0.00008 0.00022 -0.00019 0.00003 0.00015 0.00018 -0.00040 0.00028 -0.00023 0.00000 0.00013 0.00024 -0.00044 0.00096 0.00006 0.00066 -0.00024 -0.00157 -0.00121 -0.00227 -0.00128 -0.00092 -0.00198 -0.00007 -0.00006 -0.00117 -0.00036 -0.00035 -0.00146 -0.00011 0.00042 -0.00074 -0.00007 0.00047 -0.00069 0.00011 0.00007 0.00007 0.00002 -0.00013 -0.00007 -0.00008 -0.00002 0.00008 0.00005 -0.00047 -0.00050 0.00069 0.00066 -0.00006 -0.00010 -0.00001 -0.00006 -0.00014 0.00024 -0.00020 0.00019 -0.00002 0.00002 0.00001 0.00005 -0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00064 -0.00070 0.00024 0.00018 0.00051 0.00012 -0.00037 -0.00076 0.00032 0.00071 -0.00005 0.00033 0.00030 0.00030 0.00002 0.00011 0.00010 -0.00017 0.00074 0.00074 0.00046 0.00023 0.00021 -0.00009 0.00031 0.00029 -0.00001 0.00100 0.00097 0.00068 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 3.57546 3.57641 2.67872 2.78191 2.78131 2.88374 2.69611 2.64775 2.88433 2.09356 2.09371 2.78322 2.66592 2.70250 2.65476 2.67042 2.70631 2.70632 2.06815 2.66303 2.07088 2.06690 2.91218 2.08698 2.08652 2.91221 2.08719 2.08689 2.68132 2.07189 2.67346 2.07119 2.67804 2.07068 2.07111 2.07727 2.07901 2.07715 2.07889 2.12006 2.11933 2.04371 1.91669 2.24554 2.12094 1.79635 1.95211 1.95305 1.95264 1.95290 1.85924 1.90033 2.07851 2.30435 1.91830 2.26007 2.10481 1.89310 2.28971 2.10037 2.11054 2.10895 2.06369 2.09119 2.08071 2.11127 2.09253 2.11060 2.08004 2.11947 2.10147 2.06223 1.93500 1.90660 1.93756 1.90300 1.92040 1.85943 1.93496 1.90720 1.93764 1.90336 1.91956 1.85928 2.07728 2.10933 2.09658 2.07463 2.11065 2.09791 2.10224 2.09189 2.08905 2.10704 2.08976 2.08639 1.90880 1.84903 1.84697 1.96335 1.95947 1.92905 1.90896 1.84861 1.84682 1.96367 1.95992 1.92863 3.09760 -0.04529 -0.05761 3.08268 1.46526 -2.72039 -0.67493 -1.66328 0.43426 2.47972 1.48665 -2.69819 -0.65251 -1.66799 0.43035 2.47604 -0.00262 -2.10152 2.09706 -3.13943 1.04486 -1.03975 0.00266 -3.14011 3.13987 -0.00289 -3.13901 0.00687 0.00785 -3.12945 0.00165 -3.13900 2.10019 -1.04046 -2.09813 1.04441 -0.00156 3.13917 3.14141 -0.00104 -0.00432 -3.13913 3.13578 0.00096 -0.00015 -3.14099 3.14059 -0.00025 3.14067 -0.00077 0.00011 -3.14133 -3.14039 0.00053 0.00025 3.14117 3.13481 -0.01114 -0.00552 3.13171 3.14122 -0.00579 -0.00164 3.13454 0.00658 -3.12971 3.14151 0.00522 -3.12324 -1.07373 1.11536 1.06026 3.10977 -0.98432 -0.97312 1.07639 -3.01771 -3.11957 -1.07029 1.11884 1.06298 3.11226 -0.98179 -0.96995 1.07932 -3.01473 0.00002 -3.14153 3.14146 -0.00009 -0.00013 3.14113 -3.14105 0.00021 -0.00001 -3.14127 3.14154 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000046 0.005569 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016054e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 9 13 14 5 6 10 7 21 22 8 11 8 15 16 10 12 23 12 24 25 19 26 27 20 28 29 17 30 18 31 18 32 33 34 35 36 37 1.8921 1.8926 1.4171 1.4724 1.472 1.5258 1.4267 1.401 1.5261 1.108 1.108 1.4728 1.4107 1.4301 1.4048 1.4131 1.4322 1.4323 1.0944 1.409 1.0958 1.0938 1.5414 1.1042 1.104 1.5413 1.1044 1.1042 1.4189 1.0964 1.4147 1.096 1.4171 1.0957 1.096 1.0992 1.1001 1.0991 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 9 9 13 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 3 3 10 4 4 9 6 6 12 9 9 11 3 3 3 19 19 26 3 3 3 20 20 28 7 7 17 8 8 18 15 15 18 16 16 17 1 1 1 13 13 34 2 2 2 14 14 36 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 14 6 10 10 7 21 22 21 22 22 8 11 11 8 15 15 7 16 16 10 12 12 9 23 23 12 24 24 11 25 25 19 26 27 26 27 27 20 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 13 34 35 34 35 35 14 36 37 36 37 37 121.4724 121.432 117.0915 109.8136 128.6592 121.5266 102.9372 111.8621 111.9172 111.8905 111.909 106.4587 108.8767 119.0861 132.0372 109.9041 129.5049 120.5909 108.4681 131.1877 120.3442 120.9268 120.84 118.2332 119.8165 119.2478 120.9353 119.8985 120.923 119.1775 121.437 120.3796 118.1828 110.871 109.2388 111.0091 109.0161 109.9998 106.5904 110.8658 109.2794 111.008 109.0513 109.9388 106.5835 119.0241 120.854 120.1219 118.8682 120.9196 120.2123 120.4484 119.8509 119.7007 120.7242 119.7303 119.5454 109.354 105.9527 105.8217 112.4828 112.2592 110.5496 109.3594 105.9306 105.815 112.5023 112.2815 110.5273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 6 6 6 10 10 10 5 5 10 10 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 12 12 3 3 10 10 6 6 24 24 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 7 7 30 30 8 8 31 31 15 15 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 10 12 10 12 19 26 27 19 26 27 20 28 29 20 28 29 7 21 22 7 21 22 8 11 8 11 9 23 9 23 8 15 8 15 8 15 7 16 7 16 12 24 12 24 6 16 6 16 17 30 17 30 18 31 18 31 4 23 4 23 11 25 11 25 9 25 9 25 1 34 35 1 34 35 1 34 35 2 36 37 2 36 37 2 36 37 18 32 18 32 17 33 17 33 16 33 16 177.4243 -2.5981 -3.3387 176.6389 84.0432 -155.7974 -38.5404 -95.2255 24.9339 142.1909 85.1825 -154.5916 -37.3188 -95.5485 24.6774 141.9502 -0.1434 -120.4321 120.1948 -179.8723 59.839 -59.5341 0.1461 -179.9189 179.8977 -0.1672 -179.8448 0.3976 0.4545 -179.3031 0.09 -179.8541 120.359 -59.585 -120.2538 59.8021 -0.0862 179.867 179.9902 -0.0566 -0.2394 -179.8728 179.6779 0.0445 -0.0077 -179.9669 179.9422 -0.017 179.9474 -0.0454 0.0085 -179.9843 -179.9323 0.0293 0.0163 179.9779 179.648 -0.5985 -0.3301 179.4233 179.9493 -0.3385 -0.0725 179.6397 0.3588 -179.3596 179.9986 0.2802 -178.9658 -61.5374 63.9043 60.7422 178.1706 -56.3877 -55.7982 61.6302 -172.9281 -178.7516 -61.3354 64.1097 60.8867 178.303 -56.2519 -55.6312 61.785 -172.7699 0.0004 -179.9978 179.9933 -0.005 -0.0074 179.9742 -179.9693 0.0123 -0.0009 -179.9825 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74381 1.22407 0.97365 1.01211 1.08090 0.92100 1.79541 1.79177 1.80155 0.22792 0.22814 0.22755 0.83027 0.78471 0.90677 0.79261 0.72306 0.94174 0.74381 1.22407 0.97365 1.01211 1.08090 0.92084 1.80006 1.78757 1.80110 0.22763 0.22841 0.22757 0.88844 0.73213 0.90120 0.89314 0.63343 0.93090 1.15903 0.83121 0.80275 0.72168 0.94519 0.96231 1.20782 0.04871 0.10120 0.39646 1.17436 0.81362 0.75396 0.42278 0.93420 0.89418 0.77009 -0.10208 -0.12719 0.16974 1.17417 0.81411 0.72266 0.66656 0.86914 0.91890 0.93459 0.17799 0.16861 0.24858 1.17425 0.81369 0.75270 0.41600 0.92049 0.91679 0.81974 -0.04380 -0.14539 0.17854 1.17434 0.81371 0.75495 0.39210 0.92695 0.89404 0.78530 -0.08398 -0.10998 0.17335 1.17430 0.81366 0.75695 0.40757 0.92798 0.91822 0.79520 -0.05641 -0.09693 0.18130 1.17436 0.81399 0.76859 0.26335 0.83103 0.94519 0.81847 -0.09157 -0.18708 0.14779 1.17419 0.81390 0.73813 0.57545 0.93430 0.92307 0.83241 0.14320 0.22272 0.26360 1.17432 0.81394 0.74761 0.55720 0.93032 0.93226 0.77890 0.12869 0.16304 0.23126 1.17425 0.81406 0.74376 0.53156 0.93297 0.90781 0.82270 0.09092 0.12496 0.25692 1.17426 0.81422 0.73382 0.62059 0.89597 0.86252 0.90730 0.16112 0.10614 0.13152 1.17426 0.81422 0.73369 0.62080 0.94286 0.81906 0.90409 0.19325 0.07279 0.13239 1.17431 0.81400 0.74935 0.54740 0.93320 0.92876 0.78789 0.04909 0.21278 0.23915 1.17430 0.81400 0.74926 0.52827 0.92772 0.92984 0.79151 0.05781 0.19497 0.23976 1.17437 0.81413 0.75491 0.50710 0.94057 0.90260 0.78036 0.14845 -0.00057 0.22290 1.17439 0.81410 0.75485 0.51319 0.93110 0.91195 0.77620 0.06751 0.07594 0.22826 1.17434 0.81410 0.73399 0.75738 0.89063 0.83022 0.92913 0.22357 0.13834 0.14803 1.17434 0.81409 0.73394 0.75894 0.94886 0.77492 0.92588 0.28477 0.07933 0.14596 0.51105 0.24083 0.51104 0.24153 0.52199 0.22058 0.52137 0.23266 0.52151 0.24068 0.51746 0.23542 0.51611 0.22709 0.51744 0.23277 0.51646 0.22678 0.52198 0.22991 0.52177 0.23548 0.52058 0.25092 0.52065 0.25143 0.51368 0.18912 0.51422 0.21675 0.51416 0.18812 0.51399 0.21570 -0.2937 -0.3993 0.1295 0.5123 -136.1825 -137.7927 -132.6231 0.1295 -0.8961 -4.9249 -0.6498 -2.2599 2.9096 0.1295 -0.8961 -4.9249 -325.3656 33.5460 0.5761 -167.1899 -10.1141 -3.5716 -53.0313 1.2083 -5.3214 5.5150 -10077.5478 -3247.4495 -336.1794 -126.6731 -46.8069 28.5577 -96.0311 -20.4366 -35.8364 -2478.7682 -1760.2927 -563.6862 -98.3506 -5.1630 -0.8542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.09459999999984 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.384518 0.000000 4.152466 4.152531 0.000000 7.288961 6.041236 3.751427 0.000000 8.779265 6.642201 5.114356 1.525790 0.000000 7.176274 7.215200 4.276262 1.426696 2.416450 0.000000 9.423878 8.095264 6.127956 2.387364 1.526063 2.355521 0.000000 8.572732 8.367437 5.725314 2.358829 2.420732 1.472757 1.430073 0.000000 4.961277 4.965678 1.417058 2.451392 3.914918 2.859254 4.781467 4.310290 0.000000 6.333046 4.797666 2.479001 1.400966 2.638442 2.467477 3.766307 3.693704 1.432222 0.000000 6.021848 7.331164 3.771464 2.445918 3.746336 1.410746 3.744264 2.634712 2.478277 2.845315 0.000000 4.790239 6.339310 2.477979 2.806762 4.318137 2.440739 4.742181 3.868612 1.432270 2.458347 1.409020 0.000000 2.808747 5.011219 1.472353 4.971916 6.422374 5.191976 7.280653 6.663920 2.520804 3.834842 4.329312 2.920657 0.000000 5.007146 2.809235 1.471985 4.322255 5.414989 5.204770 6.673430 6.561850 2.519982 2.921780 4.997725 3.833231 2.511689 0.000000 10.799453 9.249656 7.522454 3.772903 2.651404 3.689493 1.404813 2.462391 6.184765 5.127799 5.029569 6.113465 8.685450 8.008146 0.000000 9.283011 9.731277 6.869043 3.745972 3.760358 2.628105 2.466546 1.413116 5.458584 5.030740 3.348023 4.735777 7.641627 7.831624 2.858904 0.000000 11.368205 10.498856 8.422145 4.756668 3.903264 4.272811 2.433263 2.820995 7.028395 6.155760 5.428260 6.689472 9.453027 9.075478 1.418852 2.461295 0.000000 10.680683 10.709234 8.137441 4.742979 4.328522 3.861285 2.818580 2.434852 6.720395 6.112709 4.738731 6.107594 8.991901 8.995474 2.461544 1.414673 1.417110 0.000000 1.892144 6.007000 2.482066 5.593722 7.038863 5.679826 7.803056 7.107162 3.286111 4.569888 4.727832 3.421399 1.541360 3.373638 9.186527 7.987625 9.879991 9.346112 0.000000 6.007155 1.892632 2.481664 4.745544 5.664828 5.718237 6.975636 6.989408 3.295620 3.436270 5.639135 4.580967 3.376656 1.541332 8.249610 8.282581 9.368568 9.379691 4.594447 0.000000 9.054093 6.651190 5.406790 2.194227 1.107965 3.181675 2.194823 3.185583 4.335226 3.006614 4.439325 4.889720 6.770353 5.516538 3.021316 4.454357 4.330495 4.902868 7.237769 5.902845 0.000000 9.295012 6.330972 5.409613 2.194958 1.108021 3.180708 2.195097 3.185120 4.336591 3.005786 4.438054 4.890842 6.759087 5.543038 3.022839 4.454321 4.331936 4.903653 7.565157 5.491724 1.775090 0.000000 6.801213 3.953211 2.737176 2.158406 2.898506 3.450309 4.284875 4.514473 2.204673 1.094422 3.939433 3.461821 4.204695 2.583127 5.541603 5.904053 6.718129 6.866277 4.989822 2.922633 3.017289 3.010891 0.000000 6.233944 8.354704 4.642496 3.449283 4.602592 2.186316 4.291250 2.964053 3.461923 3.941026 1.095846 2.166041 4.946046 5.960206 5.424756 3.197978 5.546075 4.606326 5.202317 6.612255 5.314831 5.313789 5.035224 0.000000 3.942112 6.795582 2.725593 3.900350 5.409029 3.419634 5.763072 4.773615 2.198250 3.457632 2.153473 1.093786 2.569931 4.192477 7.108814 5.458232 7.579528 6.864914 2.902739 4.986976 5.967183 5.970917 4.382106 2.459858 0.000000 2.974392 4.600169 2.111531 5.799882 7.186255 6.150170 8.149581 7.619013 3.388527 4.561050 5.354563 3.953837 1.104223 2.570860 9.549660 8.639521 10.379492 9.973119 2.168926 3.148079 7.512295 7.403245 4.726442 5.986361 3.612650 0.000000 2.943363 5.729678 2.133600 5.044578 6.538485 5.019328 7.225285 6.457217 2.715873 4.100055 3.986029 2.655872 1.104028 3.370137 8.615625 7.304660 9.263783 8.684383 2.181443 3.953273 7.044127 6.860520 4.655506 4.438750 2.060357 1.770411 0.000000 4.593726 2.976783 2.111841 5.340858 6.448473 6.153341 7.695091 7.537546 3.385173 3.951446 5.816693 4.555832 2.570489 1.104377 9.032827 8.773290 10.085205 9.967654 3.144257 2.169471 6.473862 6.615610 3.623479 6.710165 4.710934 2.316992 3.591892 0.000000 5.723720 2.941366 2.133380 3.975408 4.875335 5.029135 6.215731 6.276927 2.708792 2.647728 5.065838 4.092147 3.369275 1.104179 7.492076 7.603155 8.631272 8.676007 3.948366 2.180750 4.783811 5.053732 2.064934 6.090342 4.640598 3.591782 4.229746 1.770577 0.000000 11.523543 9.303307 8.040696 4.325635 2.947372 4.535086 2.180673 3.461354 6.777012 5.576385 5.923869 6.893826 9.297473 8.347351 1.096377 3.955254 2.185522 3.453967 9.836654 8.504568 3.067149 3.069321 5.792525 6.416640 7.931940 10.101151 9.310919 9.373202 7.743149 0.000000 8.885438 10.132507 6.928965 4.282327 4.608460 2.950910 3.465706 2.188529 5.564762 5.416066 3.191931 4.593155 7.503442 8.044060 3.954866 1.095979 3.453354 2.182397 7.768470 8.559184 5.321844 5.321640 6.392216 2.690161 5.123054 8.529385 7.056231 8.925056 7.930243 5.051200 0.000000 12.456644 11.414049 9.491655 5.795304 4.819380 5.366947 3.427428 3.916667 8.105269 7.187414 6.518667 7.785183 10.542240 10.099816 2.182061 3.449193 1.095719 2.178873 10.964321 10.357457 5.143973 5.145805 7.688981 6.598911 8.671106 11.461472 10.356344 11.114382 9.618626 2.514449 4.351543 0.000000 11.333528 11.755245 9.044175 5.776590 5.423401 4.786204 3.914481 3.429950 7.631717 7.123523 5.489557 6.891075 9.806003 9.974100 3.449888 2.177208 2.177401 1.095971 10.105991 10.376602 5.982967 5.983915 7.917774 5.169245 7.549364 10.807495 9.430256 10.927058 9.690702 4.352647 2.509691 2.500444 0.000000 2.435503 6.652808 2.788151 5.162573 6.604719 5.059380 7.209511 6.419340 3.110568 4.355632 4.056119 2.921065 2.209022 3.879994 8.560374 7.203045 9.158465 8.556897 1.099187 5.170717 6.800539 7.260149 4.948500 4.433551 2.402265 3.103257 2.564914 3.869390 4.251104 9.270313 6.935946 10.234393 9.271529 0.000000 2.434200 5.711239 2.803625 5.965981 7.312438 6.245159 8.203289 7.652126 3.762859 4.849775 5.461969 4.185079 2.206916 3.234774 9.569102 8.617661 10.354623 9.928660 1.100057 4.589467 7.356758 7.832793 5.069175 6.033377 3.853291 2.514372 3.108763 2.735868 3.662472 10.133432 8.489966 11.421309 10.734487 1.807545 0.000000 6.652935 2.435595 2.786518 4.088364 4.880700 5.112369 6.175672 6.275574 3.123104 2.943386 5.217659 4.370437 3.881613 2.209204 7.402115 7.577565 8.531556 8.604358 5.169978 1.099141 5.229952 4.578760 2.425530 6.215647 4.948647 3.871582 4.254680 3.103850 2.565286 7.632020 7.928682 9.494705 9.611284 5.574493 5.302175 0.000000 5.715386 2.434512 2.805187 5.481716 6.504073 6.285857 7.721916 7.601643 3.777905 4.204824 6.015425 4.868234 3.240989 2.207130 9.016850 8.819863 10.063437 9.973255 4.593175 1.100007 6.848188 6.314770 3.875700 6.892145 5.072393 2.742374 3.671266 2.514448 3.108339 9.334943 8.994480 11.070054 10.926522 5.306583 4.697274 1.807222 0.000000 0.3651470 0.1280737 0.0967459 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 11033 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.88D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1631.45721845182 -1631.55889493330 -0.101676481481 -1631.71561229222 -0.156717358921 -1631.71232749779 0.003284794429 -1631.72986574190 -0.017538244106 -1631.73563238147 -0.005766639566 -1631.73565578223 -0.000023400763 -1631.73566930421 -0.000013521978 -1631.73589585218 -0.000226547975 -1631.73589582435 0.000000027828 -1631.73589609574 -0.000000271382 -1631.73589631184 -0.000000216106 -1631.73589633726 -0.000000025419 -1631.73589633827 -0.000000001005 -1631.73589633826 0.000000000004 -1631.73589633824 0.000000000022 -1631.73589634 16 1.626785292072e+03 -7.143234073875e+03 2.232805086822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 983040000 MDV= 490619877 LenX= 490619877 LenY= 490556936 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15555985e-01 -1.57102236e-01 5.09310269e-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 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025391498 0.029742412 -0.010307889 0.016240870 -0.035038150 0.012038039 -0.015837791 0.002996131 -0.000917081 -0.002955395 -0.004618509 0.002131539 0.000128268 0.012756171 -0.004415239 -0.008175973 -0.004926151 0.001543352 0.006554859 -0.009635015 0.003061485 0.004355376 -0.005225981 0.001706493 0.032922829 0.002758374 -0.001246562 -0.016006023 -0.011575648 0.002301398 0.007084777 0.005194139 -0.001997856 -0.009216754 0.016710907 -0.003583045 0.017355758 -0.009745320 -0.005336309 0.017882400 0.004870023 0.006150298 -0.001600305 -0.006104606 0.002058759 -0.006912984 0.011753743 -0.003777615 -0.014860980 0.004236592 -0.001223304 -0.009327629 0.003577296 -0.001091137 -0.022227826 -0.014568873 0.014921508 -0.016462350 0.019708863 -0.016389687 0.000687951 -0.008354578 0.005575426 0.000569755 -0.010145605 0.000457805 0.006872877 -0.004954649 0.001530852 -0.002225674 0.006220135 -0.002001434 0.007960753 0.001110672 -0.000527225 0.006112412 -0.002773419 -0.001152251 -0.006763126 0.004313301 -0.000387504 0.006304788 0.001254308 0.001558117 -0.007512505 -0.002653206 0.000242228 -0.002029167 -0.007284491 0.002398788 0.002204403 0.006803261 -0.002252975 -0.006354642 -0.000852437 0.000338068 -0.004847600 0.003833604 -0.001198740 -0.005148086 0.001189418 0.000783729 0.001987402 -0.004262156 0.002081571 -0.005218092 0.000197298 -0.001130801 0.003065928 0.003492150 -0.001942800 0.035038150 0.009563079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1631.75540794621 -1631.75567280178 -0.000264855572 -1631.75567285536 -0.000000053577 -1631.75586423103 -0.000191375672 -1631.75586405778 0.000000173251 -1631.75586464218 -0.000000584404 -1631.75586477650 -0.000000134316 -1631.75586478634 -0.000000009837 -1631.75586478701 -0.000000000674 -1631.75586478712 -0.000000000110 -1631.75586478707 0.000000000050 -1631.75586479 11 1.625445979183e+03 -7.082983554528e+03 2.203460859119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 983040000 MDV= 490619877 LenX= 490619877 LenY= 490556936 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= 31375 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 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 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 -100.695409 -100.694805 -14.043104 -9.966283 -9.965613 -9.960327 -9.959929 -9.959796 -9.916523 -9.911071 -9.910348 -9.910048 -9.909264 -9.908451 -9.908228 -9.905571 -9.903463 -9.903352 -9.902590 -9.902479 -9.174006 -9.173404 -6.999672 -6.999076 -6.986239 -6.985984 -6.985635 -6.985375 -0.889783 -0.807104 -0.782957 -0.777287 -0.763744 -0.727558 -0.704117 -0.695994 -0.673399 -0.668289 -0.631747 -0.625251 -0.590921 -0.585869 -0.559185 -0.530109 -0.523594 -0.515931 -0.488464 -0.467247 -0.459245 -0.436461 -0.434988 -0.425503 -0.415927 -0.410434 -0.400926 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15.955039 15.956386 21.398430 21.398426 20.479978 20.479958 20.497425 20.497769 20.497429 20.497780 1.784240 1.466302 2.232725 2.200735 1.778630 1.570883 1.954025 1.782450 1.670362 1.815111 1.925062 1.583463 1.643866 1.619906 1.443815 1.499679 1.411866 1.421402 1.165246 1.248400 1.233866 1.163318 1.153900 1.348508 1.266707 1.383160 0.909977 1.311797 1.277540 1.397313 1.389352 1.697721 1.528111 1.384483 1.568108 1.280445 1.405234 1.084673 1.574115 0.999037 1.452918 1.483415 1.453343 1.429049 2.335514 2.171274 2.272729 2.268897 1.159034 1.355951 1.166767 1.531338 1.495801 1.634123 2.198539 1.866964 2.042618 1.623140 1.146893 1.159914 1.303930 1.507749 1.151690 1.349616 1.220859 1.291361 1.260929 1.464349 1.491566 1.093141 1.191211 1.722558 1.087783 1.287796 1.395671 1.140759 1.287934 1.292057 1.245861 1.275619 1.285573 1.462534 1.327229 1.300169 1.689021 1.370307 1.250546 1.345279 1.168249 1.416471 1.570004 1.758818 1.307078 1.317819 1.564408 1.453059 1.374555 1.474527 1.525156 1.773183 1.351012 1.751239 2.085948 1.208780 1.699291 1.568915 1.586295 1.814008 2.007401 1.680914 2.029851 2.048229 2.057049 2.064735 2.047291 1.872538 1.558995 1.954761 1.887068 2.228046 1.902090 2.195951 2.332840 2.252327 2.481587 2.088899 1.701679 1.505040 1.779197 2.251869 1.858087 1.746330 2.088218 2.120706 2.280489 1.809664 2.066491 2.502467 3.205596 2.892084 2.785275 3.077316 2.648069 2.477999 2.861776 2.617934 2.952787 3.080428 2.588333 2.959859 2.628810 2.808212 2.608426 2.650663 2.563674 2.327238 2.586821 2.878922 2.708319 3.011215 3.052391 2.987925 2.951887 3.004782 2.984869 2.890103 3.074385 2.996614 2.927182 2.973790 2.808796 2.842558 2.845888 2.646858 2.580765 2.881001 2.821097 2.701815 2.747486 2.777016 2.759746 2.803957 2.788865 2.886319 2.920363 2.914183 2.828247 2.846707 2.974372 2.909109 2.863838 2.961104 2.893148 4.092103 16.530980 16.521507 16.522008 16.527139 16.558755 16.563775 34.761265 34.768486 57.411385 57.407447 57.408930 57.407266 57.412662 57.378184 57.407411 57.400114 57.388168 57.408361 57.413502 57.396037 57.390364 57.394663 57.403075 57.387413 57.383677 80.070340 561.711220 561.728484 1.625445979183D+03 PT2133.100S Mon Jan 8 05:19:40 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.007038 -0.006954 -0.176367 0.296346 -0.695316 0.196993 0.279213 0.178169 0.515869 -0.620963 -0.457532 -0.399903 -0.407454 -0.407406 -0.435942 -0.407436 -0.244830 -0.247487 -0.639726 -0.641028 0.248117 0.247426 0.257426 0.245971 0.237811 0.247121 0.256804 0.249797 0.256763 0.248114 0.242751 0.228503 0.227923 0.297201 0.269034 0.297719 0.270312 0.00000 -9.96033 -9.95993 -9.95980 -9.91652 -9.91107 -9.91035 -9.91005 -9.90926 -9.90845 -9.90823 -9.90557 -9.90346 -9.90335 -9.90259 -9.90248 -9.17401 -9.17340 -6.99967 -6.99908 -6.98624 -6.98598 -6.98564 -6.98537 -0.88978 -0.80710 -0.78296 -0.77729 -0.76374 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22404 0.97398 1.01232 1.08151 0.92871 1.79480 1.79166 1.80093 0.22839 0.22862 0.22791 0.81728 0.77735 0.89502 0.81878 0.76622 0.94912 0.74383 1.22404 0.97398 1.01233 1.08149 0.92860 1.79985 1.78716 1.80037 0.22801 0.22897 0.22795 0.88151 0.72014 0.88793 0.91740 0.67967 0.93763 1.15909 0.83119 0.80378 0.73776 0.93724 0.95185 1.20033 0.04467 0.11778 0.40040 1.17439 0.81367 0.75240 0.44981 0.92346 0.89185 0.76555 -0.10951 -0.14220 0.17897 1.17421 0.81413 0.72002 0.69277 0.85972 0.91227 0.92821 0.19201 0.16784 0.24137 1.17430 0.81375 0.74976 0.45806 0.90673 0.90872 0.80992 -0.05461 -0.14622 0.19164 1.17438 0.81377 0.75319 0.42645 0.91734 0.88893 0.77762 -0.08720 -0.12285 0.18510 1.17436 0.81373 0.75382 0.45305 0.91143 0.91078 0.78541 -0.06335 -0.11844 0.19393 1.17441 0.81408 0.76484 0.31012 0.82173 0.93530 0.80832 -0.09404 -0.18752 0.17002 1.17425 0.81394 0.73650 0.59827 0.91859 0.91058 0.82585 0.13859 0.21635 0.27380 1.17436 0.81398 0.74722 0.56923 0.91824 0.92750 0.77205 0.11775 0.15573 0.23545 1.17430 0.81409 0.74413 0.54332 0.92481 0.89676 0.81612 0.08735 0.11903 0.26619 1.17432 0.81424 0.73468 0.63208 0.88816 0.84901 0.90234 0.16784 0.09559 0.13046 1.17432 0.81424 0.73455 0.63229 0.93936 0.80277 0.89769 0.20168 0.06206 0.12929 1.17436 0.81404 0.74833 0.56777 0.91876 0.92364 0.77904 0.04799 0.20590 0.24480 1.17436 0.81404 0.74872 0.54827 0.91464 0.92356 0.78149 0.05934 0.18938 0.24554 1.17441 0.81417 0.75470 0.52175 0.93262 0.89754 0.77197 0.14151 -0.00081 0.23283 1.17442 0.81414 0.75491 0.52351 0.92285 0.90983 0.76855 0.06394 0.06846 0.23499 1.17450 0.81407 0.73697 0.77148 0.86654 0.79517 0.91480 0.22130 0.13916 0.15217 1.17450 0.81406 0.73716 0.77169 0.93855 0.72851 0.90888 0.27202 0.09263 0.14866 0.50549 0.24976 0.50547 0.25032 0.51787 0.23645 0.51631 0.24533 0.51822 0.25028 0.51386 0.23882 0.51269 0.23759 0.51387 0.23706 0.51287 0.23717 0.51656 0.24384 0.51656 0.24678 0.51612 0.25963 0.51622 0.25979 0.51092 0.19424 0.51086 0.22134 0.51135 0.19336 0.51081 0.22065 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 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060461 -0.060848 -0.184090 0.301595 -0.702559 0.187928 0.273259 0.185296 0.482741 -0.606720 -0.431512 -0.386105 -0.388721 -0.388246 -0.424627 -0.399325 -0.240690 -0.235602 -0.586162 -0.586667 0.244757 0.244209 0.245681 0.238364 0.231493 0.247322 0.249716 0.249067 0.249956 0.239592 0.236654 0.224245 0.223993 0.294833 0.267801 0.295286 0.268549 0.00000 -2.31108523e-01 -1.52815372e-01 4.19602211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5874 -0.3884 0.1067 0.7123 -136.3644 -140.2125 -133.7823 -0.1228 -0.8329 -3.8934 0.4221 -3.4261 3.0041 -0.1228 -0.8329 -3.8934 -342.9988 35.5915 -0.0441 -183.6580 -13.4057 -3.1352 -50.8925 0.6501 -5.1380 8.1329 -10359.9625 -3517.1462 -310.8301 -175.3335 -43.3822 19.1689 -73.9944 -17.0155 -14.8134 -2627.0263 -1814.3892 -596.9547 -79.1741 -7.0460 -5.4327 0 -1631.7558648 7.489E-9 1.045E-4 0.3137851,-2.5472367,2.2334516,-0.0912708,-0.6192164,-2.8946573 C01 [X(C17H17Cl2N1)] -0.2311085 -0.1528154 0.0419602 @ -0.000003247 0.000019621 0.000000751 -0.000002220 -0.000021476 0.000004250 0.000480314 -0.000019525 0.000010841 -0.000066522 0.000044097 -0.000003090 0.000031409 -0.000360085 0.000117587 0.000060972 -0.000020711 0.000009604 -0.000075921 0.000101868 -0.000026673 -0.000029718 0.000019680 -0.000011769 -0.000430379 0.000075291 -0.000056518 0.000231207 0.000057579 0.000011424 -0.000144972 0.000048899 -0.000033119 0.000231293 -0.000114824 0.000020188 -0.000131080 0.000000284 0.000329974 -0.000109580 0.000014456 -0.000317972 0.000010370 -0.000055572 0.000015938 0.000051607 -0.000007382 -0.000005665 -0.000021272 -0.000009276 -0.000000458 -0.000040636 0.000030053 -0.000016511 -0.000018581 -0.000087785 -0.000225047 0.000019482 0.000100361 0.000208764 -0.000004659 0.000099289 -0.000003947 -0.000005903 0.000075863 -0.000045688 -0.000061283 -0.000024178 0.000005029 -0.000001981 0.000019762 -0.000013588 -0.000049644 0.000022358 0.000009782 0.000066405 -0.000019306 -0.000080660 0.000038821 -0.000015002 -0.000118740 0.000047179 0.000001069 0.000080034 0.000025445 0.000003042 0.000147553 -0.000004899 -0.000025186 0.000011949 -0.000014913 0.000038603 -0.000022336 -0.000034655 0.000003434 -0.000003715 -0.000019087 0.000000774 -0.000010634 -0.000032081 0.000022146 0.000030532 0.000008820 -0.000013338 0.000075599 -0.000017657 -0.000009322 -0.000028234 0.000017564 0.000004437 -0.000065435 289.09459999999984 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227160 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H17Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.09459999999984 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24777.inp" -scrdir="/scratch/" chk=000227160-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 000227160 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000469 0.000103 0.032390 0.008237 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.265750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.3208674403 250 572 250 80 80 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 37 37 37 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 0 289.09459999999984 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.384519 0.000000 4.152466 4.152531 0.000000 7.288961 6.041236 3.751428 0.000000 8.779264 6.642200 5.114355 1.525790 0.000000 7.176274 7.215199 4.276261 1.426696 2.416450 0.000000 9.423878 8.095264 6.127957 2.387364 1.526064 2.355522 0.000000 8.572732 8.367437 5.725314 2.358829 2.420732 1.472758 1.430072 0.000000 4.961276 4.965678 1.417057 2.451393 3.914917 2.859254 4.781467 4.310291 0.000000 6.333045 4.797665 2.479001 1.400967 2.638442 2.467477 3.766307 3.693705 1.432222 0.000000 6.021847 7.331163 3.771464 2.445918 3.746336 1.410746 3.744265 2.634713 2.478277 2.845315 0.000000 4.790238 6.339310 2.477979 2.806762 4.318137 2.440739 4.742181 3.868613 1.432271 2.458348 1.409019 0.000000 2.808747 5.011218 1.472353 4.971916 6.422373 5.191975 7.280653 6.663920 2.520804 3.834841 4.329312 2.920657 0.000000 5.007147 2.809235 1.471985 4.322255 5.414988 5.204769 6.673431 6.561850 2.519982 2.921780 4.997725 3.833231 2.511689 0.000000 10.799453 9.249656 7.522455 3.772903 2.651404 3.689494 1.404813 2.462391 6.184765 5.127800 5.029569 6.113465 8.685450 8.008146 0.000000 9.283011 9.731276 6.869043 3.745972 3.760359 2.628105 2.466546 1.413116 5.458585 5.030740 3.348023 4.735776 7.641626 7.831624 2.858904 0.000000 11.368204 10.498856 8.422145 4.756668 3.903265 4.272811 2.433262 2.820995 7.028395 6.155760 5.428260 6.689471 9.453026 9.075477 1.418851 2.461295 0.000000 10.680683 10.709233 8.137441 4.742979 4.328522 3.861286 2.818580 2.434852 6.720395 6.112710 4.738732 6.107594 8.991901 8.995474 2.461544 1.414673 1.417109 0.000000 1.892144 6.007000 2.482066 5.593722 7.038863 5.679825 7.803056 7.107162 3.286111 4.569888 4.727831 3.421398 1.541360 3.373638 9.186527 7.987625 9.879991 9.346112 0.000000 6.007155 1.892631 2.481665 4.745545 5.664828 5.718237 6.975637 6.989409 3.295620 3.436270 5.639135 4.580968 3.376655 1.541332 8.249611 8.282581 9.368568 9.379692 4.594447 0.000000 9.054094 6.651190 5.406791 2.194228 1.107964 3.181675 2.194823 3.185583 4.335227 3.006615 4.439326 4.889720 6.770353 5.516538 3.021316 4.454358 4.330495 4.902868 7.237769 5.902845 0.000000 9.295011 6.330971 5.409613 2.194957 1.108021 3.180707 2.195097 3.185120 4.336591 3.005786 4.438054 4.890841 6.759087 5.543038 3.022840 4.454321 4.331936 4.903654 7.565157 5.491724 1.775089 0.000000 6.801212 3.953210 2.737176 2.158406 2.898505 3.450308 4.284876 4.514473 2.204673 1.094422 3.939432 3.461821 4.204695 2.583126 5.541604 5.904053 6.718129 6.866277 4.989822 2.922633 3.017290 3.010891 0.000000 6.233943 8.354704 4.642496 3.449283 4.602592 2.186316 4.291250 2.964053 3.461924 3.941027 1.095847 2.166041 4.946046 5.960207 5.424756 3.197978 5.546075 4.606325 5.202317 6.612256 5.314831 5.313788 5.035224 0.000000 3.942111 6.795582 2.725593 3.900350 5.409028 3.419634 5.763073 4.773616 2.198250 3.457632 2.153473 1.093786 2.569931 4.192477 7.108814 5.458232 7.579528 6.864915 2.902738 4.986976 5.967183 5.970917 4.382106 2.459859 0.000000 2.974392 4.600169 2.111530 5.799882 7.186254 6.150169 8.149581 7.619013 3.388526 4.561049 5.354562 3.953837 1.104223 2.570860 9.549660 8.639521 10.379491 9.973119 2.168926 3.148079 7.512295 7.403244 4.726441 5.986361 3.612649 0.000000 2.943362 5.729678 2.133600 5.044578 6.538484 5.019328 7.225285 6.457217 2.715873 4.100055 3.986028 2.655872 1.104028 3.370137 8.615625 7.304660 9.263782 8.684383 2.181442 3.953273 7.044127 6.860519 4.655505 4.438750 2.060356 1.770411 0.000000 4.593726 2.976783 2.111841 5.340859 6.448473 6.153340 7.695092 7.537546 3.385173 3.951446 5.816693 4.555833 2.570489 1.104378 9.032828 8.773290 10.085205 9.967655 3.144257 2.169471 6.473863 6.615609 3.623479 6.710165 4.710933 2.316992 3.591892 0.000000 5.723720 2.941366 2.133380 3.975408 4.875334 5.029134 6.215731 6.276927 2.708791 2.647727 5.065838 4.092147 3.369274 1.104179 7.492076 7.603154 8.631272 8.676006 3.948366 2.180751 4.783811 5.053731 2.064933 6.090342 4.640597 3.591782 4.229745 1.770578 0.000000 11.523543 9.303306 8.040696 4.325634 2.947372 4.535087 2.180673 3.461354 6.777012 5.576385 5.923869 6.893826 9.297473 8.347351 1.096377 3.955255 2.185523 3.453968 9.836654 8.504568 3.067148 3.069321 5.792525 6.416640 7.931940 10.101151 9.310919 9.373202 7.743148 0.000000 8.885438 10.132507 6.928965 4.282327 4.608460 2.950911 3.465705 2.188529 5.564763 5.416066 3.191932 4.593155 7.503442 8.044060 3.954866 1.095978 3.453353 2.182397 7.768470 8.559185 5.321844 5.321639 6.392216 2.690161 5.123055 8.529385 7.056231 8.925057 7.930242 5.051201 0.000000 12.456644 11.414049 9.491655 5.795303 4.819380 5.366947 3.427427 3.916666 8.105269 7.187414 6.518667 7.785183 10.542240 10.099815 2.182061 3.449193 1.095720 2.178873 10.964321 10.357458 5.143973 5.145805 7.688981 6.598910 8.671107 11.461471 10.356344 11.114382 9.618625 2.514449 4.351543 0.000000 11.333528 11.755245 9.044175 5.776590 5.423401 4.786205 3.914480 3.429950 7.631717 7.123524 5.489558 6.891075 9.806002 9.974100 3.449888 2.177208 2.177401 1.095971 10.105991 10.376603 5.982967 5.983916 7.917775 5.169245 7.549364 10.807494 9.430256 10.927058 9.690701 4.352648 2.509690 2.500444 0.000000 2.435503 6.652807 2.788150 5.162573 6.604718 5.059379 7.209511 6.419340 3.110567 4.355631 4.056119 2.921064 2.209022 3.879994 8.560374 7.203045 9.158464 8.556897 1.099186 5.170717 6.800539 7.260148 4.948499 4.433551 2.402264 3.103256 2.564914 3.869389 4.251103 9.270313 6.935947 10.234393 9.271529 0.000000 2.434200 5.711239 2.803625 5.965982 7.312438 6.245159 8.203289 7.652126 3.762859 4.849775 5.461969 4.185079 2.206917 3.234775 9.569102 8.617661 10.354623 9.928660 1.100057 4.589468 7.356759 7.832793 5.069175 6.033378 3.853291 2.514372 3.108763 2.735869 3.662472 10.133432 8.489966 11.421309 10.734488 1.807544 0.000000 6.652936 2.435594 2.786519 4.088364 4.880699 5.112368 6.175672 6.275574 3.123104 2.943386 5.217659 4.370437 3.881613 2.209204 7.402115 7.577565 8.531555 8.604358 5.169979 1.099142 5.229952 4.578760 2.425529 6.215648 4.948647 3.871582 4.254680 3.103850 2.565286 7.632020 7.928682 9.494704 9.611284 5.574493 5.302176 0.000000 5.715386 2.434512 2.805187 5.481716 6.504072 6.285857 7.721916 7.601644 3.777905 4.204824 6.015424 4.868235 3.240989 2.207130 9.016850 8.819863 10.063436 9.973255 4.593175 1.100006 6.848189 6.314769 3.875699 6.892145 5.072393 2.742374 3.671265 2.514448 3.108339 9.334942 8.994480 11.070054 10.926521 5.306583 4.697275 1.807222 0.000000 C17H17Cl2N 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 0 289.09459999999984 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,13,14,5,10,7,4,9,8,6,1,2,3/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37ClClNC3CC3C3C3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s3;s4s9;s6;s9s11;s3;s3;s7;s8;s15;s16s17;s1s13;s2s14;s5;s5;s10;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3651470 0.1280737 0.0967459 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65449 LenC2= 11033 LenP2D= 34666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.88D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1631.50144650196 -1631.58639474982 -0.084948247860 -1631.72804122758 -0.141646477768 -1631.72769075336 0.000350474219 -1631.75362177765 -0.025931024289 -1631.75563263351 -0.002010855856 -1631.75566303711 -0.000030403603 -1631.75568147385 -0.000018436736 -1631.75586961355 -0.000188139702 -1631.75586949456 0.000000118995 -1631.75586990451 -0.000000409952 -1631.75587013749 -0.000000232983 -1631.75587016165 -0.000000024158 -1631.75587016289 -0.000000001237 -1631.75587016292 -0.000000000029 -1631.75587016294 -0.000000000027 -1631.75587016 16 1.625445945730e+03 -7.082983514356e+03 2.203460831023e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 8.74D+02 2.39D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.44D+02 2.23D+00. 111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.46D-01 9.50D-02. 111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.94D-04 1.63D-03. 75 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.01D-08 2.66D-05. 13 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.10D-11 2.29D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.29D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.847 0.487 224.587 2.519 24.590 109.596 609.590 2.852 437.480 7.327 76.515 184.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3179.700S Mon Jan 8 05:33:11 2018 -100.69541 -100.69480 -14.04311 -9.96628 -9.96561 -9.96033 -9.95993 -9.95980 -9.91652 -9.91107 -9.91035 -9.91005 -9.90927 -9.90845 -9.90823 -9.90557 -9.90346 -9.90335 -9.90259 -9.90248 -9.17400 -9.17340 -6.99967 -6.99907 -6.98624 -6.98598 -6.98563 -6.98537 -0.88978 -0.80711 -0.78296 -0.77729 -0.76374 -0.72756 -0.70412 -0.69599 -0.67340 -0.66829 -0.63175 -0.62525 -0.59092 -0.58587 -0.55919 -0.53011 -0.52359 -0.51593 -0.48846 -0.46725 -0.45925 -0.43646 -0.43499 -0.42550 -0.41593 -0.41044 -0.40093 -0.39362 -0.38823 -0.38318 -0.38260 -0.36795 -0.36373 -0.36240 -0.35680 -0.35016 -0.34080 -0.33109 -0.32799 -0.31845 -0.31074 -0.29387 -0.29089 -0.27756 -0.26421 -0.26225 -0.26040 -0.25980 -0.22892 -0.22242 -0.21796 -0.17132 -0.05688 -0.04735 -0.04190 -0.02893 -0.02739 0.00589 0.05794 0.06075 0.07993 0.08359 0.08727 0.09109 0.09733 0.10169 0.10407 0.11299 0.11492 0.12783 0.13065 0.13775 0.14007 0.14492 0.15164 0.15528 0.16391 0.16799 0.17557 0.18029 0.19088 0.19678 0.20664 0.21326 0.21769 0.22315 0.22752 0.22982 0.23525 0.24328 0.25686 0.26100 0.26629 0.26867 0.27586 0.29210 0.29394 0.30114 0.30298 0.30796 0.31383 0.32362 0.32947 0.33728 0.34181 0.34886 0.35498 0.35908 0.36383 0.36591 0.36999 0.37672 0.38651 0.39181 0.40147 0.40944 0.41123 0.41251 0.41565 0.42055 0.42787 0.43043 0.43732 0.44518 0.45884 0.46906 0.47281 0.48720 0.49968 0.50527 0.51869 0.52780 0.53356 0.54297 0.55353 0.56127 0.58871 0.60146 0.61001 0.61994 0.62762 0.64188 0.64929 0.66440 0.68448 0.69247 0.70645 0.70730 0.71724 0.71974 0.73486 0.76110 0.76489 0.78426 0.80829 0.83519 0.85172 0.87057 0.87297 0.90430 0.91398 0.92707 0.93919 0.94262 0.95320 0.95982 0.97819 0.98824 1.00535 1.01264 1.01999 1.04734 1.07104 1.08326 1.09847 1.10788 1.11705 1.14004 1.14373 1.15766 1.16418 1.18316 1.20628 1.21093 1.22679 1.23308 1.27878 1.31233 1.40141 1.42869 1.45897 1.46952 1.47664 1.55109 5.89687 5.89828 5.89939 5.90256 5.91706 5.91816 8.65330 8.66714 22.27883 22.45526 22.47114 22.48269 22.53958 22.57077 22.58016 22.59928 22.60944 22.62486 22.65005 22.67294 22.70999 22.74220 22.76414 22.79707 22.82749 31.54197 217.52691 217.54266 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 Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.060459 -0.060853 -0.184113 0.301600 -0.702551 0.187933 0.273269 0.185271 0.482714 -0.606694 -0.431523 -0.386125 -0.388753 -0.388235 -0.424619 -0.399325 -0.240694 -0.235590 -0.586134 -0.586656 0.244758 0.244210 0.245680 0.238366 0.231504 0.247328 0.249729 0.249063 0.249956 0.239593 0.236659 0.224248 0.223988 0.294829 0.267794 0.295287 0.268545 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 Cl N C C C C C C C C C C C C C C C C C -0.060459 -0.060853 -0.184113 0.301600 -0.213583 0.187933 0.273269 0.185271 0.482714 -0.361015 -0.193158 -0.154620 0.108303 0.110783 -0.185025 -0.162666 -0.016446 -0.011601 -0.023511 -0.022824 0.00000 2.32996738e-01 1.49138791e-01 4.48718572e-02 3.61847423e+02 4.86778144e-01 2.24587490e+02 2.51932206e+00 2.45897598e+01 1.09596147e+02 -5.5291 -4.3627 -0.0022 -0.0020 0.0011 3.2340 25.3970 29.8919 37.6191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3476 29.8606 37.5884 38.5154 72.2030 106.9255 116.1506 142.8502 151.3418 191.5449 196.0185 208.2112 236.6033 242.2328 275.2555 306.5997 343.9074 378.3364 422.3099 432.4307 464.8938 485.6422 509.0057 540.3892 550.0784 574.1596 593.2504 641.5384 663.5650 692.5129 700.8988 706.5436 738.3868 746.2739 772.1608 781.3711 789.0940 811.5951 819.1620 849.2171 869.4961 875.0302 929.8292 942.1019 962.8950 965.3240 982.9716 995.0138 996.9028 1024.3729 1033.3627 1034.5810 1043.4755 1095.7452 1117.9854 1130.3279 1131.2896 1156.3037 1168.0543 1186.7267 1199.9630 1207.8056 1221.6503 1248.3376 1252.5503 1255.6258 1279.1680 1292.2762 1304.3609 1310.4096 1349.9622 1352.9313 1370.5710 1382.7703 1392.2559 1427.6070 1445.8129 1456.2474 1458.0526 1462.9568 1465.2455 1483.8123 1495.4688 1505.6213 1582.6406 1591.1824 1621.0030 1633.0317 2980.7132 3012.5153 3018.0529 3024.0528 3063.6552 3064.0407 3069.1072 3074.7608 3119.9670 3126.8248 3130.1116 3141.1912 3144.2353 3148.5864 3149.1347 3160.3194 3161.6136 7.4321 8.5757 9.9761 6.1329 4.6906 2.8593 2.5402 3.8391 3.8621 5.2582 10.4989 4.2098 2.2972 3.7555 3.9217 4.4951 4.0475 4.8977 2.7527 2.8621 3.2609 4.5336 3.3939 5.1133 5.0091 4.6574 2.9718 6.5065 6.9517 5.2238 4.5098 3.0346 1.7072 5.5524 1.9485 1.1289 1.1645 1.5797 4.3135 1.4554 1.3607 4.2326 1.6019 1.3958 2.4263 1.9185 1.3281 3.9157 1.5049 2.0580 4.2546 2.9100 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