Gaussian 09 GINC-KIMIK2063 CBGUSER 000183123 EM64L-G09RevD.01 16-Oct-2017 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 438.0595095999999 0 1 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22302.inp" -scrdir="/scratch/" chk=000183123.chk nprocshared=4 mem=3GB #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 000183123 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 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R32 R33 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 14 15 15 16 17 17 18 19 20 20 20 22 23 25 26 26 27 27 21 28 24 24 24 13 13 14 14 16 16 17 23 30 18 19 23 28 25 18 19 21 22 21 22 24 29 25 26 27 31 28 32 1.6981 1.7075 1.3395 1.3421 1.3415 1.2171 1.2094 1.2153 1.2224 1.2151 1.2253 1.404 1.4056 1.0751 1.4909 1.4756 1.3768 1.352 1.4646 1.4283 1.4292 1.4002 1.4077 1.4113 1.3896 1.5016 1.1058 1.4242 1.4159 1.3848 1.1009 1.4119 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 23 6 6 7 8 8 9 23 10 10 11 12 12 18 13 13 17 14 14 17 21 21 22 1 1 18 19 19 20 12 12 15 3 3 3 4 4 5 16 16 23 25 25 27 26 26 28 2 2 15 12 12 12 13 13 13 14 14 14 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 30 30 7 18 18 9 19 19 28 11 25 25 18 19 19 17 21 21 17 22 22 22 24 24 18 20 20 20 29 29 15 25 25 4 5 20 5 20 20 23 26 26 27 31 31 28 32 32 15 27 27 126.4758 117.414 115.9487 126.0595 116.2326 117.6959 124.8516 117.0909 118.0566 118.667 124.8215 117.6472 117.5301 124.1012 118.3679 117.4736 121.6269 118.0689 120.2425 123.0603 115.8366 121.0783 119.1844 118.3538 122.4604 121.3196 117.349 121.2997 120.6131 118.227 121.1585 116.7672 122.0145 121.1368 104.2987 104.3319 115.8477 104.3655 113.3214 113.4785 123.4553 118.1789 118.351 120.3664 118.6341 120.9994 117.9277 121.5141 120.5562 116.7557 119.6986 123.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 30 30 17 17 30 30 6 6 7 7 8 8 9 9 28 28 23 23 10 10 11 11 12 12 19 19 12 12 18 18 13 13 17 17 14 14 17 17 22 22 24 24 21 21 24 24 21 21 21 22 22 22 12 12 15 15 16 16 23 23 25 25 31 31 26 26 32 32 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 17 17 17 17 23 23 23 23 18 18 18 18 19 19 19 19 23 23 28 28 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 18 19 18 19 15 25 15 25 17 21 17 21 17 22 17 22 12 25 2 27 23 26 23 26 13 21 13 21 14 22 14 22 1 20 1 20 20 29 20 29 1 18 1 18 19 29 19 29 3 4 5 3 4 5 16 26 16 26 27 31 27 31 28 32 28 32 2 15 2 15 -39.7647 143.0645 145.0634 -32.1074 -17.0084 166.2394 158.2252 -18.527 -41.536 135.6133 139.649 -43.2017 -168.6516 9.5498 11.6988 -170.0998 -177.6216 -0.8389 -179.6877 0.7108 -174.1132 4.4591 6.275 -175.1527 -4.0165 178.8952 173.1776 -3.9107 -1.3021 -179.412 -178.6618 3.2284 2.9387 -174.9614 -179.8709 2.2289 -179.0315 0.5348 -0.7915 178.7748 -177.6659 0.3146 1.907 179.8875 -1.0334 179.413 179.412 -0.1415 178.9179 -60.5715 58.2334 -1.524 118.9866 -122.2085 -4.0473 177.3827 179.3407 0.7707 -179.2039 0.6571 -0.5574 179.3036 0.4182 179.9208 -179.4394 0.0631 179.9064 -0.5032 0.3988 179.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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= 17020 NPrTT= 89008 LenC2= 13534 LenP2D= 42110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.94D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00751 0.00936 0.01109 0.01411 0.01501 0.01528 0.01558 0.01596 0.01648 0.01695 0.01766 0.01831 0.01976 0.02018 0.02021 0.02047 0.02087 0.02113 0.02132 0.02189 0.02415 0.02648 0.04703 0.08697 0.09298 0.09389 0.10809 0.11115 0.15873 0.15986 0.15997 0.16003 0.21168 0.22854 0.22913 0.23412 0.23563 0.24600 0.24680 0.24846 0.24911 0.24991 0.24992 0.24995 0.24999 0.24999 0.25000 0.25004 0.25059 0.25453 0.25676 0.27799 0.28637 0.29428 0.31441 0.32180 0.33113 0.33344 0.33596 0.34074 0.34636 0.35707 0.35920 0.36405 0.37114 0.39395 0.40319 0.41862 0.43158 0.43335 0.44545 0.44706 0.45177 0.46164 0.46638 0.47237 0.49139 0.52084 0.54285 0.56667 0.57217 0.60452 0.73284 0.83328 0.86543 0.93447 0.97048 0.97584 0.97930 RFO step: Lambda=-8.02003347D-07. 1 2 3 0.00137171 0.00000166 0.00000000 0.00000150 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 3.39429 3.41417 2.66853 2.67289 2.66894 2.44033 2.41693 2.43149 2.45442 2.43264 2.46330 2.63597 2.62838 1.97019 2.81937 2.79295 2.57726 2.52098 2.77152 2.71511 2.70984 2.66849 2.65414 2.68838 2.64561 2.85855 2.06495 2.71226 2.67537 2.65015 2.06563 2.67835 2.06176 2.21639 2.04440 2.01701 2.18433 2.02575 2.07297 2.15751 2.06127 2.06423 2.09199 2.15408 2.06874 2.06028 2.16464 2.09878 2.01945 2.07640 2.06947 2.13092 2.13160 2.02052 2.13092 2.07319 2.13776 2.07203 2.10672 2.07851 2.09683 2.11365 2.06414 2.10530 2.05046 2.13888 2.09284 1.85493 1.85743 1.94231 1.86510 1.96937 1.96710 2.14829 2.05610 2.07873 2.09508 2.06655 2.12155 2.03441 2.13115 2.11762 2.04065 2.06936 2.17313 -0.66864 2.50083 2.58980 -0.52392 -0.23747 2.95262 2.78885 -0.30424 -0.83471 2.18811 2.32394 -0.93643 -2.78515 0.33795 0.37579 -2.78429 -3.11328 -0.01886 3.13841 0.00700 -2.96061 0.16783 0.19498 -2.95976 -0.13447 3.13027 2.98040 -0.03804 0.00789 -3.11405 -3.10807 0.05318 0.06628 -3.02378 3.08520 -0.00487 3.13476 -0.02159 -0.02531 3.10152 -3.05590 0.03500 0.06400 -3.12828 -0.02037 3.13633 -3.14110 0.01561 3.10751 -1.09221 1.02240 -0.05576 2.02770 -2.14088 -0.04089 3.11401 -3.13284 0.02206 3.14092 -0.00545 -0.01328 3.12353 0.00169 -3.14038 -3.13497 0.00615 -3.12944 0.00181 0.01262 -3.13931 -0.00004 -0.00006 0.00002 -0.00001 -0.00008 -0.00004 -0.00017 -0.00011 0.00012 -0.00011 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00004 0.00003 -0.00002 0.00009 0.00008 0.00003 -0.00009 -0.00003 -0.00008 0.00007 -0.00001 -0.00001 0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00009 -0.00008 0.00017 0.00013 -0.00008 -0.00004 0.00016 -0.00018 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00005 0.00006 -0.00007 0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00014 0.00015 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00021 -0.00016 -0.00005 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00005 0.00006 -0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00008 0.00015 0.00005 0.00008 0.00011 0.00005 0.00007 0.00004 0.00002 0.00006 0.00007 0.00008 -0.00002 -0.00024 -0.00003 -0.00016 0.00000 -0.00004 -0.00005 0.00034 -0.00008 -0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00005 0.00009 0.00001 0.00005 -0.00003 0.00002 0.00000 0.00006 0.00003 -0.00011 -0.00005 0.00010 -0.00006 -0.00002 -0.00007 0.00009 0.00003 -0.00009 -0.00007 0.00017 0.00029 -0.00024 -0.00005 0.00024 -0.00016 -0.00004 -0.00006 0.00000 0.00005 0.00001 -0.00003 0.00002 -0.00006 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00012 0.00008 0.00002 -0.00002 0.00009 -0.00006 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00015 -0.00042 0.00003 -0.00025 0.00068 0.00066 0.00052 0.00050 -0.00052 -0.00011 -0.00015 0.00026 0.00072 0.00006 0.00103 0.00037 -0.00007 -0.00005 0.00005 -0.00004 0.00104 0.00098 0.00063 0.00057 0.00000 -0.00042 0.00026 -0.00015 -0.00063 0.00007 -0.00089 -0.00019 -0.00119 0.00006 -0.00074 0.00050 0.00084 0.00066 0.00018 0.00000 0.00073 -0.00050 0.00072 -0.00051 0.00017 0.00036 0.00018 0.00037 0.00009 0.00007 0.00018 0.00008 0.00006 0.00017 0.00014 0.00020 0.00012 0.00018 -0.00017 -0.00004 -0.00023 -0.00010 0.00014 0.00008 0.00001 -0.00005 -0.00010 -0.00001 -0.00004 0.00006 -0.00031 -0.00049 -0.00008 -0.00018 -0.00031 -0.00019 -0.00031 -0.00023 -0.00002 -0.00025 -0.00020 -0.00012 0.00000 0.00024 0.00015 0.00017 0.00007 0.00008 0.00032 -0.00032 0.00013 -0.00007 0.00005 -0.00014 0.00013 0.00000 0.00003 0.00000 0.00001 -0.00008 0.00004 -0.00002 0.00001 0.00008 -0.00015 0.00015 0.00024 -0.00020 -0.00005 0.00014 -0.00004 -0.00011 -0.00001 -0.00009 -0.00016 0.00026 -0.00007 0.00005 0.00002 0.00005 -0.00016 0.00011 0.00021 -0.00009 -0.00010 -0.00003 -0.00025 0.00028 0.00006 -0.00003 0.00000 0.00000 -0.00008 0.00008 -0.00047 0.00042 0.00009 0.00023 0.00019 0.00026 -0.00013 -0.00032 -0.00018 0.00050 -0.00036 -0.00013 0.00008 -0.00004 -0.00004 0.00008 -0.00002 -0.00006 0.00000 0.00011 -0.00011 0.00039 0.00050 -0.00047 -0.00036 -0.00048 -0.00126 0.00035 -0.00043 0.00026 0.00025 0.00054 0.00052 -0.00249 -0.00182 -0.00227 -0.00161 -0.00092 -0.00015 0.00039 -0.00013 0.00209 0.00226 0.00137 0.00154 -0.00039 -0.00035 -0.00050 -0.00046 0.00071 0.00001 0.00082 0.00011 0.00117 0.00040 0.00115 0.00037 -0.00034 -0.00065 0.00033 0.00002 -0.00069 0.00007 -0.00067 0.00009 -0.00041 -0.00009 -0.00043 -0.00011 0.00002 0.00027 -0.00027 0.00004 0.00029 -0.00025 0.00119 0.00102 0.00041 0.00024 -0.00022 -0.00019 -0.00005 -0.00002 -0.00020 -0.00012 -0.00024 -0.00016 -0.00022 0.00031 -0.00030 0.00023 -0.00024 -0.00034 -0.00003 -0.00010 -0.00021 -0.00014 -0.00025 -0.00019 0.00000 -0.00019 -0.00012 -0.00004 -0.00002 0.00000 0.00012 0.00001 0.00007 0.00004 0.00027 0.00001 0.00005 -0.00008 -0.00002 -0.00016 0.00013 0.00000 -0.00002 0.00010 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00014 -0.00012 0.00004 0.00019 -0.00010 -0.00010 0.00012 -0.00011 -0.00002 0.00002 -0.00018 -0.00023 0.00042 0.00023 -0.00019 -0.00003 0.00029 -0.00031 0.00006 0.00014 -0.00009 -0.00005 -0.00002 -0.00028 0.00030 0.00000 -0.00003 0.00001 0.00004 -0.00011 0.00006 -0.00045 0.00041 0.00007 0.00026 0.00019 0.00014 -0.00005 -0.00030 -0.00020 0.00059 -0.00042 -0.00016 0.00010 -0.00007 -0.00004 0.00006 -0.00001 -0.00005 0.00001 0.00010 -0.00010 0.00024 0.00008 -0.00045 -0.00061 0.00020 -0.00060 0.00087 0.00007 -0.00025 0.00013 0.00039 0.00078 -0.00177 -0.00176 -0.00124 -0.00124 -0.00099 -0.00020 0.00045 -0.00017 0.00313 0.00324 0.00200 0.00211 -0.00039 -0.00077 -0.00023 -0.00061 0.00008 0.00008 -0.00007 -0.00008 -0.00001 0.00046 0.00041 0.00088 0.00050 0.00000 0.00051 0.00001 0.00003 -0.00043 0.00004 -0.00042 -0.00025 0.00026 -0.00025 0.00026 0.00012 0.00034 -0.00009 0.00012 0.00035 -0.00009 0.00133 0.00122 0.00053 0.00042 -0.00039 -0.00023 -0.00028 -0.00012 -0.00006 -0.00004 -0.00023 -0.00021 -0.00033 0.00030 -0.00034 0.00028 3.39405 3.41383 2.66850 2.67279 2.66873 2.44019 2.41669 2.43130 2.45442 2.43245 2.46317 2.63593 2.62836 1.97019 2.81949 2.79296 2.57733 2.52102 2.77178 2.71512 2.70989 2.66841 2.65412 2.68822 2.64574 2.85855 2.06492 2.71236 2.67539 2.65011 2.06564 2.67835 2.06176 2.21653 2.04428 2.01705 2.18452 2.02564 2.07287 2.15763 2.06116 2.06421 2.09201 2.15390 2.06851 2.06070 2.16487 2.09859 2.01942 2.07669 2.06915 2.13098 2.13174 2.02043 2.13086 2.07317 2.13748 2.07233 2.10672 2.07848 2.09684 2.11368 2.06403 2.10537 2.05001 2.13929 2.09290 1.85519 1.85762 1.94245 1.86505 1.96906 1.96690 2.14887 2.05568 2.07856 2.09518 2.06648 2.12151 2.03447 2.13114 2.11757 2.04065 2.06946 2.17304 -0.66839 2.50090 2.58936 -0.52453 -0.23728 2.95202 2.78972 -0.30416 -0.83496 2.18825 2.32433 -0.93565 -2.78692 0.33619 0.37455 -2.78553 -3.11427 -0.01906 3.13886 0.00684 -2.95747 0.17108 0.19698 -2.95766 -0.13486 3.12950 2.98017 -0.03866 0.00797 -3.11397 -3.10814 0.05310 0.06627 -3.02332 3.08561 -0.00399 3.13527 -0.02159 -0.02480 3.10153 -3.05586 0.03457 0.06405 -3.12871 -0.02062 3.13659 -3.14135 0.01587 3.10763 -1.09187 1.02230 -0.05564 2.02805 -2.14096 -0.03956 3.11524 -3.13232 0.02248 3.14053 -0.00568 -0.01356 3.12341 0.00163 -3.14042 -3.13520 0.00594 -3.12977 0.00211 0.01228 -3.13903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000054 0.008241 0.001372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.899700e-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 R33 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 14 15 15 16 17 17 18 19 20 20 20 22 23 25 26 26 27 27 21 28 24 24 24 13 13 14 14 16 16 17 23 30 18 19 23 28 25 18 19 21 22 21 22 24 29 25 26 27 31 28 32 1.7962 1.8067 1.4121 1.4144 1.4123 1.2914 1.279 1.2867 1.2988 1.2873 1.3035 1.3949 1.3909 1.0426 1.4919 1.478 1.3638 1.334 1.4666 1.4368 1.434 1.4121 1.4045 1.4226 1.4 1.5127 1.0927 1.4353 1.4157 1.4024 1.0931 1.4173 1.091 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 23 6 6 7 8 8 9 23 10 10 11 12 12 18 13 13 17 14 14 17 21 21 22 1 1 18 19 19 20 12 12 15 3 3 3 4 4 5 16 16 23 25 25 27 26 26 28 2 2 15 12 12 12 13 13 13 14 14 14 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 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 23 30 30 7 18 18 9 19 19 28 11 25 25 18 19 19 17 21 21 17 22 22 22 24 24 18 20 20 20 29 29 15 25 25 4 5 20 5 20 20 23 26 26 27 31 31 28 32 32 15 27 27 126.9897 117.1357 115.5663 125.1528 116.0668 118.7724 123.6162 118.1023 118.2715 119.8622 123.4196 118.53 118.0452 124.025 120.2513 115.706 118.9687 118.5718 122.0926 122.1317 115.7671 122.0924 118.7852 122.4847 118.7188 120.7061 119.0899 120.1393 121.1032 118.2665 120.6249 117.4824 122.5487 119.9107 106.2794 106.4226 111.2863 106.8624 112.8364 112.7067 123.0877 117.8058 119.1023 120.0392 118.4046 121.5556 116.5634 122.1059 121.3307 116.9204 118.5657 124.5114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 23 23 30 30 17 17 30 30 6 6 7 7 8 8 9 9 28 28 23 23 10 10 11 11 12 12 19 19 12 12 18 18 13 13 17 17 14 14 17 17 22 22 24 24 21 21 24 24 21 21 21 22 22 22 12 12 15 15 16 16 23 23 25 25 31 31 26 26 32 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 17 17 17 17 23 23 23 23 18 18 18 18 19 19 19 19 23 23 28 28 25 25 25 25 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 18 19 18 19 15 25 15 25 17 21 17 21 17 22 17 22 12 25 2 27 23 26 23 26 13 21 13 21 14 22 14 22 1 20 1 20 20 29 20 29 1 18 1 18 19 29 19 29 3 4 5 3 4 5 16 26 16 26 27 31 27 31 28 32 28 32 2 15 2 -38.3101 143.2868 148.3848 -30.0184 -13.6062 169.1728 159.7895 -17.4314 -47.8252 125.3695 133.1519 -53.6534 -159.5771 19.3633 21.5314 -159.5283 -178.378 -1.0804 179.8179 0.4013 -169.6303 9.6161 11.1717 -169.5819 -7.7047 179.3511 170.7644 -2.1798 0.4519 -178.4217 -178.0793 3.0471 3.7978 -173.25 176.7689 -0.2789 179.6088 -1.237 -1.4504 177.7038 -175.0899 2.0054 3.6672 -179.2375 -1.167 179.6986 -179.9715 0.8941 178.0474 -62.5791 58.5789 -3.1947 116.1787 -122.6632 -2.3431 178.4198 -179.4988 1.2641 179.9617 -0.3122 -0.7609 178.9652 0.0966 -179.9303 -179.6207 0.3525 -179.3037 0.104 0.723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 438.0595095999999 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183984 0.000000 4.250250 8.880848 0.000000 2.873391 8.613452 2.117457 0.000000 2.872585 7.611949 2.117402 2.119964 0.000000 4.014464 4.789966 7.016189 6.065480 6.352852 0.000000 2.742441 3.962948 6.450373 5.432293 5.191219 2.162618 0.000000 6.538389 8.060600 4.781034 5.940007 5.897521 6.435926 6.987702 0.000000 6.689382 7.067670 6.261220 6.866558 6.932890 5.265140 6.316888 2.160798 0.000000 8.898663 6.569939 10.596225 10.373622 10.525712 5.186542 6.924619 7.411525 5.267317 0.000000 7.555455 6.606055 8.691480 8.597508 8.888306 4.330264 6.127829 5.412918 3.292261 2.162937 0.000000 5.206677 4.973543 6.472441 6.409772 6.389656 2.883820 4.036868 4.100910 2.566407 4.186354 2.629739 0.000000 2.988257 4.357225 6.153783 5.248399 5.276810 1.217098 1.209420 6.110838 5.283600 6.047410 5.044718 3.000461 0.000000 5.962637 7.142403 5.074718 5.843828 5.858154 5.320849 6.046851 1.215304 1.222384 6.302393 4.305978 2.901409 5.096380 0.000000 5.222764 2.611889 7.420605 7.225764 6.670973 3.008516 3.196277 5.860629 4.610328 4.734240 4.194112 2.369478 2.799259 4.800965 0.000000 7.815769 5.933530 9.387194 9.211523 9.338626 4.290679 5.997343 6.295232 4.183545 1.215120 1.225312 2.978158 5.052913 5.154692 3.798152 0.000000 4.027445 5.241233 5.110800 5.032979 5.016277 2.898294 3.530224 3.610494 2.842183 5.558432 3.890909 1.404021 2.548826 2.553630 2.883239 4.354029 0.000000 2.704738 4.960609 4.858429 4.297849 4.288472 2.303997 2.315543 4.737628 4.255699 6.356643 4.922720 2.502032 1.490938 3.826131 3.054257 5.215832 1.428347 0.000000 4.491612 6.349558 4.239116 4.656483 4.667229 4.245329 4.717822 2.299524 2.316998 6.450617 4.542658 2.433246 3.827577 1.475625 4.092717 5.240586 1.429195 2.442605 0.000000 2.660289 6.797366 2.408949 2.377382 2.378967 4.645624 4.235570 4.042668 4.734353 8.387000 6.617747 4.255762 3.792386 3.738871 5.141711 7.187433 2.853284 2.450590 2.429986 0.000000 1.698062 5.804381 3.685715 2.977365 2.961689 3.445293 2.845794 4.893618 5.006580 7.732213 6.189714 3.762633 2.479485 4.267595 4.261508 6.577336 2.452582 1.400155 2.794783 1.411306 0.000000 3.954032 7.032070 2.831801 3.466389 3.487879 4.951077 4.989885 2.656197 3.543855 7.818052 5.904029 3.731991 4.303018 2.443290 5.065880 6.606785 2.470090 2.816354 1.407707 1.389580 2.415634 0.000000 5.691801 3.899010 7.538498 7.370668 7.139861 2.836798 3.863465 5.319588 3.700153 3.609890 2.820699 1.405636 3.059113 4.155935 1.376766 2.544266 2.508698 3.140959 3.694611 5.241933 4.497450 4.910260 0.000000 2.910936 7.875067 1.339502 1.342136 1.341464 5.896115 5.186205 5.005097 6.068428 9.880785 8.096294 5.756957 4.975007 4.975699 6.498695 8.684184 4.353934 3.804295 3.824253 1.501626 2.501919 2.534890 6.709955 0.000000 6.981841 4.469251 8.882878 8.682240 8.551452 3.601875 4.938092 6.245041 4.328603 2.296373 2.303380 2.475201 4.161414 5.078111 2.439574 1.464634 3.788555 4.459149 4.883959 6.595869 5.845393 6.184535 1.424178 8.077728 0.000000 7.712964 3.971651 9.950724 9.696880 9.397074 4.331474 5.354333 7.488245 5.632940 2.704058 3.567728 3.743747 4.845955 6.352960 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5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22398 0.97527 1.00815 1.10350 0.91819 1.80012 1.78891 1.79946 0.22635 0.22766 0.22693 0.90364 0.75677 0.88848 0.78081 0.60056 0.85294 0.74384 1.22400 0.97488 1.00909 1.09996 0.90955 1.80282 1.79989 1.78570 0.22643 0.22728 0.22790 0.93435 0.88972 0.71503 0.89618 0.88625 0.55367 1.13095 0.86126 1.02940 0.89292 1.31060 1.22862 1.40832 0.42152 0.35516 0.48728 1.13096 0.86126 1.02882 0.89880 1.34286 1.26852 1.33462 0.44036 0.38571 0.43276 1.13096 0.86126 1.02899 0.89859 1.39905 1.39830 1.14864 0.47578 0.47815 0.30261 1.13261 0.85888 0.98405 0.91475 1.01460 1.27341 1.05800 0.25721 0.39122 0.26735 1.13264 0.85884 0.98791 0.91259 1.18778 1.16027 0.99210 0.35238 0.31346 0.22134 1.13260 0.85890 0.98434 0.90680 1.16039 1.08608 1.10332 0.30100 0.26092 0.35721 1.13258 0.85894 0.97865 0.91832 0.93984 1.35892 1.05945 0.17390 0.42908 0.34148 1.13260 0.85892 0.98322 0.91233 0.94642 1.10008 1.30311 0.18122 0.35405 0.39289 1.13257 0.85896 0.97733 0.92076 1.12443 1.04215 1.19247 0.28340 0.32613 0.34388 1.15911 0.83106 0.81551 0.79169 0.93209 1.11487 1.06718 0.09510 0.36913 0.29084 1.15947 0.83055 0.89598 0.57056 0.99952 1.01073 0.97765 0.23160 0.21635 0.09938 1.15947 0.83054 0.89839 0.55683 0.97857 1.01423 0.99838 0.08919 0.16242 0.26965 1.15966 0.83035 0.87774 0.75270 1.13673 0.89773 0.91890 0.24459 0.24257 -0.07219 1.15947 0.83053 0.89889 0.55826 0.97712 0.99525 1.02011 0.04847 0.25373 0.20219 1.17435 0.81392 0.76444 0.32715 0.85066 0.91603 0.80988 -0.05373 -0.05221 0.14372 1.17425 0.81381 0.75720 0.30991 0.88635 0.82328 0.89540 -0.23231 -0.12307 0.15657 1.17425 0.81384 0.75356 0.41318 0.92558 0.80920 0.87545 -0.13979 -0.03728 0.20723 1.17418 0.81394 0.74875 0.37532 0.87746 0.91916 0.86684 -0.07692 -0.30792 0.14948 1.17431 0.81371 0.74098 0.77946 0.93424 0.86347 0.81636 0.21192 0.08077 0.21757 1.17435 0.81390 0.75158 0.64694 0.92620 0.94521 0.75038 0.24230 0.21057 0.19528 1.17438 0.81402 0.77503 0.27309 0.88934 0.80403 0.85694 0.09541 0.16161 0.04079 1.17459 0.81379 0.81915 0.23541 0.92390 0.73115 0.73959 0.11292 0.11008 0.08762 1.17424 0.81394 0.75628 0.37848 0.92215 0.88763 0.80762 -0.08566 0.17780 -0.00945 1.17441 0.81401 0.76236 0.54751 0.95847 0.74269 0.90745 0.13914 0.16725 0.01031 1.17432 0.81412 0.75261 0.50800 0.90678 0.81465 0.92021 -0.03765 0.20651 0.04379 1.17438 0.81405 0.77026 0.56479 0.93023 0.80788 0.83502 0.22988 0.20381 -0.02849 0.49419 0.18656 0.43409 0.14786 0.50114 0.20365 0.50811 0.22418 2.3219 0.6030 -2.3192 3.3367 -170.0720 -185.0017 -178.0088 4.4925 -19.8703 5.1946 7.6222 -7.3076 -0.3146 4.4925 -19.8703 5.1946 122.5283 -16.9975 82.5359 -5.8705 12.8551 -39.8609 -22.7455 -6.2099 15.1271 -0.7319 -9499.4739 -2880.9559 -2428.7881 -24.0270 -414.3999 -251.0294 775.1015 -82.0710 676.5310 -1946.2079 -2042.0006 -870.2917 183.4173 11.2534 -5.1138 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 0 438.0595095999999 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123616 0.000000 4.530529 8.882692 0.000000 3.122962 8.718598 2.261529 0.000000 3.123059 7.652152 2.261971 2.270301 0.000000 4.042543 4.949959 7.033742 6.158139 6.514104 0.000000 2.935674 3.668352 6.682557 5.792156 5.480651 2.281520 0.000000 6.729520 8.140624 4.582497 5.987553 5.925737 6.503654 7.071772 0.000000 6.837034 7.346642 6.113699 6.874213 7.055666 5.241779 6.373258 2.278798 0.000000 9.054613 6.717255 10.587877 10.564107 10.711940 5.321429 6.899223 7.495751 5.294098 0.000000 7.746452 6.741524 8.582826 8.740006 9.011578 4.517153 6.197722 5.337716 3.084239 2.281379 0.000000 5.292920 5.029785 6.400064 6.505728 6.484737 2.918065 3.978129 4.163888 2.643250 4.259570 2.659257 0.000000 3.053277 4.307398 6.213461 5.418937 5.438023 1.291367 1.278987 6.145780 5.278435 6.105035 5.145295 2.948298 0.000000 6.078095 7.257085 4.873349 5.832566 5.890842 5.305567 6.071563 1.286689 1.298821 6.361423 4.199424 2.923198 5.062300 0.000000 5.254439 2.688177 7.395036 7.343121 6.766601 3.114243 2.989000 5.907100 4.780024 4.788102 4.230077 2.354850 2.719667 4.850757 0.000000 7.935543 6.018132 9.313049 9.350173 9.458011 4.409633 5.945513 6.303903 4.146171 1.287297 1.303521 2.985182 5.071838 5.138317 3.783605 0.000000 4.145444 5.277274 5.059890 5.137760 5.123528 2.925617 3.552995 3.667439 2.890446 5.628514 3.912612 1.394895 2.523219 2.548563 2.874316 4.361596 0.000000 2.794751 4.926701 4.866315 4.429279 4.396690 2.363628 2.387181 4.789922 4.299499 6.459501 5.023162 2.500582 1.491944 3.816456 3.015876 5.266129 1.436774 0.000000 4.604774 6.406856 4.102090 4.685257 4.717085 4.242311 4.760965 2.373083 2.385325 6.532681 4.526631 2.453058 3.799801 1.477968 4.113507 5.253848 1.433988 2.430633 0.000000 2.781152 6.784194 2.415206 2.439174 2.435629 4.656144 4.370282 4.119349 4.798828 8.498483 6.680567 4.283933 3.807539 3.751484 5.149180 7.238898 2.889789 2.456676 2.442165 0.000000 1.796181 5.762086 3.756083 3.111754 3.077439 3.468115 2.981843 4.977858 5.075025 7.848509 6.295645 3.786797 2.497019 4.285985 4.251301 6.641449 2.492827 1.412102 2.811035 1.422628 0.000000 4.077744 7.055109 2.700402 3.477862 3.519610 4.942080 5.079198 2.727681 3.595744 7.902864 5.902708 3.747720 4.290957 2.441683 5.076575 6.625322 2.483757 2.806122 1.404511 1.399999 2.429395 0.000000 5.752503 3.977394 7.472911 7.476476 7.229656 2.939297 3.735355 5.351195 3.805038 3.689043 2.872656 1.390877 3.008092 4.174778 1.363825 2.551335 2.492973 3.129151 3.701644 5.253565 4.506082 4.910824 0.000000 3.123467 7.902907 1.412124 1.414432 1.412341 5.959387 5.432177 5.006681 6.089868 10.006583 8.157733 5.795184 5.068391 4.941362 6.545457 8.748073 4.401768 3.860475 3.812224 1.512680 2.573639 2.506672 6.745983 0.000000 7.062152 4.551657 8.823354 8.812593 8.658937 3.727732 4.819554 6.273061 4.399765 2.368880 2.376524 2.478427 4.145036 5.096377 2.423257 1.466624 3.790390 4.479381 4.902919 6.629233 5.880552 6.200139 1.435268 8.133211 0.000000 7.771308 4.065743 9.907272 9.836135 9.505439 4.473193 5.188739 7.517815 5.743362 2.751796 3.637681 3.748807 4.826588 6.387989 2.804578 2.468293 4.947524 5.414929 6.127704 7.665284 6.791704 7.362022 2.457827 9.137231 1.415745 0.000000 7.380945 2.778816 9.828951 9.712280 9.130028 4.579070 4.650255 7.923364 6.441013 4.151980 4.810270 4.205677 4.631656 6.850511 2.435362 3.762635 5.142171 5.332176 6.378235 7.574395 6.602789 7.460777 2.816179 8.967345 2.441073 1.402396 0.000000 6.133309 1.806699 8.596447 8.486034 7.773563 3.919585 3.524955 7.136802 5.956336 4.942476 4.974485 3.583777 3.621823 6.112076 1.334045 4.211597 4.206327 4.216852 5.436903 6.363691 5.383106 6.370931 2.334848 7.698900 2.745240 2.398587 1.417322 0.000000 4.950149 7.988298 2.305755 3.696854 3.759956 5.999508 6.157721 2.346128 3.847493 8.625908 6.522491 4.601342 5.383029 2.590955 6.029632 7.356998 3.455684 3.898450 2.149492 2.170865 3.429586 1.092722 5.809437 2.711225 7.041100 8.235947 8.381488 7.316162 0.000000 6.130038 5.932114 6.751644 6.998059 7.141821 3.638749 4.974740 3.875623 1.920651 3.882767 1.894550 1.042579 3.877788 2.624997 3.253607 2.619463 2.087894 3.363452 2.669802 4.834276 4.547513 4.055613 2.067149 6.315842 2.646668 4.039824 4.768673 4.377216 4.743275 0.000000 8.793370 4.959820 10.912656 10.836572 10.575962 5.305390 6.179082 8.300768 6.395393 2.383468 3.928049 4.632875 5.801645 7.177779 3.897250 2.641304 5.905988 6.428492 7.043851 8.682139 7.821096 8.324363 3.441681 10.167222 2.161360 1.093085 2.183118 3.411628 9.169147 4.753319 0.000000 8.154100 2.922876 10.776435 10.626019 9.949419 5.466216 5.339396 8.954670 7.503325 4.826558 5.783012 5.294840 5.502057 7.910389 3.411153 4.653536 6.196356 6.296866 7.431974 8.529943 7.515923 8.476827 3.906211 9.882059 3.444249 2.187118 1.091035 2.192553 9.399706 5.851190 2.554322 0.000000 0.2259645 0.1073476 0.0840492 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= 284 284 285 286 287 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= 17020 NPrTT= 89008 LenC2= 13478 LenP2D= 41838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 285 287 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2401.51610811268 -2401.37292881804 0.143179294640 -2402.01457588025 -0.641647062205 -2400.87515255567 1.139423324579 -2402.11510263017 -1.239950074495 -2402.24447767131 -0.129375041149 -2402.25459367520 -0.010116003883 -2402.25799795773 -0.003404282533 -2402.25870639369 -0.000708435959 -2402.25876832249 -0.000061928797 -2402.25880247377 -0.000034151289 -2402.25891277188 -0.000110298110 -2402.25890904732 0.000003724566 -2402.25890968798 -0.000000640661 -2402.25891597924 -0.000006291265 -2402.25891784623 -0.000001866985 -2402.25891787489 -0.000000028661 -2402.25891787936 -0.000000004467 -2402.25891787989 -0.000000000538 -2402.25891787998 -0.000000000082 -2402.25891787995 0.000000000025 -2402.25891788 21 2.396094869421e+03 -1.191731641966e+04 3.993353921617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299510 IEndB= 299510 NGot= 402653184 MDV= 402463035 LenX= 402463035 LenY= 402370178 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. 9.13504911e-01 2.37241808e-01 -9.12449360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 9 9 9 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.020679272 0.048465193 -0.016234620 -0.011435205 0.012997733 -0.040651077 -0.018135425 -0.065198810 0.018019857 -0.021956466 0.050905214 0.047837624 -0.002104966 0.012409925 -0.071684529 0.065522217 0.020835501 0.072657796 -0.015425638 0.054831957 -0.082924035 -0.061874300 -0.077110110 0.000196761 0.092629367 -0.006696625 0.035345312 0.094325666 0.016578496 0.027917645 -0.067780264 -0.043711592 0.058275414 0.009685379 -0.001850417 0.008119401 -0.033931089 -0.067153534 0.010334203 -0.025938215 0.065587432 -0.027261619 0.006646004 0.000729806 0.006471361 -0.020338723 0.021307514 -0.069889547 0.017051073 -0.005151360 0.006008908 -0.002210335 -0.014920093 -0.002171731 -0.013566655 0.013596353 -0.006073860 0.003579027 -0.005402108 0.001286242 0.013294443 -0.022693178 0.009605175 -0.004759153 -0.011520772 0.005018981 -0.015477263 -0.002977614 0.000310709 0.028024612 -0.006336097 0.006787747 0.000531694 0.005726553 -0.015984302 0.008700756 -0.004778862 0.014951948 0.003582475 0.004964456 -0.011221567 -0.000796809 -0.014824264 0.039857139 0.003934650 0.006565074 -0.002226098 -0.006252864 0.015231872 -0.021508925 -0.005017362 -0.000462101 -0.000854711 0.000172641 0.000054457 -0.000315601 0.094325666 0.032945343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2402.32975638816 -2402.32982907626 -0.000072688104 -2402.32982201576 0.000007060497 -2402.32982946095 -0.000007445184 -2402.32983016884 -0.000000707889 -2402.32983033341 -0.000000164579 -2402.32983037087 -0.000000037454 -2402.32983038535 -0.000000014481 -2402.32983038541 -0.000000000060 -2402.32983038566 -0.000000000246 -2402.32983038567 -0.000000000013 -2402.32983039 11 2.393726337805e+03 -1.181942856899e+04 3.946026707482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299510 IEndB= 299510 NGot= 402653184 MDV= 402463035 LenX= 402463035 LenY= 402370178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V -100.764376 -100.744189 -24.336419 -24.330571 -24.330062 -18.844667 -18.841677 -18.841110 -18.840626 -18.834069 -18.833377 -14.254646 -14.253298 -14.246475 -14.099605 -14.068058 -10.190013 -10.064177 -10.056650 -10.054278 -10.052461 -10.038342 -10.031517 -10.022141 -10.008917 -9.996095 -9.989083 -9.977555 -9.243185 -9.223051 -7.069869 -7.055222 -7.053772 -7.049003 -7.035556 -7.034066 -1.220084 -1.154607 -1.151403 -1.144058 -1.142944 -1.139328 -0.999597 -0.997060 -0.989078 -0.977290 -0.931382 -0.892881 -0.847051 -0.831099 -0.816834 -0.806138 -0.791062 -0.762635 -0.718673 -0.703636 -0.686147 -0.676758 -0.642163 -0.627201 -0.608857 -0.587772 -0.569365 -0.558861 -0.551981 -0.545796 -0.534314 -0.529123 -0.526344 -0.516504 -0.512120 -0.508136 -0.502542 -0.501027 -0.496075 -0.480482 -0.475258 -0.467863 -0.462443 -0.453835 -0.448591 -0.427837 -0.423480 -0.420805 -0.417055 -0.415755 -0.414311 -0.393341 -0.388806 -0.380685 -0.378169 -0.371221 -0.354632 -0.339814 -0.330292 -0.324100 -0.308877 -0.307765 -0.303398 -0.301184 -0.300185 -0.297983 -0.295623 -0.292600 -0.289216 -0.283781 -0.281212 -0.272808 -0.272254 -0.257069 -0.180798 -0.175567 -0.169475 -0.130541 -0.105097 -0.104294 -0.088466 -0.079460 -0.049298 -0.009855 -0.006604 0.004855 0.019810 0.022148 0.033324 0.044320 0.060246 0.070371 0.079821 0.101491 0.104149 0.108413 0.113842 0.121088 0.124708 0.137973 0.147989 0.156268 0.162636 0.169632 0.176997 0.188856 0.195818 0.201591 0.206381 0.208886 0.213350 0.219047 0.221084 0.237897 0.244082 0.254512 0.271353 0.277328 0.280121 0.287190 0.289140 0.291640 0.298010 0.300854 0.310307 0.310947 0.317296 0.323060 0.326445 0.332350 0.335727 0.341490 0.348835 0.357193 0.358276 0.372767 0.378361 0.386267 0.401430 0.415174 0.418489 0.441386 0.449823 0.459524 0.463437 0.468440 0.484532 0.487690 0.488786 0.497267 0.500042 0.509110 0.512146 0.516750 0.535034 0.543705 0.549188 0.558830 0.567599 0.570715 0.588543 0.602607 0.609897 0.626576 0.628986 0.639063 0.650126 0.657253 0.661597 0.671092 0.678793 0.688556 0.693195 0.704897 0.713528 0.715168 0.731452 0.736473 0.742432 0.747905 0.751433 0.756727 0.770279 0.779156 0.789879 0.795866 0.822843 0.831963 0.836245 0.852921 0.862822 0.870488 0.889261 0.896028 0.910853 0.926110 0.935353 0.942813 0.947763 0.964837 0.974558 0.998707 1.012967 1.021112 1.048352 1.057499 1.063200 1.071145 1.097338 1.107881 1.133786 1.151569 1.173879 1.181396 1.196922 1.248601 1.305992 1.321521 1.338786 1.357037 1.367881 1.411100 1.511314 1.567230 1.572233 1.624907 1.691513 1.708690 1.761228 1.787921 1.842606 2.171170 5.838930 5.839177 5.858930 5.862067 5.870442 5.899350 8.792252 8.829105 22.152971 22.269730 22.361333 22.414164 22.502501 22.514547 22.529482 22.590037 22.607713 22.635268 22.666512 22.718739 31.287680 31.311014 31.317386 31.471917 31.512852 41.416993 41.426392 41.444871 41.500006 41.514677 41.533133 52.877134 52.909079 53.037511 217.697094 217.741259 137.016717 137.016791 37.166444 37.166641 37.166725 29.116068 29.116249 29.116317 29.116461 29.116423 29.116673 22.047014 22.046800 22.046740 22.042882 22.043878 15.965136 15.956002 15.955824 15.955001 15.956526 15.953409 15.952719 15.953345 15.952399 15.952182 15.954125 15.954318 21.398453 21.398302 20.478242 20.497904 20.499030 20.478844 20.497250 20.498720 3.287488 2.500052 2.488320 3.866928 2.484385 3.871257 2.756536 2.769099 2.703667 2.071131 1.912028 1.878345 2.219596 2.056738 2.274592 2.067496 2.299739 2.060720 2.097005 2.229272 2.157720 2.238811 1.948549 1.930865 2.109765 2.247719 1.788318 1.916103 2.316551 2.714315 2.331576 2.364919 1.796019 2.108222 1.931916 1.791694 1.775743 2.122969 2.002595 2.460447 1.843792 2.376281 2.185723 1.810130 1.584277 1.640147 1.955701 1.659479 2.764403 2.382585 2.516232 2.375652 3.196181 2.923273 2.517980 3.450425 1.735050 1.564749 2.192766 1.724188 2.339816 2.430253 2.408185 2.336731 2.439401 2.363007 2.306633 2.255562 2.304868 2.321150 2.454854 2.513022 2.473412 1.901499 2.476768 2.559812 2.524060 1.951390 2.048413 2.018521 1.947791 2.854131 2.910430 2.755924 3.169332 2.952739 3.953002 3.352305 2.316935 3.310665 2.730184 2.931601 1.769574 1.891692 2.265575 2.295092 2.389799 2.870149 2.606405 2.250831 2.251736 2.158509 2.135117 2.836177 2.072840 1.761170 2.288118 1.666348 2.941005 1.678944 1.766861 1.694286 1.393680 2.031472 1.867248 1.704564 1.925315 1.881508 2.018474 1.731208 1.628644 1.696157 2.357196 1.921458 2.007367 1.722186 2.315244 2.118665 2.363123 2.240095 2.619918 1.890604 2.522444 1.934275 1.832207 1.972486 2.084716 1.755120 2.091900 1.954497 2.071723 2.674474 2.374586 2.032519 2.275241 2.558123 2.486180 2.695483 2.525708 2.403308 2.669967 2.899258 2.431085 2.473711 2.336735 2.574735 2.740084 2.697505 2.522107 2.662418 2.290259 2.418222 2.563032 2.649925 2.658833 2.598682 2.740685 2.582529 2.826684 2.528117 2.454564 2.483961 2.710660 2.499839 2.576921 2.534408 2.586688 2.810925 2.504608 2.570238 2.596966 2.968978 2.482698 2.554716 2.567128 2.606288 2.578940 2.825790 2.629444 2.769011 2.870502 2.984058 2.794062 2.743091 2.675469 3.021727 3.283011 2.909868 2.908139 3.035917 2.859564 2.928216 3.035694 2.956969 3.133188 3.280808 3.324473 3.359004 3.227535 3.093597 3.074604 3.274105 3.556466 3.062281 3.562625 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74387 1.22395 0.97559 1.00862 1.10582 0.91969 1.80003 1.78656 1.80000 0.22669 0.22830 0.22722 0.89821 0.72069 0.89118 0.82239 0.61763 0.88269 0.74386 1.22397 0.97519 1.00945 1.10026 0.91564 1.80235 1.79961 1.78495 0.22686 0.22765 0.22853 0.92357 0.88184 0.69819 0.91469 0.90193 0.60177 1.13103 0.86122 1.03197 0.90965 1.35696 1.15786 1.39547 0.46057 0.35621 0.49201 1.13105 0.86121 1.03275 0.91369 1.33547 1.26234 1.30669 0.44783 0.41360 0.44024 1.13105 0.86121 1.03284 0.91362 1.39925 1.39551 1.11018 0.48252 0.48867 0.32745 1.13279 0.85876 0.99474 0.93721 1.02643 1.24317 1.00654 0.30732 0.40297 0.26021 1.13281 0.85872 0.99844 0.93669 1.15985 1.15233 0.95890 0.37202 0.33846 0.22246 1.13278 0.85878 0.99497 0.93142 1.12918 1.02441 1.12718 0.32902 0.26212 0.37815 1.13276 0.85880 0.98970 0.94446 0.91445 1.35553 1.01630 0.21357 0.44460 0.33139 1.13278 0.85880 0.99347 0.93554 0.90016 1.11228 1.26953 0.20173 0.37421 0.40514 1.13275 0.85882 0.98804 0.94676 1.10301 1.01185 1.17344 0.30325 0.32780 0.36992 1.15907 0.83106 0.81862 0.77216 0.94082 1.11639 1.07881 0.08228 0.36518 0.27375 1.15965 0.83050 0.88919 0.66663 0.97798 0.98455 0.94777 0.26186 0.21687 0.07462 1.15964 0.83050 0.89108 0.65126 0.95775 0.98383 0.97242 0.12984 0.14684 0.26029 1.15959 0.83042 0.87533 0.73133 1.15346 0.90076 0.92464 0.24341 0.23104 -0.08560 1.15964 0.83048 0.89119 0.65327 0.95265 0.97077 0.99149 0.06432 0.25345 0.20077 1.17434 0.81394 0.76401 0.32589 0.85181 0.91010 0.81551 -0.04438 -0.02197 0.14631 1.17429 0.81385 0.75864 0.32742 0.87948 0.81502 0.89305 -0.24119 -0.14011 0.15542 1.17428 0.81385 0.75529 0.40619 0.92913 0.80301 0.86674 -0.15055 -0.05417 0.18681 1.17422 0.81399 0.74990 0.39900 0.87137 0.91154 0.86130 -0.11937 -0.27227 0.15632 1.17443 0.81377 0.73388 0.83206 0.91313 0.82871 0.80331 0.19384 0.06899 0.21161 1.17435 0.81389 0.75424 0.64030 0.92641 0.94289 0.75355 0.19031 0.20363 0.19073 1.17435 0.81404 0.77506 0.25923 0.89204 0.81350 0.85674 0.08481 0.16445 0.05421 1.17485 0.81375 0.80974 0.34901 0.89186 0.69320 0.70697 0.10459 0.10314 0.08045 1.17427 0.81396 0.75749 0.37917 0.91827 0.87984 0.80547 -0.08013 0.16392 -0.03234 1.17442 0.81402 0.76362 0.55099 0.96271 0.74355 0.89653 0.13790 0.16332 0.02049 1.17435 0.81413 0.75479 0.51875 0.90576 0.80888 0.91189 -0.04475 0.20258 0.05418 1.17447 0.81408 0.76345 0.60233 0.91904 0.79663 0.81026 0.21329 0.19285 -0.01422 0.49813 0.17315 0.44728 0.13659 0.50303 0.19535 0.50680 0.21864 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 F F F O O O O O O N N N N N C C C C C C C C C C C C H H H H 0.120859 0.039710 -0.152953 -0.144867 -0.142314 -0.170141 -0.130684 -0.168008 -0.201554 -0.183626 -0.215639 -0.438147 -0.009618 0.016567 0.035618 0.031970 0.264449 0.564140 0.269432 0.454002 -0.573753 -0.590297 0.111578 0.272451 0.220073 -0.227560 -0.100557 -0.272165 0.328723 0.416135 0.301616 0.274559 0.00000 8.96167124e-01 3.34774808e-01 -1.04655561e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2778 0.8509 -2.6601 3.6040 -169.5359 -187.1977 -181.8091 4.2881 -20.5816 6.4335 9.9783 -7.6834 -2.2949 4.2881 -20.5816 6.4335 128.4347 -18.7469 85.6466 -7.5092 16.3414 -44.2976 -27.0847 -5.5429 11.2356 4.9069 -9573.7935 -2982.1133 -2546.3869 -25.0633 -457.9930 -275.9896 828.7455 -88.7281 753.0485 -1984.4605 -2087.2781 -918.6031 206.8888 2.7236 -4.2260 0 -2402.3298304 9.65E-9 6.014E-5 7.4186233,-5.7124306,-1.7061928,3.1881338,-15.3019276,4.7831569 C01 [X(C12H4Cl2F3N5O6)] 0.8961671 0.3347748 -1.0465556 @ 0.000044125 -0.000018950 0.000024695 0.000011483 -0.000014337 0.000052751 0.000006758 -0.000022905 0.000002575 0.000035073 0.000016278 -0.000009703 0.000031843 -0.000014094 0.000073367 -0.000051067 0.000000723 -0.000024333 -0.000047178 -0.000083878 0.000153192 0.000037977 0.000110544 0.000042436 0.000094812 -0.000000593 0.000071234 -0.000126098 0.000039863 0.000000345 0.000076850 -0.000001996 0.000078566 -0.000082771 -0.000036816 -0.000110071 0.000038237 0.000141794 -0.000167786 -0.000144616 -0.000078078 -0.000147263 -0.000026567 -0.000016623 -0.000033769 0.000130368 -0.000111763 -0.000031405 0.000069353 0.000036615 0.000039851 -0.000090572 -0.000007521 0.000063186 -0.000010922 -0.000059494 0.000051612 -0.000007785 0.000080941 -0.000016882 -0.000004130 -0.000035106 -0.000108589 0.000063454 -0.000042044 0.000051629 0.000056533 -0.000019672 0.000053769 -0.000057321 0.000034120 -0.000081597 -0.000028182 0.000046921 0.000010770 0.000010740 0.000018234 0.000008820 0.000010671 -0.000014032 0.000014391 -0.000024957 0.000005149 -0.000068664 0.000019347 0.000000949 -0.000002592 -0.000031677 0.000051910 0.000009536 -0.000003003 -0.000004625 0.000002478 -0.000000780 -0.000001516 -0.000002548 438.0595095999999 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183123 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H4Cl2F3N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 438.0595095999999 0 1 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23193.inp" -scrdir="/scratch/" chk=000183123-Freq.chk nprocshared=4 mem=3GB #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 000183123 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 19 19 19 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000214 0.000072 0.009330 0.003414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3077.3456752425 304 712 304 110 110 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 0 438.0595095999999 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123616 0.000000 4.530529 8.882692 0.000000 3.122962 8.718598 2.261530 0.000000 3.123059 7.652152 2.261972 2.270301 0.000000 4.042543 4.949958 7.033742 6.158139 6.514104 0.000000 2.935674 3.668351 6.682558 5.792157 5.480651 2.281519 0.000000 6.729520 8.140624 4.582497 5.987554 5.925737 6.503654 7.071773 0.000000 6.837033 7.346643 6.113699 6.874214 7.055666 5.241779 6.373259 2.278798 0.000000 9.054612 6.717255 10.587876 10.564107 10.711939 5.321429 6.899223 7.495751 5.294098 0.000000 7.746452 6.741524 8.582826 8.740007 9.011578 4.517153 6.197723 5.337716 3.084239 2.281378 0.000000 5.292920 5.029785 6.400064 6.505728 6.484737 2.918065 3.978129 4.163888 2.643250 4.259570 2.659258 0.000000 3.053277 4.307398 6.213462 5.418938 5.438024 1.291367 1.278987 6.145780 5.278436 6.105035 5.145295 2.948299 0.000000 6.078095 7.257085 4.873349 5.832567 5.890842 5.305568 6.071564 1.286688 1.298821 6.361423 4.199425 2.923198 5.062301 0.000000 5.254439 2.688177 7.395036 7.343121 6.766601 3.114242 2.989001 5.907100 4.780024 4.788101 4.230077 2.354850 2.719667 4.850757 0.000000 7.935543 6.018132 9.313048 9.350173 9.458011 4.409633 5.945513 6.303903 4.146171 1.287297 1.303521 2.985182 5.071838 5.138317 3.783605 0.000000 4.145444 5.277274 5.059890 5.137760 5.123528 2.925617 3.552995 3.667439 2.890447 5.628514 3.912612 1.394895 2.523219 2.548564 2.874315 4.361596 0.000000 2.794751 4.926700 4.866315 4.429279 4.396691 2.363627 2.387181 4.789922 4.299499 6.459500 5.023162 2.500582 1.491944 3.816457 3.015876 5.266128 1.436773 0.000000 4.604774 6.406856 4.102090 4.685257 4.717085 4.242311 4.760965 2.373083 2.385325 6.532681 4.526631 2.453058 3.799802 1.477968 4.113507 5.253848 1.433988 2.430633 0.000000 2.781152 6.784194 2.415206 2.439174 2.435629 4.656144 4.370282 4.119349 4.798827 8.498483 6.680567 4.283933 3.807539 3.751483 5.149180 7.238898 2.889789 2.456676 2.442164 0.000000 1.796180 5.762086 3.756084 3.111755 3.077440 3.468115 2.981843 4.977858 5.075025 7.848508 6.295645 3.786797 2.497019 4.285985 4.251301 6.641448 2.492827 1.412102 2.811035 1.422629 0.000000 4.077744 7.055109 2.700402 3.477863 3.519611 4.942080 5.079198 2.727681 3.595744 7.902864 5.902708 3.747720 4.290957 2.441682 5.076575 6.625322 2.483757 2.806122 1.404510 1.399999 2.429396 0.000000 5.752502 3.977393 7.472911 7.476476 7.229656 2.939296 3.735355 5.351195 3.805039 3.689043 2.872657 1.390878 3.008092 4.174778 1.363824 2.551336 2.492973 3.129150 3.701644 5.253564 4.506081 4.910824 0.000000 3.123467 7.902907 1.412124 1.414433 1.412342 5.959387 5.432177 5.006681 6.089867 10.006582 8.157733 5.795183 5.068391 4.941362 6.545457 8.748072 4.401767 3.860475 3.812223 1.512680 2.573639 2.506672 6.745983 0.000000 7.062152 4.551657 8.823354 8.812594 8.658936 3.727732 4.819554 6.273061 4.399765 2.368880 2.376524 2.478427 4.145036 5.096377 2.423257 1.466625 3.790390 4.479380 4.902919 6.629233 5.880551 6.200139 1.435268 8.133211 0.000000 7.771308 4.065743 9.907273 9.836136 9.505439 4.473193 5.188739 7.517815 5.743362 2.751796 3.637681 3.748807 4.826588 6.387990 2.804578 2.468293 4.947524 5.414929 6.127705 7.665284 6.791704 7.362022 2.457828 9.137231 1.415745 0.000000 7.380945 2.778816 9.828952 9.712281 9.130028 4.579069 4.650256 7.923364 6.441013 4.151980 4.810270 4.205678 4.631656 6.850512 2.435362 3.762635 5.142171 5.332176 6.378235 7.574395 6.602789 7.460777 2.816179 8.967345 2.441073 1.402397 0.000000 6.133308 1.806699 8.596447 8.486034 7.773563 3.919584 3.524955 7.136802 5.956336 4.942476 4.974486 3.583777 3.621823 6.112076 1.334045 4.211597 4.206326 4.216851 5.436903 6.363691 5.383105 6.370931 2.334847 7.698900 2.745239 2.398587 1.417322 0.000000 4.950149 7.988298 2.305754 3.696854 3.759956 5.999508 6.157721 2.346128 3.847493 8.625908 6.522492 4.601342 5.383030 2.590955 6.029633 7.356998 3.455684 3.898450 2.149492 2.170865 3.429586 1.092722 5.809437 2.711225 7.041100 8.235947 8.381488 7.316162 0.000000 6.130037 5.932114 6.751645 6.998060 7.141822 3.638749 4.974740 3.875624 1.920652 3.882766 1.894550 1.042578 3.877789 2.624999 3.253606 2.619462 2.087895 3.363452 2.669803 4.834276 4.547513 4.055613 2.067149 6.315842 2.646668 4.039823 4.768672 4.377216 4.743276 0.000000 8.793370 4.959820 10.912656 10.836572 10.575961 5.305389 6.179081 8.300767 6.395392 2.383468 3.928049 4.632875 5.801644 7.177779 3.897249 2.641304 5.905988 6.428492 7.043850 8.682138 7.821095 8.324362 3.441681 10.167221 2.161360 1.093085 2.183118 3.411628 9.169147 4.753318 0.000000 8.154099 2.922876 10.776435 10.626019 9.949419 5.466215 5.339395 8.954669 7.503325 4.826558 5.783012 5.294839 5.502057 7.910389 3.411152 4.653536 6.196356 6.296866 7.431973 8.529943 7.515922 8.476826 3.906211 9.882058 3.444248 2.187118 1.091034 2.192553 9.399706 5.851188 2.554322 0.000000 C12H4Cl2F3N5O6 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 0 438.0595095999999 AuxInfo=1/0/N:26,27,22,20,25,19,28,21,17,18,23,24,2,1,3,4,5,15,12,16,14,13,10,11,8,9,6,7/E:(15,16,17)(23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.2,23.1,24.1,25.1,26.1,27.1,28.1/rA:32ClClFFFO1O1O1O1O1O1NNNN2NC3C3C3C3C3C3C3CC3C3C3C3HHHH/rB:;;;;;;;;;;;s6s7;s8s9;;s10s11;s12;s13s17;s14s17;;s1s18s20;s19s20;s12s15;s3s4s5s20;s16s23;s25;s26;s2s15s27;s22;s12;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2259644 0.1073477 0.0840492 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 89008 LenC2= 13478 LenP2D= 41838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.16D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 286 286 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2401.50348220447 -2401.64623528962 -0.142753085149 -2397.99416665747 3.652068632155 -2399.54383416293 -1.549667505461 -2397.92821060711 1.615623555820 -2402.10377504907 -4.175564441961 -2397.84170304420 4.262072004869 -2401.65537139996 -3.813668355761 -2402.19144571549 -0.536074315528 -2402.19006502687 0.001380688620 -2402.23835015663 -0.048285129762 -2402.32437495828 -0.086024801647 -2402.32849854568 -0.004123587406 -2402.32965690521 -0.001158359527 -2402.32974361606 -0.000086710851 -2402.32977349082 -0.000029874757 -2402.32978743863 -0.000013947814 -2402.32982288714 -0.000035448506 -2402.32982679564 -0.000003908498 -2402.32981258915 0.000014206487 -2402.32982726899 -0.000014679843 -2402.32982828116 -0.000001012168 -2402.32982830396 -0.000000022798 -2402.32982831670 -0.000000012741 -2402.32982831713 -0.000000000426 -2402.32982831706 0.000000000067 -2402.32982831721 -0.000000000151 -2402.32982831730 -0.000000000085 -2402.32982832 28 2.393726409615e+03 -1.181942894528e+04 3.946027032107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 299998 IEndB= 299998 NGot= 402653184 MDV= 402462547 LenX= 402462547 LenY= 402369690 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= 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= 402652556 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= 690000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.16D-14 1.01D-09 XBig12= 1.36D+03 2.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.16D-14 1.01D-09 XBig12= 1.15D+03 6.84D+00. 96 vectors produced by pass 2 Test12= 2.16D-14 1.01D-09 XBig12= 2.36D+00 1.98D-01. 96 vectors produced by pass 3 Test12= 2.16D-14 1.01D-09 XBig12= 6.62D-03 5.54D-03. 96 vectors produced by pass 4 Test12= 2.16D-14 1.01D-09 XBig12= 3.80D-06 1.51D-04. 53 vectors produced by pass 5 Test12= 2.16D-14 1.01D-09 XBig12= 6.36D-10 3.18D-06. 3 vectors produced by pass 6 Test12= 2.16D-14 1.01D-09 XBig12= 1.86D-13 5.70D-08. 2 vectors produced by pass 7 Test12= 2.16D-14 1.01D-09 XBig12= 5.22D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 538 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.163 1.527 274.411 -20.367 -6.632 132.874 768.114 27.469 683.608 -126.418 -45.338 295.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6067.400S 2017-10-16T06:04:20.000+02:00 -100.76438 -100.74419 -24.33641 -24.33057 -24.33007 -18.84467 -18.84167 -18.84112 -18.84062 -18.83407 -18.83337 -14.25465 -14.25329 -14.24647 -14.09960 -14.06806 -10.19001 -10.06418 -10.05664 -10.05427 -10.05246 -10.03834 -10.03151 -10.02214 -10.00892 -9.99609 -9.98908 -9.97755 -9.24318 -9.22305 -7.06987 -7.05522 -7.05377 -7.04900 -7.03555 -7.03407 -1.22008 -1.15461 -1.15140 -1.14405 -1.14294 -1.13933 -0.99960 -0.99706 -0.98908 -0.97729 -0.93138 -0.89288 -0.84705 -0.83110 -0.81683 -0.80614 -0.79106 -0.76263 -0.71867 -0.70363 -0.68615 -0.67676 -0.64216 -0.62720 -0.60885 -0.58777 -0.56937 -0.55886 -0.55198 -0.54579 -0.53431 -0.52912 -0.52634 -0.51650 -0.51212 -0.50813 -0.50254 -0.50102 -0.49607 -0.48048 -0.47526 -0.46786 -0.46244 -0.45383 -0.44859 -0.42783 -0.42348 -0.42080 -0.41705 -0.41575 -0.41431 -0.39334 -0.38880 -0.38068 -0.37817 -0.37122 -0.35463 -0.33981 -0.33029 -0.32410 -0.30888 -0.30776 -0.30340 -0.30118 -0.30018 -0.29798 -0.29563 -0.29260 -0.28922 -0.28378 -0.28121 -0.27281 -0.27226 -0.25707 -0.18080 -0.17557 -0.16948 -0.13054 -0.10510 -0.10429 -0.08846 -0.07946 -0.04930 -0.00985 -0.00661 0.00486 0.01981 0.02215 0.03333 0.04432 0.06024 0.07037 0.07983 0.10150 0.10414 0.10840 0.11385 0.12109 0.12472 0.13797 0.14799 0.15627 0.16262 0.16964 0.17700 0.18886 0.19583 0.20165 0.20637 0.20892 0.21339 0.21904 0.22108 0.23793 0.24410 0.25452 0.27135 0.27733 0.28013 0.28720 0.28914 0.29164 0.29798 0.30088 0.31032 0.31099 0.31731 0.32311 0.32643 0.33237 0.33574 0.34151 0.34884 0.35718 0.35832 0.37274 0.37839 0.38629 0.40143 0.41517 0.41851 0.44136 0.44984 0.45951 0.46345 0.46844 0.48453 0.48769 0.48883 0.49727 0.50003 0.50910 0.51215 0.51674 0.53508 0.54368 0.54920 0.55883 0.56760 0.57070 0.58855 0.60261 0.60990 0.62657 0.62899 0.63908 0.65014 0.65728 0.66162 0.67108 0.67883 0.68855 0.69321 0.70492 0.71352 0.71520 0.73144 0.73647 0.74246 0.74790 0.75142 0.75674 0.77029 0.77916 0.78988 0.79587 0.82285 0.83198 0.83626 0.85294 0.86282 0.87049 0.88929 0.89604 0.91084 0.92613 0.93536 0.94284 0.94777 0.96484 0.97453 0.99871 1.01299 1.02111 1.04835 1.05747 1.06319 1.07116 1.09729 1.10788 1.13379 1.15157 1.17388 1.18140 1.19693 1.24861 1.30601 1.32148 1.33881 1.35707 1.36788 1.41114 1.51140 1.56724 1.57224 1.62486 1.69153 1.70870 1.76124 1.78792 1.84264 2.17118 5.83894 5.83919 5.85893 5.86211 5.87045 5.89934 8.79226 8.82909 22.15298 22.26973 22.36134 22.41417 22.50251 22.51455 22.52948 22.59004 22.60772 22.63527 22.66652 22.71874 31.28768 31.31102 31.31739 31.47192 31.51286 41.41700 41.42640 41.44486 41.50000 41.51468 41.53314 52.87713 52.90908 53.03751 217.69710 217.74126 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 F F F O O O O O O N N N N N C C C C C C C C C C C C H H H H 0.120806 0.039714 -0.152964 -0.144879 -0.142333 -0.170114 -0.130623 -0.168036 -0.201573 -0.183645 -0.215635 -0.438312 -0.009752 0.016573 0.035590 0.032004 0.264672 0.564268 0.269472 0.453845 -0.573685 -0.590369 0.111799 0.272496 0.219992 -0.227726 -0.100603 -0.272073 0.328764 0.416116 0.301662 0.274546 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 24 25 26 27 28 Cl Cl F F F O O O O O O N N N N N C C C C C C C C C C C C 0.120806 0.039714 -0.152964 -0.144879 -0.142333 -0.170114 -0.130623 -0.168036 -0.201573 -0.183645 -0.215635 -0.022196 -0.009752 0.016573 0.035590 0.032004 0.264672 0.564268 0.269472 0.453845 -0.573685 -0.261604 0.111799 0.272496 0.219992 0.073935 0.173943 -0.272073 0.00000 9.13363932e-01 -9.19505706e-01 5.75328746e-01 3.45163095e+02 1.52689569e+00 2.74410879e+02 -2.03666206e+01 -6.63151447e+00 1.32874480e+02 -4.6813 -2.0736 -0.0026 -0.0021 0.0005 4.4672 21.8566 26.9424 38.6383 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 21.8391 26.9333 38.6319 44.1691 58.7953 68.1414 72.8175 81.4162 88.7526 99.8438 118.4644 137.7771 141.3734 183.1621 194.0777 205.1654 218.6697 236.8889 248.5697 262.4249 283.5748 286.5768 302.8837 308.5429 311.3256 360.6438 365.3376 381.4307 400.0207 434.7105 447.9427 474.5322 482.3618 494.1649 525.2717 545.3813 573.1518 587.5526 608.8076 618.9354 646.0598 656.8651 670.2219 672.9262 694.3373 708.0645 713.4944 718.5022 744.0408 757.1103 773.6676 797.3148 811.0780 829.8314 876.7281 911.1114 948.5610 954.2782 980.5500 1010.1329 1025.6278 1031.2502 1075.7487 1128.4612 1138.6371 1147.6868 1184.2031 1198.8539 1206.9428 1228.9058 1242.5270 1284.2318 1329.1786 1348.4124 1356.6096 1367.8765 1379.0514 1395.6113 1403.1491 1434.4867 1464.5480 1487.1531 1541.3053 1560.0374 1580.2860 1612.5542 3182.0122 3187.3928 3190.1859 3203.9827 15.1148 17.4536 11.7504 16.6372 20.9043 13.2522 9.5914 15.7178 13.9566 15.9319 11.9615 17.1216 15.5875 15.4399 12.3006 10.6443 19.1206 11.6733 11.1543 8.1249 13.2995 16.7785 7.8928 17.7684 17.7741 8.5701 10.5155 13.0064 8.2762 8.3579 4.8658 12.4883 10.6515 11.2434 9.8462 8.4212 8.8477 9.2955 7.7031 8.8544 6.2133 8.3102 8.7258 8.0088 11.0392 8.5136 7.2874 6.2215 3.5637 8.7099 3.8132 3.7969 9.4850 1.4403 10.9704 8.9553 1.9262 3.0601 1.3462 8.9632 5.4022 11.1935 11.7492 1.8061 2.7457 2.6951 5.8156 7.5405 5.9793 2.9227 3.1945 3.9875 6.1193 5.7267 8.2290 6.7146 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