Gaussian 09 GINC-KIMIK2133 CBGUSER 000005543 EM64L-G09RevD.01 14-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 288.5370999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24313.inp" -scrdir="/scratch/" chk=000005543.chk nprocshared=8 mem=31GB #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 000005543 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 35 35 35 32 16 14 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 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 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 3 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.7487 1.7363 1.7358 1.7723 1.8062 1.2291 1.4638 1.458 1.4041 1.5231 1.5237 1.0882 1.5232 1.5237 1.093 1.0961 1.0939 1.0957 1.0957 1.096 1.0938 1.0957 1.094 1.0953 1.0952 1.0958 1.0939 1.5057 1.0962 1.0952 1.3467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 100.9267 115.0035 122.4996 122.497 110.3402 110.5433 113.1526 111.2434 105.7833 105.6203 110.3448 110.5447 110.9476 111.2385 106.8592 106.7951 110.1607 113.57 110.8145 106.7535 107.4828 107.7957 110.7774 110.1955 113.5043 107.5284 107.7804 106.7989 110.2701 112.9037 111.1213 107.0484 107.6333 107.6314 111.0796 110.2881 112.8679 107.6595 107.622 107.0965 119.8228 116.2257 123.9436 110.5191 109.5047 109.2635 110.6456 110.7903 106.0083 112.9282 121.1044 125.9258 114.9751 122.9762 122.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 3 0.984 -179.9999 -179.9959 57.8661 -57.8369 61.6956 -61.7806 179.9913 -118.3033 118.2205 -0.0077 -118.3039 118.222 -0.0646 61.6951 -61.779 179.9344 1.027 179.998 -178.9719 -0.0009 173.2307 -67.0868 54.4182 -63.7003 55.9821 177.4871 50.5102 170.1927 -68.3023 -54.5689 -173.4368 66.8418 -177.5213 63.6108 -56.1106 68.1665 -50.7015 -170.4228 173.5117 -66.7975 54.247 -63.4177 56.273 177.3176 52.795 172.4857 -66.4697 -54.4365 -173.7189 66.5404 -177.3923 63.3253 -56.4154 66.3556 -52.9268 -172.6675 -93.0867 89.2522 28.3788 -149.2823 145.6552 -32.006 1.2552 -179.7392 178.7393 -2.2551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 8720 LenP2D= 26437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.70D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00384 0.00456 0.00457 0.00470 0.00597 0.00741 0.00922 0.01076 0.01450 0.01592 0.02024 0.02776 0.02894 0.03986 0.04286 0.05058 0.05174 0.05384 0.05480 0.05582 0.05610 0.05686 0.05705 0.05742 0.05772 0.05811 0.05946 0.06193 0.06224 0.07092 0.11629 0.13742 0.15272 0.15809 0.15947 0.15993 0.15999 0.16001 0.16004 0.16011 0.16021 0.16024 0.16101 0.16136 0.17223 0.17629 0.17835 0.18582 0.18725 0.20687 0.24503 0.24842 0.25009 0.25014 0.25305 0.26348 0.27637 0.29251 0.29966 0.30036 0.30120 0.30529 0.30950 0.31602 0.32397 0.33286 0.33632 0.34116 0.34132 0.34154 0.34162 0.34166 0.34200 0.34210 0.34266 0.34289 0.34363 0.34383 0.34447 0.34533 0.34761 0.35638 0.37280 0.40637 0.41902 0.47074 0.52453 0.56312 0.86175 RFO step: Lambda=-1.48272206D-07. 1 2 3 0.00142156 0.00000136 0.00000000 0.00000094 0.00000004 0.00000004 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 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 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 3.43529 3.38728 3.42232 3.63841 3.58960 2.38377 2.82998 2.85352 2.59031 2.92231 2.92280 2.08716 2.92064 2.92098 2.08912 2.08778 2.08882 2.08582 2.08566 2.08765 2.08880 2.08887 2.08184 2.08724 2.08700 2.08906 2.08212 2.82638 2.09467 2.07655 2.56797 1.68047 2.05572 2.15697 2.07048 1.94396 1.94323 1.86242 1.96463 1.87471 1.86892 1.95166 1.95109 1.82252 1.96354 1.88207 1.88479 1.91416 1.95321 1.93383 1.87721 1.89028 1.89321 1.93277 1.91260 1.95519 1.89012 1.89419 1.87701 1.91057 1.93313 1.93764 1.89366 1.88976 1.89803 1.93822 1.91169 1.93334 1.88954 1.89620 1.89377 2.08244 2.00814 2.19252 1.95854 1.81283 1.86787 1.94606 1.94722 1.92551 1.99776 2.07625 2.20916 1.98518 2.18059 2.11741 0.08733 -3.06835 2.03230 -0.07208 -2.10932 1.12138 -1.08715 -3.12081 -2.02713 2.04752 0.01386 -2.05413 2.00968 -0.02369 1.09403 -1.12534 3.12447 0.03893 -3.11777 -3.10963 0.01685 3.06820 -1.13314 0.98231 -1.01824 1.06360 -3.10412 1.03470 3.11654 -1.05119 -0.97950 -3.06354 1.13783 3.10655 1.02251 -1.05931 1.05019 -1.03385 -3.11567 3.04252 -1.15332 0.95720 -1.02803 1.05931 -3.11335 1.04853 3.13588 -1.03679 -0.95625 -3.04239 1.15247 3.11399 1.02786 -1.06047 1.03902 -1.04712 -3.13544 -1.24868 1.89843 0.77676 -2.35931 2.93846 -0.19762 -0.01002 3.12875 3.12584 -0.01858 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 0.00004 -0.00020 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00010 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00003 0.00008 -0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00035 -0.00046 0.00036 0.00036 0.00032 -0.00012 -0.00012 -0.00015 -0.00012 -0.00011 -0.00014 -0.00004 -0.00010 -0.00005 -0.00004 -0.00010 -0.00006 0.00008 -0.00004 0.00009 -0.00003 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 0.00009 0.00011 0.00011 0.00003 0.00005 0.00004 0.00009 0.00011 0.00010 0.00000 -0.00011 0.00002 -0.00009 0.00006 -0.00004 0.00003 -0.00012 0.00014 -0.00001 0.00011 -0.00002 0.00008 0.00017 0.00007 -0.00005 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00006 -0.00021 0.00002 0.00005 -0.00044 0.00000 0.00007 -0.00007 -0.00008 0.00014 -0.00003 0.00008 0.00034 -0.00047 -0.00003 -0.00018 0.00007 -0.00008 -0.00007 0.00031 0.00012 -0.00014 -0.00003 0.00006 0.00003 -0.00003 -0.00004 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-0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00009 -0.00019 0.00001 0.00003 -0.00054 0.00001 0.00002 -0.00002 -0.00007 0.00014 -0.00003 0.00007 0.00031 -0.00045 0.00000 -0.00015 0.00008 -0.00007 -0.00009 0.00026 0.00011 -0.00015 -0.00003 0.00006 0.00004 -0.00002 -0.00004 -0.00018 0.00034 -0.00002 -0.00006 -0.00006 -0.00009 0.00013 0.00000 0.00003 -0.00002 -0.00005 0.00007 0.00008 -0.00021 0.00001 0.00003 0.00002 -0.00023 -0.00001 0.00023 0.00008 -0.00004 -0.00001 0.00004 -0.00006 -0.00001 0.00010 -0.00014 0.00004 -0.00009 0.00004 0.00006 0.00156 0.00104 0.00006 -0.00001 0.00002 0.00087 0.00071 0.00119 0.00204 0.00188 0.00236 -0.00003 0.00018 -0.00010 -0.00115 -0.00093 -0.00121 0.00015 -0.00042 0.00132 0.00076 0.00165 0.00171 0.00156 0.00185 0.00191 0.00176 0.00154 0.00160 0.00145 0.00025 0.00041 0.00038 0.00016 0.00032 0.00030 0.00002 0.00018 0.00016 -0.00006 0.00000 0.00002 -0.00033 -0.00026 -0.00024 -0.00011 -0.00004 -0.00002 -0.00108 -0.00118 -0.00113 -0.00089 -0.00100 -0.00095 -0.00090 -0.00101 -0.00096 0.00008 -0.00054 0.00011 -0.00051 0.00008 -0.00054 -0.00047 -0.00071 0.00017 -0.00007 3.43542 3.38729 3.42240 3.63856 3.58968 2.38374 2.82999 2.85360 2.59027 2.92227 2.92278 2.08716 2.92068 2.92093 2.08909 2.08777 2.08884 2.08582 2.08567 2.08767 2.08879 2.08888 2.08183 2.08726 2.08700 2.08905 2.08214 2.82628 2.09447 2.07656 2.56800 1.67992 2.05573 2.15699 2.07045 1.94390 1.94338 1.86238 1.96471 1.87502 1.86847 1.95166 1.95094 1.82260 1.96347 1.88198 1.88505 1.91427 1.95306 1.93380 1.87728 1.89031 1.89319 1.93273 1.91242 1.95554 1.89011 1.89413 1.87695 1.91047 1.93326 1.93764 1.89369 1.88974 1.89798 1.93828 1.91177 1.93313 1.88956 1.89623 1.89379 2.08221 2.00812 2.19275 1.95861 1.81279 1.86786 1.94610 1.94715 1.92550 1.99786 2.07611 2.20920 1.98509 2.18063 2.11747 0.08890 -3.06731 2.03235 -0.07209 -2.10929 1.12225 -1.08644 -3.11962 -2.02509 2.04941 0.01622 -2.05417 2.00987 -0.02379 1.09288 -1.12627 3.12326 0.03908 -3.11819 -3.10831 0.01761 3.06986 -1.13143 0.98387 -1.01638 1.06551 -3.10237 1.03624 3.11814 -1.04974 -0.97925 -3.06313 1.13822 3.10671 1.02283 -1.05901 1.05021 -1.03367 -3.11551 3.04246 -1.15332 0.95722 -1.02835 1.05905 -3.11359 1.04843 3.13583 -1.03681 -0.95733 -3.04357 1.15134 3.11310 1.02685 -1.06142 1.03812 -1.04813 -3.13640 -1.24859 1.89789 0.77688 -2.35982 2.93854 -0.19816 -0.01049 3.12803 3.12601 -0.01865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000022 0.007347 0.001422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.830868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 13 14 13 7 8 13 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 15 31 32 16 1.8179 1.7925 1.811 1.9254 1.8995 1.2614 1.4976 1.51 1.3707 1.5464 1.5467 1.1045 1.5455 1.5457 1.1055 1.1048 1.1054 1.1038 1.1037 1.1047 1.1053 1.1054 1.1017 1.1045 1.1044 1.1055 1.1018 1.4957 1.1085 1.0989 1.3589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 8 6 6 6 9 9 10 6 6 6 11 11 12 7 7 7 19 19 20 7 7 7 22 22 23 8 8 8 25 25 26 8 8 8 28 28 29 4 4 5 4 4 4 15 15 31 1 1 14 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 14 8 13 13 9 10 17 10 17 17 11 12 18 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 6 6 15 31 32 31 32 32 14 16 16 3 15 15 96.2837 117.7839 123.5855 118.6295 111.3809 111.3391 106.7087 112.5652 107.4127 107.081 111.8219 111.789 104.4228 112.5024 107.8349 107.9907 109.6732 111.9107 110.8006 107.5565 108.305 108.4729 110.7397 109.5839 112.0244 108.2962 108.5289 107.545 109.4675 110.7603 111.0186 108.4985 108.2751 108.7493 111.0516 109.5319 110.7721 108.2629 108.644 108.5048 119.3149 115.0577 125.6219 112.2158 103.8673 107.021 111.501 111.5672 110.3235 114.4632 118.9606 126.5755 113.7423 124.9387 121.3188 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 13 13 13 8 8 8 13 13 13 7 7 7 13 13 13 7 7 8 8 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 12 12 12 18 18 18 6 6 6 11 11 11 18 18 18 4 4 31 31 32 32 1 1 14 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 13 13 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 5 6 15 31 32 9 10 17 9 10 17 11 12 18 11 12 18 4 5 4 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 16 1 16 1 16 2 3 2 5.0038 -175.8033 116.442 -4.1298 -120.8549 64.2505 -62.289 -178.8093 -116.1459 117.3145 0.7942 -117.6932 115.1465 -1.3575 62.683 -64.4773 179.0188 2.2307 -178.635 -178.1689 0.9654 175.795 -64.9244 56.2824 -58.3406 60.94 -177.8532 59.284 178.5646 -60.2286 -56.121 -175.5277 65.193 177.992 58.5853 -60.694 60.1715 -59.2352 -178.5145 174.3238 -66.0804 54.8437 -58.9017 60.6942 -178.3817 60.0766 179.6724 -59.4034 -54.7892 -174.3161 66.0318 178.4186 58.8918 -60.7603 59.5315 -59.9954 -179.6475 -71.5439 108.7722 44.5053 -135.1786 168.3613 -11.3226 -0.5739 179.2641 179.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195496 0.000000 4.343661 2.927892 0.000000 3.701540 5.066541 3.876380 0.000000 5.261325 6.910578 5.197697 2.611238 0.000000 6.205170 7.734709 6.061593 2.704102 2.325861 0.000000 6.471413 7.819203 6.356514 2.995091 3.654908 1.463820 0.000000 7.479697 9.084410 7.242131 4.095619 2.881411 1.457982 2.464272 0.000000 7.630510 8.506402 6.724218 4.030946 4.579697 2.452053 1.523103 2.967395 0.000000 7.098381 8.818627 7.681398 4.048985 4.583246 2.455586 1.523722 2.972513 2.514628 0.000000 8.083417 9.333453 7.115548 4.678598 3.052138 2.447434 3.519776 1.523171 3.547391 4.352930 0.000000 7.589288 9.625514 8.031308 4.698986 3.057214 2.450858 3.522153 1.523724 4.349323 3.554447 2.514612 0.000000 5.064480 6.640540 5.018673 1.772327 1.229112 1.404130 2.514567 2.509387 3.549005 3.551755 3.058806 3.063779 0.000000 2.715990 4.152246 3.161544 1.806173 2.816265 4.084170 4.717607 5.263060 5.710960 5.720670 5.573635 5.588170 2.759885 0.000000 1.748667 2.715418 2.703101 2.726912 4.318312 5.347100 5.704267 6.632769 6.644434 6.660133 6.984089 7.004742 4.129580 1.505732 0.000000 2.702672 1.736273 1.735776 3.547026 5.217986 6.145947 6.393367 7.445051 7.097973 7.491688 7.629094 8.002629 4.996852 2.541703 1.346675 0.000000 5.717201 6.929558 5.702472 2.421792 3.880759 2.139962 1.088161 3.417702 2.098940 2.097313 4.370444 4.373752 2.652464 4.226969 4.987443 5.614838 0.000000 8.266681 9.821081 8.001222 4.805964 3.944653 2.111848 2.486355 1.093028 2.653909 2.659943 2.116709 2.116347 3.411535 6.161407 7.457191 8.229973 3.565356 0.000000 7.973390 8.690230 7.100910 4.565934 5.529528 3.399165 2.161526 3.996658 1.096143 2.792474 4.634182 5.300426 4.418935 6.314281 7.063235 7.430639 2.368779 3.567020 0.000000 8.539653 9.523577 7.628686 4.899534 4.963136 2.813391 2.202021 2.758910 1.093893 2.782474 3.241774 4.128450 4.088272 6.511625 7.561100 8.060544 3.043457 2.119034 1.757670 0.000000 7.501758 8.045547 6.001695 3.871717 4.395216 2.675723 2.169443 3.263668 1.095713 3.470768 3.411680 4.743160 3.465405 5.396083 6.307905 6.604706 2.495930 3.202634 1.767416 1.769132 0.000000 6.543687 8.601662 7.723531 3.902753 4.400896 2.680686 2.169492 3.271571 3.470321 1.095672 4.749028 3.423933 3.469421 5.412651 6.335123 7.311462 2.492572 3.211391 3.799263 3.788880 4.312422 0.000000 7.444581 9.010608 8.051533 4.583788 5.533180 3.402130 2.162426 4.000326 2.792356 1.096027 5.302008 4.640902 4.421943 6.324678 7.080080 7.824908 2.368394 3.570983 2.623124 3.148534 3.799805 1.767805 0.000000 8.049381 9.812250 8.511848 4.913598 4.964312 2.814695 2.201731 2.762401 2.782578 1.093833 4.132908 3.244112 4.088817 6.518832 7.574078 8.420188 3.041931 2.125096 3.150166 2.603136 3.788769 1.768877 1.758046 0.000000 9.115312 10.416783 8.158817 5.753645 3.986697 3.394711 4.359009 2.162657 4.248528 4.970291 1.095726 2.791576 4.095794 6.617918 8.049816 8.706036 5.300003 2.403723 5.287589 3.688301 4.200674 5.390585 5.907034 4.524898 0.000000 7.661196 8.907326 6.657474 4.525287 2.468013 2.798188 4.097662 2.194046 4.326128 5.025491 1.093976 2.774483 2.884970 5.071721 6.524718 7.175382 4.789551 3.055215 5.419352 4.203394 4.045140 5.251433 6.015906 4.941411 1.760757 0.000000 8.218224 9.115369 6.739724 4.667512 3.517289 2.675791 3.438840 2.173018 3.063313 4.502835 1.095279 3.472730 3.311969 5.665678 6.970070 7.443487 4.201229 2.505849 4.103988 2.809440 2.672886 5.081561 5.310549 4.376590 1.768430 1.766997 0.000000 7.365617 9.623550 8.321939 4.702934 3.525628 2.680828 3.442249 2.172941 4.500068 3.070011 3.472263 1.095222 3.320229 5.691036 7.006362 8.089777 4.206646 2.503983 5.310243 4.370972 5.077820 2.686729 4.111392 2.808077 3.800647 3.779931 4.318224 0.000000 8.660920 10.690046 9.001147 5.770948 3.990117 3.397601 4.361767 2.163412 4.965875 4.258066 2.791246 1.095779 4.099512 6.630299 8.068208 9.048593 5.303505 2.404340 5.905093 4.519380 5.382477 4.216226 5.296527 3.694501 2.621201 3.142077 3.801140 1.768723 0.000000 7.120277 9.219261 7.652334 4.544747 2.472971 2.799682 4.098110 2.194056 5.021486 4.330100 2.775136 1.093920 2.888456 5.086112 6.545310 7.580183 4.790687 3.054794 6.013302 4.937763 5.245618 4.053017 5.423529 4.203218 3.144323 2.586025 3.780216 1.766799 1.761301 0.000000 2.713263 4.826025 4.158146 2.405444 2.693863 4.256940 5.052982 5.288128 6.211061 5.851420 5.696388 5.305926 2.910993 1.096234 2.152427 3.370492 4.688991 6.240386 6.879808 6.916878 6.023531 5.369567 6.543821 6.582428 6.671024 5.125292 5.990145 5.339950 6.325946 4.672531 0.000000 3.605486 4.449713 2.801884 2.401462 2.678693 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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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74384 1.22402 0.97460 1.01004 1.09346 0.92473 1.80235 1.80255 1.78322 0.22695 0.22739 0.22849 0.92306 0.92037 0.67970 0.90351 0.95073 0.54713 0.74385 1.22400 0.97476 1.00994 1.09833 0.90408 1.78506 1.79949 1.80327 0.22837 0.22757 0.22660 0.70285 0.88238 0.93759 0.56247 0.88062 0.90569 0.74385 1.22399 0.97487 1.00952 1.09949 0.91070 1.80205 1.80280 1.78298 0.22675 0.22719 0.22838 0.92120 0.92558 0.67794 0.89131 0.94352 0.52948 0.74103 1.22737 0.97733 1.00782 1.07757 0.82950 1.78971 1.79793 1.81014 0.21178 0.21060 0.20887 0.59430 0.69868 0.85203 0.31148 0.54389 0.90210 1.13243 0.85925 0.96550 0.85796 1.28691 1.05233 1.07270 0.40126 0.20632 0.39218 1.15915 0.83110 0.81460 0.70511 0.94363 0.95837 1.19049 0.02619 0.05447 0.43000 1.17430 0.81416 0.73606 0.52831 0.95180 0.77431 0.89236 0.15164 0.04735 0.04817 1.17430 0.81415 0.73767 0.52085 0.80738 0.90654 0.90274 0.08726 0.04767 0.00570 1.17421 0.81429 0.72722 0.67232 0.92089 0.91829 0.89022 0.20571 0.20551 0.15214 1.17421 0.81429 0.72723 0.67251 0.91113 0.92736 0.89077 0.18726 0.22123 0.15436 1.17420 0.81426 0.72425 0.69890 0.93448 0.92769 0.87134 0.22018 0.22144 0.13854 1.17420 0.81426 0.72430 0.69911 0.93179 0.91276 0.88870 0.21835 0.19475 0.16671 1.17443 0.81424 0.78892 0.35192 0.88085 0.87466 0.79276 0.11240 0.06818 0.20024 1.17421 0.81415 0.71858 0.79368 0.82163 0.88668 0.99819 -0.00087 0.11620 0.33483 1.17437 0.81406 0.74311 0.48753 0.89762 0.88032 0.79287 -0.01219 0.18833 -0.12370 1.17434 0.81405 0.73931 0.73648 0.83960 0.91193 0.83609 0.08908 0.24242 0.04940 0.52231 0.22580 0.52367 0.26332 0.51324 0.26327 0.51644 0.27045 0.51304 0.25073 0.51303 0.25068 0.51324 0.26329 0.51646 0.27055 0.51460 0.27421 0.51016 0.22424 0.51537 0.25964 0.51537 0.25968 0.51456 0.27427 0.51019 0.22419 0.50436 0.17790 0.50468 0.18545 3.0542 1.6290 -0.2063 3.4676 -118.7310 -126.0033 -125.3428 5.8364 0.6408 -0.1589 4.6281 -2.6443 -1.9838 5.8364 0.6408 -0.1589 277.6759 -7.9224 -2.4281 73.8085 -7.8849 -2.3573 74.6215 -10.2002 2.1732 0.5008 -7994.7223 -1051.9966 -1167.1683 22.4622 -36.7773 86.1473 18.6550 -12.1794 12.1522 -1509.0083 -1573.5370 -379.1678 15.8069 -4.0663 23.4362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267976 0.000000 4.467695 3.017734 0.000000 3.576186 5.349358 4.391524 0.000000 3.905409 6.630915 6.067607 2.770648 0.000000 5.009182 7.687162 7.118199 2.796686 2.341858 0.000000 5.646338 8.008602 7.400726 3.055771 3.711216 1.497561 0.000000 5.947613 8.875817 8.427415 4.229196 2.844882 1.510016 2.575080 0.000000 7.066343 9.266473 8.274473 4.062459 4.658182 2.514493 1.546422 3.135793 0.000000 5.946805 8.423925 8.306919 4.122991 4.650809 2.514082 1.546679 3.116302 2.572796 0.000000 6.763956 9.577699 8.770613 4.837609 3.050528 2.530588 3.650173 1.545537 3.735034 4.510613 0.000000 5.587047 8.756815 8.790004 4.875451 3.066312 2.530244 3.629075 1.545714 4.513668 3.680429 2.570317 0.000000 3.994592 6.595438 5.950777 1.925362 1.261437 1.370733 2.528376 2.478417 3.574469 3.582443 3.071892 3.087086 0.000000 2.791688 4.227054 3.210309 1.899536 2.864345 4.141034 4.810621 5.310960 5.821065 5.797118 5.661048 5.635054 2.848834 0.000000 1.817879 2.801711 2.772160 2.827294 3.895580 5.090678 5.635968 6.260183 6.835738 6.327509 6.828863 6.316660 3.885807 1.495654 0.000000 2.746570 1.792473 1.811013 3.828934 5.214418 6.333864 6.725930 7.569492 7.864913 7.400410 8.120415 7.663763 5.159962 2.550654 1.358912 0.000000 5.182863 7.207385 6.506607 2.337591 3.835953 2.100868 1.104479 3.474884 2.152564 2.148397 4.448123 4.420604 2.574785 4.214025 4.959123 5.923516 0.000000 6.759856 9.639852 9.199092 4.865944 3.900790 2.081803 2.496583 1.105517 2.741751 2.731587 2.158117 2.160319 3.336761 6.178660 7.094966 8.368538 3.567718 0.000000 7.638554 9.616094 8.621750 4.602110 5.623309 3.463142 2.182282 4.156369 1.104804 2.805701 4.827425 5.444443 4.464278 6.454820 7.367429 8.285718 2.475951 3.643906 0.000000 7.715455 10.132668 9.224832 4.932423 4.995813 2.838737 2.211096 2.888911 1.105354 2.860688 3.374463 4.268208 4.071502 6.592814 7.633582 8.740776 3.092659 2.202134 1.783013 0.000000 7.154527 9.188331 7.864196 3.866464 4.494267 2.753874 2.195908 3.456021 1.103769 3.529948 3.652101 4.939599 3.501969 5.500081 6.673153 7.657267 2.498669 3.316632 1.790221 1.792561 0.000000 5.141465 7.688305 7.921853 3.973029 4.479019 2.751099 2.195301 3.423385 3.529361 1.103685 4.916819 3.575399 3.513810 5.455882 5.758518 6.825399 2.492440 3.300153 3.808320 3.876830 4.368886 0.000000 6.607612 8.798551 8.648793 4.652424 5.615453 3.461924 2.181307 4.142287 2.806277 1.104735 5.453325 4.773497 4.468709 6.429652 6.892209 7.839733 2.469327 3.638057 2.585931 3.191838 3.808006 1.789998 0.000000 6.652106 9.329587 9.257749 4.987440 4.992860 2.842004 2.212740 2.870910 2.860551 1.105346 4.259673 3.326987 4.082608 6.573747 7.160926 8.305876 3.090544 2.192230 3.188023 2.705756 3.878266 1.793117 1.782821 0.000000 7.616348 10.538555 9.829899 5.915593 3.968526 3.476438 4.499491 2.179286 4.475742 5.136538 1.105382 2.804565 4.102587 6.691891 7.815332 9.128154 5.398024 2.484611 5.519704 3.880538 4.489236 5.559947 6.071864 4.666091 0.000000 6.291857 9.052676 8.211340 4.637743 2.432279 2.844637 4.185711 2.193032 4.464559 5.147471 1.101663 2.837106 2.867225 5.098785 6.290172 7.574843 4.796004 3.083955 5.568914 4.298097 4.228375 5.385190 6.132695 5.041706 1.791164 0.000000 7.284650 9.883424 8.774485 4.845792 3.565745 2.762007 3.568131 2.198456 3.236926 4.645678 1.104521 3.530337 3.359046 5.825219 7.109203 8.329028 4.308008 2.503140 4.296962 2.891524 2.927663 5.235364 5.443484 4.479516 1.790962 1.793282 0.000000 5.321780 8.488755 8.807015 4.909717 3.588263 2.761595 3.531691 2.198935 4.627401 3.164345 3.530462 1.104395 3.382444 5.781721 6.251027 7.556342 4.259756 2.506977 5.408890 4.471136 5.234573 2.832698 4.219507 2.833386 3.809931 3.853298 4.374517 0.000000 6.586786 9.793881 9.847355 5.947090 3.980893 3.476845 4.483044 2.180346 5.147975 4.421614 2.805574 1.105483 4.114412 6.669874 7.369294 8.721957 5.375868 2.487653 6.070649 4.683839 5.593655 4.411301 5.466483 3.829041 2.585842 3.175926 3.810849 1.790804 0.000000 4.953489 8.146312 8.232044 4.677917 2.452467 2.844046 4.166307 2.193450 5.155285 4.410879 2.837915 1.101810 2.883621 5.068262 5.708748 7.064570 4.769063 3.085806 6.129310 5.053949 5.415235 4.148148 5.514556 4.253775 3.176301 2.660233 3.854102 1.792117 1.791436 0.000000 2.900865 4.890175 4.116720 2.417889 2.076802 3.891509 4.872960 4.810798 5.880761 5.856608 5.019177 5.000847 2.521396 1.108451 2.163541 3.347288 4.512851 5.789635 6.662958 6.499854 5.564899 5.519899 6.638611 6.480609 5.983241 4.320266 5.319941 5.289955 5.967797 4.297692 0.000000 3.758971 4.504592 2.699597 2.457183 3.576706 4.821662 5.410435 6.001121 6.206763 6.548476 6.150592 6.491948 3.569812 1.098861 2.157027 2.718222 4.750969 6.849176 6.797941 7.023471 5.711683 6.325656 7.109312 7.345480 7.201325 5.550135 6.158441 6.727964 7.496781 5.938278 1.811699 0.000000 0.6399076 0.1459140 0.1392186 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= 208 209 209 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 49208 LenC2= 8746 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.79D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 213 213 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2297.40656328283 -2296.70772460058 0.698838682242 -2297.46796736139 -0.760242760802 -2297.64552325327 -0.177555891887 -2297.76018051382 -0.114657260551 -2297.79765344862 -0.037472934801 -2297.80691950905 -0.009266060430 -2297.80830194802 -0.001382438969 -2297.80843411187 -0.000132163850 -2297.80844897818 -0.000014866311 -2297.80845357656 -0.000004598377 -2297.80845385207 -0.000000275505 -2297.80845381763 0.000000034434 -2297.80845407026 -0.000000252627 -2297.80845409022 -0.000000019963 -2297.80845409226 -0.000000002033 -2297.80845409231 -0.000000000049 -2297.80845409234 -0.000000000038 -2297.80845409 18 2.291482900633e+03 -8.729783206138e+03 2.493481650531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20160203e+00 6.40909778e-01 -8.11576691e-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 17 17 17 16 8 7 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 -0.010824475 0.003434111 0.028847497 -0.027163972 0.010999202 0.004689119 0.010105385 -0.001208889 -0.028992856 -0.011388724 0.058472176 0.008426493 -0.001738959 -0.055344065 -0.005754235 -0.033657752 0.009804545 0.005582445 0.011363125 0.010144486 0.000194320 0.000035127 -0.028585922 -0.003504059 -0.000623383 0.009217269 -0.010286573 0.001680675 0.005712338 0.011603557 0.004771981 -0.005285411 -0.012160605 0.006594120 -0.007611790 0.009150437 0.046984946 0.023483333 -0.002788778 -0.017955251 -0.025100423 -0.006717395 0.020733642 -0.010434797 -0.010666948 0.006264627 -0.003170881 0.012926535 -0.013564966 -0.005294031 0.000613349 -0.001870739 0.010330474 0.001495025 -0.000183205 0.006263707 0.000786944 0.006587605 -0.002821600 0.000210341 -0.003389995 -0.001305183 -0.004650816 -0.002421121 -0.002372676 0.004884821 -0.000220823 0.006300749 0.000712683 0.006487739 -0.002514903 -0.002121456 0.006937544 -0.002044521 -0.001166788 -0.004934668 -0.002858442 0.002803366 -0.000923263 0.004685186 -0.004553276 0.000198913 0.003380451 0.005659652 0.006900580 -0.002041567 -0.000849599 -0.005470483 -0.002275253 -0.002302668 -0.000205825 -0.001099858 0.003286448 0.000891598 -0.000857813 -0.005356980 0.058472176 0.013731317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2297.83794995983 -2297.83796009959 -0.000010139764 -2297.83796001443 0.000000085164 -2297.83796014730 -0.000000132867 -2297.83796016088 -0.000000013584 -2297.83796016438 -0.000000003500 -2297.83796016479 -0.000000000404 -2297.83796016475 0.000000000040 -2297.83796016477 -0.000000000026 -2297.83796016 9 2.290263267623e+03 -8.683817445211e+03 2.471427523490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.734475 -100.732375 -100.716635 -88.094818 -18.756362 -14.045939 -10.024064 -10.022799 -9.993269 -9.959964 -9.953969 -9.946252 -9.902446 -9.901945 -9.888309 -9.887643 -9.213173 -9.211075 -9.195424 -7.695517 -7.039614 -7.037645 -7.024744 -7.024697 -7.022766 -7.022296 -7.021753 -7.007338 -7.006708 -5.718625 -5.713969 -5.705107 -0.968342 -0.871268 -0.854943 -0.800023 -0.777321 -0.734715 -0.727130 -0.708147 -0.672876 -0.637600 -0.622568 -0.612823 -0.572513 -0.562421 -0.496449 -0.473737 -0.464553 -0.454783 -0.443201 -0.419739 -0.413797 -0.412615 -0.398078 -0.388191 -0.378214 -0.372972 -0.372334 -0.363226 -0.361293 -0.356977 -0.351504 -0.335243 -0.331708 -0.323981 -0.322564 -0.310246 -0.309207 -0.307389 -0.303803 -0.295684 -0.292020 -0.287146 -0.268559 -0.227991 -0.224182 -0.221925 -0.210732 -0.068134 -0.067761 -0.054637 -0.024529 -0.009579 0.016776 0.047202 0.062426 0.085651 0.087688 0.098776 0.111077 0.113083 0.113774 0.120210 0.132518 0.136489 0.146798 0.149401 0.160430 0.168353 0.169497 0.171549 0.173434 0.180488 0.192916 0.200561 0.203687 0.210873 0.212181 0.218307 0.232701 0.249169 0.254998 0.261963 0.271342 0.287569 0.294523 0.304317 0.312972 0.319488 0.325459 0.327307 0.330067 0.337810 0.343544 0.356431 0.357839 0.381183 0.386590 0.395309 0.411139 0.412302 0.414529 0.425220 0.436749 0.459641 0.476731 0.485812 0.493781 0.526729 0.531443 0.551431 0.581847 0.588764 0.601881 0.612193 0.638073 0.644726 0.650564 0.676371 0.684107 0.693921 0.707854 0.716671 0.722370 0.735288 0.754405 0.774802 0.786991 0.808506 0.824459 0.833900 0.867724 0.886254 0.915749 0.939469 0.945317 0.977369 0.984917 0.989590 1.008101 1.041147 1.059600 1.071384 1.087658 1.090337 1.095079 1.102887 1.110881 1.137323 1.144417 1.160668 1.169709 1.205989 1.210204 1.215936 1.262031 1.288951 1.311550 1.413641 1.467294 1.703365 5.142852 5.148828 5.273156 5.835365 5.839288 5.853610 5.858978 5.880096 5.884237 5.891795 5.906568 5.940260 7.439585 8.629171 8.779406 8.895479 22.282543 22.380189 22.487460 22.523570 22.577865 22.608170 22.622426 22.646810 22.647946 22.651371 31.508102 41.553126 191.691432 217.508978 217.670735 217.812360 137.016882 137.016896 137.016888 121.096097 29.116978 22.046436 15.957863 15.958391 15.957487 15.960329 15.960678 15.955760 15.956590 15.956595 15.956186 15.956247 21.398449 21.398414 21.398364 18.393169 20.478636 20.478339 20.498408 20.498277 20.498451 20.498601 20.478650 20.498002 20.498338 17.453372 17.460691 17.473015 2.500290 2.007315 2.289022 2.656960 3.087592 1.630186 1.977698 1.654593 2.347035 1.339421 1.366210 1.870233 1.698430 1.491271 2.196360 1.412428 1.345588 1.721403 1.678412 1.465523 1.334672 1.182456 1.271784 1.663805 1.553775 1.522236 1.533154 1.406208 1.216184 1.388769 1.092606 1.162119 1.533364 1.510453 1.306849 1.943110 1.586655 1.896116 1.199329 2.339357 2.414241 2.036108 2.592423 2.207145 2.119108 2.170559 1.925600 2.968133 2.090309 2.754217 2.228326 2.308791 2.201148 2.586148 1.110992 1.966446 1.018159 1.241800 1.157373 1.091343 1.400280 1.263048 0.909748 1.169786 1.180757 1.189035 1.267750 1.189706 0.982727 1.168312 1.044718 1.395996 1.161297 1.011975 1.174568 1.359923 1.314085 1.335904 1.661021 1.347208 1.395249 1.516982 1.878602 1.524396 1.562782 1.718116 1.560302 1.851551 1.582680 1.408607 1.738065 1.552411 1.567037 2.566260 2.065111 2.202978 2.291151 2.010211 2.358662 2.298488 2.154834 2.096406 2.422967 2.677178 2.809051 2.538325 2.358485 2.091288 1.841577 2.413283 3.134869 2.745058 2.499583 2.664499 3.026432 2.957317 2.867998 2.738414 2.998594 2.774370 3.044456 2.887300 2.591244 2.737303 2.833867 2.585173 2.922605 2.900069 2.848470 3.018606 2.768272 3.083874 2.883644 3.108005 2.959611 3.116620 3.114374 2.898117 3.274902 2.982651 3.421561 3.116994 2.651510 2.594155 2.619469 2.731057 2.827303 3.484069 2.751361 2.663772 2.917463 2.849762 2.588659 2.811745 3.108598 2.628793 3.024610 2.943802 3.973580 5.191087 13.869414 13.853039 13.886883 16.524002 16.516285 16.516808 16.564905 16.514266 16.565342 16.543930 16.576829 16.508494 29.758127 34.776975 34.827316 34.922911 57.396212 57.398561 57.413069 57.414324 57.403635 57.397154 57.371421 57.384737 57.390621 57.390162 80.071283 105.843927 495.247257 561.728871 561.905253 562.058134 2.290263267623D+03 PT3717.100S 2017-04-14T03:07:08.000+02:00 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 Cl Cl Cl S O N 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 0.033863 0.103097 0.078409 0.207876 -0.226831 -0.113105 -0.118452 -0.004258 -0.680793 -0.680335 -0.725274 -0.724930 -0.058600 -0.657273 0.157684 -0.432683 0.251889 0.213008 0.223488 0.213114 0.236237 0.236282 0.223470 0.212990 0.211187 0.265598 0.224993 0.224946 0.211173 0.265618 0.317741 0.309869 0.00000 -14.04594 -10.02406 -10.02280 -9.99327 -9.95996 -9.95397 -9.94625 -9.90245 -9.90195 -9.88831 -9.88764 -9.21317 -9.21108 -9.19542 -7.69552 -7.03961 -7.03765 -7.02474 -7.02470 -7.02277 -7.02230 -7.02175 -7.00734 -7.00671 -5.71863 -5.71397 -5.70511 -0.96834 -0.87127 -0.85494 -0.80002 -0.77732 -0.73472 -0.72713 -0.70815 -0.67288 -0.63760 -0.62257 -0.61282 -0.57251 -0.56242 -0.49645 -0.47374 -0.46455 -0.45478 -0.44320 -0.41974 -0.41380 -0.41262 -0.39808 -0.38819 -0.37821 -0.37297 -0.37233 -0.36323 -0.36129 -0.35698 -0.35150 -0.33524 -0.33171 -0.32398 -0.32256 -0.31025 -0.30921 -0.30739 -0.30380 -0.29568 -0.29202 -0.28715 -0.26856 -0.22799 -0.22418 -0.22193 -0.21073 -0.06813 -0.06776 -0.05464 -0.02453 -0.00958 0.01678 0.04720 0.06243 0.08565 0.08769 0.09878 0.11108 0.11308 0.11377 0.12021 0.13252 0.13649 0.14680 0.14940 0.16043 0.16835 0.16950 0.17155 0.17343 0.18049 0.19292 0.20056 0.20369 0.21087 0.21218 0.21831 0.23270 0.24917 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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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74385 1.22399 0.97487 1.01008 1.09510 0.92539 1.80026 1.80067 1.78614 0.22730 0.22778 0.22857 0.89412 0.89364 0.71246 0.88987 0.93011 0.63575 0.74386 1.22398 0.97495 1.01013 1.10053 0.90687 1.79403 1.80281 1.78997 0.22770 0.22745 0.22810 0.81616 0.92283 0.76302 0.76105 0.95492 0.67595 0.74386 1.22398 0.97501 1.00995 1.09856 0.91642 1.79971 1.80087 1.78625 0.22724 0.22766 0.22855 0.88785 0.89731 0.71363 0.88416 0.92457 0.62570 0.74109 1.22728 0.97872 1.00722 1.07948 0.87175 1.78884 1.79514 1.81005 0.21267 0.21185 0.20956 0.57155 0.65022 0.84161 0.39404 0.56827 0.95264 1.13251 0.85918 0.97000 0.87465 1.24954 1.03445 1.09707 0.41010 0.21895 0.41108 1.15923 0.83104 0.81987 0.71826 0.94555 0.95281 1.16537 0.03799 0.07701 0.41420 1.17440 0.81415 0.73578 0.55563 0.94557 0.74361 0.88535 0.13498 0.04581 0.05274 1.17442 0.81414 0.73744 0.54750 0.79233 0.87851 0.89538 0.09618 0.04385 0.02240 1.17425 0.81433 0.72605 0.68402 0.90174 0.91535 0.89181 0.18252 0.20092 0.17072 1.17425 0.81433 0.72597 0.68587 0.91822 0.92136 0.86970 0.20867 0.21053 0.13561 1.17423 0.81430 0.72341 0.70733 0.93029 0.91395 0.87001 0.21859 0.20428 0.14398 1.17423 0.81430 0.72355 0.70693 0.93431 0.90713 0.87265 0.21769 0.19404 0.15270 1.17458 0.81424 0.78441 0.38521 0.85689 0.85337 0.76139 0.08684 0.07136 0.19328 1.17429 0.81414 0.71405 0.84118 0.86708 0.89107 0.90532 0.14930 0.18894 0.17855 1.17452 0.81408 0.75486 0.44929 0.89311 0.83939 0.78762 -0.16896 0.19386 -0.05284 1.17451 0.81408 0.73519 0.78664 0.87419 0.90103 0.73176 0.06879 0.24538 0.07091 0.51613 0.24806 0.52065 0.28199 0.50890 0.26894 0.51112 0.27900 0.50933 0.25422 0.50914 0.25188 0.50893 0.26899 0.51114 0.27905 0.50954 0.27962 0.50629 0.22937 0.51101 0.26805 0.51116 0.26580 0.50953 0.28085 0.50620 0.22889 0.48829 0.17134 0.50497 0.20805 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 Cl Cl Cl S O N 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 0.000052 0.075660 0.028727 0.088016 -0.257518 -0.121322 -0.088007 -0.002147 -0.661707 -0.664511 -0.700392 -0.697522 0.018441 -0.723934 0.315074 -0.402468 0.235806 0.197360 0.222162 0.209880 0.236445 0.238982 0.222081 0.209807 0.210839 0.264336 0.220940 0.223039 0.209623 0.264915 0.340363 0.286980 0.00000 1.71084007e+00 7.33225055e-01 -1.81546971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3485 1.8637 -0.4614 4.7535 -118.0400 -125.7119 -124.9790 4.2244 3.6689 0.5924 4.8703 -2.8016 -2.0687 4.2244 3.6689 0.5924 287.1110 25.7692 -53.4205 81.7681 3.0624 -22.3169 66.6834 3.0987 -16.0245 -3.3022 -8140.2862 -1155.2553 -1149.2660 -175.7278 292.8568 -119.6725 98.6511 297.1056 93.1432 -1531.4499 -1523.8796 -397.0242 32.1532 105.0872 -50.8371 0 -2297.8379602 3.083E-9 2.036E-5 3.6209622,-2.0829483,-1.5380138,3.1407432,2.7277685,0.4404111 C01 [X(C10H16Cl3N1O1S1)] 1.7108401 0.7332251 -0.181547 @ -0.000005829 0.000007530 0.000019188 0.000012887 -0.000000489 0.000006081 -0.000005555 0.000012850 0.000001004 0.000011232 0.000042768 -0.000009674 -0.000046982 0.000019641 -0.000052379 -0.000003869 0.000018224 0.000035662 0.000035513 0.000011267 -0.000044794 0.000004559 0.000008702 0.000007613 -0.000018381 0.000006616 0.000006970 -0.000000885 -0.000002290 -0.000027153 0.000000755 -0.000007139 0.000000580 0.000008889 0.000000226 -0.000004245 -0.000015637 -0.000057549 0.000034039 0.000039786 -0.000026957 0.000034910 0.000071946 -0.000063843 0.000002198 -0.000038051 0.000015167 0.000019606 -0.000008723 -0.000006784 0.000024299 -0.000010051 0.000002048 -0.000015785 0.000007394 0.000006229 0.000003034 -0.000002258 -0.000017639 -0.000010161 -0.000013406 0.000002834 -0.000007778 -0.000000115 -0.000008229 0.000005233 0.000003604 0.000010944 -0.000002574 0.000003417 0.000005985 0.000017867 0.000006473 -0.000003822 -0.000008179 -0.000005025 -0.000000557 -0.000009954 -0.000004122 0.000006345 -0.000014866 0.000011866 0.000003969 0.000003369 0.000001223 -0.000007359 -0.000009241 -0.000006765 0.000001108 -0.000012714 -0.000018555 0.000032396 0.000014183 -0.000015336 -0.000012195 -0.000006337 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005543 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16Cl3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.5370999999999 0 1 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25890.inp" -scrdir="/scratch/" chk=000005543-Freq.chk nprocshared=8 mem=31GB #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 000005543 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 35 35 35 32 16 14 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 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 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 3 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000066 0.039377 0.012548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.153586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.2886671150 224 496 224 79 79 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 32 32 32 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 0 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267976 0.000000 4.467695 3.017734 0.000000 3.576186 5.349358 4.391525 0.000000 3.905409 6.630915 6.067608 2.770649 0.000000 5.009183 7.687162 7.118200 2.796687 2.341858 0.000000 5.646338 8.008601 7.400726 3.055770 3.711216 1.497562 0.000000 5.947614 8.875817 8.427416 4.229196 2.844883 1.510016 2.575080 0.000000 7.066344 9.266473 8.274473 4.062459 4.658183 2.514493 1.546421 3.135793 0.000000 5.946806 8.423926 8.306919 4.122991 4.650809 2.514082 1.546679 3.116302 2.572795 0.000000 6.763956 9.577700 8.770614 4.837610 3.050528 2.530587 3.650173 1.545537 3.735034 4.510613 0.000000 5.587047 8.756815 8.790005 4.875451 3.066312 2.530244 3.629075 1.545714 4.513667 3.680429 2.570317 0.000000 3.994592 6.595438 5.950777 1.925363 1.261437 1.370733 2.528377 2.478417 3.574469 3.582443 3.071893 3.087085 0.000000 2.791688 4.227055 3.210309 1.899536 2.864345 4.141034 4.810620 5.310960 5.821064 5.797118 5.661048 5.635054 2.848833 0.000000 1.817879 2.801711 2.772160 2.827294 3.895580 5.090679 5.635967 6.260184 6.835737 6.327509 6.828863 6.316659 3.885807 1.495654 0.000000 2.746570 1.792473 1.811013 3.828934 5.214419 6.333864 6.725930 7.569493 7.864913 7.400411 8.120416 7.663764 5.159962 2.550654 1.358913 0.000000 5.182863 7.207385 6.506607 2.337590 3.835953 2.100868 1.104478 3.474884 2.152564 2.148397 4.448123 4.420604 2.574785 4.214025 4.959122 5.923516 0.000000 6.759857 9.639853 9.199092 4.865944 3.900790 2.081803 2.496584 1.105516 2.741751 2.731587 2.158116 2.160319 3.336761 6.178660 7.094966 8.368538 3.567718 0.000000 7.638554 9.616094 8.621751 4.602110 5.623310 3.463143 2.182282 4.156369 1.104804 2.805701 4.827425 5.444443 4.464279 6.454820 7.367429 8.285719 2.475952 3.643906 0.000000 7.715456 10.132668 9.224833 4.932423 4.995814 2.838737 2.211097 2.888911 1.105354 2.860687 3.374463 4.268207 4.071502 6.592814 7.633582 8.740777 3.092659 2.202134 1.783013 0.000000 7.154528 9.188331 7.864197 3.866464 4.494268 2.753875 2.195908 3.456022 1.103768 3.529948 3.652101 4.939599 3.501969 5.500081 6.673153 7.657268 2.498669 3.316632 1.790221 1.792561 0.000000 5.141466 7.688306 7.921853 3.973029 4.479019 2.751099 2.195300 3.423385 3.529361 1.103685 4.916819 3.575399 3.513810 5.455882 5.758518 6.825399 2.492440 3.300153 3.808320 3.876829 4.368886 0.000000 6.607613 8.798552 8.648794 4.652424 5.615454 3.461924 2.181307 4.142287 2.806277 1.104735 5.453325 4.773497 4.468710 6.429652 6.892210 7.839734 2.469328 3.638058 2.585931 3.191838 3.808006 1.789998 0.000000 6.652106 9.329587 9.257749 4.987439 4.992860 2.842004 2.212740 2.870909 2.860551 1.105346 4.259672 3.326987 4.082608 6.573746 7.160925 8.305876 3.090544 2.192230 3.188023 2.705755 3.878266 1.793117 1.782821 0.000000 7.616348 10.538556 9.829899 5.915594 3.968526 3.476438 4.499492 2.179286 4.475742 5.136538 1.105382 2.804565 4.102587 6.691892 7.815333 9.128154 5.398024 2.484611 5.519704 3.880539 4.489237 5.559947 6.071864 4.666090 0.000000 6.291857 9.052677 8.211341 4.637743 2.432279 2.844636 4.185711 2.193033 4.464559 5.147471 1.101663 2.837105 2.867225 5.098785 6.290172 7.574843 4.796003 3.083954 5.568914 4.298096 4.228375 5.385190 6.132695 5.041705 1.791164 0.000000 7.284651 9.883424 8.774485 4.845792 3.565745 2.762007 3.568132 2.198457 3.236926 4.645679 1.104521 3.530337 3.359046 5.825219 7.109203 8.329029 4.308008 2.503141 4.296962 2.891524 2.927663 5.235364 5.443484 4.479516 1.790963 1.793282 0.000000 5.321780 8.488756 8.807015 4.909717 3.588263 2.761596 3.531692 2.198935 4.627401 3.164346 3.530462 1.104395 3.382445 5.781721 6.251027 7.556342 4.259756 2.506977 5.408890 4.471136 5.234573 2.832698 4.219508 2.833386 3.809931 3.853299 4.374517 0.000000 6.586785 9.793881 9.847355 5.947089 3.980892 3.476845 4.483044 2.180346 5.147974 4.421614 2.805573 1.105483 4.114412 6.669874 7.369294 8.721957 5.375867 2.487653 6.070649 4.683839 5.593655 4.411300 5.466483 3.829040 2.585842 3.175926 3.810849 1.790804 0.000000 4.953489 8.146312 8.232044 4.677917 2.452467 2.844046 4.166307 2.193450 5.155284 4.410879 2.837914 1.101809 2.883621 5.068262 5.708748 7.064571 4.769062 3.085805 6.129310 5.053948 5.415235 4.148148 5.514556 4.253774 3.176301 2.660233 3.854102 1.792117 1.791435 0.000000 2.900865 4.890175 4.116720 2.417889 2.076802 3.891509 4.872960 4.810799 5.880761 5.856609 5.019178 5.000847 2.521396 1.108451 2.163541 3.347288 4.512851 5.789635 6.662959 6.499854 5.564900 5.519899 6.638611 6.480609 5.983241 4.320266 5.319941 5.289955 5.967797 4.297692 0.000000 3.758970 4.504593 2.699598 2.457183 3.576706 4.821662 5.410434 6.001121 6.206763 6.548476 6.150592 6.491947 3.569811 1.098861 2.157027 2.718223 4.750968 6.849176 6.797941 7.023471 5.711683 6.325655 7.109312 7.345479 7.201325 5.550135 6.158441 6.727964 7.496781 5.938278 1.811699 0.000000 C10H16Cl3NOS 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 0 288.5370999999999 AuxInfo=1/0/N:9,10,11,12,14,7,8,15,16,13,1,2,3,6,5,4/E:(1,2,3,4)(6,7)(12,13)/CRV:8.3,9.3,10.3,15.1/rA:32ClClClSO1NCCCCCCC3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s4s5s6;s4;s1s14;s2s3s15;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6399076 0.1459140 0.1392186 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= 10440 NPrTT= 49208 LenC2= 8746 LenP2D= 26356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.79D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 212 212 212 213 213 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2297.45735599009 -2296.71788560247 0.739470387613 -2297.50867540197 -0.790789799493 -2297.76107243681 -0.252397034837 -2297.79274416178 -0.031671724978 -2297.83222063717 -0.039476475383 -2297.83672924559 -0.004508608420 -2297.83770560601 -0.000976360423 -2297.83778339138 -0.000077785369 -2297.83779300331 -0.000009611930 -2297.83779600798 -0.000003004673 -2297.83790243166 -0.000106423675 -2297.83790222007 0.000000211581 -2297.83790247622 -0.000000256146 -2297.83790276298 -0.000000286763 -2297.83790280487 -0.000000041886 -2297.83790280708 -0.000000002208 -2297.83790280710 -0.000000000019 -2297.83790280720 -0.000000000099 -2297.83790280715 0.000000000043 -2297.83790281 20 2.290263331256e+03 -8.683817455492e+03 2.471427554314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237408. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.16D-14 1.01D-09 XBig12= 3.58D+02 7.12D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.01D-09 XBig12= 9.78D+01 2.40D+00. 96 vectors produced by pass 2 Test12= 1.16D-14 1.01D-09 XBig12= 5.44D-01 1.55D-01. 96 vectors produced by pass 3 Test12= 1.16D-14 1.01D-09 XBig12= 7.62D-04 3.27D-03. 61 vectors produced by pass 4 Test12= 1.16D-14 1.01D-09 XBig12= 2.99D-07 5.26D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.01D-09 XBig12= 2.92D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.01D-09 XBig12= 3.93D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 456 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.972 -12.227 153.275 -0.726 6.042 132.516 371.206 -35.282 286.488 -5.511 -1.444 236.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1484.100S 2017-04-14T03:10:42.000+02:00 -100.73447 -100.73238 -100.71664 -88.09481 -18.75637 -14.04594 -10.02406 -10.02280 -9.99326 -9.95997 -9.95397 -9.94625 -9.90246 -9.90194 -9.88831 -9.88764 -9.21317 -9.21108 -9.19543 -7.69551 -7.03961 -7.03765 -7.02474 -7.02469 -7.02277 -7.02230 -7.02175 -7.00734 -7.00671 -5.71862 -5.71396 -5.70510 -0.96835 -0.87127 -0.85494 -0.80002 -0.77732 -0.73471 -0.72713 -0.70815 -0.67287 -0.63760 -0.62257 -0.61282 -0.57252 -0.56242 -0.49645 -0.47374 -0.46455 -0.45478 -0.44320 -0.41974 -0.41380 -0.41262 -0.39808 -0.38819 -0.37821 -0.37297 -0.37233 -0.36323 -0.36130 -0.35698 -0.35151 -0.33525 -0.33171 -0.32398 -0.32257 -0.31024 -0.30921 -0.30738 -0.30381 -0.29568 -0.29201 -0.28714 -0.26856 -0.22799 -0.22418 -0.22193 -0.21073 -0.06813 -0.06776 -0.05464 -0.02453 -0.00958 0.01678 0.04721 0.06243 0.08566 0.08769 0.09877 0.11107 0.11308 0.11376 0.12020 0.13251 0.13648 0.14679 0.14939 0.16044 0.16836 0.16951 0.17155 0.17343 0.18049 0.19292 0.20057 0.20369 0.21087 0.21218 0.21831 0.23269 0.24915 0.25496 0.26199 0.27134 0.28757 0.29455 0.30431 0.31298 0.31949 0.32545 0.32730 0.33007 0.33782 0.34355 0.35644 0.35784 0.38121 0.38661 0.39533 0.41116 0.41231 0.41454 0.42525 0.43675 0.45966 0.47674 0.48580 0.49378 0.52674 0.53145 0.55144 0.58188 0.58877 0.60189 0.61219 0.63809 0.64472 0.65057 0.67639 0.68412 0.69394 0.70788 0.71669 0.72242 0.73529 0.75439 0.77478 0.78700 0.80850 0.82444 0.83391 0.86773 0.88625 0.91573 0.93947 0.94531 0.97737 0.98492 0.98959 1.00809 1.04113 1.05960 1.07137 1.08765 1.09033 1.09508 1.10288 1.11090 1.13731 1.14442 1.16066 1.16970 1.20598 1.21020 1.21594 1.26203 1.28896 1.31155 1.41366 1.46734 1.70335 5.14283 5.14886 5.27317 5.83538 5.83929 5.85363 5.85899 5.88012 5.88425 5.89183 5.90657 5.94027 7.43960 8.62917 8.77941 8.89547 22.28255 22.38019 22.48746 22.52357 22.57787 22.60817 22.62243 22.64681 22.64795 22.65138 31.50810 41.55312 191.69144 217.50898 217.67074 217.81236 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 Cl Cl Cl S O N 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 -0.000004 0.075686 0.028715 0.087923 -0.257552 -0.121509 -0.087566 -0.001860 -0.662021 -0.664661 -0.700351 -0.697647 0.018622 -0.724112 0.315244 -0.402541 0.235709 0.197319 0.222208 0.209950 0.236504 0.238988 0.222104 0.209820 0.210822 0.264290 0.220912 0.223052 0.209628 0.264926 0.340410 0.286991 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 Cl Cl Cl S O N C C C C C C C C C C -0.000004 0.075686 0.028715 0.087923 -0.257552 -0.121509 0.148142 0.195459 0.006641 0.006251 -0.004326 -0.000040 0.018622 -0.096711 0.315244 -0.402541 0.00000 -1.74866713e+00 -5.06723111e-01 4.28497868e-01 2.38971943e+02 -1.22272145e+01 1.53275190e+02 -7.25934967e-01 6.04199903e+00 1.32516267e+02 -5.3700 -2.5989 -0.0027 -0.0021 0.0006 8.7141 17.0168 21.5469 30.2250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9918 21.5004 30.1679 49.6366 76.0199 79.9520 90.4449 107.8775 130.8532 159.9066 180.0280 191.6787 199.7130 211.3719 216.8148 231.8139 237.6990 260.3012 274.9081 315.3462 325.2896 328.0509 354.0167 373.4748 392.8114 428.1650 473.5949 486.2448 497.7298 522.8664 552.7972 599.2493 626.8025 656.9113 704.9187 785.7719 835.8280 870.0905 900.8914 913.7563 923.8043 925.6666 939.8101 944.0427 1021.1716 1096.4510 1111.7746 1133.0056 1149.9300 1151.4546 1169.7848 1200.5637 1203.0416 1241.6453 1267.5254 1295.6931 1311.7561 1367.0483 1375.9439 1379.2193 1389.6569 1396.0396 1408.0982 1441.5568 1455.6907 1465.2183 1468.2063 1470.6427 1479.2148 1481.1417 1485.0401 1498.2985 1625.0276 1631.7677 2976.7396 2984.8509 2987.7865 2989.8423 2992.5710 3020.2910 3025.4135 3077.7721 3080.9663 3085.5373 3087.1788 3092.4321 3096.4998 3108.9556 3114.4421 3119.4911 7.5455 9.2712 6.1576 3.0418 6.4274 3.9158 4.5192 7.4845 9.0275 2.4147 7.6275 7.1312 1.1538 1.5301 1.5662 1.1636 1.2914 3.1995 9.0475 6.6448 3.1394 2.8632 12.8026 2.5502 3.6300 5.0746 7.1993 2.8358 4.6764 3.9274 11.4552 3.1686 9.9744 6.5585 6.0716 3.2176 6.7964 2.6184 2.4405 1.2153 1.2141 1.9471 1.3751 1.4164 1.9531 5.0666 1.8838 2.2695 2.3331 2.2864 2.0367 1.9355 1.4140 1.3553 2.3233 1.4386 1.3696 1.2320 1.2117 1.2046 1.2584 1.2180 1.4018 1.0951 1.0437 1.0477 1.0505 1.0524 1.0465 1.0497 1.0552 1.0559 10.0771 8.5736 1.0674 1.0353 1.0362 1.0360 1.0370 1.0838 1.0842 1.0996 1.0996 1.0991 1.0983 1.1008 1.1004 1.1001 1.0994 1.0958 0.0013 0.0025 0.0033 0.0044 0.0219 0.0147 0.0218 0.0513 0.0911 0.0364 0.1457 0.1544 0.0271 0.0403 0.0434 0.0368 0.0430 0.1277 0.4029 0.3893 0.1957 0.1815 0.9454 0.2096 0.3300 0.5481 0.9514 0.3950 0.6826 0.6326 2.0625 0.6704 2.3089 1.6675 1.7776 1.1705 2.7975 1.1679 1.1670 0.5979 0.6105 0.9830 0.7156 0.7437 1.2000 3.5888 1.3719 1.7165 1.8177 1.7860 1.6421 1.6436 1.2057 1.2310 2.1992 1.4230 1.3885 1.3565 1.3515 1.3501 1.4318 1.3986 1.6376 1.3408 1.3030 1.3252 1.3342 1.3410 1.3491 1.3568 1.3710 1.3966 15.6786 13.4502 5.5725 5.4345 5.4500 5.4567 5.4714 5.8249 5.8468 6.1370 6.1497 6.1655 6.1675 6.2026 6.2166 6.2651 6.2829 6.2827 0.5001 0.1987 0.6327 0.0146 0.1655 0.6907 2.2902 0.1894 0.1859 0.1739 0.9137 0.5096 0.1438 1.6813 1.8102 0.0830 2.2139 8.6137 3.1923 1.0564 3.2127 0.0893 1.6040 18.9066 2.6985 1.4355 12.7007 7.4589 4.9623 8.1304 53.8841 46.6041 9.9286 32.4651 33.2776 79.1439 108.6977 3.7011 11.6423 3.7461 3.1861 25.1869 0.0496 0.0393 74.3324 5.8058 17.9942 1.2689 19.7983 33.7806 27.4206 76.2705 12.4627 76.4605 291.6185 4.0405 0.7043 6.2509 6.7757 49.2659 46.2041 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