Gaussian 09 GINC-KIMIK2023 CBGUSER 000228637 EM64L-G09RevD.01 6-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 426.07869999999986 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7473.inp" -scrdir="/scratch/" chk=000228637.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228637 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 35 35 35 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 5 6 6 6 6 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 11 11 22 23 7 8 11 12 9 10 11 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1.7405 1.7406 1.7224 1.7224 1.4496 1.4397 1.8439 1.7126 1.4397 1.4496 1.8438 1.7126 1.4047 1.4008 1.4047 1.4008 1.3936 1.0981 1.3936 1.0981 1.3991 1.1041 1.3991 1.1041 1.4006 1.0903 1.4006 1.0903 1.395 1.0911 1.395 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 11 9 9 9 10 10 11 1 1 1 2 2 5 5 5 14 6 6 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 3 3 18 4 4 19 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 12 11 12 12 10 11 13 11 13 13 2 5 6 5 6 6 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21 119.7923 102.4898 111.8209 106.2695 109.7697 105.2847 119.7923 106.2711 109.7693 102.4901 111.8205 105.2836 108.5755 107.1124 109.2446 109.2416 107.1102 115.4015 119.0118 120.7685 120.2044 119.01 120.77 120.2047 120.3358 120.0208 119.6427 120.3351 120.0216 119.6426 120.0985 120.5138 119.383 120.0991 120.5132 119.383 118.4725 120.8573 120.6702 118.4726 120.8572 120.6702 118.6713 120.3742 120.9529 118.6703 120.375 120.9532 118.7363 119.047 122.2166 118.7359 119.0467 122.2173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 9 9 9 10 10 10 13 13 13 9 9 10 10 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31 31 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 1 2 6 1 2 6 1 2 6 14 16 14 16 14 16 1 2 5 1 2 5 1 2 5 15 17 15 17 15 17 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 19 87.4013 -155.1796 -34.4677 -39.0953 78.3238 -160.9643 -155.5202 -38.1011 82.6107 -151.3711 27.2088 -15.9213 162.6586 98.0853 -83.3347 78.3057 -39.1137 -160.9772 -155.1968 87.3838 -34.4797 -38.119 -155.5385 82.598 -15.9341 162.6462 -151.3831 27.1971 98.0737 -83.346 178.9308 -0.7566 0.3426 -179.3448 -178.8789 1.9176 -0.3159 -179.5194 178.9286 -0.7585 0.3401 -179.347 -178.8789 1.917 -0.3156 -179.5197 -0.1201 179.9092 179.5685 -0.4023 -0.1174 179.9134 179.5709 -0.3983 0.0688 -179.4784 179.2814 -0.2658 0.0706 -179.4758 179.2837 -0.2628 179.9752 -0.1313 -0.054 179.8395 179.9749 -0.132 -0.0557 179.8373 -179.9498 0.157 -0.4053 179.7016 -179.9518 0.1555 -0.4081 179.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 15931 NPrTT= 76746 LenC2= 12652 LenP2D= 37065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.52D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00517 0.01060 0.01520 0.01901 0.01910 0.02058 0.02064 0.02093 0.02098 0.02102 0.02107 0.02115 0.02117 0.02122 0.02124 0.02128 0.02133 0.02134 0.02140 0.02145 0.02209 0.05543 0.06485 0.08581 0.08900 0.09401 0.09646 0.10582 0.11879 0.12829 0.12960 0.15864 0.15981 0.15998 0.16000 0.16001 0.16001 0.16016 0.16046 0.18095 0.18448 0.19268 0.20006 0.21470 0.22014 0.22060 0.22947 0.23024 0.23242 0.24006 0.24528 0.24965 0.25002 0.25008 0.25962 0.31402 0.32254 0.32989 0.33318 0.33335 0.33503 0.33862 0.33891 0.33924 0.34689 0.34705 0.34783 0.34805 0.38208 0.40835 0.41768 0.41944 0.42069 0.42797 0.45282 0.45369 0.45543 0.45954 0.46082 0.46397 0.46453 0.51971 0.53131 0.96377 0.96513 1.00693 RFO step: Lambda=-1.16389460D-07. 1 2 0.00069093 0.00000021 0.00000010 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 R32 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 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 3.43301 3.43341 3.42851 3.42865 3.07521 3.07653 3.99304 3.56721 3.07659 3.07498 3.99103 3.56791 2.65642 2.65454 2.65645 2.65464 2.66807 2.06814 2.66814 2.06813 2.66981 2.06837 2.66980 2.06855 2.66674 2.06585 2.66672 2.06587 2.66646 2.06575 2.66638 2.06576 2.09933 1.84562 1.93261 1.82723 1.87602 1.86805 2.09926 1.82845 1.87553 1.84353 1.93360 1.86856 1.98440 1.86656 1.91176 1.91043 1.86638 1.92469 2.02970 2.08017 2.17214 2.02943 2.08065 2.17192 2.05371 2.10786 2.12142 2.05379 2.10787 2.12134 2.04872 2.11797 2.11621 2.04886 2.11813 2.11589 2.07438 2.10359 2.10522 2.07442 2.10361 2.10515 2.07908 2.09900 2.10507 2.07909 2.09894 2.10514 2.07173 2.07312 2.13833 2.07172 2.07319 2.13828 1.49249 -2.63362 -0.58495 -0.74143 1.41566 -2.81886 -2.72946 -0.57238 1.47629 -2.43039 0.66133 -0.10559 2.98612 1.84921 -1.34226 1.41289 -0.74488 -2.82062 -2.63695 1.48847 -0.58726 -0.57536 -2.73313 1.47432 -0.09627 2.99526 -2.42133 0.67020 1.85995 -1.33171 3.08430 -0.03620 -0.00448 -3.12499 -3.08446 0.08233 0.00290 -3.11349 3.08315 -0.03790 -0.00545 -3.12650 -3.08370 0.08427 0.00346 -3.11176 0.00415 -3.13655 3.12448 -0.01621 0.00451 -3.13657 3.12539 -0.01569 -0.00106 -3.13534 3.11536 -0.01892 -0.00060 -3.13497 3.11465 -0.01971 3.14010 -0.00264 -0.00239 3.13806 3.14037 -0.00201 -0.00173 3.13907 3.14149 0.00105 -0.00744 3.13530 3.14079 -0.00001 -0.00806 3.13432 -0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00002 -0.00005 0.00005 -0.00002 0.00002 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00002 -0.00002 0.00001 -0.00003 -0.00021 -0.00003 -0.00003 0.00001 -0.00021 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00000 0.00004 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00006 0.00004 0.00003 -0.00004 0.00001 -0.00004 -0.00008 0.00003 0.00012 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 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0.00002 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 0.00021 -0.00004 -0.00019 -0.00007 0.00024 -0.00018 -0.00011 -0.00010 0.00016 0.00012 0.00013 0.00017 -0.00005 0.00001 -0.00005 -0.00008 0.00000 -0.00005 0.00008 -0.00005 -0.00011 0.00015 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00006 0.00004 0.00002 -0.00006 -0.00038 -0.00023 -0.00035 -0.00027 -0.00013 -0.00025 -0.00020 -0.00006 -0.00018 0.00020 -0.00002 -0.00002 -0.00024 -0.00016 -0.00038 0.00019 0.00003 0.00013 0.00001 -0.00015 -0.00005 0.00030 0.00013 0.00023 0.00077 0.00066 0.00098 0.00087 0.00066 0.00055 -0.00015 -0.00018 0.00008 0.00005 0.00015 -0.00015 -0.00009 -0.00039 -0.00010 -0.00014 0.00001 -0.00003 0.00013 0.00002 0.00000 -0.00011 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 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-0.00010 -0.00017 -0.00013 -0.00030 -0.00033 -0.00051 -0.00043 -0.00061 0.00030 0.00018 0.00030 0.00009 -0.00002 0.00009 0.00040 0.00029 0.00041 0.00056 0.00048 0.00077 0.00069 0.00049 0.00040 -0.00017 -0.00010 0.00002 0.00009 0.00019 0.00000 0.00000 -0.00018 -0.00006 -0.00010 0.00002 -0.00001 0.00014 0.00001 0.00004 -0.00009 -0.00003 -0.00002 -0.00009 -0.00009 -0.00007 0.00000 -0.00004 0.00003 -0.00001 -0.00009 0.00017 0.00009 -0.00005 -0.00008 0.00008 0.00005 0.00003 0.00002 0.00002 0.00001 0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00008 0.00009 0.00003 0.00000 0.00005 0.00003 3.43274 3.43317 3.42854 3.42869 3.07527 3.07646 3.99240 3.56725 3.07653 3.07503 3.99027 3.56805 2.65642 2.65455 2.65646 2.65465 2.66807 2.06814 2.66812 2.06813 2.66979 2.06838 2.66979 2.06859 2.66675 2.06585 2.66673 2.06587 2.66647 2.06575 2.66640 2.06576 2.09925 1.84576 1.93258 1.82705 1.87594 1.86834 2.09907 1.82837 1.87541 1.84363 1.93376 1.86872 1.98453 1.86652 1.91173 1.91031 1.86633 1.92481 2.02970 2.08020 2.17211 2.02932 2.08078 2.17189 2.05372 2.10785 2.12141 2.05380 2.10784 2.12136 2.04874 2.11792 2.11625 2.04887 2.11812 2.11589 2.07439 2.10359 2.10520 2.07443 2.10361 2.10514 2.07909 2.09901 2.10506 2.07911 2.09893 2.10512 2.07173 2.07314 2.13831 2.07173 2.07320 2.13825 1.49216 -2.63389 -0.58528 -0.74163 1.41551 -2.81907 -2.72962 -0.57248 1.47612 -2.43051 0.66103 -0.10593 2.98561 1.84877 -1.34287 1.41318 -0.74470 -2.82032 -2.63686 1.48845 -0.58717 -0.57496 -2.73284 1.47473 -0.09570 2.99574 -2.42055 0.67089 1.86043 -1.33131 3.08414 -0.03630 -0.00446 -3.12490 -3.08427 0.08234 0.00290 -3.11368 3.08309 -0.03800 -0.00543 -3.12652 -3.08356 0.08427 0.00350 -3.11185 0.00412 -3.13657 3.12439 -0.01630 0.00444 -3.13657 3.12536 -0.01566 -0.00107 -3.13544 3.11553 -0.01883 -0.00065 -3.13504 3.11473 -0.01966 3.14012 -0.00262 -0.00237 3.13807 3.14041 -0.00194 -0.00177 3.13907 3.14149 0.00105 -0.00736 3.13539 3.14082 -0.00001 -0.00800 3.13435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.002211 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536822e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 6 6 6 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 11 11 22 23 7 8 11 12 9 10 11 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1.8167 1.8169 1.8143 1.8144 1.6273 1.628 2.113 1.8877 1.6281 1.6272 2.112 1.8881 1.4057 1.4047 1.4057 1.4048 1.4119 1.0944 1.4119 1.0944 1.4128 1.0945 1.4128 1.0946 1.4112 1.0932 1.4112 1.0932 1.411 1.0931 1.411 1.0932 -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 = 0.0|-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 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 7 7 7 8 8 11 9 9 9 10 10 11 1 1 1 2 2 5 5 5 14 6 6 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 3 3 18 4 4 19 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 12 11 12 12 10 11 13 11 13 13 2 5 6 5 6 6 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21 120.283 105.7463 110.7305 104.6926 107.4881 107.0313 120.2785 104.7626 107.46 105.6266 110.7871 107.0608 113.6979 106.9458 109.5359 109.4598 106.9357 110.2766 116.2932 119.1849 124.4542 116.2777 119.2125 124.4416 117.6687 120.7716 121.5483 117.6732 120.7721 121.5439 117.3832 121.3506 121.2502 117.3911 121.3599 121.2313 118.8532 120.5266 120.6202 118.8557 120.5281 120.6162 119.1227 120.2641 120.6119 119.1232 120.2601 120.6154 118.7013 118.7812 122.5175 118.7007 118.7848 122.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 12 12 12 7 7 8 8 11 11 9 9 9 10 10 10 13 13 13 9 9 10 10 11 11 5 5 16 16 5 5 14 14 6 6 17 17 6 6 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 1 2 6 1 2 6 1 2 6 14 16 14 16 14 16 1 2 5 1 2 5 1 2 5 15 17 15 17 15 17 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 3 20 3 20 4 21 4 21 3 18 3 18 4 19 4 85.5132 -150.8951 -33.5149 -42.4806 81.1111 -161.5087 -156.3866 -32.7949 84.5853 -139.2509 37.8915 -6.0501 171.0922 105.9517 -76.906 80.9524 -42.6786 -161.6093 -151.0859 85.283 -33.6477 -32.9659 -156.597 84.4723 -5.5156 171.6159 -138.732 38.3996 106.5671 -76.3014 176.7176 -2.0743 -0.2567 -179.0485 -176.7265 4.7174 0.1663 -178.3899 176.6515 -2.1715 -0.3125 -179.1355 -176.6829 4.8282 0.1982 -178.2908 0.2377 -179.7109 179.0197 -0.929 0.2584 -179.7122 179.0718 -0.8988 -0.0608 -179.6419 178.4969 -1.0842 -0.0345 -179.6203 178.4565 -1.1293 179.9143 -0.1512 -0.1371 179.7975 179.9301 -0.1149 -0.0993 179.8557 179.9944 0.0599 -0.426 179.6395 179.9541 -0.0008 -0.4615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 426.07869999999986 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826500 0.000000 8.537136 6.308798 0.000000 6.309094 8.537260 12.963177 0.000000 2.884084 2.923138 6.205567 7.411782 0.000000 2.923111 2.884024 7.412082 6.205556 3.117081 0.000000 3.418027 4.047662 6.883559 6.407464 1.449574 3.095585 0.000000 2.953423 3.412955 6.809360 7.941609 1.439683 4.273902 2.499552 0.000000 3.412772 2.953527 7.942147 6.809321 4.273991 1.439702 4.490115 5.272804 0.000000 4.047709 3.417766 6.407787 6.883563 3.095661 1.449587 2.885807 4.490145 2.499579 0.000000 1.740525 1.740564 6.945650 6.945601 1.843871 1.843810 2.580156 2.638170 2.638159 2.580119 0.000000 4.287246 3.063965 4.493309 8.845731 1.712612 3.784249 2.622951 2.583344 4.764513 3.224755 2.828039 0.000000 3.064114 4.287285 8.845894 4.493298 3.784061 1.712613 3.224494 4.764183 2.583354 2.622955 2.827971 4.907205 0.000000 4.949132 3.364557 3.981494 10.070654 2.690663 4.920110 3.850021 2.905659 5.691676 4.493748 3.685286 1.404691 6.131382 0.000000 3.364399 4.949174 10.070855 3.981489 4.919791 2.690645 4.493395 5.691123 2.905658 3.850061 3.685087 6.131311 1.404697 7.259005 0.000000 5.186991 3.822009 3.986971 8.982739 2.711036 3.842063 3.031141 3.860228 4.824697 2.797308 3.551642 1.400777 5.010674 2.432105 6.328552 0.000000 3.822473 5.187049 8.982788 3.986963 3.841968 2.711046 2.797136 4.824503 3.860213 3.031112 3.551710 5.010667 1.400764 6.328560 2.432103 5.012613 0.000000 6.248611 4.289083 2.692229 11.269272 3.991368 5.873041 5.006257 4.288367 6.527073 5.234627 4.870542 2.427523 7.217528 1.393642 8.377800 2.813305 7.416068 0.000000 4.289071 6.248694 11.269408 2.692226 5.872696 3.991347 5.234250 6.526469 4.288345 5.006282 4.870385 7.217406 2.427517 8.377711 1.393638 7.416037 2.813295 9.545986 0.000000 6.443500 4.660858 2.691885 10.306492 4.007966 5.001679 4.406697 4.991651 5.784359 3.869247 4.772675 2.425934 6.290657 2.809080 7.584414 1.399063 6.326533 2.447680 8.712781 0.000000 4.661328 6.443591 10.306492 2.691880 5.001502 4.007978 3.869013 5.784037 4.991637 4.406689 4.772715 6.290575 2.425933 7.584313 2.809091 6.326508 1.399066 8.712715 2.447683 7.639514 0.000000 6.872057 4.835367 1.722430 11.350374 4.483198 5.881614 5.203583 5.136529 6.544379 4.952424 5.295883 2.770883 7.259856 2.401041 8.495715 2.403410 7.389047 1.400590 9.669747 1.395048 8.711185 0.000000 4.835628 6.872151 11.350415 1.722433 5.881323 4.483184 4.952091 6.543870 5.136497 5.203583 5.295819 7.259723 2.770868 8.495575 2.401038 7.389004 2.403396 9.669673 1.400589 8.711201 1.395044 9.739760 0.000000 4.703010 3.401655 4.851128 10.185275 2.837939 5.308408 4.155547 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97518 1.00976 1.09888 0.89159 1.79329 1.79854 1.79585 0.22748 0.22693 0.22738 0.81000 0.87789 0.84175 0.65057 0.78584 0.74251 0.74387 1.22396 0.97518 1.00976 1.09890 0.89157 1.79412 1.79914 1.79443 0.22739 0.22686 0.22754 0.82069 0.88573 0.82320 0.66800 0.79821 0.71263 0.74382 1.22403 0.97447 1.00985 1.09057 0.92435 1.78677 1.79974 1.80226 0.22795 0.22739 0.22705 0.72768 0.88705 0.92068 0.58810 0.88569 0.92708 0.74382 1.22403 0.97447 1.00985 1.09056 0.92435 1.78720 1.79983 1.80174 0.22791 0.22742 0.22706 0.73316 0.88787 0.91437 0.59659 0.88997 0.91433 0.74090 1.22757 0.97501 1.00630 1.14212 0.35485 1.80054 1.79987 1.80028 0.20786 0.20853 0.20770 0.76102 0.74228 0.75432 0.43526 0.36150 0.27168 0.74090 1.22757 0.97501 1.00630 1.14210 0.35489 1.80056 1.79981 1.80033 0.20780 0.20862 0.20766 0.76146 0.74085 0.75526 0.42480 0.37031 0.27361 1.13250 0.85909 0.94988 1.03814 1.13725 1.23174 1.05339 0.38291 0.46583 0.31765 1.13254 0.85901 0.95930 1.03157 1.24966 1.03631 1.12437 0.43689 0.31015 0.37213 1.13254 0.85901 0.95930 1.03157 1.24774 1.04820 1.11438 0.43528 0.31928 0.36456 1.13250 0.85909 0.94989 1.03812 1.12466 1.22962 1.06808 0.37310 0.46445 0.32881 1.17446 0.81342 0.67689 1.05993 0.84289 0.89137 0.85811 0.22939 0.24984 0.27309 1.17417 0.81390 0.74279 0.53681 0.86192 0.90668 0.92642 -0.03853 0.08313 0.13683 1.17417 0.81390 0.74279 0.53675 0.86507 0.90424 0.92572 -0.04331 0.09725 0.12736 1.17439 0.81401 0.75724 0.53901 0.90396 0.83109 0.87745 -0.07420 0.21318 0.19155 1.17439 0.81401 0.75725 0.53894 0.90430 0.81982 0.88837 -0.07794 0.21242 0.19600 1.17441 0.81396 0.76209 0.53044 0.95843 0.79172 0.85520 0.06181 0.06646 0.11900 1.17441 0.81396 0.76208 0.53043 0.96330 0.78238 0.85967 0.07293 0.07657 0.09799 1.17434 0.81407 0.75312 0.51299 0.93961 0.82786 0.86672 0.11556 0.10320 0.07690 1.17434 0.81407 0.75312 0.51301 0.94267 0.82187 0.86965 0.12254 0.11628 0.05681 1.17434 0.81406 0.75325 0.52195 0.90014 0.84862 0.88572 -0.06691 0.20898 0.16410 1.17434 0.81406 0.75325 0.52192 0.90015 0.84002 0.89430 -0.07413 0.21125 0.16911 1.17443 0.81394 0.76182 0.61133 0.83179 0.84831 0.90500 -0.04110 0.14065 0.09927 1.17443 0.81394 0.76183 0.61133 0.83667 0.84194 0.90650 -0.04164 0.15242 0.08800 0.50658 0.20186 0.50658 0.20187 0.49745 0.18826 0.49745 0.18826 0.51116 0.21860 0.51116 0.21860 0.51052 0.21783 0.51052 0.21781 0.0066 -0.0064 0.2687 0.2688 -155.0901 -191.8200 -170.5673 2.2368 -0.2854 -0.5526 17.4024 -19.3275 1.9251 2.2368 -0.2854 -0.5526 -11.9166 -94.9318 127.7258 -1.7879 -24.8235 -8.0799 -1.7986 -26.3305 58.1541 -17.0297 -12367.6729 -1589.4424 -1826.1850 509.5312 136.5509 278.2781 24.8126 121.8221 18.4035 -2321.9183 -2287.5075 -572.7519 -11.3981 39.1214 68.4357 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 0 426.07869999999986 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042128 0.000000 9.059361 6.766419 0.000000 6.774984 9.063299 13.692212 0.000000 3.162731 3.213085 6.445513 7.975593 0.000000 3.213512 3.161800 7.975818 6.446061 3.466747 0.000000 3.815654 4.479037 7.173514 6.901139 1.627332 3.464864 0.000000 3.286190 3.792832 7.073515 8.671799 1.628028 4.789127 2.823236 0.000000 3.792871 3.288723 8.673038 7.073291 4.790713 1.628062 5.049503 5.937713 0.000000 4.478331 3.809488 6.900046 7.174478 3.462394 1.627209 3.205583 5.046412 2.823094 0.000000 1.816671 1.816884 7.415470 7.417779 2.113026 2.111961 2.996566 2.976639 2.977125 2.993259 0.000000 4.715521 3.419772 4.559939 9.536589 1.887687 4.248854 2.895912 2.839170 5.380777 3.663745 3.219440 0.000000 3.423264 4.716572 9.536912 4.560201 4.247924 1.888055 3.665441 5.378055 2.838997 2.897107 3.219454 5.510902 0.000000 5.400291 3.891330 4.096545 10.744883 2.808961 5.467792 4.041881 3.017448 6.440764 5.011584 4.106335 1.405717 6.765083 0.000000 3.905042 5.407887 10.745076 4.096654 5.472130 2.809074 5.016544 6.445446 3.016134 4.039891 4.112610 6.768081 1.405733 7.965641 0.000000 5.519025 3.999579 4.100068 9.598763 2.850031 4.153922 3.284619 4.129544 5.259428 3.084551 3.827442 1.404722 5.507977 2.486680 6.791491 0.000000 3.994640 5.514714 9.599320 4.100148 4.145992 2.850798 3.080250 5.247619 4.130343 3.289950 3.821560 5.504008 1.404776 6.786067 2.486599 5.502249 0.000000 6.715643 4.807485 2.782481 11.945619 4.129022 6.433513 5.201667 4.417230 7.293931 5.751412 5.299262 2.410951 7.867821 1.411883 9.077231 2.857545 7.910320 0.000000 4.821480 6.723099 11.945645 2.782531 6.437223 4.129253 5.755726 7.298150 4.416217 5.200272 5.305051 7.870201 2.411052 9.077780 1.411918 7.913832 2.857447 10.236391 0.000000 6.809909 4.892578 2.783481 10.931452 4.155568 5.365812 4.640038 5.235598 6.278749 4.187648 5.085541 2.407246 6.821807 2.851402 8.070903 1.412802 6.845992 2.474512 9.224585 0.000000 4.891135 6.807629 10.931784 2.783568 5.359559 4.156255 4.184385 6.268731 5.236144 4.644076 5.081936 6.818301 2.407392 8.066829 2.851376 6.844701 1.412799 9.222019 2.474433 8.179754 0.000000 7.299354 5.218766 1.814291 12.003955 4.631570 6.364395 5.416920 5.324576 7.199313 5.387906 5.679008 2.745649 7.865711 2.430595 9.097537 2.434628 7.909495 1.411179 10.275622 1.411028 9.245396 0.000000 5.226075 7.302442 12.004055 1.814366 6.363800 4.632066 5.389054 7.197347 5.324375 5.417998 5.680661 7.865375 2.745836 9.096382 2.430646 7.910166 2.434599 10.274786 1.411167 9.246195 1.410990 10.315151 0.000000 5.159771 4.003957 4.974966 10.839078 2.901351 5.863833 4.285399 2.495243 6.810319 5.666670 4.188224 2.178979 7.028142 1.094411 8.166309 3.467496 7.042959 2.192733 9.227940 3.945343 8.254134 3.436208 9.241733 0.000000 4.022066 5.171458 10.839308 4.975000 5.871184 2.901267 5.673376 6.819301 2.492950 4.281516 4.197887 7.033230 2.178994 8.167542 1.094405 7.050715 3.467468 9.227987 2.192713 8.259772 3.945327 9.243615 3.436218 8.370286 0.000000 5.370708 4.162590 4.973835 8.765244 2.983015 3.482990 2.967414 4.501198 4.682396 2.171680 3.686261 2.184287 4.727561 3.471785 6.021455 1.094536 4.697766 3.951702 7.106059 2.190537 6.030900 3.437408 7.083565 4.359654 6.333824 0.000000 4.149208 5.360943 8.766406 4.973804 3.467018 2.984263 2.158695 4.660974 4.502918 2.977234 3.674424 4.719715 2.184513 6.012576 3.471884 4.695930 1.094631 7.100677 3.951685 6.031891 2.190415 7.082333 3.437337 6.321606 4.359860 3.925324 0.000000 7.431239 5.501556 2.912886 12.906928 4.989057 7.418892 6.139924 4.992297 8.209494 6.815595 6.137893 3.412528 8.856341 2.180934 10.037924 3.950618 8.909624 1.093199 11.199390 3.460229 10.204821 2.181294 11.248702 2.539836 10.158934 5.044838 8.105574 0.000000 5.519579 7.441672 12.906850 2.912840 7.424907 4.989193 6.821289 8.217345 4.990868 6.137323 6.146076 8.860150 3.412631 10.039937 2.180990 8.913942 3.950531 11.200302 1.093210 10.207735 3.460143 11.249953 2.181250 10.160812 2.539824 8.111711 5.044829 12.148267 0.000000 7.578351 5.626966 2.914474 11.214170 5.027867 5.729494 5.290523 6.231641 6.563167 4.367264 5.808038 3.407890 7.166905 3.944418 8.387141 2.178918 7.192951 3.460140 9.525537 1.093145 8.498518 2.181025 9.549090 5.038457 8.563868 2.531627 6.403800 4.355558 10.494518 0.000000 5.621280 7.573263 11.214485 2.914640 5.719562 5.028580 4.360564 6.547800 6.232490 5.296047 5.801757 7.161041 3.407992 8.381508 3.944396 7.189229 2.178878 9.522130 3.460102 8.497002 1.093151 9.547506 2.181032 8.556526 5.038444 6.399311 2.531308 10.491139 4.355515 8.808025 0.000000 0.3479007 0.0769729 0.0750770 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= 265 265 265 265 265 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 15931 NPrTT= 76746 LenC2= 12233 LenP2D= 35330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.12D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 259 259 259 259 259 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3434.44926736538 -3432.18307465089 2.266192714489 -3434.33048301469 -2.147408363793 -3435.31553248768 -0.985049472995 -3435.25810651885 0.057425968830 -3435.36102000929 -0.102913490435 -3435.42023411572 -0.059214106433 -3435.42142930511 -0.001195189390 -3435.42167950093 -0.000250195821 -3435.42174132126 -0.000061820333 -3435.42174565113 -0.000004329871 -3435.42166028633 0.000085364804 -3435.42166379367 -0.000003507335 -3435.42166297326 0.000000820407 -3435.42166394711 -0.000000973847 -3435.42166396780 -0.000000020695 -3435.42166396894 -0.000000001140 -3435.42166396924 -0.000000000298 -3435.42166396920 0.000000000034 -3435.42166396919 0.000000000019 -3435.42166397 20 3.428501333389e+03 -1.432095326624e+04 4.361033441669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60215179e-03 -2.50465446e-03 1.05707029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 17 17 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.037639454 0.027540005 -0.026866909 0.036341892 -0.026123082 -0.029804063 0.038973674 -0.016375103 0.009116640 -0.038515503 0.015850251 0.011637279 0.045314766 -0.104908829 -0.006774397 -0.045439069 0.105058456 0.000643970 -0.102392856 0.020150442 0.151920264 0.026583117 0.155815270 -0.119131078 -0.032095979 -0.149500781 -0.125625414 0.109061823 -0.027851274 0.145934089 -0.000678465 0.000829662 -0.031687836 0.061067256 -0.024852523 0.015309674 -0.060310878 0.024040598 0.019262946 -0.003364979 0.011763236 -0.013610983 0.002732314 -0.011066454 -0.014389949 -0.015443595 -0.005586286 0.015330584 0.016153555 0.004778961 0.014940995 0.001439851 0.002608069 -0.002735333 -0.001603652 -0.002468066 -0.002797260 -0.006017822 -0.000938656 0.004197862 0.006199469 0.000725236 0.004004887 -0.016553233 0.008088295 -0.006066946 0.016306273 -0.007781849 -0.007173682 -0.000571439 -0.000706139 0.001784360 0.000683228 0.000620749 0.001824880 0.006406189 0.003284991 -0.004825346 -0.006641501 -0.003012988 -0.004676671 0.001559902 0.000398529 -0.000943629 -0.001586224 -0.000344504 -0.000875585 0.000409342 -0.000574503 0.001014636 -0.000378000 0.000538289 0.001062017 0.155815270 0.045782880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3435.59930711907 -3435.59933745256 -0.000030333483 -3435.59931058440 0.000026868155 -3435.59933836062 -0.000027776215 -3435.59933975242 -0.000001391801 -3435.59933983397 -0.000000081552 -3435.59933985535 -0.000000021384 -3435.59933985578 -0.000000000431 -3435.59933985588 -0.000000000095 -3435.59933985594 -0.000000000065 -3435.59933985599 -0.000000000047 -3435.59933986 11 3.424650829456e+03 -1.389660735902e+04 4.152075815362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.764191 -100.764173 -100.729708 -100.729654 -88.316211 -88.316188 -18.796206 -18.796138 -18.795665 -18.795520 -10.080981 -10.004100 -10.004039 -9.988795 -9.988734 -9.962717 -9.962644 -9.958115 -9.957927 -9.957713 -9.957664 -9.955921 -9.955854 -9.242461 -9.242427 -9.208685 -9.208629 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29.760947 34.751207 34.800581 34.854520 34.853736 57.407030 57.406769 57.395167 57.406923 57.406830 57.407368 57.407251 57.395716 57.395599 57.395489 57.395491 57.383979 57.383909 105.857132 105.856917 105.853077 105.852927 495.297652 495.435249 561.708116 561.840558 561.916153 561.916088 3.424650829456D+03 PT6959.600S Sat Jan 6 14:33:51 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 Cl Cl Cl Cl S S O O O O C C C C C C C C C C C C C H H H H H H H H 0.278732 0.278830 0.025472 0.025469 1.202405 1.202144 -0.568373 -0.511929 -0.511868 -0.568308 -1.069388 -0.144114 -0.143940 -0.227674 -0.227564 -0.133516 -0.133728 -0.184377 -0.184370 -0.204245 -0.204284 -0.145447 -0.145419 0.291562 0.291546 0.314285 0.314289 0.270241 0.270239 0.271658 0.271673 0.00000 -88.31619 -18.79621 -18.79614 -18.79567 -18.79552 -10.08098 -10.00410 -10.00404 -9.98880 -9.98873 -9.96272 -9.96264 -9.95812 -9.95793 -9.95771 -9.95766 -9.95592 -9.95585 -9.24246 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5.88171 5.88182 5.88399 5.88418 7.28320 7.40165 8.58315 8.69349 8.77925 8.77944 22.22421 22.22636 22.40274 22.46748 22.47165 22.52560 22.52706 22.58027 22.58085 22.64736 22.65100 22.73159 22.73320 41.38423 41.39092 41.41551 41.42083 191.51994 191.64568 217.45526 217.57625 217.67883 217.67894 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 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74389 1.22393 0.97528 1.01052 1.10476 0.90476 1.79270 1.79634 1.79692 0.22781 0.22752 0.22751 0.79824 0.84461 0.85180 0.70904 0.78979 0.80600 0.74389 1.22393 0.97528 1.01052 1.10475 0.90479 1.79336 1.79702 1.79557 0.22775 0.22745 0.22765 0.80685 0.85354 0.83422 0.72229 0.80313 0.77961 0.74384 1.22401 0.97474 1.01021 1.09169 0.92808 1.78565 1.79992 1.80176 0.22850 0.22762 0.22750 0.70740 0.88638 0.90957 0.62278 0.90667 0.94246 0.74384 1.22401 0.97474 1.01021 1.09169 0.92808 1.78613 1.80010 1.80111 0.22846 0.22763 0.22752 0.71353 0.88832 0.90148 0.63161 0.91165 0.92879 0.74107 1.22732 0.97845 1.00501 1.13880 0.59906 1.79719 1.79692 1.79634 0.20952 0.20956 0.20891 0.69805 0.69347 0.69463 0.48553 0.42835 0.33976 0.74107 1.22732 0.97845 1.00501 1.13876 0.59931 1.79712 1.79695 1.79638 0.20943 0.20967 0.20888 0.69813 0.69267 0.69537 0.47376 0.43809 0.34191 1.13285 0.85893 0.97736 1.02309 1.11422 1.21803 0.93098 0.43496 0.49524 0.34198 1.13289 0.85885 0.98417 1.01745 1.22060 0.96277 1.06727 0.48331 0.35396 0.41699 1.13289 0.85885 0.98416 1.01741 1.21618 0.98240 1.05208 0.48066 0.36479 0.40905 1.13285 0.85893 0.97740 1.02321 1.09659 1.21244 0.95400 0.42498 0.49206 0.35457 1.17533 0.81316 0.74418 0.97787 0.74465 0.75351 0.76117 0.17357 0.18808 0.21878 1.17446 0.81392 0.75075 0.58399 0.78968 0.88534 0.89362 -0.01955 0.07445 0.12841 1.17446 0.81392 0.75073 0.58424 0.79459 0.88288 0.89102 -0.02390 0.08900 0.11750 1.17440 0.81406 0.75806 0.54793 0.89274 0.86681 0.85003 -0.06669 0.21040 0.19560 1.17440 0.81406 0.75806 0.54813 0.89271 0.85591 0.86092 -0.06992 0.21117 0.19819 1.17440 0.81401 0.76176 0.54475 0.96096 0.82503 0.82223 0.11182 0.06470 0.10927 1.17440 0.81401 0.76171 0.54532 0.96525 0.81689 0.82618 0.12204 0.07553 0.08882 1.17439 0.81410 0.75572 0.52177 0.93731 0.83833 0.83839 0.12138 0.07400 0.10695 1.17439 0.81410 0.75572 0.52178 0.94010 0.83211 0.84179 0.12776 0.08707 0.08760 1.17439 0.81409 0.75638 0.52670 0.89026 0.86699 0.85586 -0.07705 0.19922 0.18691 1.17439 0.81409 0.75638 0.52673 0.89024 0.85819 0.86465 -0.08193 0.20154 0.18971 1.17454 0.81398 0.75673 0.63652 0.79963 0.85765 0.86803 -0.03435 0.10665 0.12123 1.17454 0.81398 0.75673 0.63651 0.80465 0.85258 0.86804 -0.03527 0.11912 0.10954 0.50391 0.19368 0.50389 0.19356 0.49864 0.16732 0.49845 0.16632 0.50886 0.21849 0.50886 0.21850 0.50848 0.21743 0.50848 0.21744 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 Cl Cl Cl Cl S S O O O O C C C C C C C C C C C C C H H H H H H H H 0.168579 0.168390 -0.018786 -0.018911 0.952070 0.951722 -0.527638 -0.498272 -0.498483 -0.527034 -0.550285 -0.075055 -0.074432 -0.243335 -0.243623 -0.188915 -0.190155 -0.182340 -0.182408 -0.193751 -0.193994 -0.100611 -0.100426 0.302407 0.302550 0.334045 0.335237 0.272649 0.272641 0.274089 0.274074 0.00000 4.51973254e-04 3.91000370e-03 -9.38861177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 0.0099 -0.2386 0.2388 -156.5112 -192.3186 -174.8848 2.9584 -0.3476 -0.5968 18.0603 -17.7470 -0.3133 2.9584 -0.3476 -0.5968 -12.2027 -95.8000 131.0474 -1.7023 -25.3171 -10.2805 -1.5128 -26.6990 63.1472 -19.1605 -14281.4221 -1885.9411 -2062.1033 643.5381 156.9638 225.6078 26.9270 142.1253 20.0912 -2622.2544 -2681.0412 -652.4871 -13.8706 44.0287 39.1734 0 -3435.5993399 4.902E-9 2.443E-5 13.4273872,-13.1944788,-0.2329085,2.1995239,-0.258441,-0.4436998 C01 [X(C13H8Cl4O4S2)] 0.000452 0.00391 -0.0938861 @ 0.000033015 -0.000013249 0.000039575 -0.000019857 0.000011747 0.000034211 0.000018939 -0.000011652 0.000004968 -0.000020867 0.000009017 0.000005644 -0.000056967 -0.000054736 -0.000065910 0.000089893 0.000058783 -0.000078449 0.000002394 0.000022659 0.000034028 -0.000009394 -0.000019066 0.000013408 0.000011157 0.000021430 0.000008273 0.000000525 -0.000038506 0.000014827 -0.000023452 0.000005218 -0.000041610 0.000020389 -0.000009410 0.000010383 -0.000043113 0.000030166 0.000020870 0.000016697 -0.000011939 0.000012102 -0.000018838 0.000000847 0.000011004 0.000042802 -0.000015942 0.000002234 -0.000047770 0.000011552 -0.000007095 -0.000029316 0.000004318 0.000004928 0.000033894 -0.000001812 -0.000008585 -0.000033181 0.000015139 -0.000011637 0.000024893 -0.000019979 -0.000014148 0.000003746 0.000004166 -0.000001765 -0.000002596 -0.000003149 -0.000001230 0.000000350 0.000001636 0.000003396 0.000001126 0.000001414 -0.000006395 -0.000000087 0.000007082 0.000008234 0.000005137 -0.000002290 0.000005838 0.000003871 0.000000792 0.000002711 -0.000003421 0.000000148 -0.000004949 -0.000000332 -0.000005612 0.000001624 0.000000361 0.000001230 0.000003516 426.07869999999986 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228637 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H8Cl4O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.07869999999986 0 1 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8268.inp" -scrdir="/scratch/" chk=000228637-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 000228637 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 35 35 35 35 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 3 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000033 0.055358 0.020928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.264904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2884.2814633963 294 656 294 109 109 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 31 31 31 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 0 426.07869999999986 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042128 0.000000 9.059361 6.766418 0.000000 6.774984 9.063299 13.692211 0.000000 3.162731 3.213084 6.445512 7.975593 0.000000 3.213512 3.161800 7.975818 6.446060 3.466747 0.000000 3.815654 4.479037 7.173513 6.901140 1.627332 3.464864 0.000000 3.286189 3.792831 7.073514 8.671799 1.628028 4.789126 2.823236 0.000000 3.792871 3.288724 8.673038 7.073291 4.790712 1.628061 5.049502 5.937712 0.000000 4.478331 3.809488 6.900046 7.174479 3.462394 1.627209 3.205583 5.046412 2.823093 0.000000 1.816670 1.816884 7.415470 7.417779 2.113026 2.111961 2.996566 2.976639 2.977124 2.993260 0.000000 4.715521 3.419771 4.559939 9.536589 1.887687 4.248854 2.895912 2.839170 5.380776 3.663745 3.219441 0.000000 3.423264 4.716572 9.536911 4.560202 4.247923 1.888054 3.665441 5.378055 2.838997 2.897107 3.219454 5.510901 0.000000 5.400291 3.891330 4.096545 10.744884 2.808961 5.467793 4.041881 3.017448 6.440764 5.011584 4.106335 1.405717 6.765083 0.000000 3.905041 5.407888 10.745076 4.096654 5.472130 2.809074 5.016544 6.445446 3.016134 4.039892 4.112610 6.768081 1.405734 7.965642 0.000000 5.519025 3.999579 4.100068 9.598763 2.850032 4.153923 3.284619 4.129545 5.259427 3.084551 3.827442 1.404722 5.507977 2.486680 6.791491 0.000000 3.994640 5.514713 9.599319 4.100148 4.145992 2.850797 3.080250 5.247619 4.130342 3.289950 3.821559 5.504008 1.404775 6.786067 2.486599 5.502250 0.000000 6.715643 4.807485 2.782481 11.945619 4.129021 6.433513 5.201667 4.417230 7.293931 5.751412 5.299263 2.410951 7.867821 1.411883 9.077232 2.857545 7.910319 0.000000 4.821480 6.723099 11.945645 2.782531 6.437223 4.129252 5.755726 7.298150 4.416217 5.200272 5.305050 7.870201 2.411052 9.077780 1.411917 7.913832 2.857446 10.236391 0.000000 6.809909 4.892577 2.783482 10.931452 4.155567 5.365812 4.640037 5.235597 6.278749 4.187648 5.085541 2.407246 6.821806 2.851402 8.070903 1.412801 6.845992 2.474511 9.224584 0.000000 4.891135 6.807629 10.931784 2.783569 5.359560 4.156255 4.184385 6.268731 5.236144 4.644077 5.081936 6.818301 2.407392 8.066829 2.851377 6.844701 1.412800 9.222019 2.474433 8.179754 0.000000 7.299354 5.218766 1.814291 12.003955 4.631570 6.364396 5.416920 5.324575 7.199313 5.387906 5.679009 2.745649 7.865711 2.430595 9.097537 2.434628 7.909495 1.411178 10.275622 1.411029 9.245396 0.000000 5.226075 7.302442 12.004055 1.814366 6.363800 4.632066 5.389054 7.197347 5.324375 5.417998 5.680660 7.865375 2.745836 9.096382 2.430646 7.910166 2.434599 10.274786 1.411167 9.246195 1.410990 10.315151 0.000000 5.159770 4.003956 4.974966 10.839078 2.901351 5.863833 4.285398 2.495243 6.810318 5.666670 4.188224 2.178979 7.028141 1.094411 8.166309 3.467496 7.042958 2.192733 9.227940 3.945343 8.254134 3.436207 9.241732 0.000000 4.022065 5.171458 10.839308 4.975000 5.871184 2.901267 5.673376 6.819301 2.492951 4.281517 4.197887 7.033230 2.178994 8.167543 1.094405 7.050716 3.467468 9.227987 2.192713 8.259772 3.945327 9.243616 3.436218 8.370286 0.000000 5.370708 4.162590 4.973835 8.765244 2.983015 3.482991 2.967414 4.501198 4.682396 2.171680 3.686262 2.184288 4.727561 3.471785 6.021456 1.094537 4.697766 3.951702 7.106058 2.190536 6.030900 3.437408 7.083566 4.359655 6.333825 0.000000 4.149208 5.360943 8.766405 4.973804 3.467018 2.984262 2.158695 4.660974 4.502917 2.977235 3.674423 4.719714 2.184512 6.012576 3.471884 4.695930 1.094631 7.100677 3.951685 6.031891 2.190415 7.082333 3.437337 6.321605 4.359860 3.925324 0.000000 7.431240 5.501556 2.912886 12.906928 4.989057 7.418893 6.139925 4.992297 8.209493 6.815595 6.137894 3.412528 8.856341 2.180934 10.037925 3.950619 8.909624 1.093200 11.199390 3.460230 10.204821 2.181293 11.248703 2.539836 10.158935 5.044839 8.105574 0.000000 5.519579 7.441672 12.906850 2.912841 7.424907 4.989192 6.821289 8.217344 4.990868 6.137323 6.146075 8.860150 3.412632 10.039937 2.180989 8.913942 3.950531 11.200302 1.093210 10.207735 3.460143 11.249953 2.181249 10.160812 2.539824 8.111711 5.044828 12.148267 0.000000 7.578352 5.626966 2.914474 11.214170 5.027868 5.729495 5.290524 6.231642 6.563167 4.367264 5.808040 3.407891 7.166905 3.944419 8.387142 2.178919 7.192952 3.460140 9.525537 1.093146 8.498518 2.181025 9.549091 5.038457 8.563869 2.531628 6.403800 4.355558 10.494518 0.000000 5.621280 7.573264 11.214485 2.914640 5.719562 5.028580 4.360564 6.547800 6.232490 5.296048 5.801757 7.161041 3.407991 8.381509 3.944396 7.189230 2.178879 9.522130 3.460102 8.497002 1.093150 9.547506 2.181032 8.556526 5.038444 6.399311 2.531308 10.491140 4.355515 8.808026 0.000000 C13H8Cl4O4S2 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 0 426.07869999999986 AuxInfo=1/0/N:18,20,19,21,14,16,15,17,22,23,12,13,11,3,4,1,2,7,8,9,10,5,6/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)(18,19,20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:31ClClClClSSO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s5;s6;s6;s1s2s5s6;s5;s6;s12;s13;s12;s13;s14;s15;s16;s17;s3s18s20;s4s19s21;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3479008 0.0769729 0.0750770 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= 15931 NPrTT= 76746 LenC2= 12233 LenP2D= 35330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.12D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 259 259 259 259 259 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3434.49446223155 -3431.07495878857 3.419503442978 -3433.80935309590 -2.734394307337 -3435.35398366099 -1.544630565089 -3434.73943352713 0.614550133861 -3435.23387646580 -0.494442938666 -3435.54892124231 -0.315044776516 -3435.58873122625 -0.039809983940 -3435.59775207243 -0.009020846178 -3435.59914661818 -0.001394545747 -3435.59929501460 -0.000148396425 -3435.59933876531 -0.000043750705 -3435.59934362480 -0.000004859492 -3435.59932513622 0.000018488581 -3435.59932593052 -0.000000794296 -3435.59932300539 0.000002925128 -3435.59932646352 -0.000003458126 -3435.59932663537 -0.000000171858 -3435.59932664820 -0.000000012829 -3435.59932664940 -0.000000001200 -3435.59932664970 -0.000000000302 -3435.59932664972 -0.000000000018 -3435.59932664978 -0.000000000061 -3435.59932665 23 3.424650813122e+03 -1.389660725916e+04 4.152075655997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281920 IEndB= 281920 NGot= 939524096 MDV= 939345547 LenX= 939345547 LenY= 939258670 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.10D-14 1.04D-09 XBig12= 8.94D+02 1.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.10D-14 1.04D-09 XBig12= 5.12D+02 5.14D+00. 93 vectors produced by pass 2 Test12= 2.10D-14 1.04D-09 XBig12= 3.74D+00 2.71D-01. 93 vectors produced by pass 3 Test12= 2.10D-14 1.04D-09 XBig12= 6.59D-03 7.13D-03. 92 vectors produced by pass 4 Test12= 2.10D-14 1.04D-09 XBig12= 4.63D-06 1.95D-04. 28 vectors produced by pass 5 Test12= 2.10D-14 1.04D-09 XBig12= 7.07D-10 2.40D-06. 3 vectors produced by pass 6 Test12= 2.10D-14 1.04D-09 XBig12= 1.44D-13 5.46D-08. 3 vectors produced by pass 7 Test12= 2.10D-14 1.04D-09 XBig12= 3.00D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 498 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.126 0.099 193.803 -11.306 -0.033 195.173 711.557 0.177 518.385 -10.478 -0.232 531.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3733.900S Sat Jan 6 14:49:45 2018 -100.76419 -100.76417 -100.72971 -100.72966 -88.31621 -88.31619 -18.79620 -18.79614 -18.79566 -18.79552 -10.08097 -10.00410 -10.00404 -9.98880 -9.98874 -9.96272 -9.96265 -9.95812 -9.95793 -9.95772 -9.95767 -9.95593 -9.95586 -9.24246 -9.24242 -9.20869 -9.20864 -7.90833 -7.90830 -7.06867 -7.06865 -7.05445 -7.05443 -7.05400 -7.05398 -7.03459 -7.03454 -7.02079 -7.02073 -7.02014 -7.02008 -5.92843 -5.92840 -5.92621 -5.92618 -5.92523 -5.92522 -0.99957 -0.99500 -0.90949 -0.90722 -0.87065 -0.84780 -0.84749 -0.80702 -0.80165 -0.80086 -0.73078 -0.73037 -0.72834 -0.72738 -0.67168 -0.65490 -0.60509 -0.60397 -0.59963 -0.57093 -0.55803 -0.51924 -0.50936 -0.47467 -0.47305 -0.46725 -0.46468 -0.46260 -0.44797 -0.44687 -0.43767 -0.43118 -0.42751 -0.42749 -0.42198 -0.41330 -0.38799 -0.38718 -0.37460 -0.37447 -0.36077 -0.35886 -0.35146 -0.34340 -0.33133 -0.32739 -0.32105 -0.30978 -0.29398 -0.29388 -0.28716 -0.28145 -0.27878 -0.27866 -0.27597 -0.27000 -0.26838 -0.26696 -0.26116 -0.25706 -0.25530 -0.25495 -0.15780 -0.12082 -0.10702 -0.10405 -0.09218 -0.08529 -0.08359 -0.06832 -0.05322 -0.05219 -0.03800 -0.03745 -0.02875 -0.00660 -0.00120 0.00191 0.05583 0.05624 0.08883 0.08904 0.12294 0.12310 0.12877 0.13109 0.15794 0.15835 0.17155 0.17274 0.18241 0.18329 0.19192 0.20662 0.22250 0.23516 0.25674 0.25920 0.27363 0.27514 0.28924 0.29486 0.29632 0.29939 0.30359 0.30635 0.30685 0.30916 0.32304 0.32381 0.33952 0.34876 0.35168 0.35283 0.35959 0.36300 0.36554 0.37081 0.37543 0.37664 0.38056 0.38123 0.39609 0.40075 0.40671 0.41302 0.43784 0.44040 0.45831 0.45989 0.47378 0.48497 0.49351 0.50606 0.52162 0.55672 0.55971 0.56836 0.57048 0.57086 0.57958 0.58174 0.58993 0.59468 0.59908 0.60497 0.60985 0.64570 0.65259 0.66369 0.66433 0.66700 0.67332 0.68161 0.69231 0.69273 0.70720 0.71306 0.73270 0.74417 0.74602 0.75673 0.75717 0.77842 0.79932 0.80117 0.80579 0.81348 0.83904 0.85982 0.86042 0.86890 0.87191 0.89323 0.92383 0.92568 0.94107 0.94661 0.95272 0.97109 0.97721 0.98798 1.00015 1.00180 1.03767 1.06594 1.09115 1.09794 1.16147 1.16496 1.21278 1.23120 1.30077 1.31828 1.38272 1.39496 1.41995 1.45136 1.49871 1.52539 5.03858 5.06436 5.07468 5.08373 5.12436 5.20213 5.82155 5.84700 5.84860 5.84907 5.85009 5.85794 5.86519 5.87106 5.88171 5.88183 5.88399 5.88418 7.28320 7.40166 8.58315 8.69349 8.77925 8.77944 22.22421 22.22635 22.40275 22.46747 22.47164 22.52560 22.52705 22.58026 22.58085 22.64735 22.65100 22.73159 22.73320 41.38423 41.39092 41.41551 41.42084 191.51995 191.64568 217.45526 217.57625 217.67883 217.67894 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 Cl Cl Cl Cl S S O O O O C C C C C C C C C C C C C H H H H H H H H 0.168531 0.168384 -0.018772 -0.018885 0.952082 0.951726 -0.527664 -0.498276 -0.498481 -0.527064 -0.550117 -0.075137 -0.074655 -0.243284 -0.243569 -0.188894 -0.190050 -0.182296 -0.182354 -0.193770 -0.193985 -0.100631 -0.100476 0.302395 0.302529 0.334025 0.335247 0.272632 0.272622 0.274098 0.274088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl S S O O O O C C C C C C C C C C C C C 0.168531 0.168384 -0.018772 -0.018885 0.952082 0.951726 -0.527664 -0.498276 -0.498481 -0.527064 -0.550117 -0.075137 -0.074655 0.059112 0.058960 0.145131 0.145197 0.090336 0.090268 0.080328 0.080102 -0.100631 -0.100476 0.00000 2.48229066e-03 9.38503303e-02 1.67430958e-03 4.17125876e+02 9.85957370e-02 1.93802990e+02 -1.13061664e+01 -3.34790634e-02 1.95173089e+02 -2.2692 0.0022 0.0023 0.0031 1.4339 5.3717 20.6370 25.1738 37.2832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6279 25.1618 37.2760 40.9812 56.7551 59.1507 96.8121 101.7025 108.8177 110.5352 121.2506 131.7190 140.3562 157.0696 167.7998 188.6806 205.3203 212.9616 214.0399 254.5217 256.4767 282.6785 283.7941 313.0630 351.9889 371.3875 380.2187 381.2405 387.3022 410.6729 411.4709 414.9359 484.6228 487.9506 494.2213 508.3479 556.1032 609.7558 609.8755 667.8052 694.9819 695.0312 699.4012 700.0021 743.8788 809.9785 812.7117 825.5383 828.0480 835.3181 836.3683 933.6632 947.6577 959.2081 961.1359 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